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 1j4o_1_A DATA FIRST_RESID 14 DATA SEQUENCE ATQRFLIEKF SQEQIGENIV CRVICTTGQI PIRDLSADIS QVLKEKRSIK DATA SEQUENCE KVWTFGRNPA CDYHLGNISR LSNKHFQILL GEDGNLLLND ISTNGTWLNG DATA SEQUENCE QKVEKNSNQL LSQGDEITVG VGVESDILSL VIFINDKFKQ CLEQNKVDRI DATA SEQUENCE R 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 14 A HA 0.000 4.286 4.320 -0.057 0.000 0.244 14 A C 0.000 177.519 177.584 -0.108 0.000 1.274 14 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 14 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 15 T N -0.891 113.609 114.554 -0.090 0.000 2.964 15 T HA -0.001 4.230 4.350 -0.199 0.000 0.249 15 T C 1.243 175.894 174.700 -0.082 0.000 1.000 15 T CA -0.049 61.986 62.100 -0.107 0.000 0.992 15 T CB 0.913 69.754 68.868 -0.045 0.000 1.087 15 T HN -0.285 7.919 8.240 -0.061 0.000 0.489 16 Q N 2.630 122.397 119.800 -0.055 0.000 2.061 16 Q HA -0.245 4.074 4.340 -0.034 0.000 0.204 16 Q C 2.125 178.099 176.000 -0.043 0.000 0.984 16 Q CA 3.099 58.878 55.803 -0.041 0.000 0.846 16 Q CB 0.020 28.738 28.738 -0.032 0.000 0.902 16 Q HN 0.146 8.385 8.270 -0.051 0.000 0.421 17 R N -1.175 119.295 120.500 -0.049 0.000 2.096 17 R HA -0.227 4.095 4.340 -0.030 0.000 0.235 17 R C 2.222 178.517 176.300 -0.008 0.000 1.127 17 R CA 2.418 58.496 56.100 -0.036 0.000 0.968 17 R CB -0.987 29.289 30.300 -0.040 0.000 0.861 17 R HN 0.306 8.541 8.270 -0.057 0.000 0.440 18 F N -1.206 118.731 119.950 -0.021 0.000 2.161 18 F HA -0.255 4.263 4.527 -0.015 0.000 0.300 18 F C 1.809 177.594 175.800 -0.026 0.000 1.089 18 F CA 3.667 61.657 58.000 -0.018 0.000 1.282 18 F CB -0.119 38.874 39.000 -0.011 0.000 1.010 18 F HN 0.172 8.297 8.300 -0.106 0.112 0.485 19 L N -0.995 120.256 121.223 0.048 0.000 2.046 19 L HA -0.422 3.935 4.340 0.029 0.000 0.208 19 L C 1.836 178.648 176.870 -0.097 0.000 1.077 19 L CA 3.241 58.075 54.840 -0.010 0.000 0.747 19 L CB -0.156 41.876 42.059 -0.046 0.000 0.896 19 L HN -0.684 7.432 8.230 0.009 0.119 0.432 20 I N -2.113 118.402 120.570 -0.092 0.000 2.179 20 I HA -0.532 3.514 4.170 -0.206 0.000 0.242 20 I C 2.469 178.575 176.117 -0.020 0.000 1.088 20 I CA 2.551 63.792 61.300 -0.099 0.000 1.357 20 I CB -1.429 36.542 38.000 -0.050 0.000 1.051 20 I HN -0.764 7.334 8.210 -0.054 0.080 0.409 21 E N -0.923 119.285 120.200 0.013 0.000 2.106 21 E HA -0.342 4.021 4.350 0.023 0.000 0.192 21 E C 2.577 179.195 176.600 0.030 0.000 0.984 21 E CA 2.968 59.386 56.400 0.028 0.000 0.806 21 E CB -0.260 29.463 29.700 0.037 0.000 0.750 21 E HN -0.241 8.131 8.360 0.020 0.000 0.458 22 K N -0.928 119.495 120.400 0.039 0.000 2.211 22 K HA -0.237 4.085 4.320 0.003 0.000 0.203 22 K C 1.697 178.321 176.600 0.039 0.000 1.050 22 K CA 2.611 58.915 56.287 0.027 0.000 0.945 22 K CB -0.082 32.440 32.500 0.036 0.000 0.732 22 K HN 0.047 8.131 8.250 0.057 0.200 0.451 23 F N -0.823 119.131 119.950 0.005 0.000 2.102 23 F HA -0.203 4.489 4.527 -0.001 -0.165 0.298 23 F C 2.464 178.261 175.800 -0.005 0.000 1.105 23 F CA 2.508 60.509 58.000 0.001 0.000 1.239 23 F CB -0.243 38.759 39.000 0.004 0.000 0.991 23 F HN -0.337 7.825 8.300 0.014 0.147 0.474 24 S N -1.484 114.264 115.700 0.080 0.000 2.356 24 S HA -0.307 4.183 4.470 0.034 0.000 0.223 24 S C 0.822 175.424 174.600 0.003 0.000 1.032 24 S CA 3.302 61.523 58.200 0.035 0.000 1.005 24 S CB -0.187 63.030 63.200 0.029 0.000 0.867 24 S HN -0.421 7.942 8.310 0.088 0.000 0.449 25 Q N -2.011 117.786 119.800 -0.005 0.000 2.242 25 Q HA 0.080 4.397 4.340 -0.038 0.000 0.246 25 Q C -0.796 175.183 176.000 -0.036 0.000 0.883 25 Q CA -0.591 55.194 55.803 -0.030 0.000 0.984 25 Q CB 0.159 28.875 28.738 -0.038 0.000 1.096 25 Q HN -0.812 7.461 8.270 0.006 0.000 0.452 26 E N 0.535 120.721 120.200 -0.024 0.000 2.373 26 E HA -0.052 4.266 4.350 -0.018 0.021 0.263 26 E C -0.761 175.819 176.600 -0.034 0.000 1.073 26 E CA -0.544 55.843 56.400 -0.023 0.000 0.894 26 E CB 1.189 30.877 29.700 -0.020 0.000 1.008 26 E HN -0.841 7.319 8.360 -0.017 0.190 0.420 27 Q N 2.704 122.488 119.800 -0.027 0.000 2.283 27 Q HA -0.127 4.192 4.340 -0.036 0.000 0.269 27 Q C -0.424 175.566 176.000 -0.016 0.000 1.187 27 Q CA 0.601 56.390 55.803 -0.023 0.000 0.922 27 Q CB -0.453 28.279 28.738 -0.008 0.000 1.323 27 Q HN 0.262 8.521 8.270 -0.019 0.000 0.432 28 I N 4.642 125.201 120.570 -0.020 0.000 2.519 28 I HA -0.022 4.134 4.170 -0.022 0.000 0.287 28 I C -0.020 176.095 176.117 -0.004 0.000 1.047 28 I CA -1.153 60.136 61.300 -0.017 0.000 1.381 28 I CB 0.228 38.215 38.000 -0.022 0.000 1.417 28 I HN -0.353 7.841 8.210 -0.027 0.000 0.540 29 G N 4.220 113.016 108.800 -0.008 0.000 4.956 29 G HA2 0.109 4.070 3.960 0.003 0.000 0.263 29 G HA3 0.109 4.082 3.960 0.023 0.000 0.263 29 G C 0.132 175.018 174.900 -0.023 0.000 0.958 29 G CA 0.053 45.154 45.100 0.001 0.000 0.749 29 G HN 0.210 8.491 8.290 -0.015 0.000 0.356 30 E N 0.689 120.867 120.200 -0.037 0.000 2.077 30 E HA -0.240 4.094 4.350 -0.027 0.000 0.193 30 E C -0.280 176.274 176.600 -0.076 0.000 0.989 30 E CA 1.511 57.886 56.400 -0.042 0.000 0.800 30 E CB 0.115 29.794 29.700 -0.035 0.000 0.746 30 E HN -0.036 8.304 8.360 -0.034 0.000 0.452 31 N N -4.210 114.411 118.700 -0.132 0.000 3.129 31 N HA 0.051 4.587 4.740 -0.340 0.000 0.176 31 N C -2.160 173.153 175.510 -0.328 0.000 1.187 31 N CA -0.160 52.741 53.050 -0.249 0.000 2.362 31 N CB 0.761 39.160 38.487 -0.148 0.000 1.270 31 N HN -0.274 8.039 8.380 -0.112 0.000 0.730 32 I N -0.763 119.647 120.570 -0.266 0.000 2.588 32 I HA -0.162 3.946 4.170 -0.105 0.000 0.283 32 I C 0.519 176.479 176.117 -0.262 0.000 1.119 32 I CA 0.700 61.895 61.300 -0.175 0.000 1.419 32 I CB -0.393 37.572 38.000 -0.058 0.000 1.394 32 I HN -0.131 7.960 8.210 -0.199 0.000 0.562 33 V N 7.842 127.698 119.914 -0.097 0.000 2.627 33 V HA -0.050 4.294 4.120 0.373 0.000 0.239 33 V C -0.772 175.367 176.094 0.076 0.000 1.077 33 V CA 2.565 64.922 62.300 0.096 0.000 1.103 33 V CB 1.491 33.368 31.823 0.091 0.000 0.802 33 V HN 0.723 8.753 8.190 -0.073 0.116 0.482 34 C N -6.136 113.099 119.300 -0.109 0.000 3.307 34 C HA 0.521 5.117 4.460 0.027 -0.120 0.333 34 C C -2.532 172.410 174.990 -0.081 0.000 1.291 34 C CA -2.490 56.481 59.018 -0.078 0.000 1.273 34 C CB 3.393 31.050 27.740 -0.138 0.000 1.580 34 C HN -0.178 7.821 8.230 -0.198 0.113 0.481 35 R N 0.331 120.849 120.500 0.029 0.000 2.599 35 R HA 0.482 4.843 4.340 0.034 0.000 0.295 35 R C -1.423 174.939 176.300 0.103 0.000 0.963 35 R CA -1.850 54.291 56.100 0.069 0.000 0.883 35 R CB 4.264 34.619 30.300 0.092 0.000 1.171 35 R HN 0.980 9.174 8.270 0.086 0.127 0.450 36 V N 3.960 123.948 119.914 0.122 0.000 2.370 36 V HA 0.652 4.946 4.120 0.046 -0.147 0.279 36 V C -1.325 174.885 176.094 0.194 0.000 1.029 36 V CA -0.967 61.395 62.300 0.103 0.000 0.870 36 V CB 0.452 32.236 31.823 -0.065 0.000 0.984 36 V HN -0.020 8.261 8.190 0.153 0.000 0.451 37 I N 5.682 126.347 120.570 0.159 0.000 2.439 37 I HA 0.407 4.691 4.170 0.189 0.000 0.285 37 I C -1.413 174.787 176.117 0.138 0.000 1.021 37 I CA -1.489 59.912 61.300 0.169 0.000 1.091 37 I CB 3.506 41.611 38.000 0.175 0.000 1.242 37 I HN 1.232 9.391 8.210 0.114 0.120 0.439 38 C N 8.358 127.751 119.300 0.155 0.000 2.499 38 C HA 0.119 4.637 4.460 0.096 0.000 0.386 38 C C 0.986 176.022 174.990 0.078 0.000 1.293 38 C CA -0.550 58.538 59.018 0.118 0.000 1.884 38 C CB 1.011 28.839 27.740 0.147 0.000 2.509 38 C HN 0.965 9.305 8.230 0.184 0.000 0.566 39 T N 6.916 121.501 114.554 0.050 0.000 3.040 39 T HA 0.009 4.386 4.350 0.045 0.000 0.252 39 T C 1.101 175.815 174.700 0.024 0.000 1.064 39 T CA 2.069 64.191 62.100 0.036 0.000 1.110 39 T CB 0.291 69.173 68.868 0.024 0.000 0.921 39 T HN 0.566 8.829 8.240 0.039 0.000 0.480 40 T N 0.695 115.261 114.554 0.019 0.000 3.160 40 T HA -0.112 4.240 4.350 0.003 0.000 0.257 40 T C 0.786 175.496 174.700 0.017 0.000 1.147 40 T CA 0.448 62.553 62.100 0.009 0.000 1.064 40 T CB -0.021 68.846 68.868 -0.002 0.000 0.949 40 T HN -0.572 7.681 8.240 0.023 0.000 0.526 41 G N 1.520 110.338 108.800 0.029 0.000 2.415 41 G HA2 -0.313 3.669 3.960 0.037 0.000 0.283 41 G HA3 -0.313 3.660 3.960 0.021 0.000 0.283 41 G C -1.267 173.649 174.900 0.027 0.000 1.014 41 G CA 0.169 45.287 45.100 0.029 0.000 1.323 41 G HN -0.013 8.222 8.290 0.038 0.078 0.502 42 Q N -0.672 119.153 119.800 0.041 0.000 2.451 42 Q HA 0.111 4.463 4.340 0.020 0.000 0.216 42 Q C -0.403 175.623 176.000 0.042 0.000 0.746 42 Q CA 0.174 55.998 55.803 0.035 0.000 0.940 42 Q CB 3.141 31.901 28.738 0.037 0.000 1.311 42 Q HN -0.056 8.248 8.270 0.058 0.000 0.481 43 I N 0.957 121.578 120.570 0.084 0.000 2.493 43 I HA 0.318 4.500 4.170 0.020 0.000 0.298 43 I C -2.580 173.591 176.117 0.089 0.000 0.998 43 I CA -3.256 58.096 61.300 0.087 0.000 1.137 43 I CB 0.962 39.091 38.000 0.216 0.000 1.310 43 I HN -0.854 7.420 8.210 0.107 0.000 0.445 44 P HA 0.200 4.649 4.420 0.048 0.000 0.275 44 P C -0.110 177.239 177.300 0.082 0.000 1.227 44 P CA -0.665 62.453 63.100 0.030 0.000 0.781 44 P CB 0.694 32.385 31.700 -0.016 0.000 0.906 45 I N 1.659 122.296 120.570 0.112 0.000 2.872 45 I HA -0.039 4.470 4.170 0.264 -0.180 0.291 45 I C 0.402 176.611 176.117 0.152 0.000 1.216 45 I CA 1.316 62.715 61.300 0.166 0.000 1.424 45 I CB 0.413 38.474 38.000 0.103 0.000 1.351 45 I HN 0.205 8.464 8.210 0.081 0.000 0.592 46 R N 5.417 126.068 120.500 0.251 0.000 2.799 46 R HA 0.300 4.709 4.340 0.115 0.000 0.270 46 R C -2.266 174.137 176.300 0.172 0.000 1.010 46 R CA -1.361 54.864 56.100 0.209 0.000 0.916 46 R CB 4.634 35.107 30.300 0.289 0.000 1.228 46 R HN 0.108 8.575 8.270 0.328 0.000 0.469 47 D N 1.474 121.943 120.400 0.115 0.000 2.425 47 D HA 0.300 4.972 4.640 0.054 0.000 0.240 47 D C -1.072 175.269 176.300 0.069 0.000 1.080 47 D CA -0.266 53.775 54.000 0.069 0.000 0.836 47 D CB 1.319 42.147 40.800 0.045 0.000 1.125 47 D HN 0.089 8.524 8.370 0.108 0.000 0.525 48 L N 3.439 124.635 121.223 -0.046 0.000 2.307 48 L HA 0.360 4.815 4.340 0.192 0.000 0.282 48 L C -0.902 175.955 176.870 -0.023 0.000 1.051 48 L CA -0.449 54.281 54.840 -0.185 0.000 0.804 48 L CB 0.921 42.348 42.059 -1.053 0.000 1.197 48 L HN 0.617 8.803 8.230 -0.074 0.000 0.431 49 S N 1.444 117.391 115.700 0.412 0.000 2.596 49 S HA 0.747 5.407 4.470 0.106 -0.126 0.270 49 S C -2.095 172.766 174.600 0.436 0.000 1.155 49 S CA -0.858 57.510 58.200 0.280 0.000 0.827 49 S CB 3.650 66.900 63.200 0.084 0.000 1.130 49 S HN 0.130 8.935 8.310 0.824 0.000 0.467 50 A N -0.939 121.971 122.820 0.149 0.000 2.549 50 A HA 0.166 4.540 4.320 0.090 0.000 0.297 50 A C -2.651 174.903 177.584 -0.051 0.000 1.061 50 A CA -0.872 51.225 52.037 0.101 0.000 0.690 50 A CB 2.632 21.777 19.000 0.241 0.000 1.287 50 A HN 0.218 8.326 8.150 -0.070 0.000 0.402 51 D N 0.402 120.796 120.400 -0.011 0.000 2.390 51 D HA -0.029 4.776 4.640 -0.056 -0.199 0.249 51 D C 0.885 177.203 176.300 0.029 0.000 1.144 51 D CA 0.888 54.877 54.000 -0.018 0.000 0.880 51 D CB 0.721 41.518 40.800 -0.004 0.000 1.182 51 D HN 0.023 8.397 8.370 0.007 0.000 0.451 52 I N 5.584 126.173 120.570 0.033 0.000 2.226 52 I HA -0.483 3.827 4.170 0.233 0.000 0.245 52 I C 1.405 177.581 176.117 0.100 0.000 1.100 52 I CA 4.342 65.720 61.300 0.130 0.000 1.374 52 I CB 0.188 38.272 38.000 0.140 0.000 1.057 52 I HN 0.118 8.579 8.210 -0.013 -0.259 0.413 53 S N -1.068 114.667 115.700 0.059 0.000 2.370 53 S HA -0.389 4.110 4.470 0.049 0.000 0.226 53 S C 1.669 176.296 174.600 0.045 0.000 1.033 53 S CA 4.035 62.262 58.200 0.046 0.000 1.011 53 S CB -0.580 62.637 63.200 0.028 0.000 0.852 53 S HN 0.225 8.561 8.310 0.044 0.000 0.457 54 Q N -0.973 118.853 119.800 0.043 0.000 2.119 54 Q HA -0.251 4.106 4.340 0.028 0.000 0.201 54 Q C 2.182 178.215 176.000 0.055 0.000 0.972 54 Q CA 2.925 58.751 55.803 0.038 0.000 0.847 54 Q CB -0.156 28.597 28.738 0.026 0.000 0.903 54 Q HN 0.198 8.484 8.270 0.040 0.008 0.433 55 V N 0.836 120.803 119.914 0.087 0.000 2.307 55 V HA -0.440 3.737 4.120 0.095 0.000 0.245 55 V C 1.978 178.120 176.094 0.080 0.000 1.045 55 V CA 3.984 66.348 62.300 0.108 0.000 1.024 55 V CB -0.208 31.728 31.823 0.187 0.000 0.651 55 V HN -0.593 7.566 8.190 0.097 0.090 0.449 56 L N -2.840 118.430 121.223 0.078 0.000 2.217 56 L HA -0.238 4.133 4.340 0.051 0.000 0.211 56 L C 1.909 178.803 176.870 0.040 0.000 1.107 56 L CA 2.689 57.562 54.840 0.056 0.000 0.783 56 L CB 0.025 42.118 42.059 0.057 0.000 0.919 56 L HN 0.220 8.505 8.230 0.091 0.000 0.442 57 K N -1.584 118.839 120.400 0.039 0.000 2.067 57 K HA -0.125 4.210 4.320 0.024 0.000 0.203 57 K C 0.363 176.977 176.600 0.024 0.000 1.048 57 K CA 1.392 57.696 56.287 0.028 0.000 0.954 57 K CB 0.780 33.294 32.500 0.024 0.000 0.737 57 K HN -0.406 7.749 8.250 0.045 0.122 0.444 58 E N 0.912 121.129 120.200 0.028 0.000 2.299 58 E HA -0.136 4.225 4.350 0.018 0.000 0.272 58 E C -0.212 176.403 176.600 0.025 0.000 1.043 58 E CA 0.640 57.055 56.400 0.024 0.000 0.895 58 E CB 0.202 29.917 29.700 0.026 0.000 1.011 58 E HN -0.033 8.230 8.360 0.034 0.118 0.432 59 K N 2.876 123.287 120.400 0.019 0.000 2.577 59 K HA 0.076 4.407 4.320 0.019 0.000 0.210 59 K C -0.366 176.243 176.600 0.015 0.000 1.048 59 K CA -0.362 55.935 56.287 0.017 0.000 1.188 59 K CB -0.017 32.491 32.500 0.013 0.000 0.910 59 K HN 0.322 8.582 8.250 0.016 0.000 0.483 60 R N -0.655 119.856 120.500 0.018 0.000 2.602 60 R HA 0.187 4.535 4.340 0.013 0.000 0.237 60 R C 0.187 176.499 176.300 0.021 0.000 1.219 60 R CA -1.014 55.096 56.100 0.016 0.000 1.121 60 R CB 0.934 31.243 30.300 0.015 0.000 1.408 60 R HN -0.346 7.837 8.270 0.021 0.099 0.559 61 S N 0.165 115.877 115.700 0.020 0.000 2.582 61 S HA 0.076 4.560 4.470 0.024 0.000 0.249 61 S C -1.041 173.578 174.600 0.032 0.000 1.072 61 S CA 0.041 58.255 58.200 0.023 0.000 1.115 61 S CB 0.085 63.296 63.200 0.018 0.000 0.790 61 S HN -0.099 8.221 8.310 0.017 0.000 0.459 62 I N -1.754 118.838 120.570 0.037 0.000 2.721 62 I HA -0.010 4.197 4.170 0.062 0.000 0.292 62 I C -3.083 173.061 176.117 0.046 0.000 1.674 62 I CA 0.255 61.583 61.300 0.047 0.000 0.993 62 I CB 2.249 40.270 38.000 0.036 0.000 1.448 62 I HN -0.737 7.394 8.210 0.033 0.099 0.500 63 K N 3.542 123.980 120.400 0.062 0.000 2.431 63 K HA 0.560 5.104 4.320 0.038 -0.201 0.213 63 K C -0.130 176.474 176.600 0.007 0.000 1.258 63 K CA -0.208 56.112 56.287 0.055 0.000 0.845 63 K CB 2.541 35.107 32.500 0.109 0.000 1.498 63 K HN 0.335 8.635 8.250 0.084 0.000 0.451 64 K N -0.619 119.786 120.400 0.008 0.000 2.525 64 K HA 0.169 4.370 4.320 -0.200 0.000 0.254 64 K C -2.368 174.106 176.600 -0.210 0.000 0.934 64 K CA -0.431 55.742 56.287 -0.189 0.000 0.802 64 K CB 3.200 35.500 32.500 -0.332 0.000 1.295 64 K HN -0.485 7.826 8.250 0.102 0.000 0.433 65 V N 3.001 122.734 119.914 -0.301 0.000 2.604 65 V HA 0.636 5.106 4.120 0.277 -0.185 0.305 65 V C -0.818 175.164 176.094 -0.185 0.000 1.043 65 V CA -1.950 60.325 62.300 -0.042 0.000 0.888 65 V CB 2.451 34.310 31.823 0.060 0.000 0.995 65 V HN 0.130 8.123 8.190 -0.330 0.000 0.429 66 W N 5.951 127.334 121.300 0.139 0.000 2.469 66 W HA 0.233 5.067 4.660 -0.028 -0.191 0.320 66 W C -0.577 176.029 176.519 0.145 0.000 1.086 66 W CA -1.551 55.841 57.345 0.078 0.000 1.211 66 W CB 3.466 32.982 29.460 0.093 0.000 1.298 66 W HN 1.221 9.838 8.180 0.937 0.125 0.525 67 T N 3.577 118.198 114.554 0.112 0.000 2.797 67 T HA 0.557 5.222 4.350 0.322 -0.122 0.279 67 T C -1.368 173.290 174.700 -0.069 0.000 0.991 67 T CA -0.487 61.690 62.100 0.128 0.000 0.979 67 T CB 1.528 70.424 68.868 0.047 0.000 0.943 67 T HN 0.855 9.470 8.240 -0.033 -0.394 0.444 68 F N 3.390 123.173 119.950 -0.279 0.000 2.522 68 F HA 0.390 5.013 4.527 -0.069 -0.137 0.324 68 F C -0.282 175.320 175.800 -0.329 0.000 1.077 68 F CA -2.504 55.224 58.000 -0.453 0.000 0.944 68 F CB 3.066 41.186 39.000 -1.468 0.000 1.175 68 F HN 1.218 9.555 8.300 0.264 0.122 0.468 69 G N -0.416 108.450 108.800 0.110 0.000 2.345 69 G HA2 0.014 4.116 3.960 0.238 0.000 0.285 69 G HA3 0.014 4.291 3.960 0.162 -0.220 0.285 69 G C -1.498 173.517 174.900 0.191 0.000 1.297 69 G CA 0.726 45.932 45.100 0.177 0.000 0.875 69 G HN 0.231 8.635 8.290 0.190 0.000 0.506 70 R N -1.136 119.467 120.500 0.172 0.000 2.323 70 R HA -0.134 4.262 4.340 0.094 0.000 0.198 70 R C -0.393 176.032 176.300 0.207 0.000 0.988 70 R CA 0.729 56.915 56.100 0.143 0.000 1.041 70 R CB 0.491 30.854 30.300 0.106 0.000 0.926 70 R HN -0.228 8.094 8.270 0.177 0.055 0.476 71 N N -0.569 118.243 118.700 0.187 0.000 2.458 71 N HA 0.145 4.955 4.740 0.116 0.000 0.270 71 N C -1.417 174.125 175.510 0.054 0.000 1.102 71 N CA -1.565 51.558 53.050 0.121 0.000 0.967 71 N CB 1.483 40.004 38.487 0.056 0.000 1.078 71 N HN -0.219 8.096 8.380 0.163 0.162 0.471 72 P HA -0.041 3.315 4.420 -1.773 0.000 0.230 72 P C -1.135 175.944 177.300 -0.368 0.000 1.158 72 P CA 1.176 63.888 63.100 -0.647 0.000 0.769 72 P CB 0.297 31.775 31.700 -0.371 0.000 0.807 73 A N -2.902 119.812 122.820 -0.176 0.000 1.903 73 A HA -0.044 4.194 4.320 -0.137 0.000 0.213 73 A C -0.102 177.415 177.584 -0.111 0.000 1.185 73 A CA 0.478 52.441 52.037 -0.124 0.000 0.628 73 A CB -0.464 18.491 19.000 -0.076 0.000 0.830 73 A HN -0.206 7.804 8.150 -0.117 0.069 0.446 74 C N -1.480 117.774 119.300 -0.077 0.000 2.348 74 C HA -0.273 4.154 4.460 -0.056 0.000 0.391 74 C C 0.602 175.532 174.990 -0.099 0.000 1.463 74 C CA 1.665 60.647 59.018 -0.060 0.000 1.550 74 C CB 1.200 28.941 27.740 0.001 0.000 2.539 74 C HN -0.241 7.870 8.230 -0.057 0.085 0.588 75 D N 2.292 122.613 120.400 -0.131 0.000 2.311 75 D HA -0.261 4.329 4.640 -0.084 0.000 0.212 75 D C -0.676 175.553 176.300 -0.118 0.000 0.972 75 D CA 2.801 56.730 54.000 -0.119 0.000 0.887 75 D CB 0.231 40.984 40.800 -0.077 0.000 0.915 75 D HN -0.166 8.128 8.370 -0.127 0.000 0.497 76 Y N -0.902 119.176 120.300 -0.370 0.000 2.329 76 Y HA 0.113 4.578 4.550 -0.141 0.000 0.328 76 Y C -2.363 173.547 175.900 0.016 0.000 0.992 76 Y CA -1.146 56.811 58.100 -0.239 0.000 1.151 76 Y CB 2.784 40.984 38.460 -0.434 0.000 1.150 76 Y HN -0.301 7.818 8.280 -0.165 0.062 0.450 77 H N 9.233 128.134 119.070 -0.282 0.000 2.640 77 H HA 0.338 4.989 4.556 -0.059 -0.130 0.297 77 H C -0.814 174.425 175.328 -0.149 0.000 1.073 77 H CA -1.226 54.730 56.048 -0.154 0.000 1.305 77 H CB 1.038 30.718 29.762 -0.137 0.000 1.404 77 H HN 0.305 8.416 8.280 -0.281 0.000 0.459 78 L N 4.856 126.046 121.223 -0.055 0.000 2.744 78 L HA 0.027 4.368 4.340 0.001 0.000 0.218 78 L C 0.343 177.101 176.870 -0.186 0.000 1.190 78 L CA -0.240 54.580 54.840 -0.035 0.000 0.869 78 L CB 0.282 42.407 42.059 0.111 0.000 1.652 78 L HN -0.308 7.953 8.230 0.052 0.000 0.519 79 G N -1.456 107.292 108.800 -0.086 0.000 2.654 79 G HA2 -0.072 3.803 3.960 -0.141 0.000 0.215 79 G HA3 -0.072 3.857 3.960 -0.053 0.000 0.215 79 G C -1.078 173.759 174.900 -0.105 0.000 1.310 79 G CA 0.518 45.557 45.100 -0.102 0.000 0.866 79 G HN 0.410 8.692 8.290 -0.012 0.000 0.558 80 N N -3.206 115.469 118.700 -0.043 0.000 3.771 80 N HA -0.050 4.680 4.740 -0.016 0.000 0.143 80 N C -2.151 173.364 175.510 0.007 0.000 1.391 80 N CA -0.487 52.551 53.050 -0.020 0.000 1.233 80 N CB -0.630 37.841 38.487 -0.027 0.000 1.721 80 N HN -0.183 8.184 8.380 -0.021 0.000 0.698 81 I N 0.665 121.251 120.570 0.027 0.000 2.354 81 I HA 0.092 4.276 4.170 0.024 0.000 0.286 81 I C 0.529 176.680 176.117 0.057 0.000 1.007 81 I CA -1.029 60.292 61.300 0.036 0.000 1.167 81 I CB 1.268 39.288 38.000 0.033 0.000 1.320 81 I HN -0.124 8.108 8.210 0.036 0.000 0.458 82 S N 7.562 123.290 115.700 0.047 0.000 2.402 82 S HA -0.345 4.161 4.470 0.060 0.000 0.233 82 S C 1.028 175.673 174.600 0.075 0.000 1.030 82 S CA 2.713 60.946 58.200 0.056 0.000 1.003 82 S CB 0.168 63.392 63.200 0.040 0.000 0.813 82 S HN 0.599 8.929 8.310 0.034 0.000 0.477 83 R N -0.622 119.921 120.500 0.071 0.000 2.152 83 R HA -0.171 4.218 4.340 0.083 0.000 0.232 83 R C 0.305 176.708 176.300 0.171 0.000 1.117 83 R CA 1.536 57.691 56.100 0.091 0.000 0.981 83 R CB 0.170 30.502 30.300 0.053 0.000 0.870 83 R HN 0.190 8.466 8.270 0.053 0.026 0.451 84 L N -2.874 118.465 121.223 0.193 0.000 2.379 84 L HA 0.175 4.894 4.340 0.631 0.000 0.269 84 L C -1.019 176.030 176.870 0.298 0.000 1.084 84 L CA -1.046 54.020 54.840 0.378 0.000 0.802 84 L CB 1.327 43.544 42.059 0.264 0.000 1.175 84 L HN -0.376 7.783 8.230 0.132 0.150 0.448 85 S N -0.643 115.255 115.700 0.330 0.000 2.672 85 S HA 0.191 4.740 4.470 0.131 0.000 0.276 85 S C 1.387 176.085 174.600 0.164 0.000 1.207 85 S CA -1.484 56.813 58.200 0.162 0.000 1.002 85 S CB 2.262 65.500 63.200 0.063 0.000 0.998 85 S HN -0.421 8.203 8.310 0.524 0.000 0.542 86 N N 1.134 119.900 118.700 0.111 0.000 2.049 86 N HA -0.384 4.423 4.740 0.113 0.000 0.198 86 N C 0.294 175.871 175.510 0.113 0.000 1.030 86 N CA 3.560 56.671 53.050 0.103 0.000 0.870 86 N CB 0.025 38.554 38.487 0.070 0.000 1.045 86 N HN 0.635 9.068 8.380 0.089 0.000 0.434 87 K N -3.878 116.580 120.400 0.096 0.000 2.562 87 K HA 0.349 4.777 4.320 0.091 -0.053 0.206 87 K C -0.651 176.018 176.600 0.115 0.000 1.033 87 K CA -1.583 54.758 56.287 0.091 0.000 1.029 87 K CB -0.780 31.757 32.500 0.062 0.000 1.393 87 K HN -0.364 7.937 8.250 0.080 -0.003 0.539 88 H N 3.867 123.003 119.070 0.111 0.000 2.321 88 H HA -0.190 4.491 4.556 0.208 0.000 0.300 88 H C -0.232 175.295 175.328 0.331 0.000 1.087 88 H CA 3.807 59.996 56.048 0.236 0.000 1.319 88 H CB 1.176 31.162 29.762 0.373 0.000 1.379 88 H HN -0.071 8.363 8.280 0.256 0.000 0.501 89 F N -9.192 110.942 119.950 0.308 0.000 2.662 89 F HA 0.446 5.153 4.527 0.120 -0.108 0.312 89 F C -3.050 172.916 175.800 0.276 0.000 1.113 89 F CA -2.221 55.894 58.000 0.191 0.000 0.951 89 F CB 2.199 41.258 39.000 0.098 0.000 1.344 89 F HN -0.221 7.931 8.300 -0.069 0.107 0.462 90 Q N -0.404 119.607 119.800 0.353 0.000 2.359 90 Q HA 0.972 5.823 4.340 0.552 -0.180 0.274 90 Q C -1.965 174.254 176.000 0.365 0.000 1.074 90 Q CA -1.708 54.323 55.803 0.380 0.000 0.810 90 Q CB 5.401 34.286 28.738 0.246 0.000 1.342 90 Q HN 1.118 9.476 8.270 0.338 0.114 0.427 91 I N 2.914 123.796 120.570 0.521 0.000 2.433 91 I HA 0.286 4.612 4.170 0.260 0.000 0.292 91 I C -1.545 174.863 176.117 0.484 0.000 1.001 91 I CA -1.017 60.534 61.300 0.419 0.000 1.119 91 I CB 2.183 40.414 38.000 0.385 0.000 1.289 91 I HN 1.112 9.639 8.210 0.750 0.133 0.438 92 L N 2.858 124.273 121.223 0.320 0.000 2.334 92 L HA 0.738 5.399 4.340 0.344 -0.116 0.273 92 L C -2.242 174.804 176.870 0.294 0.000 1.013 92 L CA -1.777 53.238 54.840 0.293 0.000 0.816 92 L CB 2.611 44.772 42.059 0.170 0.000 1.278 92 L HN 0.625 8.994 8.230 0.231 0.000 0.431 93 L N 1.308 122.725 121.223 0.323 0.000 2.376 93 L HA 0.509 4.987 4.340 0.229 0.000 0.275 93 L C -1.800 175.184 176.870 0.191 0.000 0.987 93 L CA -0.928 54.087 54.840 0.291 0.000 0.828 93 L CB 3.393 45.729 42.059 0.461 0.000 1.249 93 L HN -0.039 8.371 8.230 0.301 0.000 0.409 94 G N 2.067 110.944 108.800 0.130 0.000 2.664 94 G HA2 0.343 4.362 3.960 0.098 0.000 0.303 94 G HA3 0.343 4.348 3.960 0.075 0.000 0.303 94 G C -1.996 172.933 174.900 0.049 0.000 1.243 94 G CA 0.095 45.248 45.100 0.087 0.000 0.826 94 G HN -0.349 8.010 8.290 0.115 0.000 0.498 95 E N -2.738 117.481 120.200 0.032 0.000 4.788 95 E HA -0.497 3.860 4.350 0.011 0.000 0.194 95 E C -0.791 175.806 176.600 -0.004 0.000 1.477 95 E CA 0.931 57.337 56.400 0.011 0.000 2.443 95 E CB -0.657 29.044 29.700 0.003 0.000 2.075 95 E HN 0.261 8.643 8.360 0.037 0.000 0.466 96 D N 1.867 122.254 120.400 -0.022 0.000 2.934 96 D HA -0.034 4.587 4.640 -0.032 0.000 0.237 96 D C -0.326 175.919 176.300 -0.091 0.000 1.158 96 D CA -0.049 53.926 54.000 -0.042 0.000 0.971 96 D CB -2.025 38.754 40.800 -0.035 0.000 1.123 96 D HN 0.227 8.586 8.370 -0.019 0.000 0.467 97 G N -2.113 106.614 108.800 -0.121 0.000 2.268 97 G HA2 -0.388 3.346 3.960 -0.376 0.000 0.240 97 G HA3 -0.388 3.387 3.960 -0.307 0.000 0.240 97 G C -0.989 173.809 174.900 -0.170 0.000 1.010 97 G CA -0.141 44.806 45.100 -0.255 0.000 0.618 97 G HN -0.287 7.880 8.290 -0.070 0.081 0.516 98 N N -0.151 118.497 118.700 -0.087 0.000 2.412 98 N HA -0.151 4.553 4.740 -0.061 0.000 0.254 98 N C -1.470 174.035 175.510 -0.010 0.000 1.232 98 N CA 0.990 54.011 53.050 -0.048 0.000 0.880 98 N CB 0.368 38.837 38.487 -0.029 0.000 1.076 98 N HN -0.116 8.123 8.380 -0.074 0.097 0.458 99 L N 1.158 122.380 121.223 -0.001 0.000 2.334 99 L HA 0.178 4.564 4.340 0.075 0.000 0.272 99 L C -1.291 175.599 176.870 0.032 0.000 1.020 99 L CA -0.431 54.432 54.840 0.038 0.000 0.812 99 L CB 3.122 45.200 42.059 0.031 0.000 1.264 99 L HN 0.063 8.282 8.230 -0.019 0.000 0.439 100 L N 0.872 122.132 121.223 0.062 0.000 2.388 100 L HA 0.918 5.506 4.340 0.020 -0.236 0.264 100 L C -1.591 175.317 176.870 0.062 0.000 0.998 100 L CA -1.622 53.247 54.840 0.048 0.000 0.817 100 L CB 4.801 46.892 42.059 0.054 0.000 1.338 100 L HN 0.652 8.942 8.230 0.100 0.000 0.414 101 L N 0.732 121.972 121.223 0.030 0.000 2.313 101 L HA 0.277 4.657 4.340 0.066 0.000 0.283 101 L C -1.739 175.157 176.870 0.043 0.000 1.013 101 L CA -0.719 54.139 54.840 0.029 0.000 0.816 101 L CB 1.205 43.242 42.059 -0.037 0.000 1.236 101 L HN 0.380 8.616 8.230 0.009 0.000 0.419 102 N N 3.542 122.297 118.700 0.092 0.000 2.443 102 N HA 0.531 5.549 4.740 0.050 -0.248 0.269 102 N C -1.335 174.246 175.510 0.119 0.000 0.985 102 N CA -1.934 51.170 53.050 0.088 0.000 0.921 102 N CB 3.477 42.026 38.487 0.103 0.000 1.195 102 N HN 1.013 9.374 8.380 0.135 0.100 0.492 103 D N 4.147 124.591 120.400 0.073 0.000 2.345 103 D HA 0.083 4.840 4.640 0.195 0.000 0.247 103 D C -0.618 175.728 176.300 0.077 0.000 1.108 103 D CA -0.268 53.789 54.000 0.096 0.000 0.894 103 D CB 0.462 41.270 40.800 0.014 0.000 1.203 103 D HN -0.135 8.252 8.370 0.029 0.000 0.430 104 I N -7.166 113.460 120.570 0.093 0.000 3.064 104 I HA 0.470 4.792 4.170 0.017 -0.143 0.323 104 I C -1.803 174.290 176.117 -0.040 0.000 1.501 104 I CA -1.033 60.290 61.300 0.037 0.000 0.890 104 I CB 0.175 38.219 38.000 0.072 0.000 1.602 104 I HN -0.308 7.999 8.210 0.162 0.000 0.586 105 S N 1.186 116.786 115.700 -0.166 0.000 2.617 105 S HA 0.497 4.740 4.470 -0.336 0.026 0.283 105 S C 1.198 175.698 174.600 -0.168 0.000 1.189 105 S CA -1.560 56.404 58.200 -0.395 0.000 1.036 105 S CB 1.984 64.458 63.200 -1.211 0.000 1.014 105 S HN -0.738 7.498 8.310 -0.123 0.000 0.522 106 T N 3.963 118.457 114.554 -0.100 0.000 2.867 106 T HA -0.228 4.116 4.350 -0.011 0.000 0.268 106 T C 0.631 175.347 174.700 0.027 0.000 1.057 106 T CA 3.635 65.728 62.100 -0.012 0.000 1.136 106 T CB -0.043 68.837 68.868 0.020 0.000 0.874 106 T HN 0.401 8.573 8.240 -0.112 0.000 0.466 107 N N -1.349 117.386 118.700 0.058 0.000 2.388 107 N HA 0.066 4.889 4.740 0.139 0.000 0.176 107 N C -0.947 174.728 175.510 0.276 0.000 1.062 107 N CA -0.013 53.137 53.050 0.167 0.000 0.895 107 N CB 0.789 39.407 38.487 0.218 0.000 1.018 107 N HN -0.129 8.234 8.380 0.007 0.021 0.456 108 G N -1.841 107.077 108.800 0.196 0.000 2.484 108 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.685 108 G HA3 -0.207 3.901 3.960 0.247 0.000 0.685 108 G C -2.230 172.942 174.900 0.453 0.000 1.294 108 G CA -0.371 44.853 45.100 0.207 0.000 0.879 108 G HN -0.605 7.595 8.290 0.013 0.098 0.646 109 T N 2.425 117.057 114.554 0.130 0.000 2.829 109 T HA 0.458 5.173 4.350 0.609 0.000 0.280 109 T C -1.205 173.507 174.700 0.019 0.000 0.999 109 T CA 0.161 62.421 62.100 0.267 0.000 0.983 109 T CB 2.699 71.638 68.868 0.119 0.000 0.968 109 T HN 0.297 8.445 8.240 -0.153 0.000 0.446 110 W N 3.771 125.042 121.300 -0.047 0.000 2.689 110 W HA 0.284 5.019 4.660 -0.049 -0.104 0.340 110 W C -1.793 174.654 176.519 -0.120 0.000 1.060 110 W CA -1.010 56.293 57.345 -0.070 0.000 1.218 110 W CB 4.380 33.805 29.460 -0.058 0.000 1.410 110 W HN 1.239 9.590 8.180 0.441 0.094 0.528 111 L N 1.965 123.222 121.223 0.056 0.000 2.342 111 L HA 0.527 5.014 4.340 -0.042 -0.172 0.276 111 L C -0.124 176.760 176.870 0.024 0.000 0.997 111 L CA -1.463 53.368 54.840 -0.015 0.000 0.838 111 L CB 1.893 43.907 42.059 -0.075 0.000 1.224 111 L HN 0.921 9.031 8.230 0.019 0.131 0.416 112 N N 8.481 127.187 118.700 0.011 0.000 2.708 112 N HA -0.375 4.362 4.740 -0.005 0.000 0.251 112 N C -0.039 175.504 175.510 0.054 0.000 1.017 112 N CA 1.465 54.521 53.050 0.010 0.000 0.742 112 N CB -1.647 36.830 38.487 -0.017 0.000 0.943 112 N HN 0.705 9.075 8.380 -0.016 0.000 0.539 113 G N -5.399 103.479 108.800 0.128 0.000 2.199 113 G HA2 -0.562 3.497 3.960 0.166 0.000 0.254 113 G HA3 -0.562 3.457 3.960 0.099 0.000 0.254 113 G C -1.229 173.863 174.900 0.320 0.000 0.982 113 G CA 0.093 45.304 45.100 0.184 0.000 0.632 113 G HN 0.232 8.603 8.290 0.149 0.009 0.529 114 Q N 1.785 121.709 119.800 0.206 0.000 2.347 114 Q HA 0.151 4.558 4.340 0.111 0.000 0.262 114 Q C -1.288 174.608 176.000 -0.173 0.000 0.980 114 Q CA -1.379 54.465 55.803 0.068 0.000 0.867 114 Q CB 1.907 30.641 28.738 -0.007 0.000 1.242 114 Q HN 0.130 8.262 8.270 0.140 0.222 0.453 115 K N 8.389 128.487 120.400 -0.503 0.000 2.383 115 K HA -0.036 3.407 4.320 -1.700 -0.143 0.286 115 K C -0.428 175.823 176.600 -0.582 0.000 1.051 115 K CA -0.385 55.193 56.287 -1.182 0.000 0.974 115 K CB -0.157 31.494 32.500 -1.414 0.000 0.968 115 K HN 0.450 8.577 8.250 -0.205 0.000 0.475 116 V N 3.473 123.089 119.914 -0.497 0.000 2.973 116 V HA 0.260 4.243 4.120 -0.229 0.000 0.314 116 V C -1.278 174.663 176.094 -0.255 0.000 1.066 116 V CA -2.489 59.642 62.300 -0.282 0.000 1.021 116 V CB 2.226 33.932 31.823 -0.194 0.000 1.076 116 V HN -0.167 7.676 8.190 -0.579 0.000 0.462 117 E N 1.371 121.473 120.200 -0.163 0.000 2.366 117 E HA -0.070 4.197 4.350 -0.139 0.000 0.266 117 E C -0.568 175.971 176.600 -0.101 0.000 1.015 117 E CA -0.035 56.291 56.400 -0.124 0.000 0.906 117 E CB 0.794 30.444 29.700 -0.083 0.000 0.979 117 E HN 0.092 8.370 8.360 -0.137 0.000 0.443 118 K N 5.116 125.459 120.400 -0.094 0.000 2.402 118 K HA -0.321 4.255 4.320 -0.062 -0.293 0.265 118 K C -0.048 176.533 176.600 -0.032 0.000 0.978 118 K CA 1.663 57.914 56.287 -0.060 0.000 0.913 118 K CB 0.289 32.758 32.500 -0.051 0.000 0.954 118 K HN 0.246 8.433 8.250 -0.105 0.000 0.511 119 N N -0.989 117.706 118.700 -0.008 0.000 2.685 119 N HA -0.406 4.509 4.740 0.026 -0.160 0.251 119 N C -1.215 174.296 175.510 0.002 0.000 1.020 119 N CA 1.786 54.840 53.050 0.008 0.000 0.762 119 N CB -1.766 36.725 38.487 0.007 0.000 0.958 119 N HN 0.379 8.624 8.380 -0.002 0.134 0.539 120 S N -0.813 114.882 115.700 -0.008 0.000 2.537 120 S HA 0.189 4.654 4.470 -0.008 0.000 0.301 120 S C -1.632 172.966 174.600 -0.004 0.000 1.092 120 S CA -1.001 57.191 58.200 -0.013 0.000 1.048 120 S CB 2.741 65.921 63.200 -0.034 0.000 1.053 120 S HN -0.055 8.505 8.310 -0.013 -0.257 0.501 121 N N 5.314 124.013 118.700 -0.000 0.000 2.472 121 N HA 0.080 4.958 4.740 0.018 -0.127 0.277 121 N C -0.955 174.550 175.510 -0.008 0.000 1.081 121 N CA 0.616 53.670 53.050 0.007 0.000 0.973 121 N CB 1.124 39.619 38.487 0.014 0.000 1.105 121 N HN 0.284 8.663 8.380 -0.003 0.000 0.470 122 Q N 1.601 121.394 119.800 -0.011 0.000 2.394 122 Q HA 0.237 4.561 4.340 -0.027 0.000 0.273 122 Q C -1.218 174.769 176.000 -0.022 0.000 1.089 122 Q CA -1.856 53.932 55.803 -0.025 0.000 0.812 122 Q CB 3.791 32.503 28.738 -0.044 0.000 1.353 122 Q HN -0.149 8.121 8.270 -0.000 0.000 0.438 123 L N 3.905 125.112 121.223 -0.027 0.000 2.456 123 L HA 0.051 4.380 4.340 -0.018 0.000 0.277 123 L C 0.179 177.026 176.870 -0.038 0.000 1.124 123 L CA 0.002 54.826 54.840 -0.027 0.000 0.880 123 L CB 0.447 42.489 42.059 -0.029 0.000 1.192 123 L HN 0.333 8.544 8.230 -0.030 0.000 0.463 124 L N 8.174 129.376 121.223 -0.035 0.000 2.503 124 L HA -0.072 4.231 4.340 -0.062 0.000 0.287 124 L C -1.103 175.729 176.870 -0.063 0.000 1.252 124 L CA 1.353 56.163 54.840 -0.051 0.000 0.835 124 L CB 1.200 43.234 42.059 -0.042 0.000 1.099 124 L HN -0.262 7.955 8.230 -0.022 0.000 0.516 125 S N 2.032 117.682 115.700 -0.084 0.000 2.566 125 S HA 0.178 4.600 4.470 -0.079 0.000 0.298 125 S C -1.448 173.077 174.600 -0.125 0.000 1.083 125 S CA -1.558 56.585 58.200 -0.094 0.000 0.978 125 S CB 2.122 65.265 63.200 -0.096 0.000 1.073 125 S HN -0.040 8.213 8.310 -0.094 0.000 0.491 126 Q N 3.865 123.587 119.800 -0.129 0.000 2.286 126 Q HA -0.111 4.125 4.340 -0.173 0.000 0.267 126 Q C 0.946 176.772 176.000 -0.291 0.000 1.028 126 Q CA 1.408 57.103 55.803 -0.179 0.000 0.901 126 Q CB 0.237 28.897 28.738 -0.130 0.000 1.183 126 Q HN 0.480 8.687 8.270 -0.105 0.000 0.392 127 G N 4.633 113.140 108.800 -0.490 0.000 2.233 127 G HA2 -0.396 3.070 3.960 -1.064 0.000 0.270 127 G HA3 -0.396 3.112 3.960 -0.753 0.000 0.270 127 G C -0.632 174.050 174.900 -0.364 0.000 1.011 127 G CA 0.439 45.118 45.100 -0.700 0.000 0.762 127 G HN 0.462 8.470 8.290 -0.470 0.000 0.511 128 D N -0.294 119.953 120.400 -0.254 0.000 2.319 128 D HA -0.207 4.340 4.640 -0.155 0.000 0.235 128 D C -1.266 174.935 176.300 -0.166 0.000 1.304 128 D CA 1.238 55.132 54.000 -0.177 0.000 0.894 128 D CB 1.384 42.094 40.800 -0.150 0.000 1.183 128 D HN -0.689 7.400 8.370 -0.251 0.130 0.472 129 E N -1.741 118.375 120.200 -0.140 0.000 2.321 129 E HA 0.702 5.124 4.350 -0.151 -0.163 0.278 129 E C -1.263 175.246 176.600 -0.152 0.000 0.902 129 E CA -1.014 55.305 56.400 -0.136 0.000 0.758 129 E CB 3.395 33.037 29.700 -0.096 0.000 1.213 129 E HN 0.015 8.299 8.360 -0.126 0.000 0.426 130 I N 6.345 126.782 120.570 -0.223 0.000 2.406 130 I HA 0.682 4.934 4.170 -0.168 -0.183 0.290 130 I C -0.670 175.311 176.117 -0.226 0.000 0.999 130 I CA -1.558 59.581 61.300 -0.267 0.000 1.124 130 I CB 2.380 40.066 38.000 -0.524 0.000 1.289 130 I HN 1.125 9.074 8.210 -0.246 0.114 0.441 131 T N 9.076 123.585 114.554 -0.074 0.000 2.867 131 T HA 0.689 5.119 4.350 -0.116 -0.150 0.282 131 T C -0.713 173.989 174.700 0.004 0.000 1.000 131 T CA -1.309 60.760 62.100 -0.052 0.000 1.042 131 T CB 0.861 69.715 68.868 -0.023 0.000 0.973 131 T HN 0.848 8.954 8.240 0.021 0.147 0.465 132 V N -2.080 117.764 119.914 -0.117 0.000 3.114 132 V HA 0.466 4.682 4.120 0.160 0.000 0.308 132 V C -0.674 175.325 176.094 -0.158 0.000 1.168 132 V CA -2.968 59.248 62.300 -0.140 0.000 1.015 132 V CB 3.368 34.797 31.823 -0.658 0.000 1.050 132 V HN 0.921 8.903 8.190 -0.149 0.119 0.433 133 G N 0.687 109.469 108.800 -0.030 0.000 2.248 133 G HA2 -0.406 3.610 3.960 0.094 0.000 0.263 133 G HA3 -0.406 3.611 3.960 -0.050 -0.086 0.263 133 G C -0.739 174.069 174.900 -0.153 0.000 1.082 133 G CA 0.358 45.444 45.100 -0.024 0.000 0.863 133 G HN 0.403 8.806 8.290 0.188 0.000 0.495 134 V N -0.460 119.263 119.914 -0.318 0.000 2.649 134 V HA -0.229 3.618 4.120 -0.456 0.000 0.292 134 V C -0.559 175.380 176.094 -0.258 0.000 1.055 134 V CA 1.095 63.073 62.300 -0.538 0.000 1.023 134 V CB 0.182 31.144 31.823 -1.435 0.000 0.992 134 V HN -0.138 7.897 8.190 -0.259 0.000 0.480 135 G N 4.967 113.647 108.800 -0.201 0.000 3.611 135 G HA2 -0.008 3.910 3.960 -0.069 0.000 0.217 135 G HA3 -0.008 3.920 3.960 -0.053 0.000 0.217 135 G C -1.297 173.558 174.900 -0.075 0.000 1.023 135 G CA -0.413 44.632 45.100 -0.091 0.000 0.887 135 G HN 0.170 8.314 8.290 -0.243 0.000 0.420 136 V N 2.236 122.098 119.914 -0.087 0.000 2.483 136 V HA 0.224 4.311 4.120 -0.056 0.000 0.297 136 V C -0.020 176.023 176.094 -0.084 0.000 1.027 136 V CA -1.324 60.936 62.300 -0.067 0.000 0.855 136 V CB 1.585 33.381 31.823 -0.044 0.000 0.995 136 V HN -0.364 7.762 8.190 -0.106 0.000 0.424 137 E N 8.203 128.358 120.200 -0.075 0.000 2.187 137 E HA -0.347 3.942 4.350 -0.102 0.000 0.199 137 E C 0.831 177.390 176.600 -0.068 0.000 1.004 137 E CA 3.002 59.355 56.400 -0.078 0.000 0.813 137 E CB 0.055 29.720 29.700 -0.058 0.000 0.736 137 E HN 0.735 9.057 8.360 -0.063 0.000 0.468 138 S N -3.572 112.096 115.700 -0.053 0.000 2.605 138 S HA 0.032 4.476 4.470 -0.043 0.000 0.217 138 S C -0.624 173.950 174.600 -0.043 0.000 0.958 138 S CA 1.259 59.434 58.200 -0.043 0.000 0.919 138 S CB -0.069 63.112 63.200 -0.030 0.000 0.780 138 S HN -0.195 8.057 8.310 -0.049 0.029 0.507 139 D N 1.181 121.547 120.400 -0.057 0.000 2.650 139 D HA 0.266 4.883 4.640 -0.038 0.000 0.265 139 D C -2.293 173.963 176.300 -0.075 0.000 1.339 139 D CA -0.680 53.289 54.000 -0.051 0.000 0.816 139 D CB 1.235 42.012 40.800 -0.038 0.000 1.091 139 D HN 0.158 8.275 8.370 -0.070 0.211 0.483 140 I N -1.703 118.809 120.570 -0.097 0.000 2.460 140 I HA 0.170 4.539 4.170 -0.143 -0.284 0.298 140 I C -0.924 175.135 176.117 -0.097 0.000 0.989 140 I CA -0.784 60.437 61.300 -0.131 0.000 1.173 140 I CB 1.925 39.811 38.000 -0.190 0.000 1.338 140 I HN -0.756 7.340 8.210 -0.087 0.063 0.456 141 L N 6.549 127.712 121.223 -0.100 0.000 2.362 141 L HA 0.452 4.762 4.340 -0.050 0.000 0.275 141 L C -2.059 174.762 176.870 -0.082 0.000 0.998 141 L CA -1.119 53.681 54.840 -0.067 0.000 0.820 141 L CB 4.404 46.442 42.059 -0.037 0.000 1.270 141 L HN 1.206 9.246 8.230 -0.126 0.114 0.415 142 S N 3.170 118.835 115.700 -0.058 0.000 2.578 142 S HA 0.487 5.029 4.470 -0.103 -0.134 0.301 142 S C -1.974 172.595 174.600 -0.051 0.000 1.091 142 S CA -1.662 56.495 58.200 -0.071 0.000 1.032 142 S CB 1.671 64.835 63.200 -0.059 0.000 1.064 142 S HN 0.273 8.560 8.310 -0.038 0.000 0.508 143 L N 2.609 123.772 121.223 -0.100 0.000 2.431 143 L HA 0.284 4.621 4.340 -0.005 0.000 0.266 143 L C -2.137 174.669 176.870 -0.108 0.000 0.978 143 L CA -1.102 53.688 54.840 -0.084 0.000 0.822 143 L CB 4.486 46.461 42.059 -0.140 0.000 1.310 143 L HN 0.693 8.732 8.230 -0.144 0.105 0.409 144 V N 3.546 123.435 119.914 -0.042 0.000 2.459 144 V HA 0.442 4.648 4.120 -0.096 -0.143 0.295 144 V C -1.028 175.050 176.094 -0.026 0.000 1.029 144 V CA -1.082 61.192 62.300 -0.043 0.000 0.874 144 V CB 1.938 33.774 31.823 0.021 0.000 0.985 144 V HN 1.199 9.272 8.190 0.010 0.123 0.438 145 I N 5.690 126.204 120.570 -0.094 0.000 2.377 145 I HA 0.580 4.929 4.170 -0.015 -0.188 0.293 145 I C -1.436 174.631 176.117 -0.084 0.000 0.987 145 I CA -1.161 60.096 61.300 -0.072 0.000 1.185 145 I CB 1.961 39.881 38.000 -0.134 0.000 1.341 145 I HN 0.852 8.855 8.210 -0.143 0.121 0.455 146 F N 6.870 126.794 119.950 -0.044 0.000 2.427 146 F HA 0.400 4.912 4.527 -0.025 0.000 0.348 146 F C -1.349 174.438 175.800 -0.021 0.000 1.125 146 F CA -1.249 56.736 58.000 -0.025 0.000 0.989 146 F CB 3.327 42.321 39.000 -0.010 0.000 1.165 146 F HN 1.169 9.452 8.300 0.182 0.126 0.442 147 I N 5.223 125.869 120.570 0.126 0.000 2.395 147 I HA -0.075 4.154 4.170 0.097 0.000 0.289 147 I C -0.884 175.338 176.117 0.175 0.000 1.023 147 I CA -0.342 61.024 61.300 0.110 0.000 1.350 147 I CB 0.539 38.560 38.000 0.035 0.000 1.409 147 I HN 0.310 8.515 8.210 -0.008 0.000 0.507 148 N N 7.084 125.886 118.700 0.170 0.000 2.405 148 N HA -0.108 4.721 4.740 0.149 0.000 0.260 148 N C 0.265 175.872 175.510 0.161 0.000 1.152 148 N CA 0.119 53.269 53.050 0.168 0.000 0.948 148 N CB 0.647 39.236 38.487 0.171 0.000 1.111 148 N HN -0.061 8.423 8.380 0.173 0.000 0.485 149 D N 6.278 126.753 120.400 0.124 0.000 2.178 149 D HA -0.289 4.396 4.640 0.075 0.000 0.201 149 D C 1.436 177.794 176.300 0.097 0.000 0.980 149 D CA 3.485 57.540 54.000 0.092 0.000 0.842 149 D CB 0.162 41.008 40.800 0.076 0.000 0.948 149 D HN 0.405 8.850 8.370 0.125 0.000 0.472 150 K N -1.458 119.011 120.400 0.114 0.000 2.026 150 K HA -0.281 4.092 4.320 0.089 0.000 0.208 150 K C 1.707 178.423 176.600 0.194 0.000 1.048 150 K CA 3.113 59.471 56.287 0.119 0.000 0.929 150 K CB -0.328 32.228 32.500 0.095 0.000 0.713 150 K HN 0.146 8.443 8.250 0.108 0.017 0.439 151 F N -1.528 118.439 119.950 0.029 0.000 2.134 151 F HA -0.305 4.242 4.527 0.032 0.000 0.299 151 F C 1.567 177.384 175.800 0.029 0.000 1.097 151 F CA 1.254 59.273 58.000 0.032 0.000 1.264 151 F CB -0.577 38.445 39.000 0.037 0.000 1.001 151 F HN -0.140 8.345 8.300 0.308 0.000 0.479 152 K N -1.347 119.057 120.400 0.007 0.000 2.097 152 K HA -0.459 3.691 4.320 -0.283 0.000 0.206 152 K C 2.509 179.076 176.600 -0.057 0.000 1.049 152 K CA 3.640 59.855 56.287 -0.121 0.000 0.933 152 K CB -0.355 32.110 32.500 -0.058 0.000 0.717 152 K HN -0.572 7.746 8.250 0.113 0.000 0.442 153 Q N -0.916 118.894 119.800 0.016 0.000 2.124 153 Q HA -0.305 4.040 4.340 0.007 0.000 0.202 153 Q C 2.270 178.287 176.000 0.028 0.000 0.977 153 Q CA 3.241 59.059 55.803 0.024 0.000 0.850 153 Q CB -0.141 28.623 28.738 0.043 0.000 0.901 153 Q HN -0.321 7.870 8.270 0.052 0.111 0.429 154 C N -0.573 118.767 119.300 0.066 0.000 2.446 154 C HA -0.362 4.139 4.460 0.068 0.000 0.277 154 C C 1.842 176.852 174.990 0.033 0.000 1.275 154 C CA 4.040 63.108 59.018 0.083 0.000 1.727 154 C CB -0.091 27.759 27.740 0.183 0.000 2.010 154 C HN -0.467 7.737 8.230 0.104 0.089 0.486 155 L N -1.085 120.113 121.223 -0.043 0.000 2.093 155 L HA -0.297 4.016 4.340 -0.045 0.000 0.208 155 L C 1.880 178.712 176.870 -0.063 0.000 1.085 155 L CA 3.068 57.850 54.840 -0.097 0.000 0.755 155 L CB -0.707 41.189 42.059 -0.272 0.000 0.904 155 L HN -0.199 7.983 8.230 -0.080 0.000 0.435 156 E N -1.127 119.038 120.200 -0.058 0.000 2.085 156 E HA -0.369 3.954 4.350 -0.045 0.000 0.194 156 E C 1.887 178.477 176.600 -0.018 0.000 0.994 156 E CA 2.609 58.986 56.400 -0.037 0.000 0.801 156 E CB 0.159 29.842 29.700 -0.029 0.000 0.743 156 E HN 0.137 8.350 8.360 -0.067 0.106 0.453 157 Q N -4.069 115.727 119.800 -0.005 0.000 2.269 157 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 157 Q C -0.997 175.007 176.000 0.007 0.000 0.946 157 Q CA 0.589 56.395 55.803 0.004 0.000 0.877 157 Q CB 1.113 29.858 28.738 0.013 0.000 0.963 157 Q HN -0.697 7.563 8.270 -0.003 0.008 0.472 158 N N -2.839 115.866 118.700 0.008 0.000 2.607 158 N HA -0.446 4.307 4.740 0.022 0.000 0.285 158 N C -1.163 174.359 175.510 0.020 0.000 1.151 158 N CA 0.581 53.639 53.050 0.014 0.000 0.749 158 N CB -1.822 36.668 38.487 0.004 0.000 0.923 158 N HN -0.137 8.054 8.380 0.005 0.192 0.552 159 K N 1.525 121.942 120.400 0.028 0.000 2.316 159 K HA 0.284 4.616 4.320 0.020 0.000 0.267 159 K C -0.435 176.182 176.600 0.029 0.000 1.025 159 K CA -1.300 55.003 56.287 0.026 0.000 0.896 159 K CB 1.136 33.651 32.500 0.026 0.000 1.124 159 K HN -0.115 8.156 8.250 0.035 0.000 0.451 160 V N 5.171 125.099 119.914 0.024 0.000 2.439 160 V HA 0.104 4.242 4.120 0.029 0.000 0.271 160 V C 0.277 176.384 176.094 0.022 0.000 1.040 160 V CA 0.209 62.524 62.300 0.024 0.000 1.002 160 V CB 0.559 32.394 31.823 0.020 0.000 1.000 160 V HN 0.246 8.448 8.190 0.020 0.000 0.477 161 D N 7.495 127.910 120.400 0.024 0.000 3.623 161 D HA -0.436 4.218 4.640 0.023 0.000 0.520 161 D C -0.260 176.051 176.300 0.018 0.000 0.559 161 D CA 2.062 56.075 54.000 0.021 0.000 1.194 161 D CB -0.614 40.196 40.800 0.018 0.000 0.265 161 D HN 0.215 8.602 8.370 0.029 0.000 0.226 162 R N -2.000 118.509 120.500 0.015 0.000 1.168 162 R HA -0.235 4.112 4.340 0.011 0.000 0.418 162 R C -1.344 174.963 176.300 0.012 0.000 1.353 162 R CA 0.193 56.301 56.100 0.013 0.000 1.272 162 R CB 0.080 30.387 30.300 0.013 0.000 3.598 162 R HN 0.157 8.436 8.270 0.014 0.000 0.493 163 I N -2.002 118.574 120.570 0.010 0.000 2.377 163 I HA 0.335 4.512 4.170 0.011 0.000 0.293 163 I C 0.063 176.185 176.117 0.009 0.000 0.987 163 I CA -1.632 59.674 61.300 0.010 0.000 1.185 163 I CB 0.647 38.653 38.000 0.008 0.000 1.341 163 I HN 0.109 8.325 8.210 0.010 0.000 0.455 164 R N 0.000 120.506 120.500 0.009 0.000 2.786 164 R HA 0.000 4.346 4.340 0.009 0.000 0.208 164 R CA 0.000 56.105 56.100 0.009 0.000 0.921 164 R CB 0.000 30.305 30.300 0.008 0.000 0.687 164 R HN 0.000 8.276 8.270 0.010 0.000 0.535