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 2ky4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVFKRVAGI KDKAAIKTLI SAAYRQIFER DIAPYIAQNE FSGWESKLGN DATA SEQUENCE GEITVKEFIE GLGYSNLYLK EFYTPYPNTK VIELGTKHFL GRAPIDQAEI DATA SEQUENCE RKYNQILATQ GIRAFINALV NSQEYNEVFG EDTVPYRRFP TLEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.493 4.480 0.022 0.000 0.227 1 M C 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 5.052 125.366 120.400 -0.144 0.000 2.166 2 K HA 0.076 4.236 4.320 -0.267 0.000 0.273 2 K C -1.065 175.325 176.600 -0.350 0.000 1.095 2 K CA -0.285 55.851 56.287 -0.252 0.000 0.985 2 K CB -0.792 31.590 32.500 -0.197 0.000 1.172 2 K HN 0.060 8.252 8.250 -0.098 0.000 0.401 3 V N 6.572 126.271 119.914 -0.358 0.000 2.372 3 V HA 0.002 3.902 4.120 -0.366 0.000 0.261 3 V C -0.760 175.161 176.094 -0.289 0.000 1.055 3 V CA -0.242 61.876 62.300 -0.304 0.000 0.930 3 V CB -0.595 31.112 31.823 -0.193 0.000 1.031 3 V HN 0.143 8.149 8.190 -0.306 0.000 0.479 4 F N 9.523 129.457 119.950 -0.028 0.000 2.413 4 F HA 0.069 4.579 4.527 -0.029 0.000 0.359 4 F C -1.387 174.443 175.800 0.050 0.000 1.122 4 F CA -0.214 57.785 58.000 -0.003 0.000 1.160 4 F CB 0.005 38.989 39.000 -0.026 0.000 1.146 4 F HN 0.352 8.746 8.300 0.156 0.000 0.514 5 K N 2.036 122.522 120.400 0.144 0.000 2.522 5 K HA 0.461 4.945 4.320 0.112 -0.097 0.275 5 K C -1.623 175.001 176.600 0.040 0.000 1.006 5 K CA -2.034 54.313 56.287 0.100 0.000 0.890 5 K CB 3.304 35.863 32.500 0.097 0.000 1.475 5 K HN -0.149 8.141 8.250 0.067 0.000 0.441 6 R N 1.417 121.924 120.500 0.011 0.000 2.216 6 R HA 0.017 4.341 4.340 -0.026 0.000 0.332 6 R C -0.557 175.732 176.300 -0.019 0.000 1.056 6 R CA -0.188 55.900 56.100 -0.020 0.000 0.901 6 R CB 0.402 30.677 30.300 -0.042 0.000 1.039 6 R HN 0.050 8.213 8.270 0.018 0.117 0.456 7 V N 5.850 125.749 119.914 -0.025 0.000 2.546 7 V HA 0.017 4.124 4.120 -0.022 0.000 0.284 7 V C 0.152 176.229 176.094 -0.028 0.000 1.050 7 V CA -1.025 61.260 62.300 -0.026 0.000 0.981 7 V CB 1.254 33.059 31.823 -0.030 0.000 0.990 7 V HN 0.299 8.472 8.190 -0.028 0.000 0.474 8 A N 7.499 130.304 122.820 -0.025 0.000 2.897 8 A HA -0.156 4.148 4.320 -0.027 0.000 0.287 8 A C -0.210 177.359 177.584 -0.024 0.000 1.748 8 A CA 1.148 53.171 52.037 -0.024 0.000 1.397 8 A CB -1.903 17.085 19.000 -0.020 0.000 1.049 8 A HN 0.574 8.711 8.150 -0.022 0.000 0.592 9 G N 2.327 111.111 108.800 -0.027 0.000 3.743 9 G HA2 -0.170 3.775 3.960 -0.024 0.000 0.220 9 G HA3 -0.170 3.775 3.960 -0.024 0.000 0.220 9 G C -0.348 174.535 174.900 -0.030 0.000 0.914 9 G CA 0.305 45.390 45.100 -0.026 0.000 0.851 9 G HN -0.101 8.171 8.290 -0.031 0.000 0.573 10 I N 4.199 124.748 120.570 -0.035 0.000 2.455 10 I HA -0.295 3.855 4.170 -0.035 0.000 0.303 10 I C -1.054 175.035 176.117 -0.046 0.000 1.180 10 I CA 0.626 61.903 61.300 -0.040 0.000 1.469 10 I CB -1.717 36.257 38.000 -0.044 0.000 1.480 10 I HN -0.335 7.854 8.210 -0.036 0.000 0.669 11 K N 5.586 125.963 120.400 -0.038 0.000 2.404 11 K HA 0.087 4.379 4.320 -0.047 0.000 0.194 11 K C -1.114 175.463 176.600 -0.038 0.000 1.023 11 K CA -1.250 55.014 56.287 -0.039 0.000 1.094 11 K CB 0.487 32.969 32.500 -0.029 0.000 0.841 11 K HN -0.412 7.781 8.250 -0.032 0.038 0.523 12 D N 1.090 121.468 120.400 -0.037 0.000 2.343 12 D HA 0.023 4.648 4.640 -0.025 0.000 0.255 12 D C 0.848 177.124 176.300 -0.041 0.000 1.187 12 D CA 0.450 54.431 54.000 -0.031 0.000 0.875 12 D CB 0.856 41.641 40.800 -0.025 0.000 1.136 12 D HN -0.280 7.986 8.370 -0.038 0.082 0.469 13 K N 4.773 125.152 120.400 -0.035 0.000 2.211 13 K HA -0.261 4.023 4.320 -0.061 0.000 0.203 13 K C 1.828 178.405 176.600 -0.037 0.000 1.050 13 K CA 2.590 58.852 56.287 -0.041 0.000 0.945 13 K CB -0.337 32.149 32.500 -0.023 0.000 0.732 13 K HN 0.600 8.834 8.250 -0.025 0.000 0.451 14 A N -0.132 122.675 122.820 -0.023 0.000 1.873 14 A HA -0.143 4.170 4.320 -0.010 0.000 0.215 14 A C 2.161 179.735 177.584 -0.017 0.000 1.186 14 A CA 2.831 54.860 52.037 -0.014 0.000 0.616 14 A CB -0.713 18.285 19.000 -0.003 0.000 0.823 14 A HN 0.109 8.219 8.150 -0.019 0.029 0.442 15 A N -1.489 121.321 122.820 -0.017 0.000 1.930 15 A HA -0.248 4.086 4.320 0.024 0.000 0.217 15 A C 2.298 179.865 177.584 -0.028 0.000 1.175 15 A CA 2.514 54.549 52.037 -0.004 0.000 0.627 15 A CB -0.511 18.484 19.000 -0.008 0.000 0.815 15 A HN -0.020 8.118 8.150 -0.020 0.000 0.443 16 I N -1.542 118.983 120.570 -0.075 0.000 2.163 16 I HA -0.525 3.550 4.170 -0.158 0.000 0.243 16 I C 1.929 177.932 176.117 -0.190 0.000 1.085 16 I CA 2.906 64.117 61.300 -0.149 0.000 1.347 16 I CB -1.194 36.704 38.000 -0.171 0.000 1.044 16 I HN -0.020 8.150 8.210 -0.066 0.000 0.408 17 K N -0.721 119.599 120.400 -0.134 0.000 2.211 17 K HA -0.315 3.900 4.320 -0.174 0.000 0.203 17 K C 2.335 178.845 176.600 -0.150 0.000 1.050 17 K CA 3.381 59.590 56.287 -0.129 0.000 0.945 17 K CB -0.151 32.319 32.500 -0.050 0.000 0.732 17 K HN -0.206 7.988 8.250 -0.094 0.000 0.451 18 T N 2.005 116.497 114.554 -0.104 0.000 2.777 18 T HA -0.298 3.977 4.350 -0.125 0.000 0.266 18 T C 1.788 176.300 174.700 -0.313 0.000 1.040 18 T CA 4.445 66.480 62.100 -0.108 0.000 1.141 18 T CB -0.322 68.587 68.868 0.068 0.000 0.868 18 T HN -0.465 7.737 8.240 -0.063 0.000 0.444 19 L N 1.958 123.054 121.223 -0.211 0.000 2.079 19 L HA -0.311 3.784 4.340 -0.408 0.000 0.210 19 L C 1.735 178.336 176.870 -0.448 0.000 1.081 19 L CA 3.373 58.041 54.840 -0.287 0.000 0.752 19 L CB -0.134 41.870 42.059 -0.091 0.000 0.896 19 L HN -0.377 7.798 8.230 -0.092 0.000 0.433 20 I N -1.657 118.644 120.570 -0.449 0.000 2.286 20 I HA -0.554 3.331 4.170 -0.475 0.000 0.245 20 I C 1.872 177.478 176.117 -0.851 0.000 1.104 20 I CA 4.085 65.047 61.300 -0.564 0.000 1.397 20 I CB -0.371 37.350 38.000 -0.466 0.000 1.072 20 I HN -0.060 7.830 8.210 -0.375 0.094 0.417 21 S N 0.468 115.817 115.700 -0.585 0.000 2.382 21 S HA -0.344 3.955 4.470 -0.285 0.000 0.228 21 S C 1.752 176.132 174.600 -0.366 0.000 1.027 21 S CA 3.759 61.733 58.200 -0.376 0.000 0.991 21 S CB -0.736 62.362 63.200 -0.170 0.000 0.823 21 S HN -0.240 7.727 8.310 -0.438 0.080 0.469 22 A N 0.931 123.414 122.820 -0.562 0.000 1.902 22 A HA -0.346 3.715 4.320 -0.431 0.000 0.217 22 A C 1.415 178.772 177.584 -0.379 0.000 1.181 22 A CA 2.912 54.596 52.037 -0.588 0.000 0.623 22 A CB -0.745 17.516 19.000 -1.233 0.000 0.818 22 A HN -0.263 7.479 8.150 -0.680 0.000 0.443 23 A N -1.975 120.604 122.820 -0.402 0.000 1.972 23 A HA -0.331 3.849 4.320 -0.234 0.000 0.219 23 A C 1.930 179.420 177.584 -0.157 0.000 1.169 23 A CA 2.628 54.500 52.037 -0.275 0.000 0.635 23 A CB -0.582 18.278 19.000 -0.233 0.000 0.810 23 A HN -0.423 7.351 8.150 -0.499 0.076 0.446 24 Y N -2.163 118.043 120.300 -0.157 0.000 2.145 24 Y HA -0.371 4.213 4.550 0.057 0.000 0.286 24 Y C 2.330 178.177 175.900 -0.089 0.000 1.145 24 Y CA 1.671 59.690 58.100 -0.135 0.000 1.148 24 Y CB -0.854 37.416 38.460 -0.316 0.000 0.981 24 Y HN -0.420 7.486 8.280 -0.465 0.095 0.507 25 R N -3.514 116.989 120.500 0.006 0.000 2.235 25 R HA -0.251 4.262 4.340 -0.014 -0.181 0.213 25 R C 2.818 179.035 176.300 -0.138 0.000 1.059 25 R CA 2.507 58.577 56.100 -0.051 0.000 0.997 25 R CB -0.412 29.852 30.300 -0.061 0.000 0.884 25 R HN -0.713 7.457 8.270 -0.040 0.076 0.462 26 Q N -1.054 118.629 119.800 -0.195 0.000 2.107 26 Q HA -0.118 4.084 4.340 -0.230 0.000 0.195 26 Q C 1.957 177.635 176.000 -0.536 0.000 0.964 26 Q CA 2.124 57.753 55.803 -0.289 0.000 0.833 26 Q CB 0.252 28.826 28.738 -0.274 0.000 0.910 26 Q HN -0.456 7.568 8.270 -0.168 0.144 0.465 27 I N -1.661 118.576 120.570 -0.555 0.000 2.272 27 I HA -0.289 3.227 4.170 -1.090 0.000 0.235 27 I C 1.238 176.739 176.117 -1.026 0.000 1.071 27 I CA 2.778 63.515 61.300 -0.938 0.000 1.374 27 I CB 0.641 38.116 38.000 -0.874 0.000 1.121 27 I HN -0.316 7.695 8.210 -0.331 0.000 0.420 28 F N -3.260 116.366 119.950 -0.540 0.000 2.546 28 F HA -0.204 4.455 4.527 0.221 0.000 0.298 28 F C 1.480 177.261 175.800 -0.032 0.000 1.120 28 F CA 1.475 59.421 58.000 -0.090 0.000 1.456 28 F CB -0.146 38.869 39.000 0.025 0.000 1.088 28 F HN -0.492 7.935 8.300 0.213 0.000 0.572 29 E N -3.204 116.906 120.200 -0.150 0.000 4.724 29 E HA -0.450 3.956 4.350 -0.210 -0.181 0.169 29 E C -0.255 176.382 176.600 0.061 0.000 1.223 29 E CA 2.069 58.404 56.400 -0.109 0.000 2.386 29 E CB -1.198 28.442 29.700 -0.101 0.000 1.790 29 E HN -0.202 7.873 8.360 -0.333 0.085 0.449 30 R N 0.578 121.177 120.500 0.166 0.000 2.623 30 R HA -0.097 4.302 4.340 0.099 0.000 0.271 30 R C -0.515 175.812 176.300 0.044 0.000 1.043 30 R CA -0.425 55.742 56.100 0.113 0.000 1.083 30 R CB 0.171 30.547 30.300 0.126 0.000 0.974 30 R HN -0.481 7.876 8.270 0.280 0.081 0.436 31 D N 0.809 121.220 120.400 0.018 0.000 2.346 31 D HA -0.092 4.550 4.640 0.003 0.000 0.260 31 D C -0.214 176.049 176.300 -0.061 0.000 1.252 31 D CA 0.379 54.374 54.000 -0.008 0.000 0.895 31 D CB 0.363 41.162 40.800 -0.002 0.000 1.097 31 D HN 0.047 8.435 8.370 0.029 0.000 0.489 32 I N 4.105 124.603 120.570 -0.119 0.000 2.342 32 I HA -0.059 3.966 4.170 -0.242 0.000 0.291 32 I C -0.376 175.610 176.117 -0.218 0.000 1.010 32 I CA -0.827 60.313 61.300 -0.266 0.000 1.308 32 I CB 1.180 38.788 38.000 -0.654 0.000 1.400 32 I HN 0.014 8.195 8.210 -0.049 0.000 0.488 33 A N 8.507 131.145 122.820 -0.304 0.000 2.524 33 A HA 0.088 4.266 4.320 -0.237 0.000 0.250 33 A C -0.856 176.477 177.584 -0.417 0.000 1.078 33 A CA -1.427 50.357 52.037 -0.422 0.000 0.761 33 A CB -0.538 17.970 19.000 -0.820 0.000 1.012 33 A HN 0.282 8.246 8.150 -0.311 0.000 0.500 34 P HA -0.263 4.167 4.420 0.018 0.000 0.217 34 P C 0.208 177.504 177.300 -0.006 0.000 1.148 34 P CA 2.391 65.473 63.100 -0.029 0.000 0.828 34 P CB -0.020 31.711 31.700 0.052 0.000 0.783 35 Y N -7.585 112.728 120.300 0.021 0.000 2.373 35 Y HA -0.034 4.762 4.550 0.024 -0.231 0.293 35 Y C 1.795 177.697 175.900 0.004 0.000 1.129 35 Y CA 1.437 59.546 58.100 0.015 0.000 1.226 35 Y CB -1.308 37.157 38.460 0.007 0.000 1.000 35 Y HN -0.066 8.118 8.280 -0.123 0.022 0.549 36 I N 0.705 121.081 120.570 -0.324 0.000 2.286 36 I HA -0.551 3.576 4.170 -0.073 0.000 0.245 36 I C 1.468 177.513 176.117 -0.120 0.000 1.104 36 I CA 2.696 63.873 61.300 -0.204 0.000 1.397 36 I CB -0.174 37.629 38.000 -0.328 0.000 1.072 36 I HN -0.463 7.177 8.210 -0.793 0.094 0.417 37 A N -1.089 121.668 122.820 -0.105 0.000 1.978 37 A HA -0.354 4.010 4.320 0.073 0.000 0.220 37 A C 1.893 179.576 177.584 0.166 0.000 1.170 37 A CA 3.306 55.387 52.037 0.073 0.000 0.636 37 A CB -0.626 18.485 19.000 0.186 0.000 0.810 37 A HN -0.097 7.947 8.150 -0.176 0.000 0.448 38 Q N -4.895 114.970 119.800 0.109 0.000 2.378 38 Q HA -0.265 4.168 4.340 0.154 0.000 0.205 38 Q C 1.390 177.435 176.000 0.076 0.000 0.954 38 Q CA 2.374 58.247 55.803 0.116 0.000 0.901 38 Q CB -0.184 28.619 28.738 0.107 0.000 0.981 38 Q HN -0.016 8.279 8.270 0.073 0.019 0.483 39 N N -0.954 117.768 118.700 0.037 0.000 2.333 39 N HA -0.121 4.629 4.740 0.017 0.000 0.178 39 N C 1.022 176.491 175.510 -0.068 0.000 1.018 39 N CA 2.097 55.147 53.050 -0.001 0.000 0.882 39 N CB -0.194 38.294 38.487 0.001 0.000 0.984 39 N HN -0.661 7.628 8.380 0.032 0.111 0.434 40 E N -0.890 119.228 120.200 -0.137 0.000 2.065 40 E HA 0.018 4.154 4.350 -0.357 0.000 0.191 40 E C 1.014 177.350 176.600 -0.439 0.000 0.960 40 E CA 1.820 57.976 56.400 -0.406 0.000 0.824 40 E CB 1.025 30.329 29.700 -0.659 0.000 0.793 40 E HN -0.301 7.917 8.360 -0.078 0.095 0.459 41 F N -2.012 118.016 119.950 0.130 0.000 2.698 41 F HA 0.333 5.011 4.527 0.252 0.000 0.304 41 F C 0.325 176.288 175.800 0.272 0.000 1.108 41 F CA -1.063 57.087 58.000 0.250 0.000 1.263 41 F CB 0.958 40.169 39.000 0.351 0.000 1.013 41 F HN -0.081 8.192 8.300 0.129 0.105 0.532 42 S N 1.245 117.118 115.700 0.288 0.000 2.402 42 S HA -0.172 4.439 4.470 0.236 0.000 0.229 42 S C 2.261 176.996 174.600 0.225 0.000 1.021 42 S CA 3.195 61.529 58.200 0.225 0.000 0.974 42 S CB -0.081 63.204 63.200 0.142 0.000 0.800 42 S HN -0.287 8.139 8.310 0.193 0.000 0.484 43 G N -0.411 108.533 108.800 0.241 0.000 2.430 43 G HA2 -0.162 3.909 3.960 0.185 0.000 0.216 43 G HA3 -0.162 3.922 3.960 0.207 0.000 0.216 43 G C 0.516 175.638 174.900 0.370 0.000 1.146 43 G CA 0.655 45.899 45.100 0.240 0.000 0.793 43 G HN 0.356 8.755 8.290 0.229 0.028 0.537 44 W N 0.912 122.344 121.300 0.221 0.000 2.523 44 W HA -0.246 4.544 4.660 0.217 0.000 0.278 44 W C 0.252 177.031 176.519 0.435 0.000 1.236 44 W CA 0.781 58.297 57.345 0.284 0.000 1.306 44 W CB 0.589 30.221 29.460 0.287 0.000 1.101 44 W HN -0.593 7.842 8.180 0.570 0.087 0.577 45 E N 0.047 120.524 120.200 0.461 0.000 2.106 45 E HA -0.373 4.074 4.350 0.162 0.000 0.192 45 E C 1.700 178.314 176.600 0.022 0.000 0.984 45 E CA 3.246 59.776 56.400 0.217 0.000 0.806 45 E CB -0.347 29.485 29.700 0.221 0.000 0.750 45 E HN 0.042 8.707 8.360 0.507 0.000 0.458 46 S N -0.242 115.508 115.700 0.083 0.000 2.383 46 S HA -0.249 4.227 4.470 0.011 0.000 0.229 46 S C 2.096 176.690 174.600 -0.010 0.000 1.030 46 S CA 3.731 61.952 58.200 0.036 0.000 1.002 46 S CB -0.603 62.642 63.200 0.074 0.000 0.829 46 S HN -0.528 7.879 8.310 0.161 0.000 0.467 47 K N 1.609 122.001 120.400 -0.012 0.000 2.097 47 K HA -0.196 4.346 4.320 -0.030 -0.240 0.206 47 K C 2.551 179.056 176.600 -0.158 0.000 1.049 47 K CA 2.726 58.970 56.287 -0.072 0.000 0.933 47 K CB -0.493 31.948 32.500 -0.098 0.000 0.717 47 K HN -0.228 8.049 8.250 0.045 0.000 0.442 48 L N -1.300 119.773 121.223 -0.250 0.000 2.072 48 L HA -0.025 4.138 4.340 -0.296 0.000 0.205 48 L C 1.874 178.599 176.870 -0.242 0.000 1.079 48 L CA 2.218 56.853 54.840 -0.341 0.000 0.752 48 L CB -0.277 41.362 42.059 -0.701 0.000 0.906 48 L HN -0.798 7.198 8.230 -0.241 0.090 0.436 49 G N -2.855 105.828 108.800 -0.195 0.000 2.408 49 G HA2 -0.337 3.534 3.960 -0.149 0.000 0.217 49 G HA3 -0.337 3.557 3.960 -0.110 0.000 0.217 49 G C 0.658 175.505 174.900 -0.089 0.000 1.150 49 G CA 2.132 47.152 45.100 -0.134 0.000 0.776 49 G HN 0.187 8.364 8.290 -0.188 0.000 0.542 50 N N -0.611 118.046 118.700 -0.072 0.000 2.392 50 N HA -0.072 4.644 4.740 -0.040 0.000 0.177 50 N C 0.292 175.773 175.510 -0.049 0.000 1.066 50 N CA 0.271 53.293 53.050 -0.046 0.000 0.895 50 N CB 1.163 39.635 38.487 -0.025 0.000 0.988 50 N HN -0.440 7.892 8.380 -0.079 0.000 0.457 51 G N -1.118 107.640 108.800 -0.070 0.000 2.134 51 G HA2 -0.289 3.618 3.960 -0.088 0.000 0.209 51 G HA3 -0.289 3.639 3.960 -0.053 0.000 0.209 51 G C 0.199 175.070 174.900 -0.049 0.000 0.993 51 G CA 0.602 45.663 45.100 -0.066 0.000 0.669 51 G HN -0.245 7.991 8.290 -0.090 0.000 0.519 52 E N -0.189 119.984 120.200 -0.044 0.000 2.204 52 E HA -0.107 4.240 4.350 -0.006 0.000 0.194 52 E C 0.773 177.358 176.600 -0.024 0.000 0.989 52 E CA 1.420 57.809 56.400 -0.018 0.000 0.824 52 E CB 0.388 30.092 29.700 0.006 0.000 0.756 52 E HN -0.038 8.291 8.360 -0.051 0.000 0.477 53 I N -6.127 114.398 120.570 -0.075 0.000 3.067 53 I HA 0.506 4.662 4.170 -0.024 0.000 0.312 53 I C -1.289 174.777 176.117 -0.085 0.000 1.073 53 I CA -2.589 58.661 61.300 -0.083 0.000 1.016 53 I CB 2.743 40.623 38.000 -0.200 0.000 1.227 53 I HN -0.676 7.445 8.210 -0.106 0.026 0.456 54 T N -3.867 110.660 114.554 -0.045 0.000 2.862 54 T HA 0.202 4.524 4.350 -0.047 0.000 0.276 54 T C 1.003 175.685 174.700 -0.030 0.000 0.974 54 T CA -1.073 61.009 62.100 -0.030 0.000 0.966 54 T CB 1.849 70.725 68.868 0.013 0.000 1.072 54 T HN -0.173 8.057 8.240 -0.016 0.000 0.538 55 V N 0.438 120.340 119.914 -0.019 0.000 2.453 55 V HA -0.475 3.617 4.120 -0.047 0.000 0.247 55 V C 1.848 178.010 176.094 0.114 0.000 1.048 55 V CA 4.348 66.651 62.300 0.005 0.000 1.049 55 V CB -0.175 31.637 31.823 -0.018 0.000 0.672 55 V HN 0.035 8.214 8.190 -0.019 0.000 0.457 56 K N 0.958 121.433 120.400 0.126 0.000 2.020 56 K HA -0.358 4.134 4.320 0.287 0.000 0.212 56 K C 2.112 178.791 176.600 0.131 0.000 1.050 56 K CA 3.648 60.048 56.287 0.188 0.000 0.929 56 K CB -0.373 32.236 32.500 0.181 0.000 0.714 56 K HN 0.049 8.354 8.250 0.093 0.000 0.443 57 E N -1.946 118.319 120.200 0.109 0.000 2.150 57 E HA -0.263 4.138 4.350 0.085 0.000 0.193 57 E C 2.573 179.317 176.600 0.239 0.000 0.985 57 E CA 2.620 59.099 56.400 0.132 0.000 0.814 57 E CB -0.503 29.277 29.700 0.133 0.000 0.752 57 E HN -0.441 7.974 8.360 0.092 0.000 0.466 58 F N 1.361 121.299 119.950 -0.021 0.000 2.075 58 F HA -0.305 4.141 4.527 -0.135 0.000 0.297 58 F C 1.571 177.466 175.800 0.158 0.000 1.113 58 F CA 3.730 61.683 58.000 -0.078 0.000 1.218 58 F CB 0.414 39.200 39.000 -0.356 0.000 0.984 58 F HN -0.616 7.782 8.300 0.163 0.000 0.472 59 I N -1.817 118.879 120.570 0.210 0.000 2.353 59 I HA -0.605 3.620 4.170 0.092 0.000 0.248 59 I C 1.690 177.860 176.117 0.089 0.000 1.119 59 I CA 3.980 65.369 61.300 0.148 0.000 1.417 59 I CB -0.151 37.984 38.000 0.224 0.000 1.078 59 I HN 0.018 8.387 8.210 0.265 0.000 0.421 60 E N 0.165 120.347 120.200 -0.030 0.000 2.110 60 E HA -0.353 3.790 4.350 -0.346 0.000 0.193 60 E C 2.751 178.949 176.600 -0.671 0.000 0.988 60 E CA 3.196 59.391 56.400 -0.341 0.000 0.804 60 E CB -0.230 29.249 29.700 -0.367 0.000 0.745 60 E HN 0.150 8.525 8.360 0.025 0.000 0.458 61 G N -1.544 107.023 108.800 -0.389 0.000 2.422 61 G HA2 -0.235 3.292 3.960 -0.722 0.000 0.218 61 G HA3 -0.235 3.656 3.960 -0.116 0.000 0.218 61 G C 1.410 176.213 174.900 -0.162 0.000 1.140 61 G CA 1.637 46.515 45.100 -0.371 0.000 0.775 61 G HN -0.469 7.688 8.290 -0.102 0.072 0.545 62 L N 0.328 121.490 121.223 -0.101 0.000 2.093 62 L HA -0.275 4.121 4.340 0.093 0.000 0.208 62 L C 2.799 179.650 176.870 -0.033 0.000 1.085 62 L CA 1.895 56.733 54.840 -0.004 0.000 0.755 62 L CB -0.422 41.639 42.059 0.003 0.000 0.904 62 L HN -0.389 7.681 8.230 -0.108 0.095 0.435 63 G N -1.470 107.323 108.800 -0.011 0.000 2.470 63 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.220 63 G HA3 -0.222 3.913 3.960 0.292 0.000 0.220 63 G C 0.619 175.703 174.900 0.307 0.000 1.121 63 G CA 1.533 46.722 45.100 0.148 0.000 0.766 63 G HN -0.275 8.015 8.290 -0.001 0.000 0.553 64 Y N -2.261 118.065 120.300 0.044 0.000 2.519 64 Y HA -0.061 4.489 4.550 -0.001 0.000 0.287 64 Y C -0.036 175.894 175.900 0.051 0.000 1.128 64 Y CA -1.783 56.325 58.100 0.013 0.000 1.282 64 Y CB -0.466 37.966 38.460 -0.048 0.000 1.027 64 Y HN -0.817 7.354 8.280 0.075 0.154 0.551 65 S N 0.527 116.396 115.700 0.282 0.000 2.509 65 S HA -0.130 4.478 4.470 0.231 0.000 0.287 65 S C 1.259 175.999 174.600 0.232 0.000 1.248 65 S CA -0.182 58.204 58.200 0.311 0.000 1.089 65 S CB 0.669 64.271 63.200 0.670 0.000 0.900 65 S HN -0.821 7.488 8.310 0.269 0.163 0.496 66 N N 8.343 127.130 118.700 0.145 0.000 2.443 66 N HA -0.242 4.553 4.740 0.091 0.000 0.184 66 N C 1.551 177.138 175.510 0.129 0.000 1.037 66 N CA 2.664 55.776 53.050 0.103 0.000 0.896 66 N CB 0.049 38.569 38.487 0.055 0.000 0.959 66 N HN 0.601 9.046 8.380 0.110 0.000 0.442 67 L N 0.369 121.714 121.223 0.204 0.000 2.017 67 L HA -0.326 4.105 4.340 0.150 0.000 0.208 67 L C 0.906 177.963 176.870 0.310 0.000 1.073 67 L CA 2.906 57.899 54.840 0.256 0.000 0.745 67 L CB -0.476 41.786 42.059 0.339 0.000 0.894 67 L HN -0.726 7.601 8.230 0.224 0.038 0.432 68 Y N -1.227 119.171 120.300 0.163 0.000 2.128 68 Y HA -0.389 4.205 4.550 0.074 0.000 0.284 68 Y C 1.435 177.373 175.900 0.063 0.000 1.154 68 Y CA 2.717 60.773 58.100 -0.074 0.000 1.149 68 Y CB -0.402 37.668 38.460 -0.649 0.000 0.976 68 Y HN -0.700 7.841 8.280 0.435 0.000 0.505 69 L N -2.992 118.176 121.223 -0.092 0.000 2.217 69 L HA -0.275 3.896 4.340 -0.282 0.000 0.211 69 L C 2.043 178.924 176.870 0.018 0.000 1.107 69 L CA 1.469 56.252 54.840 -0.095 0.000 0.783 69 L CB -1.516 40.545 42.059 0.003 0.000 0.919 69 L HN -0.496 7.773 8.230 0.066 0.000 0.442 70 K N -0.064 120.349 120.400 0.021 0.000 2.097 70 K HA -0.285 4.045 4.320 0.016 0.000 0.206 70 K C 1.766 178.325 176.600 -0.068 0.000 1.049 70 K CA 2.815 59.103 56.287 0.002 0.000 0.933 70 K CB -0.155 32.356 32.500 0.018 0.000 0.717 70 K HN -0.182 7.997 8.250 0.048 0.100 0.442 71 E N -3.448 116.664 120.200 -0.148 0.000 2.042 71 E HA -0.163 4.009 4.350 -0.296 0.000 0.189 71 E C 1.462 177.662 176.600 -0.667 0.000 0.974 71 E CA 2.091 58.250 56.400 -0.401 0.000 0.806 71 E CB 0.680 30.089 29.700 -0.486 0.000 0.769 71 E HN -0.800 7.501 8.360 -0.082 0.009 0.451 72 F N -3.946 115.770 119.950 -0.390 0.000 2.850 72 F HA 0.162 3.758 4.527 -1.551 0.000 0.329 72 F C -1.769 173.726 175.800 -0.508 0.000 1.182 72 F CA -0.592 56.923 58.000 -0.808 0.000 1.270 72 F CB -0.043 38.561 39.000 -0.660 0.000 0.979 72 F HN -0.290 7.814 8.300 -0.327 0.000 0.506 73 Y N -0.036 120.124 120.300 -0.233 0.000 3.213 73 Y HA 0.090 4.596 4.550 -0.074 0.000 0.208 73 Y C -0.225 175.670 175.900 -0.008 0.000 1.044 73 Y CA 1.129 59.164 58.100 -0.109 0.000 1.520 73 Y CB 1.865 40.222 38.460 -0.171 0.000 1.447 73 Y HN -0.678 7.568 8.280 -0.057 0.000 0.393 74 T N 1.210 115.647 114.554 -0.196 0.000 2.821 74 T HA -0.014 4.016 4.350 -0.533 0.000 0.267 74 T C -0.120 174.494 174.700 -0.144 0.000 1.046 74 T CA 3.286 65.227 62.100 -0.265 0.000 1.139 74 T CB -0.713 68.100 68.868 -0.093 0.000 0.871 74 T HN 0.117 8.367 8.240 0.017 0.000 0.454 75 P HA 0.173 4.554 4.420 -0.065 0.000 0.261 75 P C -1.585 175.709 177.300 -0.010 0.000 1.268 75 P CA -0.138 62.958 63.100 -0.007 0.000 0.833 75 P CB 0.304 32.016 31.700 0.020 0.000 1.231 76 Y N 0.918 121.143 120.300 -0.125 0.000 2.387 76 Y HA 0.203 4.724 4.550 -0.047 0.000 0.330 76 Y C -1.761 174.075 175.900 -0.107 0.000 1.133 76 Y CA -3.478 54.579 58.100 -0.072 0.000 1.152 76 Y CB 0.601 39.063 38.460 0.004 0.000 1.215 76 Y HN -0.860 7.350 8.280 0.195 0.187 0.466 77 P HA 0.062 4.455 4.420 -0.045 0.000 0.271 77 P C -0.454 176.865 177.300 0.031 0.000 1.218 77 P CA -0.673 62.426 63.100 -0.001 0.000 0.780 77 P CB 1.025 32.720 31.700 -0.008 0.000 0.901 78 N N 1.796 120.491 118.700 -0.009 0.000 2.149 78 N HA -0.326 4.411 4.740 -0.006 0.000 0.188 78 N C 1.798 177.305 175.510 -0.006 0.000 1.019 78 N CA 3.581 56.621 53.050 -0.016 0.000 0.857 78 N CB -0.694 37.776 38.487 -0.028 0.000 0.997 78 N HN 0.452 8.814 8.380 -0.029 0.000 0.426 79 T N 0.071 114.642 114.554 0.028 0.000 2.788 79 T HA -0.361 4.032 4.350 0.072 0.000 0.268 79 T C 1.681 176.434 174.700 0.089 0.000 1.044 79 T CA 4.315 66.451 62.100 0.060 0.000 1.139 79 T CB -0.658 68.241 68.868 0.052 0.000 0.867 79 T HN 0.150 8.403 8.240 0.021 0.000 0.454 80 K N 1.517 121.981 120.400 0.106 0.000 2.148 80 K HA -0.169 4.232 4.320 0.136 0.000 0.204 80 K C 2.128 178.827 176.600 0.164 0.000 1.050 80 K CA 2.236 58.620 56.287 0.162 0.000 0.942 80 K CB -0.705 31.942 32.500 0.244 0.000 0.724 80 K HN -0.629 7.676 8.250 0.092 0.000 0.446 81 V N -0.094 119.897 119.914 0.128 0.000 2.515 81 V HA -0.343 3.827 4.120 0.084 0.000 0.250 81 V C 2.256 178.450 176.094 0.167 0.000 1.058 81 V CA 4.095 66.445 62.300 0.083 0.000 1.064 81 V CB -0.260 31.567 31.823 0.007 0.000 0.675 81 V HN -0.611 7.559 8.190 0.113 0.088 0.461 82 I N -0.295 120.371 120.570 0.160 0.000 2.142 82 I HA -0.553 4.069 4.170 0.752 0.000 0.240 82 I C 1.807 178.061 176.117 0.228 0.000 1.078 82 I CA 4.439 65.950 61.300 0.351 0.000 1.343 82 I CB -0.367 37.814 38.000 0.302 0.000 1.046 82 I HN -0.628 7.519 8.210 0.078 0.109 0.405 83 E N -0.209 120.074 120.200 0.139 0.000 2.072 83 E HA -0.278 4.121 4.350 0.082 0.000 0.191 83 E C 2.665 179.253 176.600 -0.021 0.000 0.985 83 E CA 2.966 59.409 56.400 0.072 0.000 0.801 83 E CB -0.510 29.231 29.700 0.067 0.000 0.750 83 E HN -0.665 7.777 8.360 0.137 0.000 0.452 84 L N -1.351 119.838 121.223 -0.056 0.000 2.156 84 L HA -0.182 3.920 4.340 -0.396 0.000 0.208 84 L C 2.447 179.074 176.870 -0.406 0.000 1.095 84 L CA 1.889 56.549 54.840 -0.300 0.000 0.770 84 L CB -0.343 41.572 42.059 -0.240 0.000 0.914 84 L HN -0.286 7.957 8.230 0.021 0.000 0.439 85 G N -1.612 107.188 108.800 -0.001 0.000 2.404 85 G HA2 -0.279 3.878 3.960 0.329 0.000 0.215 85 G HA3 -0.279 3.977 3.960 0.368 -0.075 0.215 85 G C 1.099 176.052 174.900 0.089 0.000 1.174 85 G CA 2.185 47.403 45.100 0.197 0.000 0.780 85 G HN -0.065 8.285 8.290 0.099 0.000 0.537 86 T N 3.662 118.209 114.554 -0.011 0.000 2.821 86 T HA -0.352 3.971 4.350 -0.046 0.000 0.267 86 T C 1.436 176.122 174.700 -0.022 0.000 1.046 86 T CA 4.434 66.512 62.100 -0.036 0.000 1.139 86 T CB -0.304 68.541 68.868 -0.038 0.000 0.871 86 T HN -0.288 7.963 8.240 0.019 0.000 0.454 87 K N 1.769 122.106 120.400 -0.104 0.000 2.063 87 K HA -0.377 3.904 4.320 -0.064 0.000 0.208 87 K C 2.695 179.217 176.600 -0.129 0.000 1.048 87 K CA 3.413 59.615 56.287 -0.143 0.000 0.928 87 K CB -0.131 32.217 32.500 -0.254 0.000 0.713 87 K HN -0.365 7.812 8.250 -0.122 0.000 0.442 88 H N -3.350 115.610 119.070 -0.183 0.000 2.470 88 H HA -0.164 4.181 4.556 -0.351 0.000 0.289 88 H C 0.794 175.791 175.328 -0.551 0.000 1.033 88 H CA 2.056 57.865 56.048 -0.398 0.000 1.331 88 H CB 0.679 30.123 29.762 -0.530 0.000 1.414 88 H HN -0.719 7.296 8.280 -0.288 0.092 0.545 89 F N -3.626 116.282 119.950 -0.070 0.000 2.387 89 F HA -0.115 4.403 4.527 -0.014 0.000 0.278 89 F C -0.145 175.680 175.800 0.042 0.000 1.010 89 F CA 1.982 59.953 58.000 -0.049 0.000 1.236 89 F CB 1.595 40.475 39.000 -0.200 0.000 1.137 89 F HN -0.666 7.662 8.300 0.046 0.000 0.604 90 L N -5.984 115.376 121.223 0.228 0.000 2.240 90 L HA -0.182 4.384 4.340 0.377 0.000 0.211 90 L C 0.929 177.889 176.870 0.149 0.000 1.106 90 L CA 0.848 55.825 54.840 0.229 0.000 0.793 90 L CB 0.509 42.664 42.059 0.160 0.000 0.927 90 L HN -0.391 7.947 8.230 0.181 0.000 0.446 91 G N -4.244 104.580 108.800 0.039 0.000 2.155 91 G HA2 -0.470 3.671 3.960 -0.022 0.000 0.257 91 G HA3 -0.470 3.514 3.960 0.040 0.000 0.257 91 G C -1.083 173.857 174.900 0.067 0.000 0.983 91 G CA 0.323 45.439 45.100 0.026 0.000 0.676 91 G HN -0.211 8.045 8.290 0.012 0.041 0.528 92 R N -0.532 120.011 120.500 0.072 0.000 2.787 92 R HA 0.331 4.721 4.340 0.084 0.000 0.271 92 R C -1.775 174.560 176.300 0.059 0.000 0.993 92 R CA -1.551 54.596 56.100 0.078 0.000 0.993 92 R CB 3.029 33.386 30.300 0.096 0.000 1.155 92 R HN -0.843 7.416 8.270 0.069 0.053 0.486 93 A N 1.408 124.266 122.820 0.064 0.000 2.322 93 A HA 0.243 4.596 4.320 0.054 0.000 0.269 93 A C -1.696 175.944 177.584 0.092 0.000 1.094 93 A CA -2.301 49.775 52.037 0.065 0.000 0.807 93 A CB -0.751 18.283 19.000 0.057 0.000 1.047 93 A HN 0.171 8.362 8.150 0.068 0.000 0.487 94 P HA -0.016 4.529 4.420 0.208 0.000 0.266 94 P C -1.369 175.996 177.300 0.109 0.000 1.195 94 P CA -0.413 62.780 63.100 0.155 0.000 0.768 94 P CB 0.731 32.537 31.700 0.177 0.000 0.838 95 I N 0.040 120.671 120.570 0.102 0.000 2.130 95 I HA -0.163 4.048 4.170 0.068 0.000 0.234 95 I C 0.619 176.765 176.117 0.049 0.000 1.067 95 I CA 1.860 63.200 61.300 0.067 0.000 1.339 95 I CB 0.039 38.069 38.000 0.051 0.000 1.073 95 I HN 0.151 8.435 8.210 0.124 0.000 0.405 96 D N -4.331 116.089 120.400 0.034 0.000 2.533 96 D HA 0.167 4.824 4.640 0.029 0.000 0.247 96 D C -0.096 176.217 176.300 0.022 0.000 1.056 96 D CA -1.188 52.827 54.000 0.024 0.000 1.054 96 D CB 1.876 42.683 40.800 0.011 0.000 1.400 96 D HN -0.692 7.692 8.370 0.024 0.000 0.533 97 Q N 0.520 120.331 119.800 0.019 0.000 2.170 97 Q HA -0.219 4.139 4.340 0.030 0.000 0.203 97 Q C 1.206 177.209 176.000 0.004 0.000 0.976 97 Q CA 2.777 58.591 55.803 0.018 0.000 0.858 97 Q CB -0.284 28.463 28.738 0.016 0.000 0.907 97 Q HN 0.534 8.815 8.270 0.018 0.000 0.433 98 A N -1.063 121.751 122.820 -0.010 0.000 1.929 98 A HA -0.210 4.097 4.320 -0.023 0.000 0.216 98 A C 1.788 179.330 177.584 -0.069 0.000 1.176 98 A CA 2.908 54.927 52.037 -0.029 0.000 0.628 98 A CB -0.862 18.122 19.000 -0.026 0.000 0.816 98 A HN -0.281 8.153 8.150 -0.005 -0.287 0.444 99 E N -0.570 119.582 120.200 -0.080 0.000 2.077 99 E HA -0.253 3.936 4.350 -0.268 0.000 0.193 99 E C 2.017 178.499 176.600 -0.197 0.000 0.989 99 E CA 2.535 58.828 56.400 -0.178 0.000 0.800 99 E CB -0.714 28.934 29.700 -0.087 0.000 0.746 99 E HN 0.089 8.339 8.360 -0.044 0.084 0.452 100 I N -1.162 119.401 120.570 -0.012 0.000 2.208 100 I HA -0.607 3.685 4.170 0.203 0.000 0.245 100 I C 1.864 178.013 176.117 0.053 0.000 1.097 100 I CA 4.305 65.656 61.300 0.086 0.000 1.363 100 I CB -0.259 37.793 38.000 0.087 0.000 1.051 100 I HN -0.411 7.802 8.210 0.005 0.000 0.413 101 R N -2.162 118.339 120.500 0.002 0.000 2.120 101 R HA -0.418 3.936 4.340 0.022 0.000 0.234 101 R C 2.350 178.645 176.300 -0.008 0.000 1.123 101 R CA 3.590 59.691 56.100 0.002 0.000 0.975 101 R CB -0.401 29.893 30.300 -0.009 0.000 0.866 101 R HN -0.266 7.905 8.270 -0.013 0.091 0.446 102 K N 0.306 120.660 120.400 -0.077 0.000 2.007 102 K HA -0.264 4.030 4.320 -0.043 0.000 0.206 102 K C 2.398 179.006 176.600 0.014 0.000 1.047 102 K CA 3.280 59.509 56.287 -0.096 0.000 0.937 102 K CB -0.158 32.204 32.500 -0.230 0.000 0.718 102 K HN -0.534 7.622 8.250 -0.124 0.020 0.438 103 Y N -2.389 117.979 120.300 0.113 0.000 2.207 103 Y HA -0.378 4.310 4.550 0.230 0.000 0.287 103 Y C 2.675 178.675 175.900 0.166 0.000 1.156 103 Y CA 1.718 59.950 58.100 0.220 0.000 1.182 103 Y CB -0.882 37.778 38.460 0.333 0.000 0.979 103 Y HN -0.525 7.599 8.280 -0.260 0.000 0.521 104 N N -1.501 117.328 118.700 0.215 0.000 2.142 104 N HA -0.415 4.344 4.740 0.033 0.000 0.186 104 N C 1.955 177.502 175.510 0.062 0.000 1.023 104 N CA 3.584 56.686 53.050 0.085 0.000 0.852 104 N CB 0.010 38.534 38.487 0.061 0.000 0.998 104 N HN -0.137 8.352 8.380 0.204 0.013 0.424 105 Q N 0.475 120.315 119.800 0.067 0.000 2.079 105 Q HA -0.193 4.166 4.340 0.031 0.000 0.200 105 Q C 2.415 178.449 176.000 0.057 0.000 0.974 105 Q CA 2.609 58.439 55.803 0.045 0.000 0.840 105 Q CB -0.281 28.474 28.738 0.029 0.000 0.898 105 Q HN -0.418 7.805 8.270 0.073 0.092 0.430 106 I N 0.258 120.886 120.570 0.097 0.000 2.179 106 I HA -0.383 3.829 4.170 0.070 0.000 0.242 106 I C 2.343 178.515 176.117 0.091 0.000 1.088 106 I CA 3.922 65.285 61.300 0.106 0.000 1.357 106 I CB -0.080 38.023 38.000 0.172 0.000 1.051 106 I HN 0.009 8.293 8.210 0.125 0.000 0.409 107 L N -0.004 121.280 121.223 0.102 0.000 2.046 107 L HA -0.178 4.387 4.340 0.031 -0.207 0.208 107 L C 1.523 178.404 176.870 0.019 0.000 1.077 107 L CA 2.498 57.351 54.840 0.021 0.000 0.747 107 L CB -0.601 41.375 42.059 -0.139 0.000 0.896 107 L HN -0.497 7.822 8.230 0.150 0.000 0.432 108 A N -2.906 119.928 122.820 0.025 0.000 1.898 108 A HA -0.282 4.053 4.320 0.024 0.000 0.216 108 A C 1.721 179.316 177.584 0.018 0.000 1.181 108 A CA 2.764 54.814 52.037 0.021 0.000 0.620 108 A CB -0.292 18.718 19.000 0.016 0.000 0.819 108 A HN -0.199 7.889 8.150 0.031 0.080 0.442 109 T N -1.847 112.718 114.554 0.019 0.000 2.739 109 T HA -0.114 4.241 4.350 0.008 0.000 0.249 109 T C 1.984 176.688 174.700 0.007 0.000 1.050 109 T CA 1.854 63.961 62.100 0.012 0.000 1.165 109 T CB 0.366 69.242 68.868 0.014 0.000 0.872 109 T HN -0.260 7.996 8.240 0.026 0.000 0.411 110 Q N 1.251 121.056 119.800 0.008 0.000 1.994 110 Q HA -0.039 4.294 4.340 -0.011 0.000 0.198 110 Q C 0.927 176.915 176.000 -0.020 0.000 0.976 110 Q CA 0.532 56.331 55.803 -0.007 0.000 0.828 110 Q CB 1.116 29.851 28.738 -0.004 0.000 0.894 110 Q HN -0.275 8.006 8.270 0.019 0.000 0.432 111 G N -3.880 104.912 108.800 -0.014 0.000 2.334 111 G HA2 -0.114 3.969 3.960 -0.016 0.000 0.315 111 G HA3 -0.114 3.811 3.960 -0.059 0.000 0.315 111 G C -1.200 173.659 174.900 -0.068 0.000 1.284 111 G CA -0.834 44.242 45.100 -0.040 0.000 0.985 111 G HN -0.417 7.877 8.290 0.007 0.000 0.504 112 I N 1.330 121.806 120.570 -0.156 0.000 2.394 112 I HA -0.342 3.739 4.170 -0.149 0.000 0.251 112 I C 1.128 177.174 176.117 -0.118 0.000 1.136 112 I CA 1.544 62.721 61.300 -0.207 0.000 1.425 112 I CB 0.362 38.063 38.000 -0.498 0.000 1.079 112 I HN 0.442 8.556 8.210 -0.160 0.000 0.425 113 R N -0.972 119.361 120.500 -0.279 0.000 2.115 113 R HA -0.400 3.472 4.340 -0.780 0.000 0.230 113 R C 1.581 177.712 176.300 -0.282 0.000 1.111 113 R CA 3.780 59.520 56.100 -0.600 0.000 0.976 113 R CB -0.819 28.956 30.300 -0.876 0.000 0.870 113 R HN 0.232 8.342 8.270 -0.267 0.000 0.445 114 A N -1.032 121.708 122.820 -0.134 0.000 1.970 114 A HA -0.142 4.148 4.320 -0.050 0.000 0.216 114 A C 1.375 178.966 177.584 0.013 0.000 1.170 114 A CA 2.420 54.432 52.037 -0.041 0.000 0.645 114 A CB -0.576 18.415 19.000 -0.015 0.000 0.816 114 A HN -0.559 7.495 8.150 -0.134 0.016 0.447 115 F N 0.832 120.720 119.950 -0.103 0.000 2.051 115 F HA -0.367 4.127 4.527 -0.056 0.000 0.296 115 F C 1.409 177.101 175.800 -0.180 0.000 1.122 115 F CA 3.495 61.432 58.000 -0.105 0.000 1.201 115 F CB 0.186 39.122 39.000 -0.107 0.000 0.978 115 F HN -0.821 7.471 8.300 0.136 0.090 0.472 116 I N -1.657 118.716 120.570 -0.327 0.000 2.208 116 I HA -0.629 2.988 4.170 -0.921 0.000 0.245 116 I C 1.615 177.405 176.117 -0.545 0.000 1.097 116 I CA 3.806 64.777 61.300 -0.548 0.000 1.363 116 I CB -0.553 37.335 38.000 -0.186 0.000 1.051 116 I HN -0.152 8.061 8.210 0.005 0.000 0.413 117 N N -0.437 118.143 118.700 -0.200 0.000 2.205 117 N HA -0.397 4.371 4.740 -0.203 -0.151 0.186 117 N C 1.876 177.252 175.510 -0.224 0.000 1.015 117 N CA 3.320 56.276 53.050 -0.157 0.000 0.862 117 N CB 0.140 38.631 38.487 0.008 0.000 0.986 117 N HN -0.513 7.839 8.380 -0.046 0.000 0.429 118 A N -0.027 122.656 122.820 -0.228 0.000 1.898 118 A HA -0.204 4.069 4.320 -0.078 0.000 0.216 118 A C 2.326 179.749 177.584 -0.269 0.000 1.181 118 A CA 2.817 54.758 52.037 -0.160 0.000 0.620 118 A CB -0.579 18.403 19.000 -0.030 0.000 0.819 118 A HN -0.274 7.631 8.150 -0.226 0.109 0.442 119 L N -3.630 117.266 121.223 -0.545 0.000 2.093 119 L HA -0.300 3.771 4.340 -0.447 0.000 0.208 119 L C 1.433 177.971 176.870 -0.554 0.000 1.085 119 L CA 2.427 56.913 54.840 -0.590 0.000 0.755 119 L CB -0.021 41.549 42.059 -0.816 0.000 0.904 119 L HN -0.699 7.127 8.230 -0.673 0.000 0.435 120 V N -5.233 114.235 119.914 -0.742 0.000 2.649 120 V HA -0.266 2.891 4.120 -1.605 0.000 0.248 120 V C 0.835 176.715 176.094 -0.357 0.000 1.054 120 V CA 2.211 63.964 62.300 -0.912 0.000 1.073 120 V CB -0.130 31.173 31.823 -0.866 0.000 0.699 120 V HN -0.209 7.544 8.190 -0.728 0.000 0.463 121 N N -3.448 115.123 118.700 -0.214 0.000 2.336 121 N HA -0.000 4.730 4.740 -0.017 0.000 0.189 121 N C -0.461 175.040 175.510 -0.015 0.000 1.113 121 N CA 0.370 53.381 53.050 -0.065 0.000 0.858 121 N CB 0.866 39.322 38.487 -0.052 0.000 0.970 121 N HN -0.489 7.729 8.380 -0.270 0.000 0.471 122 S N 0.788 116.474 115.700 -0.022 0.000 2.525 122 S HA -0.081 4.417 4.470 0.048 0.000 0.285 122 S C 1.087 175.737 174.600 0.084 0.000 1.283 122 S CA -0.353 57.873 58.200 0.043 0.000 1.072 122 S CB 0.704 63.934 63.200 0.050 0.000 0.867 122 S HN -0.701 7.387 8.310 -0.102 0.161 0.492 123 Q N 7.821 127.658 119.800 0.063 0.000 2.152 123 Q HA -0.364 4.222 4.340 0.053 -0.214 0.206 123 Q C 1.880 177.912 176.000 0.054 0.000 0.985 123 Q CA 3.447 59.281 55.803 0.051 0.000 0.863 123 Q CB -0.307 28.447 28.738 0.027 0.000 0.904 123 Q HN 0.711 9.012 8.270 0.052 0.000 0.422 124 E N 0.065 120.303 120.200 0.065 0.000 2.085 124 E HA -0.352 4.152 4.350 -0.000 -0.154 0.194 124 E C 1.829 178.475 176.600 0.078 0.000 0.994 124 E CA 2.517 58.947 56.400 0.050 0.000 0.801 124 E CB -0.276 29.464 29.700 0.067 0.000 0.743 124 E HN -0.082 8.302 8.360 0.070 0.018 0.453 125 Y N 0.255 120.583 120.300 0.048 0.000 2.089 125 Y HA -0.411 4.273 4.550 0.223 0.000 0.282 125 Y C 1.619 177.556 175.900 0.062 0.000 1.139 125 Y CA 3.903 62.068 58.100 0.108 0.000 1.123 125 Y CB 0.292 38.798 38.460 0.077 0.000 0.980 125 Y HN -0.453 7.889 8.280 0.254 0.091 0.493 126 N N -2.842 115.977 118.700 0.199 0.000 2.188 126 N HA -0.436 4.378 4.740 0.122 0.000 0.184 126 N C 1.887 177.390 175.510 -0.012 0.000 1.018 126 N CA 2.652 55.765 53.050 0.104 0.000 0.858 126 N CB -0.113 38.443 38.487 0.114 0.000 0.989 126 N HN -0.686 7.839 8.380 0.241 0.000 0.426 127 E N -0.664 119.517 120.200 -0.033 0.000 2.152 127 E HA -0.194 4.121 4.350 -0.057 0.000 0.192 127 E C 1.455 177.962 176.600 -0.156 0.000 0.983 127 E CA 2.017 58.372 56.400 -0.075 0.000 0.818 127 E CB -0.099 29.566 29.700 -0.059 0.000 0.758 127 E HN -0.478 7.881 8.360 -0.001 0.000 0.467 128 V N -1.284 118.478 119.914 -0.253 0.000 2.602 128 V HA -0.022 3.866 4.120 -0.387 0.000 0.235 128 V C 0.985 176.704 176.094 -0.625 0.000 1.087 128 V CA 1.908 63.914 62.300 -0.489 0.000 1.117 128 V CB 1.208 32.620 31.823 -0.686 0.000 0.820 128 V HN -0.613 7.454 8.190 -0.206 0.000 0.490 129 F N -0.705 119.011 119.950 -0.389 0.000 2.560 129 F HA 0.075 4.384 4.527 -0.362 0.000 0.338 129 F C 0.121 175.589 175.800 -0.554 0.000 1.201 129 F CA -1.276 56.396 58.000 -0.547 0.000 1.291 129 F CB -2.289 36.208 39.000 -0.838 0.000 1.627 129 F HN -0.429 7.552 8.300 -0.532 0.000 0.588 130 G N 0.918 109.626 108.800 -0.154 0.000 2.447 130 G HA2 -0.121 3.891 3.960 -0.017 0.000 0.269 130 G HA3 -0.121 3.816 3.960 -0.037 0.000 0.269 130 G C -0.244 174.669 174.900 0.022 0.000 1.455 130 G CA -0.665 44.406 45.100 -0.049 0.000 1.061 130 G HN -0.755 7.401 8.290 -0.148 0.045 0.545 131 E N -2.516 117.710 120.200 0.044 0.000 2.382 131 E HA -0.171 4.314 4.350 0.094 -0.078 0.190 131 E C -0.422 176.193 176.600 0.026 0.000 1.125 131 E CA 1.054 57.488 56.400 0.056 0.000 0.929 131 E CB -1.373 28.356 29.700 0.048 0.000 1.053 131 E HN 0.368 8.747 8.360 0.031 0.000 0.475 132 D N -3.666 116.745 120.400 0.017 0.000 2.331 132 D HA 0.042 4.678 4.640 -0.007 0.000 0.300 132 D C -0.364 175.951 176.300 0.026 0.000 1.090 132 D CA 0.611 54.615 54.000 0.007 0.000 0.905 132 D CB 0.775 41.575 40.800 -0.001 0.000 1.600 132 D HN 0.049 8.304 8.370 0.016 0.125 0.511 133 T N 3.364 117.943 114.554 0.041 0.000 2.845 133 T HA 0.058 4.480 4.350 0.119 0.000 0.288 133 T C -0.643 174.113 174.700 0.092 0.000 0.980 133 T CA 1.469 63.628 62.100 0.099 0.000 1.071 133 T CB 1.138 70.079 68.868 0.123 0.000 0.941 133 T HN -0.928 7.324 8.240 0.020 0.000 0.487 134 V N 5.220 125.205 119.914 0.118 0.000 2.530 134 V HA 0.055 4.173 4.120 -0.003 0.000 0.282 134 V C -1.227 174.760 176.094 -0.179 0.000 1.048 134 V CA -1.927 60.387 62.300 0.023 0.000 0.997 134 V CB 0.341 32.198 31.823 0.056 0.000 0.987 134 V HN 0.014 8.313 8.190 0.182 0.000 0.477 135 P HA -0.039 2.800 4.420 -2.635 0.000 0.259 135 P C -1.953 174.881 177.300 -0.778 0.000 1.635 135 P CA -0.219 62.188 63.100 -1.156 0.000 1.199 135 P CB -1.514 29.829 31.700 -0.596 0.000 1.850 136 Y N 2.563 122.526 120.300 -0.562 0.000 2.326 136 Y HA 0.006 4.552 4.550 -0.246 -0.144 0.333 136 Y C -0.117 175.626 175.900 -0.262 0.000 1.240 136 Y CA -2.540 55.394 58.100 -0.276 0.000 1.365 136 Y CB 0.723 39.122 38.460 -0.102 0.000 1.289 136 Y HN -0.493 7.117 8.280 -1.067 0.030 0.548 137 R N 0.839 121.330 120.500 -0.016 0.000 2.502 137 R HA -0.207 4.098 4.340 -0.058 0.000 0.292 137 R C 0.767 177.059 176.300 -0.014 0.000 0.998 137 R CA 0.338 56.415 56.100 -0.037 0.000 1.056 137 R CB -0.599 29.675 30.300 -0.044 0.000 0.939 137 R HN 0.241 8.509 8.270 -0.003 0.000 0.411 138 R N 5.377 125.920 120.500 0.073 0.000 3.907 138 R HA -0.007 4.519 4.340 0.311 0.000 0.241 138 R C -1.317 175.181 176.300 0.329 0.000 1.784 138 R CA -0.710 55.529 56.100 0.232 0.000 1.509 138 R CB -1.665 28.807 30.300 0.286 0.000 1.275 138 R HN 0.546 8.855 8.270 0.066 0.000 0.642 139 F N -3.219 116.835 119.950 0.173 0.000 2.183 139 F HA -0.325 4.263 4.527 0.101 0.000 0.318 139 F C -1.808 174.046 175.800 0.090 0.000 1.197 139 F CA 0.152 58.222 58.000 0.118 0.000 0.913 139 F CB -1.023 38.045 39.000 0.112 0.000 4.134 139 F HN -0.523 7.507 8.300 -0.270 0.108 0.138 140 P HA -0.004 4.487 4.420 0.119 0.000 0.239 140 P C -0.509 176.866 177.300 0.126 0.000 1.184 140 P CA 0.900 64.088 63.100 0.146 0.000 0.760 140 P CB 0.033 31.800 31.700 0.112 0.000 0.884 141 T N -1.443 113.207 114.554 0.159 0.000 2.559 141 T HA -0.227 4.145 4.350 0.037 0.000 0.251 141 T C 1.816 176.552 174.700 0.060 0.000 1.122 141 T CA 1.730 63.878 62.100 0.080 0.000 1.231 141 T CB 0.258 69.160 68.868 0.057 0.000 0.881 141 T HN -0.336 7.968 8.240 0.250 0.085 0.397 142 L N -4.453 116.848 121.223 0.129 0.000 4.894 142 L HA -0.427 4.079 4.340 0.276 0.000 0.391 142 L C -0.973 175.951 176.870 0.091 0.000 0.780 142 L CA 1.782 56.721 54.840 0.166 0.000 2.289 142 L CB -1.831 40.306 42.059 0.130 0.000 1.102 142 L HN 0.389 8.739 8.230 0.200 0.000 0.635 143 E N 2.725 122.862 120.200 -0.105 0.000 2.159 143 E HA -0.034 4.300 4.350 -0.027 0.000 0.272 143 E C -0.447 175.932 176.600 -0.367 0.000 1.138 143 E CA 0.247 56.562 56.400 -0.143 0.000 0.915 143 E CB -0.178 29.452 29.700 -0.115 0.000 1.028 143 E HN -0.363 7.819 8.360 -0.103 0.116 0.423 144 H N 5.169 124.275 119.070 0.060 0.000 2.946 144 H HA 0.136 4.719 4.556 0.046 0.000 0.365 144 H C 0.563 175.956 175.328 0.108 0.000 1.197 144 H CA -0.703 55.386 56.048 0.068 0.000 1.131 144 H CB 2.321 32.125 29.762 0.070 0.000 1.849 144 H HN -0.204 8.158 8.280 0.137 0.000 0.555 145 H N -1.255 117.835 119.070 0.032 0.000 4.723 145 H HA -0.378 4.044 4.556 -0.223 0.000 0.103 145 H C -1.178 173.915 175.328 -0.391 0.000 0.619 145 H CA 0.810 56.767 56.048 -0.153 0.000 1.203 145 H CB -0.362 29.393 29.762 -0.011 0.000 0.604 145 H HN 0.427 8.797 8.280 0.152 0.000 0.623 146 H N 2.805 121.726 119.070 -0.248 0.000 3.325 146 H HA -0.140 4.342 4.556 -0.123 0.000 0.242 146 H C -0.184 174.994 175.328 -0.250 0.000 1.117 146 H CA 0.513 56.450 56.048 -0.185 0.000 1.470 146 H CB -0.657 29.083 29.762 -0.037 0.000 1.573 146 H HN -0.377 7.849 8.280 0.091 0.108 0.501 147 H N 6.375 125.253 119.070 -0.320 0.000 2.580 147 H HA 0.084 4.575 4.556 -0.107 0.000 0.324 147 H C -0.312 174.891 175.328 -0.208 0.000 1.436 147 H CA -1.052 54.872 56.048 -0.208 0.000 1.464 147 H CB 1.107 30.757 29.762 -0.187 0.000 1.752 147 H HN -0.066 7.903 8.280 -0.517 0.000 0.726 148 H N 0.306 119.383 119.070 0.011 0.000 2.929 148 H HA -0.035 4.515 4.556 -0.011 0.000 0.317 148 H C -0.428 174.902 175.328 0.003 0.000 1.031 148 H CA 0.480 56.524 56.048 -0.006 0.000 1.466 148 H CB -0.038 29.725 29.762 0.002 0.000 1.482 148 H HN 0.029 8.452 8.280 0.239 0.000 0.561 149 H N 0.000 118.730 119.070 -0.567 0.000 2.539 149 H HA 0.000 4.382 4.556 -0.290 0.000 0.296 149 H CA 0.000 55.783 56.048 -0.441 0.000 1.023 149 H CB 0.000 29.620 29.762 -0.237 0.000 1.292 149 H HN 0.000 8.126 8.280 -0.257 0.000 0.496