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 2gzp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANDTPFSAL WQRLLTRGWQ PVEASTVDDW IKRVGDGVIL LSSDPRRTPE DATA SEQUENCE VSDNPVMIAE LLREFPQFDW QVAVADLEQS EAIGDRFNVR RFPATLVFTD DATA SEQUENCE GKLRGALSGI HPWAELLTLM RSIVDTPAAQ ETVQ 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 A N 3.561 126.380 122.820 -0.003 0.000 6.507 2 A HA -0.160 4.157 4.320 -0.005 0.000 0.242 2 A C -1.672 175.911 177.584 -0.001 0.000 2.201 2 A CA -0.216 51.819 52.037 -0.004 0.000 0.699 2 A CB -0.334 18.663 19.000 -0.006 0.000 0.971 2 A HN 0.506 8.654 8.150 -0.003 0.000 0.369 3 N N -0.771 117.929 118.700 0.000 0.000 3.243 3 N HA 0.059 4.801 4.740 0.005 0.000 0.280 3 N C -0.803 174.711 175.510 0.007 0.000 1.545 3 N CA -0.814 52.238 53.050 0.004 0.000 0.854 3 N CB 0.282 38.771 38.487 0.004 0.000 1.612 3 N HN -0.181 8.198 8.380 -0.002 0.000 0.577 4 D N 0.243 120.650 120.400 0.012 0.000 2.087 4 D HA -0.098 4.553 4.640 0.019 0.000 0.210 4 D C -0.665 175.649 176.300 0.023 0.000 0.973 4 D CA 1.054 55.065 54.000 0.019 0.000 0.882 4 D CB 0.014 40.826 40.800 0.021 0.000 1.019 4 D HN 0.175 8.552 8.370 0.011 0.000 0.450 5 T N 0.234 114.803 114.554 0.025 0.000 2.260 5 T HA -0.131 4.236 4.350 0.029 0.000 0.543 5 T C -2.234 172.500 174.700 0.057 0.000 0.855 5 T CA -0.146 61.972 62.100 0.030 0.000 2.888 5 T CB -0.343 68.534 68.868 0.015 0.000 1.762 5 T HN -0.205 8.049 8.240 0.022 0.000 0.477 6 P HA 0.025 4.514 4.420 0.115 0.000 0.263 6 P C -1.143 176.287 177.300 0.216 0.000 1.345 6 P CA -0.165 63.005 63.100 0.116 0.000 1.119 6 P CB -0.637 31.113 31.700 0.084 0.000 1.363 7 F N 5.561 125.523 119.950 0.020 0.000 2.183 7 F HA -0.590 3.966 4.527 0.048 0.000 0.318 7 F C 0.014 175.837 175.800 0.038 0.000 0.129 7 F CA 2.312 60.333 58.000 0.036 0.000 0.912 7 F CB -0.477 38.540 39.000 0.028 0.000 4.135 7 F HN -0.398 8.039 8.300 0.229 0.000 0.137 8 S N -2.003 113.432 115.700 -0.441 0.000 4.157 8 S HA -0.437 3.829 4.470 -0.340 0.000 0.462 8 S C 0.925 175.379 174.600 -0.243 0.000 1.862 8 S CA 2.272 60.302 58.200 -0.283 0.000 4.246 8 S CB -1.073 62.095 63.200 -0.053 0.000 0.237 8 S HN 0.113 7.677 8.310 -1.244 0.000 0.454 9 A N 2.404 125.148 122.820 -0.126 0.000 1.969 9 A HA -0.154 4.131 4.320 -0.059 0.000 0.218 9 A C 1.109 178.636 177.584 -0.095 0.000 1.169 9 A CA 2.269 54.258 52.037 -0.079 0.000 0.635 9 A CB 0.048 19.020 19.000 -0.046 0.000 0.810 9 A HN -0.174 7.897 8.150 -0.087 0.027 0.445 10 L N -3.625 117.517 121.223 -0.135 0.000 2.191 10 L HA -0.322 3.952 4.340 -0.111 0.000 0.212 10 L C 1.257 178.022 176.870 -0.176 0.000 1.103 10 L CA 1.868 56.626 54.840 -0.137 0.000 0.769 10 L CB -0.491 41.508 42.059 -0.099 0.000 0.908 10 L HN -0.780 7.338 8.230 -0.147 0.024 0.438 11 W N -0.902 120.132 121.300 -0.444 0.000 2.363 11 W HA -0.470 3.975 4.660 -0.359 0.000 0.296 11 W C 1.338 177.729 176.519 -0.213 0.000 1.212 11 W CA 3.587 60.700 57.345 -0.386 0.000 1.260 11 W CB 0.086 29.248 29.460 -0.496 0.000 1.131 11 W HN -0.544 7.357 8.180 -0.232 0.139 0.530 12 Q N -2.594 117.194 119.800 -0.021 0.000 2.079 12 Q HA -0.383 3.943 4.340 -0.023 0.000 0.200 12 Q C 2.404 178.328 176.000 -0.127 0.000 0.974 12 Q CA 2.992 58.767 55.803 -0.046 0.000 0.840 12 Q CB -0.206 28.536 28.738 0.006 0.000 0.898 12 Q HN -0.723 7.543 8.270 0.017 0.014 0.430 13 R N -1.594 118.824 120.500 -0.137 0.000 2.115 13 R HA -0.190 4.089 4.340 -0.101 0.000 0.226 13 R C 2.021 178.203 176.300 -0.197 0.000 1.100 13 R CA 1.878 57.897 56.100 -0.134 0.000 0.980 13 R CB -0.161 30.074 30.300 -0.108 0.000 0.875 13 R HN -0.825 7.370 8.270 -0.126 0.000 0.445 14 L N -4.167 116.869 121.223 -0.312 0.000 2.156 14 L HA 0.012 4.132 4.340 -0.367 0.000 0.208 14 L C 2.162 178.808 176.870 -0.374 0.000 1.095 14 L CA 2.529 57.098 54.840 -0.451 0.000 0.770 14 L CB -0.733 40.868 42.059 -0.764 0.000 0.914 14 L HN -0.367 7.670 8.230 -0.321 0.000 0.439 15 L N -2.030 118.971 121.223 -0.369 0.000 2.191 15 L HA -0.214 4.157 4.340 -0.209 -0.156 0.212 15 L C 1.055 177.862 176.870 -0.104 0.000 1.103 15 L CA 2.030 56.723 54.840 -0.246 0.000 0.769 15 L CB -0.233 41.662 42.059 -0.274 0.000 0.908 15 L HN -0.423 7.534 8.230 -0.431 0.014 0.438 16 T N -3.553 110.939 114.554 -0.104 0.000 2.881 16 T HA -0.205 4.123 4.350 -0.036 0.000 0.270 16 T C 0.099 174.785 174.700 -0.023 0.000 1.068 16 T CA 2.456 64.525 62.100 -0.053 0.000 1.131 16 T CB 0.028 68.862 68.868 -0.056 0.000 0.871 16 T HN -0.709 7.278 8.240 -0.147 0.165 0.479 17 R N -0.258 120.230 120.500 -0.020 0.000 2.575 17 R HA 0.192 4.553 4.340 0.035 0.000 0.292 17 R C -0.099 176.264 176.300 0.105 0.000 1.246 17 R CA -0.361 55.756 56.100 0.028 0.000 0.973 17 R CB 0.245 30.553 30.300 0.013 0.000 1.187 17 R HN -0.553 7.531 8.270 -0.060 0.150 0.478 18 G N 3.822 112.697 108.800 0.125 0.000 2.358 18 G HA2 -0.307 3.716 3.960 0.105 0.000 0.224 18 G HA3 -0.307 3.788 3.960 0.225 0.000 0.224 18 G C -0.883 174.121 174.900 0.173 0.000 1.073 18 G CA 0.075 45.275 45.100 0.167 0.000 0.635 18 G HN 0.558 8.900 8.290 0.087 0.000 0.509 19 W N 1.612 122.832 121.300 -0.132 0.000 2.376 19 W HA 0.719 5.539 4.660 -0.176 -0.266 0.322 19 W C -0.745 175.656 176.519 -0.195 0.000 1.160 19 W CA -1.281 55.943 57.345 -0.203 0.000 1.218 19 W CB 1.222 30.487 29.460 -0.325 0.000 1.205 19 W HN -0.970 7.332 8.180 0.360 0.094 0.559 20 Q N 1.807 121.588 119.800 -0.031 0.000 2.281 20 Q HA 0.440 4.772 4.340 -0.013 0.000 0.263 20 Q C -2.648 173.311 176.000 -0.070 0.000 0.989 20 Q CA -2.795 52.990 55.803 -0.029 0.000 0.852 20 Q CB 3.986 32.748 28.738 0.039 0.000 1.337 20 Q HN 0.284 8.469 8.270 -0.143 0.000 0.418 21 P HA 0.717 5.532 4.420 0.136 -0.313 0.276 21 P C -1.015 176.270 177.300 -0.025 0.000 1.264 21 P CA -0.611 62.564 63.100 0.126 0.000 0.769 21 P CB 0.142 32.059 31.700 0.361 0.000 0.840 22 V N 3.765 123.592 119.914 -0.145 0.000 3.369 22 V HA 0.520 4.525 4.120 -0.190 0.000 0.301 22 V C -0.548 175.460 176.094 -0.143 0.000 1.184 22 V CA -2.834 59.323 62.300 -0.239 0.000 1.013 22 V CB 2.422 33.919 31.823 -0.543 0.000 1.230 22 V HN 0.587 8.584 8.190 -0.142 0.108 0.464 23 E N -0.165 119.946 120.200 -0.148 0.000 2.433 23 E HA 0.270 4.574 4.350 -0.076 0.000 0.264 23 E C -1.522 175.025 176.600 -0.088 0.000 0.960 23 E CA -1.041 55.306 56.400 -0.088 0.000 0.866 23 E CB 2.239 31.908 29.700 -0.052 0.000 1.615 23 E HN -0.040 8.200 8.360 -0.201 0.000 0.442 24 A N -1.195 121.587 122.820 -0.063 0.000 1.969 24 A HA 0.205 4.490 4.320 -0.058 0.000 0.205 24 A C 1.308 178.872 177.584 -0.033 0.000 1.364 24 A CA 1.785 53.787 52.037 -0.058 0.000 0.756 24 A CB 0.622 19.576 19.000 -0.076 0.000 0.988 24 A HN 0.259 8.376 8.150 -0.054 0.000 0.490 25 S N -2.608 113.076 115.700 -0.027 0.000 2.603 25 S HA -0.148 4.315 4.470 -0.010 0.000 0.229 25 S C 0.102 174.702 174.600 0.001 0.000 0.972 25 S CA 1.843 60.036 58.200 -0.012 0.000 0.935 25 S CB 0.076 63.268 63.200 -0.013 0.000 0.769 25 S HN 0.059 8.349 8.310 -0.033 0.000 0.536 26 T N -0.031 114.524 114.554 0.001 0.000 3.262 26 T HA 0.202 4.569 4.350 0.028 0.000 0.300 26 T C -0.123 174.601 174.700 0.040 0.000 0.959 26 T CA -0.927 61.187 62.100 0.023 0.000 0.936 26 T CB -0.156 68.728 68.868 0.026 0.000 1.169 26 T HN -0.564 7.572 8.240 -0.013 0.096 0.532 27 V N 3.727 123.648 119.914 0.011 0.000 2.453 27 V HA -0.357 3.758 4.120 -0.009 0.000 0.247 27 V C -0.133 175.990 176.094 0.048 0.000 1.048 27 V CA 2.993 65.291 62.300 -0.003 0.000 1.049 27 V CB 0.359 32.148 31.823 -0.056 0.000 0.672 27 V HN -0.523 7.561 8.190 -0.000 0.106 0.457 28 D N 0.965 121.392 120.400 0.046 0.000 2.116 28 D HA -0.397 4.270 4.640 0.045 0.000 0.193 28 D C 1.625 177.957 176.300 0.053 0.000 0.998 28 D CA 4.960 58.990 54.000 0.050 0.000 0.836 28 D CB -0.693 40.137 40.800 0.050 0.000 0.951 28 D HN 0.394 8.788 8.370 0.040 0.000 0.449 29 D N -1.448 118.989 120.400 0.062 0.000 2.178 29 D HA -0.188 4.465 4.640 0.022 0.000 0.202 29 D C 1.690 178.024 176.300 0.057 0.000 0.974 29 D CA 2.834 56.862 54.000 0.047 0.000 0.841 29 D CB -0.089 40.738 40.800 0.045 0.000 0.953 29 D HN 0.022 8.430 8.370 0.063 0.000 0.478 30 W N 0.651 121.902 121.300 -0.081 0.000 2.355 30 W HA -0.366 4.250 4.660 -0.074 0.000 0.309 30 W C 1.825 178.271 176.519 -0.123 0.000 1.206 30 W CA 4.395 61.681 57.345 -0.099 0.000 1.284 30 W CB 0.321 29.708 29.460 -0.122 0.000 1.145 30 W HN -0.776 7.451 8.180 0.235 0.095 0.502 31 I N -1.799 118.861 120.570 0.150 0.000 2.226 31 I HA -0.721 3.416 4.170 -0.056 0.000 0.245 31 I C 2.039 178.094 176.117 -0.103 0.000 1.100 31 I CA 4.370 65.658 61.300 -0.020 0.000 1.374 31 I CB -0.357 37.599 38.000 -0.072 0.000 1.057 31 I HN 0.286 8.630 8.210 0.223 0.000 0.413 32 K N -0.840 119.525 120.400 -0.058 0.000 2.097 32 K HA -0.335 3.965 4.320 -0.033 0.000 0.206 32 K C 2.242 178.775 176.600 -0.112 0.000 1.049 32 K CA 2.620 58.874 56.287 -0.055 0.000 0.933 32 K CB -0.348 32.139 32.500 -0.022 0.000 0.717 32 K HN -0.090 8.149 8.250 -0.017 0.000 0.442 33 R N -2.431 117.964 120.500 -0.175 0.000 2.066 33 R HA -0.192 4.065 4.340 -0.139 0.000 0.232 33 R C 1.889 178.028 176.300 -0.269 0.000 1.131 33 R CA 2.549 58.523 56.100 -0.210 0.000 0.955 33 R CB 0.074 30.223 30.300 -0.251 0.000 0.851 33 R HN -0.208 7.740 8.270 -0.175 0.217 0.432 34 V N -6.475 113.184 119.914 -0.425 0.000 2.575 34 V HA 0.093 4.024 4.120 -0.314 0.000 0.242 34 V C 1.242 177.192 176.094 -0.241 0.000 1.045 34 V CA 0.118 62.170 62.300 -0.414 0.000 1.065 34 V CB 0.625 32.010 31.823 -0.731 0.000 0.717 34 V HN -0.327 7.539 8.190 -0.539 0.000 0.467 35 G N 0.623 109.302 108.800 -0.202 0.000 2.168 35 G HA2 -0.346 3.674 3.960 -0.030 0.000 0.263 35 G HA3 -0.346 3.585 3.960 -0.050 0.000 0.263 35 G C -1.940 172.958 174.900 -0.002 0.000 0.977 35 G CA 0.906 45.967 45.100 -0.065 0.000 0.659 35 G HN 0.081 8.108 8.290 -0.274 0.098 0.533 36 D N -0.503 119.873 120.400 -0.040 0.000 2.333 36 D HA 0.323 5.161 4.640 0.132 -0.119 0.225 36 D C -1.477 174.846 176.300 0.039 0.000 1.345 36 D CA -0.517 53.509 54.000 0.043 0.000 0.971 36 D CB 1.885 42.702 40.800 0.027 0.000 1.451 36 D HN -0.676 7.532 8.370 -0.160 0.066 0.561 37 G N 3.131 112.037 108.800 0.175 0.000 2.317 37 G HA2 0.460 4.589 3.960 0.130 0.000 0.293 37 G HA3 0.460 4.604 3.960 0.273 -0.020 0.293 37 G C -3.335 171.711 174.900 0.243 0.000 1.287 37 G CA 0.784 46.007 45.100 0.204 0.000 0.850 37 G HN -0.021 8.419 8.290 0.250 0.000 0.515 38 V N -5.660 114.288 119.914 0.057 0.000 2.925 38 V HA 0.942 5.371 4.120 0.325 -0.114 0.311 38 V C -2.321 173.703 176.094 -0.116 0.000 1.104 38 V CA -2.753 59.546 62.300 -0.002 0.000 0.954 38 V CB 3.804 35.396 31.823 -0.384 0.000 1.022 38 V HN 0.805 8.991 8.190 -0.007 0.000 0.427 39 I N 3.000 123.580 120.570 0.017 0.000 2.339 39 I HA 0.540 4.709 4.170 -0.359 -0.214 0.290 39 I C -1.497 174.554 176.117 -0.110 0.000 0.994 39 I CA -1.792 59.420 61.300 -0.146 0.000 1.191 39 I CB 2.008 39.964 38.000 -0.075 0.000 1.343 39 I HN 0.050 8.455 8.210 0.325 0.000 0.458 40 L N 7.833 128.926 121.223 -0.216 0.000 2.257 40 L HA 0.333 4.584 4.340 -0.148 0.000 0.290 40 L C -1.966 174.845 176.870 -0.098 0.000 1.044 40 L CA -1.088 53.643 54.840 -0.181 0.000 0.810 40 L CB 1.909 43.792 42.059 -0.293 0.000 1.193 40 L HN 1.109 9.039 8.230 -0.303 0.119 0.425 41 L N 7.448 128.641 121.223 -0.051 0.000 2.349 41 L HA 0.079 4.402 4.340 -0.029 0.000 0.275 41 L C -0.745 176.110 176.870 -0.024 0.000 1.115 41 L CA 0.052 54.873 54.840 -0.031 0.000 0.820 41 L CB 0.470 42.511 42.059 -0.030 0.000 1.135 41 L HN 0.143 8.342 8.230 -0.051 0.000 0.445 42 S N 1.797 117.488 115.700 -0.015 0.000 2.563 42 S HA -0.112 4.373 4.470 0.026 0.000 0.284 42 S C 0.157 174.754 174.600 -0.006 0.000 1.331 42 S CA 1.031 59.232 58.200 0.001 0.000 1.047 42 S CB 0.361 63.556 63.200 -0.008 0.000 0.859 42 S HN 0.147 8.443 8.310 -0.023 0.000 0.514 43 S N 4.610 120.314 115.700 0.007 0.000 2.611 43 S HA -0.209 4.277 4.470 0.027 0.000 0.317 43 S C -0.585 174.019 174.600 0.006 0.000 1.208 43 S CA 1.122 59.331 58.200 0.015 0.000 1.217 43 S CB -0.037 63.173 63.200 0.017 0.000 1.085 43 S HN 0.363 8.681 8.310 0.013 0.000 0.529 44 D N 7.176 127.582 120.400 0.010 0.000 2.378 44 D HA 0.014 4.652 4.640 -0.004 0.000 0.238 44 D C -1.782 174.536 176.300 0.029 0.000 1.180 44 D CA -0.451 53.556 54.000 0.012 0.000 0.895 44 D CB 0.630 41.437 40.800 0.012 0.000 1.192 44 D HN -0.598 7.777 8.370 0.008 0.000 0.438 45 P HA -0.102 4.326 4.420 0.012 0.000 0.250 45 P C -0.764 176.559 177.300 0.038 0.000 1.161 45 P CA 0.795 63.908 63.100 0.021 0.000 0.863 45 P CB -0.119 31.589 31.700 0.014 0.000 0.827 46 R N 4.200 124.722 120.500 0.036 0.000 2.334 46 R HA 0.004 4.380 4.340 0.059 0.000 0.216 46 R C -0.219 176.095 176.300 0.024 0.000 0.905 46 R CA -0.535 55.591 56.100 0.043 0.000 1.064 46 R CB 0.056 30.384 30.300 0.048 0.000 1.046 46 R HN 0.099 8.384 8.270 0.026 0.000 0.508 47 R N -2.330 118.180 120.500 0.016 0.000 3.936 47 R HA -0.263 4.081 4.340 0.006 0.000 0.451 47 R C -1.409 174.894 176.300 0.006 0.000 0.241 47 R CA 1.554 57.659 56.100 0.008 0.000 1.423 47 R CB -1.043 29.261 30.300 0.007 0.000 1.085 47 R HN 0.077 8.272 8.270 0.017 0.085 0.524 48 T N -0.847 113.708 114.554 0.002 0.000 1.884 48 T HA -0.225 4.125 4.350 0.000 0.000 0.603 48 T C -2.351 172.349 174.700 -0.001 0.000 0.914 48 T CA 0.073 62.173 62.100 0.001 0.000 3.205 48 T CB -0.510 68.360 68.868 0.003 0.000 1.886 48 T HN 0.109 8.350 8.240 0.002 0.000 0.439 49 P HA -0.014 4.403 4.420 -0.006 0.000 0.268 49 P C -0.750 176.547 177.300 -0.005 0.000 1.204 49 P CA -0.110 62.987 63.100 -0.005 0.000 0.768 49 P CB 0.669 32.367 31.700 -0.004 0.000 0.842 50 E N -0.602 119.593 120.200 -0.009 0.000 6.574 50 E HA -0.384 3.957 4.350 -0.015 0.000 0.171 50 E C -1.297 175.298 176.600 -0.009 0.000 1.464 50 E CA 0.804 57.198 56.400 -0.011 0.000 2.498 50 E CB -0.616 29.080 29.700 -0.007 0.000 1.837 50 E HN 0.058 8.411 8.360 -0.011 0.000 0.466 51 V N -0.498 119.411 119.914 -0.008 0.000 5.775 51 V HA -0.299 3.820 4.120 -0.002 0.000 0.276 51 V C -1.017 175.073 176.094 -0.008 0.000 0.650 51 V CA 0.060 62.358 62.300 -0.004 0.000 0.954 51 V CB -0.502 31.322 31.823 0.002 0.000 1.077 51 V HN -0.057 8.128 8.190 -0.009 0.000 0.455 52 S N 4.060 119.748 115.700 -0.020 0.000 2.488 52 S HA -0.041 4.411 4.470 -0.031 0.000 0.278 52 S C -0.283 174.310 174.600 -0.011 0.000 1.259 52 S CA 0.347 58.528 58.200 -0.033 0.000 1.061 52 S CB 0.263 63.417 63.200 -0.078 0.000 0.910 52 S HN -0.172 8.125 8.310 -0.022 0.000 0.491 53 D N 4.073 124.476 120.400 0.005 0.000 2.450 53 D HA -0.053 4.608 4.640 0.035 0.000 0.247 53 D C -0.860 175.466 176.300 0.044 0.000 1.162 53 D CA 0.764 54.783 54.000 0.032 0.000 0.879 53 D CB 0.860 41.687 40.800 0.045 0.000 1.163 53 D HN 0.163 8.534 8.370 0.001 0.000 0.472 54 N N 3.541 122.278 118.700 0.062 0.000 2.442 54 N HA 0.180 4.965 4.740 0.075 0.000 0.265 54 N C -0.736 174.854 175.510 0.133 0.000 1.138 54 N CA -0.941 52.160 53.050 0.086 0.000 0.956 54 N CB 0.604 39.139 38.487 0.080 0.000 1.067 54 N HN 0.209 8.625 8.380 0.061 0.000 0.474 55 P HA 0.169 4.735 4.420 0.242 0.000 0.253 55 P C 0.109 177.620 177.300 0.352 0.000 1.281 55 P CA 0.404 63.688 63.100 0.305 0.000 0.792 55 P CB 0.085 32.072 31.700 0.478 0.000 1.193 56 V N -0.558 119.474 119.914 0.198 0.000 2.626 56 V HA -0.484 3.687 4.120 0.085 0.000 0.252 56 V C 1.509 177.722 176.094 0.198 0.000 1.067 56 V CA 3.199 65.583 62.300 0.140 0.000 1.081 56 V CB -0.305 31.559 31.823 0.068 0.000 0.686 56 V HN -0.099 8.069 8.190 0.156 0.116 0.468 57 M N -0.538 119.181 119.600 0.199 0.000 2.149 57 M HA -0.431 4.177 4.480 0.213 0.000 0.261 57 M C 1.964 178.389 176.300 0.209 0.000 1.064 57 M CA 3.953 59.376 55.300 0.206 0.000 1.102 57 M CB -0.327 32.387 32.600 0.190 0.000 1.369 57 M HN -0.754 7.621 8.290 0.183 0.025 0.408 58 I N -1.073 119.627 120.570 0.217 0.000 2.252 58 I HA -0.463 3.735 4.170 0.047 0.000 0.245 58 I C 1.304 177.553 176.117 0.220 0.000 1.102 58 I CA 3.921 65.302 61.300 0.136 0.000 1.385 58 I CB -0.657 37.352 38.000 0.015 0.000 1.064 58 I HN -0.592 7.661 8.210 0.255 0.111 0.414 59 A N -1.352 121.730 122.820 0.436 0.000 1.930 59 A HA -0.305 4.335 4.320 0.532 0.000 0.217 59 A C 2.360 180.097 177.584 0.255 0.000 1.175 59 A CA 3.074 55.369 52.037 0.430 0.000 0.627 59 A CB -1.039 18.140 19.000 0.300 0.000 0.815 59 A HN -0.567 7.820 8.150 0.525 0.078 0.443 60 E N -0.110 120.228 120.200 0.230 0.000 2.031 60 E HA -0.262 4.205 4.350 0.194 0.000 0.193 60 E C 2.227 178.994 176.600 0.278 0.000 0.994 60 E CA 2.474 59.011 56.400 0.228 0.000 0.800 60 E CB -0.194 29.647 29.700 0.234 0.000 0.752 60 E HN -0.157 8.147 8.360 0.234 0.196 0.447 61 L N -0.771 120.621 121.223 0.282 0.000 2.043 61 L HA -0.336 4.242 4.340 0.397 0.000 0.212 61 L C 2.524 179.626 176.870 0.386 0.000 1.075 61 L CA 2.905 57.936 54.840 0.317 0.000 0.752 61 L CB -0.902 41.259 42.059 0.171 0.000 0.891 61 L HN 0.149 8.421 8.230 0.248 0.107 0.432 62 L N -3.189 118.198 121.223 0.274 0.000 2.021 62 L HA -0.361 4.200 4.340 0.368 0.000 0.215 62 L C 2.287 179.368 176.870 0.352 0.000 1.074 62 L CA 3.310 58.323 54.840 0.289 0.000 0.760 62 L CB -0.222 41.931 42.059 0.157 0.000 0.889 62 L HN 0.145 8.489 8.230 0.203 0.007 0.433 63 R N -4.369 116.299 120.500 0.281 0.000 2.161 63 R HA -0.132 4.344 4.340 0.227 0.000 0.213 63 R C 1.203 177.655 176.300 0.254 0.000 1.055 63 R CA 2.311 58.553 56.100 0.237 0.000 0.996 63 R CB 0.120 30.525 30.300 0.176 0.000 0.901 63 R HN -0.759 7.666 8.270 0.259 0.000 0.456 64 E N -2.412 117.970 120.200 0.305 0.000 2.502 64 E HA -0.101 4.377 4.350 0.213 0.000 0.194 64 E C 0.110 176.886 176.600 0.292 0.000 1.062 64 E CA 0.053 56.626 56.400 0.288 0.000 0.867 64 E CB 0.165 30.078 29.700 0.354 0.000 0.888 64 E HN -0.600 7.862 8.360 0.332 0.097 0.510 65 F N 0.810 120.889 119.950 0.215 0.000 2.350 65 F HA 0.154 4.779 4.527 0.162 0.000 0.365 65 F C -1.942 173.928 175.800 0.117 0.000 1.122 65 F CA -2.703 55.403 58.000 0.176 0.000 1.139 65 F CB 1.579 40.715 39.000 0.227 0.000 1.220 65 F HN -0.857 7.657 8.300 0.499 0.085 0.499 66 P HA 0.032 4.518 4.420 0.111 0.000 0.261 66 P C -0.430 176.913 177.300 0.072 0.000 1.268 66 P CA -0.058 63.083 63.100 0.068 0.000 0.833 66 P CB 0.194 31.896 31.700 0.002 0.000 1.231 67 Q N -0.031 119.835 119.800 0.110 0.000 1.946 67 Q HA -0.198 4.133 4.340 -0.015 0.000 0.199 67 Q C -0.813 175.313 176.000 0.211 0.000 0.979 67 Q CA 2.000 57.856 55.803 0.087 0.000 0.834 67 Q CB 0.627 29.376 28.738 0.018 0.000 0.899 67 Q HN -0.029 8.245 8.270 0.124 0.070 0.431 68 F N -6.049 113.872 119.950 -0.049 0.000 2.629 68 F HA 0.341 4.838 4.527 -0.050 0.000 0.316 68 F C -1.846 173.881 175.800 -0.122 0.000 1.081 68 F CA -4.551 53.381 58.000 -0.113 0.000 0.954 68 F CB 0.962 39.858 39.000 -0.174 0.000 1.337 68 F HN -0.798 8.047 8.300 0.907 0.000 0.474 69 D N 1.912 122.309 120.400 -0.005 0.000 2.518 69 D HA 0.104 4.776 4.640 0.054 0.000 0.230 69 D C -1.045 175.235 176.300 -0.034 0.000 1.138 69 D CA -1.202 52.797 54.000 -0.000 0.000 0.964 69 D CB -0.183 40.651 40.800 0.057 0.000 1.011 69 D HN 0.020 8.440 8.370 0.084 0.000 0.517 70 W N 1.934 122.970 121.300 -0.440 0.000 2.213 70 W HA 0.511 5.137 4.660 -0.352 -0.177 0.356 70 W C -1.047 175.340 176.519 -0.219 0.000 1.273 70 W CA -3.458 53.625 57.345 -0.437 0.000 1.391 70 W CB 0.762 29.783 29.460 -0.731 0.000 1.187 70 W HN -0.732 7.374 8.180 -0.123 0.000 0.649 71 Q N -1.668 118.150 119.800 0.031 0.000 2.342 71 Q HA 0.218 4.547 4.340 -0.018 0.000 0.267 71 Q C -1.174 174.756 176.000 -0.117 0.000 1.038 71 Q CA -0.950 54.856 55.803 0.005 0.000 0.832 71 Q CB 3.277 32.088 28.738 0.122 0.000 1.323 71 Q HN -0.242 8.071 8.270 0.072 0.000 0.448 72 V N 3.525 123.288 119.914 -0.251 0.000 2.304 72 V HA 0.143 3.945 4.120 -0.530 0.000 0.269 72 V C -1.761 174.035 176.094 -0.498 0.000 1.036 72 V CA -1.085 60.906 62.300 -0.516 0.000 0.840 72 V CB -0.699 30.626 31.823 -0.829 0.000 1.036 72 V HN 0.018 8.104 8.190 -0.173 0.000 0.466 73 A N 9.154 131.677 122.820 -0.495 0.000 2.274 73 A HA 0.700 4.909 4.320 -0.465 -0.168 0.309 73 A C -1.843 175.435 177.584 -0.510 0.000 1.226 73 A CA -1.901 49.774 52.037 -0.604 0.000 0.853 73 A CB 1.887 20.163 19.000 -1.206 0.000 1.146 73 A HN 0.924 8.803 8.150 -0.452 0.000 0.518 74 V N 0.111 119.805 119.914 -0.367 0.000 2.715 74 V HA 0.810 4.912 4.120 -0.261 -0.138 0.310 74 V C -1.663 174.408 176.094 -0.038 0.000 1.054 74 V CA -3.203 58.971 62.300 -0.210 0.000 0.928 74 V CB 3.542 35.277 31.823 -0.146 0.000 1.007 74 V HN 0.657 8.550 8.190 -0.303 0.115 0.437 75 A N 2.846 125.663 122.820 -0.004 0.000 2.301 75 A HA 0.508 4.831 4.320 0.005 0.000 0.312 75 A C -0.007 177.636 177.584 0.099 0.000 1.182 75 A CA -2.063 49.986 52.037 0.021 0.000 0.826 75 A CB 1.683 20.666 19.000 -0.028 0.000 1.134 75 A HN 0.171 8.302 8.150 -0.032 0.000 0.501 76 D N 3.650 124.091 120.400 0.068 0.000 2.088 76 D HA -0.208 4.421 4.640 -0.018 0.000 0.196 76 D C 0.233 176.508 176.300 -0.041 0.000 0.983 76 D CA 3.375 57.369 54.000 -0.010 0.000 0.846 76 D CB 0.313 41.074 40.800 -0.065 0.000 0.992 76 D HN 0.610 9.007 8.370 0.045 0.000 0.448 77 L N -7.479 113.718 121.223 -0.045 0.000 2.024 77 L HA 0.284 4.602 4.340 -0.036 0.000 0.137 77 L C 1.114 177.958 176.870 -0.043 0.000 1.357 77 L CA 1.078 55.891 54.840 -0.046 0.000 1.059 77 L CB -0.676 41.345 42.059 -0.062 0.000 2.165 77 L HN -0.577 7.628 8.230 -0.043 0.000 0.478 78 E N 1.627 121.799 120.200 -0.046 0.000 2.150 78 E HA -0.349 3.975 4.350 -0.045 0.000 0.193 78 E C 1.789 178.360 176.600 -0.050 0.000 0.985 78 E CA 2.874 59.247 56.400 -0.045 0.000 0.814 78 E CB -0.455 29.220 29.700 -0.042 0.000 0.752 78 E HN 0.338 8.669 8.360 -0.049 0.000 0.466 79 Q N -1.478 118.294 119.800 -0.048 0.000 2.197 79 Q HA -0.294 4.011 4.340 -0.058 0.000 0.207 79 Q C 2.335 178.294 176.000 -0.069 0.000 0.984 79 Q CA 2.342 58.112 55.803 -0.055 0.000 0.869 79 Q CB -1.236 27.473 28.738 -0.048 0.000 0.906 79 Q HN 0.186 8.405 8.270 -0.043 0.025 0.426 80 S N -0.231 115.433 115.700 -0.061 0.000 2.370 80 S HA -0.415 4.015 4.470 -0.067 0.000 0.226 80 S C 1.443 175.985 174.600 -0.097 0.000 1.033 80 S CA 3.434 61.593 58.200 -0.069 0.000 1.011 80 S CB -0.365 62.804 63.200 -0.053 0.000 0.852 80 S HN -0.458 7.786 8.310 -0.050 0.036 0.457 81 E N 1.712 121.859 120.200 -0.087 0.000 2.051 81 E HA -0.339 3.951 4.350 -0.099 0.000 0.192 81 E C 1.847 178.370 176.600 -0.129 0.000 0.991 81 E CA 3.044 59.387 56.400 -0.097 0.000 0.799 81 E CB -0.131 29.526 29.700 -0.072 0.000 0.748 81 E HN -0.533 7.770 8.360 -0.072 0.014 0.449 82 A N -0.710 122.038 122.820 -0.120 0.000 1.898 82 A HA -0.213 4.030 4.320 -0.128 0.000 0.216 82 A C 2.433 179.889 177.584 -0.212 0.000 1.181 82 A CA 2.994 54.950 52.037 -0.135 0.000 0.620 82 A CB -0.664 18.277 19.000 -0.098 0.000 0.819 82 A HN -0.619 7.473 8.150 -0.098 0.000 0.442 83 I N -1.941 118.499 120.570 -0.216 0.000 2.202 83 I HA -0.588 3.402 4.170 -0.301 0.000 0.242 83 I C 2.065 177.762 176.117 -0.699 0.000 1.091 83 I CA 4.055 65.166 61.300 -0.315 0.000 1.368 83 I CB -0.125 37.801 38.000 -0.124 0.000 1.058 83 I HN 0.099 8.215 8.210 -0.156 0.000 0.410 84 G N -1.992 106.546 108.800 -0.438 0.000 2.422 84 G HA2 -0.374 3.306 3.960 -0.466 0.000 0.218 84 G HA3 -0.374 3.446 3.960 -0.234 0.000 0.218 84 G C 0.513 175.135 174.900 -0.463 0.000 1.140 84 G CA 1.972 46.812 45.100 -0.432 0.000 0.775 84 G HN 0.368 8.385 8.290 -0.263 0.115 0.545 85 D N 2.223 122.409 120.400 -0.357 0.000 2.149 85 D HA -0.202 4.330 4.640 -0.181 0.000 0.201 85 D C 2.715 178.842 176.300 -0.289 0.000 0.972 85 D CA 3.133 56.986 54.000 -0.246 0.000 0.835 85 D CB 0.200 40.901 40.800 -0.165 0.000 0.966 85 D HN -0.131 8.033 8.370 -0.314 0.018 0.476 86 R N 0.105 120.349 120.500 -0.426 0.000 2.119 86 R HA -0.262 3.977 4.340 -0.168 0.000 0.246 86 R C 1.165 177.349 176.300 -0.194 0.000 1.146 86 R CA 2.794 58.701 56.100 -0.322 0.000 0.962 86 R CB 0.175 30.263 30.300 -0.354 0.000 0.863 86 R HN -0.327 7.565 8.270 -0.489 0.084 0.442 87 F N -9.002 110.954 119.950 0.009 0.000 2.724 87 F HA 0.214 4.749 4.527 0.013 0.000 0.310 87 F C -1.348 174.444 175.800 -0.013 0.000 1.107 87 F CA -2.501 55.504 58.000 0.008 0.000 1.218 87 F CB -0.562 38.453 39.000 0.025 0.000 1.042 87 F HN -0.870 6.689 8.300 -1.213 0.012 0.540 88 N N 1.050 119.763 118.700 0.021 0.000 2.610 88 N HA -0.347 4.404 4.740 -0.040 -0.035 0.271 88 N C -1.441 174.123 175.510 0.090 0.000 1.146 88 N CA 0.954 54.021 53.050 0.028 0.000 0.711 88 N CB -1.619 36.894 38.487 0.043 0.000 0.883 88 N HN -0.316 7.768 8.380 -0.155 0.203 0.548 89 V N -3.650 116.297 119.914 0.054 0.000 3.359 89 V HA 0.021 4.141 4.120 -0.000 0.000 0.270 89 V C -1.083 174.922 176.094 -0.148 0.000 1.583 89 V CA -0.648 61.660 62.300 0.014 0.000 1.019 89 V CB 1.760 33.687 31.823 0.173 0.000 0.831 89 V HN 0.462 8.510 8.190 -0.045 0.115 0.426 90 R N 1.570 121.994 120.500 -0.126 0.000 2.446 90 R HA -0.237 3.994 4.340 -0.182 0.000 0.314 90 R C -0.689 175.548 176.300 -0.105 0.000 1.003 90 R CA 1.790 57.804 56.100 -0.143 0.000 1.018 90 R CB -0.139 30.089 30.300 -0.121 0.000 0.945 90 R HN -0.844 7.273 8.270 -0.115 0.085 0.419 91 R N 4.349 124.776 120.500 -0.122 0.000 2.096 91 R HA 0.015 4.381 4.340 0.044 0.000 0.046 91 R C -2.333 174.063 176.300 0.160 0.000 0.822 91 R CA 0.390 56.512 56.100 0.036 0.000 3.157 91 R CB 1.981 32.364 30.300 0.138 0.000 1.108 91 R HN 0.042 8.192 8.270 -0.200 0.000 0.542 92 F N -4.257 115.701 119.950 0.013 0.000 2.654 92 F HA 0.535 5.067 4.527 0.007 0.000 0.308 92 F C -2.928 172.881 175.800 0.015 0.000 1.108 92 F CA -3.085 54.922 58.000 0.012 0.000 0.957 92 F CB 0.566 39.574 39.000 0.013 0.000 1.309 92 F HN -0.866 7.114 8.300 -0.533 0.000 0.446 93 P HA -0.109 4.301 4.420 -0.016 0.000 0.260 93 P C -2.025 175.323 177.300 0.081 0.000 1.207 93 P CA 0.071 63.206 63.100 0.058 0.000 0.780 93 P CB -0.121 31.632 31.700 0.087 0.000 0.789 94 A N 2.110 124.899 122.820 -0.053 0.000 2.566 94 A HA 0.342 4.772 4.320 0.066 -0.070 0.292 94 A C -1.983 175.565 177.584 -0.060 0.000 1.112 94 A CA -1.149 50.868 52.037 -0.033 0.000 0.707 94 A CB 3.613 22.522 19.000 -0.152 0.000 1.302 94 A HN -0.294 7.799 8.150 -0.096 0.000 0.409 95 T N 1.738 116.253 114.554 -0.065 0.000 2.786 95 T HA 0.523 4.953 4.350 -0.101 -0.141 0.283 95 T C -1.066 173.557 174.700 -0.129 0.000 0.992 95 T CA -0.722 61.311 62.100 -0.111 0.000 0.954 95 T CB 1.383 70.148 68.868 -0.171 0.000 0.934 95 T HN 0.366 8.585 8.240 -0.035 0.000 0.440 96 L N 6.844 127.991 121.223 -0.127 0.000 2.305 96 L HA 0.222 4.373 4.340 -0.315 0.000 0.281 96 L C -1.162 175.528 176.870 -0.300 0.000 1.085 96 L CA -0.657 54.008 54.840 -0.292 0.000 0.813 96 L CB 0.316 42.108 42.059 -0.445 0.000 1.157 96 L HN 0.865 9.063 8.230 -0.053 0.000 0.436 97 V N 3.881 123.567 119.914 -0.380 0.000 2.348 97 V HA 0.020 4.130 4.120 -0.016 0.000 0.270 97 V C -1.508 174.402 176.094 -0.306 0.000 1.037 97 V CA -0.045 62.157 62.300 -0.163 0.000 0.872 97 V CB 0.271 32.102 31.823 0.013 0.000 1.002 97 V HN 0.952 8.782 8.190 -0.410 0.114 0.464 98 F N 8.355 128.334 119.950 0.049 0.000 2.308 98 F HA 0.526 5.231 4.527 0.022 -0.165 0.370 98 F C -0.783 175.088 175.800 0.118 0.000 1.100 98 F CA -1.832 56.204 58.000 0.060 0.000 1.108 98 F CB 0.737 39.779 39.000 0.071 0.000 1.293 98 F HN 0.482 9.004 8.300 0.370 0.000 0.478 99 T N -0.429 114.256 114.554 0.217 0.000 2.823 99 T HA 0.341 4.851 4.350 0.268 0.000 0.279 99 T C 0.699 175.485 174.700 0.144 0.000 0.998 99 T CA -1.321 60.907 62.100 0.213 0.000 0.994 99 T CB 1.979 70.964 68.868 0.194 0.000 0.960 99 T HN 0.443 8.757 8.240 0.123 0.000 0.448 100 D N 5.250 125.728 120.400 0.129 0.000 3.077 100 D HA -0.345 4.337 4.640 0.070 0.000 0.212 100 D C 0.078 176.424 176.300 0.077 0.000 1.125 100 D CA 1.353 55.402 54.000 0.082 0.000 0.970 100 D CB -0.397 40.438 40.800 0.058 0.000 1.110 100 D HN 0.594 9.058 8.370 0.155 0.000 0.419 101 G N -5.138 103.725 108.800 0.105 0.000 2.157 101 G HA2 -0.470 3.547 3.960 0.096 0.000 0.248 101 G HA3 -0.470 3.525 3.960 0.059 0.000 0.248 101 G C -1.104 173.889 174.900 0.154 0.000 0.979 101 G CA 0.151 45.311 45.100 0.101 0.000 0.650 101 G HN -0.179 8.139 8.290 0.134 0.053 0.529 102 K N -0.278 120.220 120.400 0.163 0.000 2.318 102 K HA 0.273 4.705 4.320 0.187 0.000 0.249 102 K C -1.840 174.831 176.600 0.119 0.000 0.942 102 K CA -1.811 54.566 56.287 0.151 0.000 0.808 102 K CB 2.928 35.472 32.500 0.074 0.000 1.189 102 K HN -0.281 7.861 8.250 0.142 0.194 0.428 103 L N 3.692 124.937 121.223 0.036 0.000 2.361 103 L HA -0.036 4.079 4.340 -0.640 -0.159 0.278 103 L C 0.220 176.948 176.870 -0.237 0.000 1.113 103 L CA 0.793 55.419 54.840 -0.356 0.000 0.849 103 L CB 0.194 41.941 42.059 -0.520 0.000 1.155 103 L HN 0.454 8.754 8.230 0.116 0.000 0.452 104 R N 6.008 126.360 120.500 -0.246 0.000 2.243 104 R HA 0.372 4.646 4.340 -0.110 0.000 0.193 104 R C -0.243 175.968 176.300 -0.149 0.000 0.933 104 R CA -0.302 55.715 56.100 -0.139 0.000 1.105 104 R CB 2.052 32.311 30.300 -0.067 0.000 1.169 104 R HN 0.438 8.513 8.270 -0.325 0.000 0.599 105 G N -2.841 105.845 108.800 -0.190 0.000 2.749 105 G HA2 0.318 4.201 3.960 -0.129 0.000 0.300 105 G HA3 0.318 4.228 3.960 -0.083 0.000 0.300 105 G C -2.907 171.877 174.900 -0.194 0.000 1.352 105 G CA 0.098 45.111 45.100 -0.145 0.000 0.789 105 G HN -0.795 7.350 8.290 -0.242 0.000 0.509 106 A N -1.378 121.375 122.820 -0.112 0.000 2.574 106 A HA 0.610 4.957 4.320 -0.149 -0.117 0.297 106 A C -1.990 175.581 177.584 -0.022 0.000 1.062 106 A CA -0.471 51.502 52.037 -0.105 0.000 0.686 106 A CB 3.493 22.421 19.000 -0.120 0.000 1.285 106 A HN 0.115 8.228 8.150 -0.063 0.000 0.403 107 L N 0.834 122.045 121.223 -0.021 0.000 2.264 107 L HA 0.428 4.788 4.340 0.034 0.000 0.289 107 L C -0.085 176.831 176.870 0.077 0.000 1.044 107 L CA -1.226 53.625 54.840 0.018 0.000 0.807 107 L CB 1.931 43.979 42.059 -0.019 0.000 1.192 107 L HN 0.765 8.854 8.230 -0.061 0.104 0.425 108 S N 7.681 123.466 115.700 0.141 0.000 2.441 108 S HA 0.064 4.788 4.470 0.424 0.000 0.224 108 S C 1.160 175.875 174.600 0.191 0.000 1.043 108 S CA 0.606 58.977 58.200 0.285 0.000 0.948 108 S CB 0.669 64.037 63.200 0.280 0.000 0.810 108 S HN 0.403 8.964 8.310 0.107 -0.188 0.504 109 G N 2.225 111.091 108.800 0.110 0.000 2.204 109 G HA2 -0.264 3.751 3.960 0.091 0.000 0.244 109 G HA3 -0.264 3.755 3.960 0.099 0.000 0.244 109 G C -0.137 174.804 174.900 0.067 0.000 1.062 109 G CA 0.678 45.834 45.100 0.093 0.000 0.798 109 G HN 0.196 9.110 8.290 0.095 -0.567 0.496 110 I N -1.169 119.429 120.570 0.048 0.000 2.731 110 I HA -0.005 4.148 4.170 -0.028 0.000 0.260 110 I C 0.243 176.391 176.117 0.052 0.000 1.138 110 I CA 0.642 61.944 61.300 0.003 0.000 1.461 110 I CB 1.485 39.451 38.000 -0.058 0.000 1.128 110 I HN -0.037 8.667 8.210 0.064 -0.455 0.438 111 H N 0.637 119.722 119.070 0.025 0.000 2.718 111 H HA 0.393 4.976 4.556 0.044 0.000 0.295 111 H C -2.183 173.200 175.328 0.091 0.000 1.051 111 H CA -3.438 52.639 56.048 0.049 0.000 1.260 111 H CB 1.373 31.161 29.762 0.044 0.000 1.403 111 H HN 0.043 8.866 8.280 0.181 -0.434 0.488 112 P HA -0.193 4.373 4.420 0.242 0.000 0.251 112 P C 0.059 177.610 177.300 0.419 0.000 1.154 112 P CA 1.274 64.547 63.100 0.288 0.000 0.805 112 P CB 0.020 31.851 31.700 0.218 0.000 0.759 113 W N 3.480 124.861 121.300 0.136 0.000 0.884 113 W HA -0.493 4.242 4.660 0.126 0.000 0.220 113 W C -0.305 176.263 176.519 0.081 0.000 0.927 113 W CA 2.404 59.818 57.345 0.115 0.000 0.352 113 W CB -1.342 28.179 29.460 0.101 0.000 1.923 113 W HN 0.457 8.797 8.180 0.267 0.000 1.344 114 A N -2.044 120.953 122.820 0.296 0.000 1.940 114 A HA -0.360 4.121 4.320 0.150 -0.071 0.219 114 A C 1.391 178.971 177.584 -0.006 0.000 1.176 114 A CA 2.638 54.719 52.037 0.073 0.000 0.631 114 A CB -0.126 18.717 19.000 -0.263 0.000 0.814 114 A HN -0.039 8.197 8.150 0.363 0.132 0.446 115 E N -3.229 116.979 120.200 0.013 0.000 2.358 115 E HA -0.219 4.119 4.350 -0.021 0.000 0.195 115 E C 2.077 178.677 176.600 0.000 0.000 1.010 115 E CA 1.786 58.189 56.400 0.005 0.000 0.856 115 E CB -0.478 29.248 29.700 0.045 0.000 0.795 115 E HN -0.503 7.883 8.360 0.078 0.021 0.504 116 L N -0.797 120.403 121.223 -0.039 0.000 2.083 116 L HA -0.296 4.028 4.340 -0.026 0.000 0.209 116 L C 2.213 179.081 176.870 -0.003 0.000 1.083 116 L CA 2.786 57.579 54.840 -0.078 0.000 0.752 116 L CB -0.214 41.630 42.059 -0.358 0.000 0.899 116 L HN -0.282 7.760 8.230 -0.041 0.163 0.433 117 L N -3.428 117.806 121.223 0.018 0.000 2.072 117 L HA -0.305 4.063 4.340 0.047 0.000 0.205 117 L C 2.165 179.049 176.870 0.023 0.000 1.079 117 L CA 2.713 57.579 54.840 0.043 0.000 0.752 117 L CB -0.381 41.723 42.059 0.075 0.000 0.906 117 L HN -0.843 7.388 8.230 0.025 0.014 0.436 118 T N 0.993 115.553 114.554 0.010 0.000 2.894 118 T HA -0.260 4.091 4.350 0.001 0.000 0.258 118 T C 2.029 176.733 174.700 0.008 0.000 1.043 118 T CA 4.182 66.283 62.100 0.002 0.000 1.141 118 T CB 0.241 69.102 68.868 -0.012 0.000 0.873 118 T HN -0.814 7.429 8.240 0.006 0.000 0.449 119 L N 0.596 121.828 121.223 0.015 0.000 2.044 119 L HA -0.254 4.094 4.340 0.012 0.000 0.205 119 L C 1.921 178.809 176.870 0.029 0.000 1.075 119 L CA 2.874 57.726 54.840 0.020 0.000 0.747 119 L CB -0.070 42.004 42.059 0.025 0.000 0.903 119 L HN 0.389 8.513 8.230 0.014 0.115 0.435 120 M N -3.639 115.993 119.600 0.053 0.000 2.213 120 M HA -0.285 4.242 4.480 0.079 0.000 0.263 120 M C 2.144 178.463 176.300 0.032 0.000 1.062 120 M CA 1.756 57.102 55.300 0.078 0.000 1.105 120 M CB -1.585 31.116 32.600 0.170 0.000 1.385 120 M HN -0.694 7.629 8.290 0.055 0.000 0.417 121 R N -0.999 119.512 120.500 0.017 0.000 2.105 121 R HA -0.281 4.046 4.340 -0.021 0.000 0.239 121 R C 2.105 178.395 176.300 -0.018 0.000 1.135 121 R CA 3.166 59.261 56.100 -0.009 0.000 0.967 121 R CB -0.964 29.332 30.300 -0.007 0.000 0.861 121 R HN -0.445 7.820 8.270 0.025 0.020 0.442 122 S N -2.652 113.043 115.700 -0.009 0.000 2.414 122 S HA -0.117 4.343 4.470 -0.017 0.000 0.227 122 S C 1.879 176.468 174.600 -0.018 0.000 1.022 122 S CA 2.124 60.316 58.200 -0.013 0.000 0.958 122 S CB -0.322 62.873 63.200 -0.008 0.000 0.797 122 S HN -0.581 7.609 8.310 0.000 0.121 0.493 123 I N -0.999 119.564 120.570 -0.012 0.000 2.339 123 I HA -0.180 3.980 4.170 -0.017 0.000 0.245 123 I C 0.463 176.559 176.117 -0.036 0.000 1.096 123 I CA 2.061 63.354 61.300 -0.012 0.000 1.408 123 I CB 1.088 39.099 38.000 0.018 0.000 1.092 123 I HN -0.726 7.339 8.210 -0.002 0.144 0.423 124 V N -4.397 115.477 119.914 -0.067 0.000 2.320 124 V HA 0.237 4.275 4.120 -0.138 0.000 0.268 124 V C -1.029 174.985 176.094 -0.134 0.000 1.021 124 V CA -2.560 59.650 62.300 -0.151 0.000 0.813 124 V CB -1.101 30.525 31.823 -0.329 0.000 1.054 124 V HN 0.154 8.205 8.190 -0.045 0.113 0.444 125 D N 4.582 124.923 120.400 -0.099 0.000 2.239 125 D HA -0.304 4.426 4.640 -0.064 -0.128 0.202 125 D C -0.021 176.219 176.300 -0.099 0.000 0.993 125 D CA 2.367 56.319 54.000 -0.080 0.000 0.874 125 D CB 0.302 41.065 40.800 -0.062 0.000 0.922 125 D HN 0.427 8.745 8.370 -0.086 0.000 0.464 126 T N 2.697 117.167 114.554 -0.140 0.000 2.867 126 T HA 0.015 4.297 4.350 -0.114 0.000 0.297 126 T C -1.844 172.763 174.700 -0.156 0.000 0.989 126 T CA -0.769 61.239 62.100 -0.152 0.000 1.159 126 T CB 0.086 68.831 68.868 -0.206 0.000 0.928 126 T HN -0.561 7.546 8.240 -0.161 0.036 0.538 127 P HA -0.094 4.269 4.420 -0.094 0.000 0.258 127 P C -0.821 176.393 177.300 -0.142 0.000 1.172 127 P CA 0.194 63.229 63.100 -0.107 0.000 0.762 127 P CB 0.264 31.915 31.700 -0.082 0.000 0.764 128 A N 5.579 128.302 122.820 -0.162 0.000 1.944 128 A HA 0.063 4.234 4.320 -0.248 0.000 0.209 128 A C -1.146 176.237 177.584 -0.335 0.000 1.328 128 A CA 0.549 52.425 52.037 -0.268 0.000 0.693 128 A CB 0.438 19.284 19.000 -0.257 0.000 0.994 128 A HN 0.253 8.325 8.150 -0.130 0.000 0.485 129 A N -2.685 119.992 122.820 -0.238 0.000 2.566 129 A HA 0.380 4.598 4.320 -0.171 0.000 0.292 129 A C -1.257 176.285 177.584 -0.069 0.000 1.112 129 A CA -0.207 51.728 52.037 -0.170 0.000 0.707 129 A CB 1.292 20.188 19.000 -0.173 0.000 1.302 129 A HN -0.630 7.416 8.150 -0.173 0.000 0.409 130 Q N 0.393 120.172 119.800 -0.035 0.000 2.695 130 Q HA 0.222 4.555 4.340 -0.012 0.000 0.246 130 Q C -1.206 174.792 176.000 -0.003 0.000 0.961 130 Q CA 0.193 55.986 55.803 -0.017 0.000 0.708 130 Q CB -0.076 28.648 28.738 -0.025 0.000 1.282 130 Q HN 0.242 8.491 8.270 -0.035 0.000 0.482 131 E N 1.521 121.729 120.200 0.013 0.000 2.401 131 E HA 0.033 4.378 4.350 -0.010 0.000 0.276 131 E C -0.705 175.901 176.600 0.009 0.000 1.184 131 E CA 0.172 56.571 56.400 -0.002 0.000 0.902 131 E CB 0.849 30.535 29.700 -0.024 0.000 1.356 131 E HN -0.417 7.961 8.360 0.030 0.000 0.420 132 T N -0.073 114.466 114.554 -0.025 0.000 13.429 132 T HA -0.461 3.857 4.350 -0.054 0.000 0.419 132 T C -0.812 173.892 174.700 0.007 0.000 1.442 132 T CA 2.091 64.174 62.100 -0.027 0.000 2.357 132 T CB -0.317 68.529 68.868 -0.037 0.000 2.797 132 T HN 0.353 8.570 8.240 -0.037 0.000 0.566 133 V N 1.106 121.041 119.914 0.036 0.000 5.842 133 V HA -0.421 3.723 4.120 0.040 0.000 0.251 133 V C -0.844 175.265 176.094 0.026 0.000 0.667 133 V CA 1.280 63.598 62.300 0.030 0.000 0.844 133 V CB -1.785 30.046 31.823 0.013 0.000 0.924 133 V HN 0.010 8.176 8.190 0.057 0.058 0.443 134 Q N 0.000 119.823 119.800 0.038 0.000 2.315 134 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 134 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 134 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 134 Q HN 0.000 8.308 8.270 0.064 0.000 0.481