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 1k3n_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 4.308 4.320 -0.020 0.000 0.244 14 A C 0.000 177.581 177.584 -0.006 0.000 1.274 14 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 14 A CB 0.000 19.001 19.000 0.001 0.000 0.831 15 T N 1.222 115.765 114.554 -0.019 0.000 3.260 15 T HA 0.154 4.546 4.350 0.071 0.000 0.254 15 T C 0.641 175.406 174.700 0.108 0.000 0.951 15 T CA -0.528 61.585 62.100 0.022 0.000 0.918 15 T CB 0.523 69.323 68.868 -0.114 0.000 1.098 15 T HN 0.035 8.257 8.240 -0.030 0.000 0.563 16 Q N 2.126 121.969 119.800 0.072 0.000 2.096 16 Q HA -0.365 3.997 4.340 0.037 0.000 0.204 16 Q C 1.707 177.746 176.000 0.065 0.000 0.982 16 Q CA 3.633 59.466 55.803 0.050 0.000 0.850 16 Q CB -0.036 28.715 28.738 0.022 0.000 0.901 16 Q HN 0.270 8.479 8.270 0.053 0.093 0.422 17 R N -2.483 118.074 120.500 0.096 0.000 2.090 17 R HA -0.200 4.150 4.340 0.015 0.000 0.228 17 R C 1.911 178.259 176.300 0.080 0.000 1.110 17 R CA 2.499 58.638 56.100 0.065 0.000 0.973 17 R CB -0.951 29.384 30.300 0.059 0.000 0.869 17 R HN 0.308 8.646 8.270 0.114 0.000 0.440 18 F N 0.146 120.095 119.950 -0.003 0.000 2.126 18 F HA -0.212 4.323 4.527 0.013 0.000 0.299 18 F C 1.807 177.616 175.800 0.016 0.000 1.096 18 F CA 3.492 61.498 58.000 0.009 0.000 1.255 18 F CB -0.350 38.655 39.000 0.009 0.000 0.997 18 F HN -0.479 7.983 8.300 0.413 0.085 0.479 19 L N -2.256 119.079 121.223 0.187 0.000 2.127 19 L HA -0.362 4.061 4.340 0.140 0.000 0.211 19 L C 1.676 178.586 176.870 0.066 0.000 1.089 19 L CA 3.434 58.340 54.840 0.111 0.000 0.757 19 L CB -0.011 42.086 42.059 0.064 0.000 0.899 19 L HN -0.419 7.921 8.230 0.195 0.007 0.434 20 I N -2.933 117.641 120.570 0.007 0.000 2.353 20 I HA -0.510 3.584 4.170 -0.127 0.000 0.248 20 I C 1.510 177.659 176.117 0.054 0.000 1.119 20 I CA 2.953 64.229 61.300 -0.040 0.000 1.417 20 I CB -0.557 37.390 38.000 -0.089 0.000 1.078 20 I HN -0.708 7.377 8.210 0.016 0.135 0.421 21 E N 0.763 120.963 120.200 0.000 0.000 2.118 21 E HA -0.490 3.846 4.350 -0.024 0.000 0.195 21 E C 2.116 178.740 176.600 0.041 0.000 0.992 21 E CA 3.383 59.765 56.400 -0.030 0.000 0.804 21 E CB -0.300 29.291 29.700 -0.182 0.000 0.741 21 E HN -0.466 7.780 8.360 -0.026 0.098 0.458 22 K N -2.343 118.108 120.400 0.085 0.000 2.283 22 K HA -0.227 4.133 4.320 0.067 0.000 0.202 22 K C 1.834 178.528 176.600 0.156 0.000 1.048 22 K CA 2.102 58.453 56.287 0.108 0.000 0.948 22 K CB -0.444 32.129 32.500 0.122 0.000 0.742 22 K HN -0.730 7.560 8.250 0.085 0.011 0.458 23 F N 0.002 119.952 119.950 0.000 0.000 2.095 23 F HA -0.292 4.238 4.527 0.006 0.000 0.298 23 F C 1.587 177.386 175.800 -0.002 0.000 1.104 23 F CA 2.799 60.800 58.000 0.002 0.000 1.232 23 F CB -0.028 38.972 39.000 0.001 0.000 0.987 23 F HN -0.299 8.021 8.300 0.321 0.172 0.475 24 S N -3.073 112.711 115.700 0.140 0.000 2.423 24 S HA -0.280 4.206 4.470 0.026 0.000 0.231 24 S C 0.492 175.094 174.600 0.002 0.000 1.014 24 S CA 1.393 59.621 58.200 0.047 0.000 0.965 24 S CB 0.913 64.145 63.200 0.053 0.000 0.785 24 S HN -0.395 8.029 8.310 0.191 0.000 0.495 25 Q N -0.363 119.444 119.800 0.011 0.000 0.481 25 Q HA -0.317 4.029 4.340 0.009 0.000 0.316 25 Q C -1.651 174.350 176.000 0.003 0.000 1.083 25 Q CA 1.211 57.014 55.803 -0.001 0.000 0.307 25 Q CB -0.446 28.275 28.738 -0.028 0.000 5.524 25 Q HN -0.754 7.401 8.270 0.039 0.138 0.325 26 E N 0.739 120.941 120.200 0.003 0.000 2.417 26 E HA -0.092 4.264 4.350 0.010 0.000 0.261 26 E C 0.017 176.623 176.600 0.010 0.000 1.000 26 E CA 0.810 57.215 56.400 0.008 0.000 0.919 26 E CB 0.142 29.849 29.700 0.011 0.000 0.955 26 E HN 0.103 8.463 8.360 0.000 0.000 0.455 27 Q N 3.430 123.239 119.800 0.015 0.000 2.295 27 Q HA -0.020 4.330 4.340 0.018 0.000 0.259 27 Q C -0.634 175.386 176.000 0.033 0.000 0.976 27 Q CA -0.292 55.524 55.803 0.021 0.000 0.923 27 Q CB 0.244 28.994 28.738 0.021 0.000 1.185 27 Q HN 0.141 8.420 8.270 0.015 0.000 0.410 28 I N 4.616 125.208 120.570 0.036 0.000 2.474 28 I HA 0.056 4.257 4.170 0.052 0.000 0.287 28 I C -0.035 176.129 176.117 0.077 0.000 1.048 28 I CA -1.172 60.158 61.300 0.050 0.000 1.383 28 I CB -0.208 37.814 38.000 0.037 0.000 1.412 28 I HN 0.222 8.449 8.210 0.028 0.000 0.531 29 G N 5.233 114.098 108.800 0.108 0.000 2.157 29 G HA2 -0.209 3.881 3.960 0.217 0.000 0.118 29 G HA3 -0.209 3.845 3.960 0.158 0.000 0.118 29 G C -0.296 174.721 174.900 0.195 0.000 1.032 29 G CA -0.054 45.151 45.100 0.175 0.000 0.697 29 G HN 0.453 8.803 8.290 0.100 0.000 0.495 30 E N -1.058 119.235 120.200 0.154 0.000 2.318 30 E HA -0.109 4.290 4.350 0.082 0.000 0.193 30 E C -1.588 175.122 176.600 0.183 0.000 0.998 30 E CA 2.099 58.572 56.400 0.121 0.000 0.859 30 E CB 0.278 30.025 29.700 0.079 0.000 0.812 30 E HN 0.508 8.947 8.360 0.131 0.000 0.492 31 N N -6.230 112.630 118.700 0.267 0.000 1.921 31 N HA -0.013 5.001 4.740 0.457 0.000 0.237 31 N C -1.195 174.491 175.510 0.292 0.000 1.352 31 N CA 0.013 53.263 53.050 0.333 0.000 0.805 31 N CB 0.259 38.865 38.487 0.198 0.000 1.159 31 N HN -0.420 8.099 8.380 0.233 0.000 0.473 32 I N 2.566 123.239 120.570 0.172 0.000 2.471 32 I HA -0.104 4.078 4.170 0.020 0.000 0.294 32 I C 0.861 176.855 176.117 -0.205 0.000 1.123 32 I CA 0.925 62.238 61.300 0.022 0.000 1.336 32 I CB -1.261 36.762 38.000 0.038 0.000 1.430 32 I HN -0.154 8.165 8.210 0.182 0.000 0.533 33 V N 7.569 127.194 119.914 -0.480 0.000 2.214 33 V HA -0.345 2.563 4.120 -2.020 0.000 0.245 33 V C -0.139 175.647 176.094 -0.514 0.000 1.047 33 V CA 3.338 65.076 62.300 -0.937 0.000 0.998 33 V CB 0.307 31.742 31.823 -0.646 0.000 0.633 33 V HN -0.027 8.000 8.190 -0.271 0.000 0.446 34 C N -6.499 112.573 119.300 -0.380 0.000 3.318 34 C HA 0.273 4.710 4.460 -0.133 -0.057 0.322 34 C C -2.509 172.380 174.990 -0.169 0.000 1.398 34 C CA -1.599 57.284 59.018 -0.225 0.000 1.339 34 C CB 4.438 32.042 27.740 -0.227 0.000 1.668 34 C HN -0.704 7.258 8.230 -0.448 0.000 0.462 35 R N 0.684 121.162 120.500 -0.035 0.000 2.621 35 R HA 0.417 4.753 4.340 -0.006 0.000 0.292 35 R C -2.297 174.050 176.300 0.078 0.000 0.969 35 R CA -1.553 54.560 56.100 0.023 0.000 0.887 35 R CB 3.891 34.213 30.300 0.036 0.000 1.180 35 R HN 1.035 9.204 8.270 0.024 0.115 0.450 36 V N 6.645 126.633 119.914 0.124 0.000 2.370 36 V HA 0.578 4.876 4.120 0.047 -0.150 0.279 36 V C -1.450 174.756 176.094 0.187 0.000 1.029 36 V CA -0.655 61.710 62.300 0.108 0.000 0.870 36 V CB 1.087 32.902 31.823 -0.014 0.000 0.984 36 V HN -0.235 8.064 8.190 0.182 0.000 0.451 37 I N 5.806 126.455 120.570 0.132 0.000 2.418 37 I HA 0.407 4.670 4.170 0.155 0.000 0.287 37 I C -1.144 175.033 176.117 0.100 0.000 1.008 37 I CA -1.680 59.696 61.300 0.127 0.000 1.104 37 I CB 3.250 41.307 38.000 0.094 0.000 1.264 37 I HN 1.182 9.336 8.210 0.102 0.117 0.438 38 C N 8.384 127.754 119.300 0.116 0.000 2.482 38 C HA 0.018 4.511 4.460 0.055 0.000 0.378 38 C C 0.754 175.773 174.990 0.048 0.000 1.284 38 C CA 0.453 59.519 59.018 0.081 0.000 1.826 38 C CB 1.077 28.883 27.740 0.110 0.000 2.473 38 C HN 0.957 9.275 8.230 0.147 0.000 0.562 39 T N 7.917 122.487 114.554 0.026 0.000 3.035 39 T HA -0.097 4.268 4.350 0.026 0.000 0.259 39 T C 0.952 175.656 174.700 0.008 0.000 1.078 39 T CA 2.139 64.250 62.100 0.018 0.000 1.132 39 T CB 0.006 68.879 68.868 0.010 0.000 0.900 39 T HN 0.636 8.884 8.240 0.013 0.000 0.480 40 T N -0.820 113.735 114.554 0.002 0.000 3.160 40 T HA -0.041 4.304 4.350 -0.008 0.000 0.257 40 T C 0.608 175.309 174.700 0.003 0.000 1.147 40 T CA 0.596 62.693 62.100 -0.005 0.000 1.064 40 T CB 0.350 69.208 68.868 -0.017 0.000 0.949 40 T HN -0.713 7.527 8.240 0.001 0.000 0.526 41 G N 1.426 110.235 108.800 0.014 0.000 2.438 41 G HA2 -0.312 3.663 3.960 0.024 0.000 0.272 41 G HA3 -0.312 3.654 3.960 0.010 0.000 0.272 41 G C -1.263 173.646 174.900 0.016 0.000 0.991 41 G CA 0.248 45.358 45.100 0.016 0.000 1.348 41 G HN 0.068 8.293 8.290 0.020 0.077 0.483 42 Q N -0.205 119.613 119.800 0.030 0.000 2.451 42 Q HA 0.106 4.454 4.340 0.014 0.000 0.216 42 Q C -0.469 175.556 176.000 0.042 0.000 0.746 42 Q CA 0.281 56.100 55.803 0.027 0.000 0.940 42 Q CB 2.998 31.751 28.738 0.024 0.000 1.311 42 Q HN -0.011 8.286 8.270 0.045 0.000 0.481 43 I N 1.043 121.664 120.570 0.085 0.000 2.493 43 I HA 0.250 4.455 4.170 0.058 0.000 0.298 43 I C -2.302 173.876 176.117 0.101 0.000 0.998 43 I CA -2.955 58.414 61.300 0.115 0.000 1.137 43 I CB 0.689 38.852 38.000 0.272 0.000 1.310 43 I HN -0.868 7.400 8.210 0.096 0.000 0.445 44 P HA 0.133 4.568 4.420 0.025 0.000 0.276 44 P C -0.096 177.217 177.300 0.023 0.000 1.235 44 P CA -0.608 62.498 63.100 0.009 0.000 0.772 44 P CB 0.512 32.193 31.700 -0.033 0.000 0.871 45 I N 3.758 124.369 120.570 0.067 0.000 2.826 45 I HA -0.272 4.190 4.170 0.243 -0.146 0.295 45 I C 0.342 176.497 176.117 0.064 0.000 1.213 45 I CA 1.560 62.931 61.300 0.118 0.000 1.436 45 I CB -0.054 37.984 38.000 0.064 0.000 1.348 45 I HN 0.309 8.549 8.210 0.050 0.000 0.570 46 R N 7.515 128.115 120.500 0.166 0.000 2.892 46 R HA 0.324 4.663 4.340 -0.001 0.000 0.265 46 R C -2.111 174.281 176.300 0.152 0.000 1.025 46 R CA -1.524 54.627 56.100 0.086 0.000 0.982 46 R CB 4.249 34.488 30.300 -0.102 0.000 1.185 46 R HN -0.073 8.432 8.270 0.391 0.000 0.484 47 D N 1.074 121.522 120.400 0.080 0.000 2.408 47 D HA 0.258 4.919 4.640 0.035 0.000 0.243 47 D C -0.899 175.420 176.300 0.032 0.000 1.075 47 D CA -0.316 53.711 54.000 0.045 0.000 0.832 47 D CB 1.106 41.923 40.800 0.030 0.000 1.162 47 D HN 0.080 8.482 8.370 0.053 0.000 0.515 48 L N 3.624 124.780 121.223 -0.111 0.000 2.289 48 L HA 0.320 4.700 4.340 0.067 0.000 0.285 48 L C -0.830 175.964 176.870 -0.127 0.000 1.049 48 L CA -0.463 54.182 54.840 -0.326 0.000 0.804 48 L CB 0.610 41.882 42.059 -1.312 0.000 1.195 48 L HN 0.029 8.178 8.230 -0.134 0.000 0.428 49 S N 0.938 116.865 115.700 0.378 0.000 2.579 49 S HA 0.324 4.951 4.470 0.094 -0.100 0.272 49 S C -1.954 172.961 174.600 0.525 0.000 1.141 49 S CA -1.126 57.264 58.200 0.316 0.000 0.843 49 S CB 3.410 66.722 63.200 0.187 0.000 1.122 49 S HN 0.074 8.857 8.310 0.790 0.000 0.468 50 A N -0.617 122.405 122.820 0.335 0.000 2.486 50 A HA 0.216 4.666 4.320 0.218 0.000 0.300 50 A C -2.975 174.783 177.584 0.290 0.000 1.048 50 A CA -0.931 51.286 52.037 0.299 0.000 0.696 50 A CB 3.186 22.395 19.000 0.348 0.000 1.278 50 A HN 0.524 8.809 8.150 0.226 0.000 0.405 51 D N 1.565 122.082 120.400 0.194 0.000 2.390 51 D HA 0.016 4.760 4.640 0.174 0.000 0.249 51 D C 1.188 177.584 176.300 0.161 0.000 1.144 51 D CA 0.583 54.679 54.000 0.160 0.000 0.880 51 D CB 1.396 42.252 40.800 0.092 0.000 1.182 51 D HN 0.120 8.575 8.370 0.142 0.000 0.451 52 I N 3.986 124.631 120.570 0.125 0.000 2.226 52 I HA -0.448 3.754 4.170 0.054 0.000 0.245 52 I C 0.908 177.043 176.117 0.029 0.000 1.100 52 I CA 3.695 65.020 61.300 0.042 0.000 1.374 52 I CB 0.110 38.081 38.000 -0.049 0.000 1.057 52 I HN 0.298 8.582 8.210 0.123 0.000 0.413 53 S N -0.648 115.070 115.700 0.030 0.000 2.383 53 S HA -0.356 4.120 4.470 0.009 0.000 0.229 53 S C 1.975 176.591 174.600 0.027 0.000 1.030 53 S CA 4.036 62.248 58.200 0.020 0.000 1.002 53 S CB -0.940 62.271 63.200 0.020 0.000 0.829 53 S HN 0.191 8.523 8.310 0.037 0.000 0.467 54 Q N -0.088 119.736 119.800 0.040 0.000 2.119 54 Q HA -0.159 4.197 4.340 0.026 0.000 0.201 54 Q C 2.608 178.635 176.000 0.046 0.000 0.972 54 Q CA 2.597 58.423 55.803 0.038 0.000 0.847 54 Q CB -0.587 28.175 28.738 0.041 0.000 0.903 54 Q HN 0.256 8.544 8.270 0.051 0.012 0.433 55 V N 0.806 120.760 119.914 0.067 0.000 2.358 55 V HA -0.399 3.769 4.120 0.079 0.000 0.246 55 V C 1.412 177.532 176.094 0.044 0.000 1.047 55 V CA 4.378 66.724 62.300 0.076 0.000 1.035 55 V CB -0.141 31.755 31.823 0.121 0.000 0.658 55 V HN -0.621 7.518 8.190 0.078 0.098 0.452 56 L N -3.840 117.398 121.223 0.025 0.000 2.156 56 L HA -0.219 4.128 4.340 0.011 0.000 0.208 56 L C 1.223 178.100 176.870 0.013 0.000 1.095 56 L CA 2.216 57.063 54.840 0.011 0.000 0.770 56 L CB 0.025 42.082 42.059 -0.003 0.000 0.914 56 L HN 0.001 8.245 8.230 0.024 0.000 0.439 57 K N -3.696 116.713 120.400 0.015 0.000 2.155 57 K HA -0.113 4.213 4.320 0.009 0.000 0.203 57 K C 0.540 177.149 176.600 0.014 0.000 1.052 57 K CA 1.295 57.589 56.287 0.012 0.000 0.948 57 K CB 0.397 32.904 32.500 0.012 0.000 0.728 57 K HN -0.564 7.679 8.250 0.019 0.019 0.448 58 E N -0.180 120.031 120.200 0.019 0.000 2.152 58 E HA 0.003 4.362 4.350 0.015 0.000 0.285 58 E C -0.966 175.647 176.600 0.021 0.000 1.043 58 E CA -0.368 56.044 56.400 0.019 0.000 0.839 58 E CB -0.017 29.697 29.700 0.024 0.000 1.069 58 E HN -0.697 7.562 8.360 0.024 0.116 0.399 59 K N 3.150 123.560 120.400 0.016 0.000 2.699 59 K HA 0.129 4.460 4.320 0.019 0.000 0.210 59 K C -1.215 175.394 176.600 0.015 0.000 1.076 59 K CA -0.555 55.742 56.287 0.016 0.000 1.109 59 K CB 0.340 32.847 32.500 0.012 0.000 0.862 59 K HN 0.272 8.530 8.250 0.013 0.000 0.470 60 R N -1.698 118.812 120.500 0.017 0.000 2.664 60 R HA 0.127 4.477 4.340 0.016 0.000 0.260 60 R C -1.988 174.322 176.300 0.017 0.000 1.062 60 R CA 0.268 56.377 56.100 0.015 0.000 0.902 60 R CB 2.333 32.639 30.300 0.011 0.000 1.258 60 R HN -0.395 7.811 8.270 0.019 0.076 0.465 61 S N -1.896 113.814 115.700 0.017 0.000 3.513 61 S HA -0.275 4.205 4.470 0.018 0.000 0.636 61 S C -0.959 173.656 174.600 0.026 0.000 2.452 61 S CA 0.474 58.684 58.200 0.018 0.000 2.644 61 S CB 0.088 63.295 63.200 0.011 0.000 0.331 61 S HN 0.203 8.523 8.310 0.016 0.000 1.787 62 I N 1.190 121.775 120.570 0.025 0.000 2.677 62 I HA 0.099 4.298 4.170 0.048 0.000 0.305 62 I C -0.072 176.061 176.117 0.027 0.000 0.988 62 I CA -0.714 60.607 61.300 0.035 0.000 1.260 62 I CB 0.563 38.585 38.000 0.036 0.000 1.410 62 I HN 0.100 8.321 8.210 0.018 0.000 0.523 63 K N 3.331 123.756 120.400 0.042 0.000 2.102 63 K HA 0.011 4.345 4.320 0.022 0.000 0.206 63 K C 0.151 176.740 176.600 -0.018 0.000 1.031 63 K CA 0.832 57.139 56.287 0.032 0.000 0.962 63 K CB 0.925 33.472 32.500 0.078 0.000 0.811 63 K HN 0.203 8.493 8.250 0.066 0.000 0.453 64 K N -0.733 119.647 120.400 -0.032 0.000 2.535 64 K HA 0.179 4.363 4.320 -0.226 0.000 0.251 64 K C -2.366 174.077 176.600 -0.262 0.000 0.942 64 K CA -0.409 55.745 56.287 -0.221 0.000 0.798 64 K CB 2.700 34.998 32.500 -0.337 0.000 1.267 64 K HN -0.506 7.772 8.250 0.046 0.000 0.434 65 V N 3.738 123.453 119.914 -0.333 0.000 2.604 65 V HA 0.676 5.101 4.120 0.195 -0.188 0.305 65 V C -0.724 175.238 176.094 -0.221 0.000 1.043 65 V CA -2.595 59.651 62.300 -0.089 0.000 0.888 65 V CB 2.203 34.047 31.823 0.035 0.000 0.995 65 V HN 0.149 8.129 8.190 -0.349 0.000 0.429 66 W N 5.534 126.900 121.300 0.110 0.000 2.469 66 W HA 0.184 4.795 4.660 -0.082 0.000 0.320 66 W C -0.900 175.668 176.519 0.081 0.000 1.086 66 W CA -1.209 56.149 57.345 0.021 0.000 1.211 66 W CB 3.259 32.714 29.460 -0.007 0.000 1.298 66 W HN 1.209 9.799 8.180 0.886 0.122 0.525 67 T N 2.634 117.207 114.554 0.031 0.000 2.779 67 T HA 0.538 5.171 4.350 0.271 -0.121 0.280 67 T C -1.421 173.185 174.700 -0.156 0.000 0.987 67 T CA -1.091 61.047 62.100 0.065 0.000 0.966 67 T CB 1.048 69.924 68.868 0.014 0.000 0.933 67 T HN 0.326 8.507 8.240 -0.099 0.000 0.442 68 F N 3.730 123.488 119.950 -0.320 0.000 2.522 68 F HA 0.348 4.943 4.527 -0.105 -0.131 0.324 68 F C -0.178 175.410 175.800 -0.354 0.000 1.077 68 F CA -2.364 55.328 58.000 -0.512 0.000 0.944 68 F CB 3.274 41.284 39.000 -1.651 0.000 1.175 68 F HN 1.199 9.516 8.300 0.227 0.120 0.468 69 G N -0.513 108.345 108.800 0.097 0.000 2.323 69 G HA2 0.118 4.215 3.960 0.229 0.000 0.291 69 G HA3 0.118 4.347 3.960 0.152 -0.178 0.291 69 G C -1.643 173.367 174.900 0.183 0.000 1.278 69 G CA 0.793 45.995 45.100 0.169 0.000 0.860 69 G HN 0.354 8.755 8.290 0.186 0.000 0.504 70 R N -1.411 119.181 120.500 0.154 0.000 2.313 70 R HA -0.109 4.251 4.340 0.033 0.000 0.199 70 R C -0.039 176.358 176.300 0.162 0.000 0.958 70 R CA 0.565 56.724 56.100 0.098 0.000 1.047 70 R CB 0.583 30.925 30.300 0.071 0.000 0.955 70 R HN -0.187 8.181 8.270 0.162 0.000 0.481 71 N N -0.334 118.479 118.700 0.188 0.000 2.514 71 N HA 0.098 4.936 4.740 0.164 0.000 0.277 71 N C -1.140 174.483 175.510 0.188 0.000 1.126 71 N CA -1.511 51.640 53.050 0.169 0.000 0.978 71 N CB 1.494 40.033 38.487 0.085 0.000 1.106 71 N HN -0.766 7.637 8.380 0.160 0.073 0.461 72 P HA -0.023 3.684 4.420 -1.190 0.000 0.230 72 P C -1.094 176.060 177.300 -0.243 0.000 1.158 72 P CA 1.110 63.966 63.100 -0.407 0.000 0.769 72 P CB 0.360 31.893 31.700 -0.279 0.000 0.807 73 A N -2.468 120.293 122.820 -0.100 0.000 1.903 73 A HA -0.059 4.201 4.320 -0.100 0.000 0.213 73 A C -0.061 177.475 177.584 -0.079 0.000 1.185 73 A CA 0.635 52.622 52.037 -0.082 0.000 0.628 73 A CB -0.446 18.527 19.000 -0.046 0.000 0.830 73 A HN -0.148 7.902 8.150 -0.043 0.074 0.446 74 C N -1.643 117.631 119.300 -0.043 0.000 2.431 74 C HA -0.276 4.153 4.460 -0.052 0.000 0.397 74 C C 0.602 175.538 174.990 -0.089 0.000 1.436 74 C CA 2.258 61.249 59.018 -0.045 0.000 1.596 74 C CB 1.420 29.168 27.740 0.014 0.000 2.550 74 C HN -0.344 7.879 8.230 -0.012 0.000 0.596 75 D N 2.969 123.288 120.400 -0.134 0.000 2.311 75 D HA -0.271 4.310 4.640 -0.098 0.000 0.212 75 D C -1.406 174.816 176.300 -0.131 0.000 0.972 75 D CA 2.394 56.317 54.000 -0.129 0.000 0.887 75 D CB 0.602 41.336 40.800 -0.109 0.000 0.915 75 D HN -0.140 8.147 8.370 -0.138 0.000 0.497 76 Y N -2.427 117.665 120.300 -0.347 0.000 2.326 76 Y HA 0.082 4.556 4.550 -0.126 0.000 0.329 76 Y C -2.250 173.665 175.900 0.024 0.000 0.973 76 Y CA -1.463 56.507 58.100 -0.217 0.000 1.162 76 Y CB 2.694 40.920 38.460 -0.391 0.000 1.147 76 Y HN -0.323 7.805 8.280 -0.155 0.060 0.456 77 H N 9.017 127.965 119.070 -0.203 0.000 2.723 77 H HA 0.187 4.837 4.556 -0.010 -0.101 0.294 77 H C -1.299 174.027 175.328 -0.004 0.000 1.079 77 H CA -0.498 55.501 56.048 -0.081 0.000 1.411 77 H CB 1.061 30.756 29.762 -0.112 0.000 1.439 77 H HN 0.326 8.460 8.280 -0.244 0.000 0.474 78 L N 5.099 126.343 121.223 0.035 0.000 2.567 78 L HA 0.160 4.594 4.340 0.155 0.000 0.238 78 L C 0.700 177.491 176.870 -0.131 0.000 1.168 78 L CA 0.445 55.316 54.840 0.052 0.000 0.817 78 L CB 1.026 43.170 42.059 0.141 0.000 1.409 78 L HN 0.253 8.446 8.230 0.077 0.083 0.502 79 G N -0.734 108.038 108.800 -0.046 0.000 2.662 79 G HA2 -0.200 3.693 3.960 -0.112 0.000 0.215 79 G HA3 -0.200 3.740 3.960 -0.033 0.000 0.215 79 G C -1.464 173.385 174.900 -0.085 0.000 1.310 79 G CA 1.574 46.629 45.100 -0.075 0.000 0.849 79 G HN 0.665 8.969 8.290 0.023 0.000 0.568 80 N N -3.447 115.233 118.700 -0.033 0.000 3.664 80 N HA -0.060 4.671 4.740 -0.015 0.000 0.139 80 N C -1.820 173.693 175.510 0.006 0.000 1.286 80 N CA -0.120 52.919 53.050 -0.017 0.000 1.541 80 N CB 0.398 38.871 38.487 -0.024 0.000 1.689 80 N HN -0.111 8.261 8.380 -0.014 0.000 0.695 81 I N 0.077 120.660 120.570 0.023 0.000 2.328 81 I HA 0.123 4.302 4.170 0.016 0.000 0.287 81 I C 0.537 176.684 176.117 0.049 0.000 1.012 81 I CA -1.285 60.032 61.300 0.028 0.000 1.195 81 I CB 0.937 38.949 38.000 0.021 0.000 1.350 81 I HN -0.169 8.060 8.210 0.031 0.000 0.464 82 S N 8.388 124.112 115.700 0.040 0.000 2.402 82 S HA -0.354 4.147 4.470 0.053 0.000 0.233 82 S C 0.924 175.564 174.600 0.068 0.000 1.030 82 S CA 3.445 61.674 58.200 0.048 0.000 1.003 82 S CB 0.261 63.481 63.200 0.033 0.000 0.813 82 S HN 0.626 8.952 8.310 0.027 0.000 0.477 83 R N -1.490 119.048 120.500 0.063 0.000 2.152 83 R HA -0.177 4.209 4.340 0.076 0.000 0.232 83 R C 0.030 176.429 176.300 0.165 0.000 1.117 83 R CA 1.343 57.493 56.100 0.084 0.000 0.981 83 R CB -0.090 30.238 30.300 0.047 0.000 0.870 83 R HN -0.105 8.172 8.270 0.044 0.018 0.451 84 L N -2.323 119.012 121.223 0.185 0.000 2.379 84 L HA 0.104 4.826 4.340 0.636 0.000 0.269 84 L C -0.984 176.059 176.870 0.288 0.000 1.084 84 L CA -0.837 54.227 54.840 0.374 0.000 0.802 84 L CB 1.632 43.843 42.059 0.255 0.000 1.175 84 L HN -0.461 7.680 8.230 0.123 0.163 0.448 85 S N -1.301 114.587 115.700 0.314 0.000 2.693 85 S HA 0.139 4.682 4.470 0.122 0.000 0.276 85 S C 1.305 175.997 174.600 0.153 0.000 1.192 85 S CA -1.410 56.880 58.200 0.150 0.000 0.994 85 S CB 2.356 65.590 63.200 0.055 0.000 1.012 85 S HN -0.483 8.121 8.310 0.491 0.000 0.550 86 N N 0.733 119.494 118.700 0.101 0.000 2.049 86 N HA -0.361 4.439 4.740 0.100 0.000 0.198 86 N C -0.046 175.526 175.510 0.104 0.000 1.030 86 N CA 3.501 56.607 53.050 0.093 0.000 0.870 86 N CB 0.032 38.557 38.487 0.063 0.000 1.045 86 N HN 0.624 9.052 8.380 0.080 0.000 0.434 87 K N -3.564 116.889 120.400 0.089 0.000 2.499 87 K HA 0.268 4.695 4.320 0.083 -0.057 0.215 87 K C -0.801 175.864 176.600 0.109 0.000 1.041 87 K CA -1.726 54.611 56.287 0.083 0.000 1.031 87 K CB -1.202 31.330 32.500 0.053 0.000 1.479 87 K HN -0.470 7.823 8.250 0.072 0.000 0.518 88 H N 4.652 123.787 119.070 0.107 0.000 2.319 88 H HA -0.174 4.499 4.556 0.195 0.000 0.299 88 H C -0.503 175.016 175.328 0.318 0.000 1.092 88 H CA 4.200 60.385 56.048 0.228 0.000 1.302 88 H CB 1.069 31.048 29.762 0.362 0.000 1.373 88 H HN -0.052 8.382 8.280 0.258 0.000 0.497 89 F N -9.139 110.981 119.950 0.284 0.000 2.626 89 F HA 0.460 5.154 4.527 0.101 -0.106 0.311 89 F C -3.023 172.937 175.800 0.267 0.000 1.088 89 F CA -2.357 55.744 58.000 0.169 0.000 0.949 89 F CB 2.264 41.303 39.000 0.066 0.000 1.322 89 F HN -0.309 7.967 8.300 -0.040 0.000 0.461 90 Q N -0.400 119.596 119.800 0.328 0.000 2.359 90 Q HA 1.007 5.882 4.340 0.566 -0.195 0.274 90 Q C -1.949 174.260 176.000 0.347 0.000 1.074 90 Q CA -1.795 54.230 55.803 0.369 0.000 0.810 90 Q CB 5.417 34.295 28.738 0.233 0.000 1.342 90 Q HN 1.123 9.469 8.270 0.314 0.112 0.427 91 I N 2.775 123.657 120.570 0.520 0.000 2.406 91 I HA 0.316 4.716 4.170 0.238 -0.088 0.290 91 I C -1.624 174.767 176.117 0.455 0.000 0.999 91 I CA -1.143 60.398 61.300 0.401 0.000 1.124 91 I CB 2.090 40.306 38.000 0.359 0.000 1.289 91 I HN 1.081 9.627 8.210 0.778 0.131 0.441 92 L N 3.428 124.823 121.223 0.287 0.000 2.334 92 L HA 0.711 5.353 4.340 0.293 -0.126 0.276 92 L C -2.244 174.767 176.870 0.236 0.000 1.014 92 L CA -1.588 53.402 54.840 0.250 0.000 0.815 92 L CB 2.562 44.709 42.059 0.145 0.000 1.268 92 L HN 0.383 8.736 8.230 0.206 0.000 0.428 93 L N 1.782 123.161 121.223 0.259 0.000 2.376 93 L HA 0.534 4.980 4.340 0.176 0.000 0.275 93 L C -1.432 175.537 176.870 0.166 0.000 0.987 93 L CA -1.112 53.862 54.840 0.223 0.000 0.828 93 L CB 3.102 45.343 42.059 0.303 0.000 1.249 93 L HN -0.086 8.295 8.230 0.252 0.000 0.409 94 G N 2.637 111.518 108.800 0.134 0.000 2.609 94 G HA2 0.030 4.060 3.960 0.117 0.000 0.082 94 G HA3 0.030 4.043 3.960 0.088 0.000 0.082 94 G C -1.010 173.940 174.900 0.083 0.000 1.075 94 G CA 1.073 46.236 45.100 0.105 0.000 1.172 94 G HN -0.387 7.980 8.290 0.129 0.000 0.532 95 E N -0.671 119.566 120.200 0.061 0.000 4.072 95 E HA -0.524 3.850 4.350 0.039 0.000 0.199 95 E C -0.318 176.309 176.600 0.045 0.000 1.247 95 E CA 3.317 59.746 56.400 0.047 0.000 2.229 95 E CB -0.893 28.834 29.700 0.046 0.000 1.859 95 E HN -0.064 8.330 8.360 0.057 0.000 0.321 96 D N -1.689 118.742 120.400 0.051 0.000 2.272 96 D HA 0.087 4.750 4.640 0.038 0.000 0.308 96 D C -0.189 176.144 176.300 0.056 0.000 1.104 96 D CA 0.422 54.449 54.000 0.044 0.000 0.939 96 D CB 2.464 43.284 40.800 0.033 0.000 1.733 96 D HN 0.201 8.582 8.370 0.059 0.024 0.517 97 G N -1.428 107.417 108.800 0.077 0.000 4.103 97 G HA2 -0.032 4.006 3.960 0.129 0.000 0.163 97 G HA3 -0.032 3.977 3.960 0.080 0.000 0.163 97 G C -1.816 173.168 174.900 0.140 0.000 0.840 97 G CA 0.329 45.493 45.100 0.106 0.000 0.905 97 G HN -0.518 7.816 8.290 0.074 0.000 0.377 98 N N -0.517 118.241 118.700 0.097 0.000 2.240 98 N HA -0.111 4.686 4.740 0.095 0.000 0.250 98 N C -1.710 173.854 175.510 0.090 0.000 1.316 98 N CA -0.499 52.602 53.050 0.085 0.000 0.894 98 N CB 0.302 38.819 38.487 0.051 0.000 1.101 98 N HN -0.308 8.116 8.380 0.074 0.000 0.491 99 L N -2.411 118.846 121.223 0.058 0.000 2.319 99 L HA 0.173 4.561 4.340 0.081 0.000 0.267 99 L C -0.740 176.154 176.870 0.040 0.000 1.011 99 L CA -0.564 54.307 54.840 0.051 0.000 0.818 99 L CB 3.506 45.569 42.059 0.007 0.000 1.316 99 L HN -0.065 8.190 8.230 0.041 0.000 0.432 100 L N -0.459 120.798 121.223 0.057 0.000 2.388 100 L HA 0.891 5.476 4.340 0.024 -0.230 0.264 100 L C -1.767 175.133 176.870 0.050 0.000 0.998 100 L CA -1.783 53.085 54.840 0.046 0.000 0.817 100 L CB 4.356 46.450 42.059 0.058 0.000 1.338 100 L HN 0.650 8.931 8.230 0.085 0.000 0.414 101 L N 2.102 123.337 121.223 0.021 0.000 2.305 101 L HA 0.230 4.593 4.340 0.038 0.000 0.284 101 L C -2.320 174.568 176.870 0.030 0.000 1.013 101 L CA -0.684 54.164 54.840 0.013 0.000 0.819 101 L CB 2.907 44.938 42.059 -0.046 0.000 1.227 101 L HN 0.626 8.750 8.230 0.006 0.110 0.417 102 N N 6.041 124.787 118.700 0.076 0.000 2.443 102 N HA 0.520 5.530 4.740 0.041 -0.245 0.269 102 N C -1.517 174.055 175.510 0.104 0.000 0.985 102 N CA -1.920 51.176 53.050 0.076 0.000 0.921 102 N CB 3.384 41.926 38.487 0.092 0.000 1.195 102 N HN 0.970 9.323 8.380 0.113 0.095 0.492 103 D N 4.125 124.561 120.400 0.060 0.000 2.350 103 D HA 0.100 4.841 4.640 0.169 0.000 0.249 103 D C -0.653 175.684 176.300 0.060 0.000 1.119 103 D CA -0.309 53.738 54.000 0.078 0.000 0.886 103 D CB 0.339 41.139 40.800 0.000 0.000 1.195 103 D HN -0.117 8.265 8.370 0.020 0.000 0.437 104 I N -6.658 113.958 120.570 0.076 0.000 3.114 104 I HA 0.354 4.528 4.170 0.007 0.000 0.326 104 I C -1.538 174.547 176.117 -0.054 0.000 1.510 104 I CA -1.161 60.153 61.300 0.024 0.000 0.918 104 I CB -0.394 37.642 38.000 0.061 0.000 1.561 104 I HN -0.302 7.994 8.210 0.143 0.000 0.565 105 S N 1.496 117.086 115.700 -0.183 0.000 2.617 105 S HA 0.474 4.744 4.470 -0.332 0.000 0.283 105 S C 0.909 175.408 174.600 -0.170 0.000 1.189 105 S CA -1.345 56.615 58.200 -0.400 0.000 1.036 105 S CB 2.255 64.716 63.200 -1.232 0.000 1.014 105 S HN -0.762 7.463 8.310 -0.142 0.000 0.522 106 T N 3.025 117.519 114.554 -0.099 0.000 2.867 106 T HA -0.170 4.173 4.350 -0.012 0.000 0.268 106 T C 0.650 175.366 174.700 0.027 0.000 1.057 106 T CA 2.885 64.977 62.100 -0.013 0.000 1.136 106 T CB -0.113 68.766 68.868 0.019 0.000 0.874 106 T HN 0.488 8.662 8.240 -0.110 0.000 0.466 107 N N -1.289 117.447 118.700 0.059 0.000 2.356 107 N HA 0.103 4.926 4.740 0.138 0.000 0.178 107 N C -1.023 174.655 175.510 0.280 0.000 1.075 107 N CA 0.235 53.385 53.050 0.166 0.000 0.889 107 N CB 1.393 40.006 38.487 0.210 0.000 0.999 107 N HN -0.074 8.293 8.380 0.012 0.020 0.464 108 G N -2.698 106.218 108.800 0.194 0.000 2.484 108 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.685 108 G HA3 -0.168 3.930 3.960 0.230 0.000 0.685 108 G C -2.134 173.029 174.900 0.438 0.000 1.294 108 G CA -0.478 44.742 45.100 0.200 0.000 0.879 108 G HN -0.526 7.672 8.290 0.012 0.099 0.646 109 T N 2.191 116.821 114.554 0.127 0.000 2.829 109 T HA 0.441 5.142 4.350 0.585 0.000 0.280 109 T C -1.171 173.551 174.700 0.036 0.000 0.999 109 T CA 0.017 62.274 62.100 0.262 0.000 0.983 109 T CB 2.602 71.537 68.868 0.112 0.000 0.968 109 T HN 0.283 8.435 8.240 -0.148 0.000 0.446 110 W N 3.792 125.068 121.300 -0.040 0.000 2.689 110 W HA 0.261 4.894 4.660 -0.044 0.000 0.340 110 W C -1.952 174.503 176.519 -0.106 0.000 1.060 110 W CA -0.909 56.399 57.345 -0.062 0.000 1.218 110 W CB 4.362 33.791 29.460 -0.052 0.000 1.410 110 W HN 1.234 9.596 8.180 0.462 0.095 0.528 111 L N 1.616 122.878 121.223 0.065 0.000 2.342 111 L HA 0.576 5.084 4.340 -0.025 -0.183 0.276 111 L C -0.215 176.675 176.870 0.033 0.000 0.997 111 L CA -1.714 53.124 54.840 -0.003 0.000 0.838 111 L CB 2.083 44.103 42.059 -0.065 0.000 1.224 111 L HN 0.832 8.948 8.230 0.020 0.126 0.416 112 N N 8.397 127.110 118.700 0.022 0.000 2.708 112 N HA -0.415 4.328 4.740 0.005 0.000 0.251 112 N C -0.211 175.336 175.510 0.061 0.000 1.017 112 N CA 1.525 54.587 53.050 0.019 0.000 0.742 112 N CB -1.073 37.410 38.487 -0.007 0.000 0.943 112 N HN 0.554 8.932 8.380 -0.002 0.000 0.539 113 G N -5.265 103.614 108.800 0.133 0.000 2.225 113 G HA2 -0.536 3.524 3.960 0.166 0.000 0.254 113 G HA3 -0.536 3.485 3.960 0.101 0.000 0.254 113 G C -0.795 174.297 174.900 0.320 0.000 0.988 113 G CA 0.180 45.391 45.100 0.185 0.000 0.625 113 G HN 0.258 8.632 8.290 0.154 0.008 0.527 114 Q N 1.912 121.834 119.800 0.202 0.000 2.340 114 Q HA 0.160 4.570 4.340 0.117 0.000 0.259 114 Q C -1.121 174.783 176.000 -0.159 0.000 0.964 114 Q CA -1.493 54.353 55.803 0.072 0.000 0.900 114 Q CB 1.618 30.355 28.738 -0.001 0.000 1.228 114 Q HN 0.186 8.323 8.270 0.136 0.215 0.449 115 K N 7.132 127.236 120.400 -0.493 0.000 2.379 115 K HA -0.097 3.369 4.320 -1.644 -0.132 0.284 115 K C -0.406 175.848 176.600 -0.577 0.000 1.044 115 K CA 0.350 55.936 56.287 -1.168 0.000 0.974 115 K CB 0.308 31.927 32.500 -1.469 0.000 0.962 115 K HN 0.426 8.550 8.250 -0.209 0.000 0.474 116 V N 3.178 122.791 119.914 -0.501 0.000 2.973 116 V HA 0.216 4.198 4.120 -0.229 0.000 0.314 116 V C -1.149 174.790 176.094 -0.258 0.000 1.066 116 V CA -2.086 60.044 62.300 -0.284 0.000 1.021 116 V CB 1.931 33.637 31.823 -0.194 0.000 1.076 116 V HN -0.135 7.699 8.190 -0.593 0.000 0.462 117 E N 1.616 121.717 120.200 -0.165 0.000 2.366 117 E HA -0.058 4.206 4.350 -0.143 0.000 0.266 117 E C -0.634 175.903 176.600 -0.105 0.000 1.015 117 E CA -0.008 56.316 56.400 -0.127 0.000 0.906 117 E CB 0.638 30.287 29.700 -0.085 0.000 0.979 117 E HN 0.141 8.418 8.360 -0.138 0.000 0.443 118 K N 5.085 125.425 120.400 -0.100 0.000 2.402 118 K HA -0.322 4.244 4.320 -0.070 -0.288 0.265 118 K C -0.044 176.534 176.600 -0.037 0.000 0.978 118 K CA 1.587 57.834 56.287 -0.067 0.000 0.913 118 K CB 0.782 33.248 32.500 -0.057 0.000 0.954 118 K HN 0.160 8.343 8.250 -0.112 0.000 0.511 119 N N -1.874 116.817 118.700 -0.015 0.000 2.666 119 N HA -0.492 4.407 4.740 0.018 -0.148 0.249 119 N C -1.116 174.392 175.510 -0.002 0.000 1.063 119 N CA 1.361 54.412 53.050 0.002 0.000 0.750 119 N CB -1.413 37.075 38.487 0.001 0.000 0.992 119 N HN 0.534 8.774 8.380 -0.011 0.134 0.542 120 S N -0.997 114.696 115.700 -0.012 0.000 2.537 120 S HA 0.206 4.670 4.470 -0.010 0.000 0.301 120 S C -1.335 173.261 174.600 -0.007 0.000 1.092 120 S CA -1.327 56.864 58.200 -0.016 0.000 1.048 120 S CB 3.073 66.251 63.200 -0.035 0.000 1.053 120 S HN -0.198 8.351 8.310 -0.018 -0.250 0.501 121 N N 5.498 124.197 118.700 -0.001 0.000 2.444 121 N HA 0.059 4.923 4.740 0.017 -0.114 0.271 121 N C -1.101 174.405 175.510 -0.006 0.000 1.069 121 N CA 0.628 53.683 53.050 0.007 0.000 0.965 121 N CB 0.978 39.475 38.487 0.015 0.000 1.092 121 N HN 0.360 8.738 8.380 -0.003 0.000 0.476 122 Q N 1.404 121.199 119.800 -0.008 0.000 2.394 122 Q HA 0.208 4.534 4.340 -0.022 0.000 0.273 122 Q C -1.394 174.596 176.000 -0.016 0.000 1.089 122 Q CA -2.094 53.696 55.803 -0.021 0.000 0.812 122 Q CB 3.541 32.255 28.738 -0.041 0.000 1.353 122 Q HN -0.135 8.135 8.270 0.001 0.000 0.438 123 L N 4.808 126.020 121.223 -0.018 0.000 2.456 123 L HA 0.085 4.551 4.340 -0.004 -0.128 0.277 123 L C -0.397 176.456 176.870 -0.028 0.000 1.124 123 L CA -0.163 54.668 54.840 -0.015 0.000 0.880 123 L CB -0.513 41.538 42.059 -0.014 0.000 1.192 123 L HN 0.468 8.685 8.230 -0.022 0.000 0.463 124 L N 7.047 128.254 121.223 -0.027 0.000 2.503 124 L HA -0.131 4.173 4.340 -0.060 0.000 0.287 124 L C -0.920 175.917 176.870 -0.055 0.000 1.252 124 L CA 1.670 56.482 54.840 -0.048 0.000 0.835 124 L CB 0.798 42.829 42.059 -0.047 0.000 1.099 124 L HN -0.424 7.798 8.230 -0.013 0.000 0.516 125 S N 2.500 118.155 115.700 -0.076 0.000 2.566 125 S HA 0.171 4.600 4.470 -0.068 0.000 0.298 125 S C -1.562 172.971 174.600 -0.112 0.000 1.083 125 S CA -1.060 57.090 58.200 -0.083 0.000 0.978 125 S CB 2.473 65.624 63.200 -0.082 0.000 1.073 125 S HN -0.126 8.131 8.310 -0.088 0.000 0.491 126 Q N 3.349 123.077 119.800 -0.119 0.000 2.286 126 Q HA -0.138 4.091 4.340 -0.185 0.000 0.267 126 Q C 1.002 176.860 176.000 -0.236 0.000 1.028 126 Q CA 1.289 56.988 55.803 -0.175 0.000 0.901 126 Q CB 0.251 28.899 28.738 -0.149 0.000 1.183 126 Q HN 0.420 8.632 8.270 -0.097 0.000 0.392 127 G N 5.017 113.603 108.800 -0.358 0.000 2.233 127 G HA2 -0.451 3.332 3.960 -0.530 0.000 0.270 127 G HA3 -0.451 3.249 3.960 -0.433 0.000 0.270 127 G C -0.694 174.082 174.900 -0.206 0.000 1.011 127 G CA 0.513 45.374 45.100 -0.399 0.000 0.762 127 G HN 0.403 8.460 8.290 -0.388 0.000 0.511 128 D N -0.046 120.254 120.400 -0.167 0.000 2.335 128 D HA -0.197 4.377 4.640 -0.111 0.000 0.236 128 D C -1.123 175.106 176.300 -0.118 0.000 1.297 128 D CA 1.533 55.457 54.000 -0.126 0.000 0.906 128 D CB 1.347 42.074 40.800 -0.122 0.000 1.164 128 D HN -0.669 7.546 8.370 -0.178 0.048 0.469 129 E N -3.005 117.128 120.200 -0.112 0.000 2.321 129 E HA 0.545 4.951 4.350 -0.131 -0.135 0.278 129 E C -1.044 175.470 176.600 -0.143 0.000 0.902 129 E CA -0.739 55.591 56.400 -0.117 0.000 0.758 129 E CB 3.809 33.462 29.700 -0.078 0.000 1.213 129 E HN 0.045 8.344 8.360 -0.103 0.000 0.426 130 I N 4.744 125.183 120.570 -0.218 0.000 2.378 130 I HA 0.685 4.952 4.170 -0.170 -0.199 0.291 130 I C -0.385 175.604 176.117 -0.214 0.000 0.992 130 I CA -1.490 59.651 61.300 -0.265 0.000 1.154 130 I CB 2.003 39.679 38.000 -0.540 0.000 1.315 130 I HN 0.702 8.651 8.210 -0.242 0.116 0.448 131 T N 9.109 123.623 114.554 -0.067 0.000 2.829 131 T HA 0.712 5.167 4.350 -0.114 -0.173 0.282 131 T C -0.613 174.096 174.700 0.015 0.000 0.990 131 T CA -1.200 60.874 62.100 -0.044 0.000 1.028 131 T CB 0.731 69.593 68.868 -0.010 0.000 0.951 131 T HN 0.946 9.055 8.240 0.022 0.143 0.460 132 V N -2.154 117.692 119.914 -0.114 0.000 3.114 132 V HA 0.546 4.766 4.120 0.167 0.000 0.308 132 V C -0.833 175.165 176.094 -0.159 0.000 1.168 132 V CA -3.442 58.786 62.300 -0.120 0.000 1.015 132 V CB 3.504 34.965 31.823 -0.604 0.000 1.050 132 V HN 0.934 8.910 8.190 -0.156 0.121 0.433 133 G N 0.575 109.352 108.800 -0.040 0.000 2.132 133 G HA2 -0.416 3.585 3.960 0.070 0.000 0.228 133 G HA3 -0.416 3.604 3.960 -0.070 -0.102 0.228 133 G C -0.811 173.997 174.900 -0.155 0.000 1.000 133 G CA 0.203 45.279 45.100 -0.041 0.000 0.693 133 G HN 0.468 8.858 8.290 0.167 0.000 0.515 134 V N -0.551 119.153 119.914 -0.349 0.000 2.763 134 V HA -0.445 3.391 4.120 -0.474 0.000 0.306 134 V C 0.305 176.233 176.094 -0.278 0.000 1.059 134 V CA 2.158 64.123 62.300 -0.558 0.000 1.138 134 V CB 0.283 31.245 31.823 -1.435 0.000 0.940 134 V HN -0.173 7.774 8.190 -0.356 0.030 0.489 135 G N 5.699 114.371 108.800 -0.213 0.000 3.768 135 G HA2 -0.033 3.880 3.960 -0.078 0.000 0.214 135 G HA3 -0.033 3.888 3.960 -0.066 0.000 0.214 135 G C -1.451 173.400 174.900 -0.083 0.000 1.058 135 G CA 0.070 45.109 45.100 -0.101 0.000 0.890 135 G HN 0.111 8.250 8.290 -0.252 0.000 0.393 136 V N 1.596 121.455 119.914 -0.092 0.000 2.656 136 V HA 0.224 4.308 4.120 -0.061 0.000 0.307 136 V C 0.324 176.365 176.094 -0.087 0.000 1.051 136 V CA -1.521 60.736 62.300 -0.071 0.000 0.893 136 V CB 2.137 33.931 31.823 -0.049 0.000 0.999 136 V HN -0.507 7.618 8.190 -0.109 0.000 0.426 137 E N 6.691 126.847 120.200 -0.074 0.000 2.130 137 E HA -0.348 3.946 4.350 -0.094 0.000 0.196 137 E C 1.071 177.629 176.600 -0.070 0.000 0.998 137 E CA 3.269 59.624 56.400 -0.075 0.000 0.806 137 E CB -0.003 29.664 29.700 -0.055 0.000 0.738 137 E HN 0.660 8.984 8.360 -0.060 0.000 0.459 138 S N -4.595 111.072 115.700 -0.056 0.000 2.605 138 S HA 0.004 4.445 4.470 -0.049 0.000 0.217 138 S C -0.507 174.062 174.600 -0.051 0.000 0.958 138 S CA 0.727 58.898 58.200 -0.048 0.000 0.919 138 S CB -0.514 62.665 63.200 -0.035 0.000 0.780 138 S HN -0.122 8.143 8.310 -0.051 0.014 0.507 139 D N 1.111 121.472 120.400 -0.064 0.000 2.538 139 D HA 0.262 4.873 4.640 -0.048 0.000 0.231 139 D C -2.031 174.216 176.300 -0.088 0.000 1.229 139 D CA -0.159 53.804 54.000 -0.061 0.000 0.828 139 D CB 0.567 41.337 40.800 -0.049 0.000 1.035 139 D HN -0.057 8.058 8.370 -0.075 0.209 0.495 140 I N -1.316 119.189 120.570 -0.108 0.000 2.412 140 I HA 0.357 4.583 4.170 -0.160 -0.152 0.296 140 I C -0.945 175.106 176.117 -0.110 0.000 0.987 140 I CA -0.792 60.422 61.300 -0.144 0.000 1.180 140 I CB 2.269 40.152 38.000 -0.195 0.000 1.340 140 I HN -0.798 7.281 8.210 -0.096 0.073 0.455 141 L N 6.402 127.555 121.223 -0.117 0.000 2.362 141 L HA 0.420 4.718 4.340 -0.070 0.000 0.275 141 L C -2.143 174.664 176.870 -0.104 0.000 0.998 141 L CA -1.226 53.560 54.840 -0.090 0.000 0.820 141 L CB 4.065 46.082 42.059 -0.070 0.000 1.270 141 L HN 1.212 9.237 8.230 -0.143 0.118 0.415 142 S N 3.859 119.511 115.700 -0.080 0.000 2.578 142 S HA 0.563 5.110 4.470 -0.115 -0.146 0.301 142 S C -1.538 173.015 174.600 -0.079 0.000 1.091 142 S CA -1.693 56.454 58.200 -0.089 0.000 1.032 142 S CB 1.601 64.760 63.200 -0.069 0.000 1.064 142 S HN 0.258 8.533 8.310 -0.060 0.000 0.508 143 L N 2.529 123.679 121.223 -0.121 0.000 2.376 143 L HA 0.239 4.551 4.340 -0.046 0.000 0.258 143 L C -1.622 175.182 176.870 -0.112 0.000 1.013 143 L CA -0.836 53.935 54.840 -0.114 0.000 0.822 143 L CB 4.602 46.536 42.059 -0.209 0.000 1.388 143 L HN 0.573 8.610 8.230 -0.150 0.103 0.413 144 V N 0.028 119.908 119.914 -0.056 0.000 2.656 144 V HA 0.484 4.727 4.120 -0.072 -0.166 0.307 144 V C -1.286 174.799 176.094 -0.014 0.000 1.051 144 V CA -1.079 61.203 62.300 -0.030 0.000 0.893 144 V CB 3.512 35.364 31.823 0.048 0.000 0.999 144 V HN 0.965 9.030 8.190 -0.021 0.113 0.426 145 I N 5.007 125.543 120.570 -0.057 0.000 2.339 145 I HA 0.257 4.526 4.170 -0.023 -0.113 0.290 145 I C -1.622 174.478 176.117 -0.027 0.000 0.994 145 I CA -0.696 60.572 61.300 -0.053 0.000 1.191 145 I CB 1.440 39.362 38.000 -0.130 0.000 1.343 145 I HN 0.868 8.900 8.210 -0.092 0.123 0.458 146 F N 8.586 128.492 119.950 -0.072 0.000 2.411 146 F HA 0.352 4.850 4.527 -0.049 0.000 0.352 146 F C -1.881 173.878 175.800 -0.068 0.000 1.123 146 F CA -0.734 57.233 58.000 -0.055 0.000 1.044 146 F CB 2.922 41.901 39.000 -0.035 0.000 1.135 146 F HN 1.187 9.484 8.300 0.184 0.114 0.461 147 I N 5.467 126.023 120.570 -0.025 0.000 2.404 147 I HA 0.068 4.233 4.170 -0.007 0.000 0.293 147 I C -1.765 174.386 176.117 0.057 0.000 0.992 147 I CA -1.542 59.753 61.300 -0.008 0.000 1.149 147 I CB 1.649 39.613 38.000 -0.061 0.000 1.315 147 I HN 0.274 8.346 8.210 -0.230 0.000 0.446 148 N N 6.103 124.851 118.700 0.080 0.000 2.479 148 N HA 0.038 4.856 4.740 0.130 0.000 0.285 148 N C 0.070 175.650 175.510 0.117 0.000 1.075 148 N CA -1.318 51.800 53.050 0.114 0.000 0.967 148 N CB 0.921 39.480 38.487 0.120 0.000 1.137 148 N HN 0.014 8.419 8.380 0.041 0.000 0.472 149 D N 2.206 122.664 120.400 0.097 0.000 2.269 149 D HA -0.177 4.515 4.640 0.087 0.000 0.208 149 D C 1.072 177.431 176.300 0.100 0.000 0.963 149 D CA 2.009 56.060 54.000 0.086 0.000 0.864 149 D CB 0.289 41.122 40.800 0.055 0.000 0.936 149 D HN 0.541 8.965 8.370 0.090 0.000 0.505 150 K N -0.753 119.713 120.400 0.111 0.000 2.063 150 K HA -0.294 4.064 4.320 0.064 0.000 0.208 150 K C 1.901 178.573 176.600 0.120 0.000 1.048 150 K CA 3.048 59.394 56.287 0.099 0.000 0.928 150 K CB -0.349 32.210 32.500 0.099 0.000 0.713 150 K HN 0.041 8.321 8.250 0.111 0.037 0.442 151 F N -0.332 119.636 119.950 0.030 0.000 2.126 151 F HA -0.290 4.370 4.527 0.035 -0.113 0.299 151 F C 2.021 177.838 175.800 0.029 0.000 1.096 151 F CA 3.291 61.311 58.000 0.033 0.000 1.255 151 F CB 0.066 39.089 39.000 0.038 0.000 0.997 151 F HN -0.713 7.772 8.300 0.309 0.000 0.479 152 K N -1.750 118.756 120.400 0.176 0.000 2.147 152 K HA -0.405 3.965 4.320 0.084 0.000 0.205 152 K C 2.314 178.910 176.600 -0.007 0.000 1.049 152 K CA 3.184 59.519 56.287 0.081 0.000 0.936 152 K CB -0.505 32.054 32.500 0.098 0.000 0.722 152 K HN -0.366 7.954 8.250 0.243 0.076 0.446 153 Q N -0.307 119.492 119.800 -0.003 0.000 2.050 153 Q HA -0.310 4.024 4.340 -0.010 0.000 0.202 153 Q C 2.109 178.074 176.000 -0.059 0.000 0.980 153 Q CA 3.273 59.064 55.803 -0.019 0.000 0.840 153 Q CB -0.552 28.185 28.738 -0.002 0.000 0.898 153 Q HN -0.265 7.905 8.270 0.030 0.118 0.424 154 C N 0.275 119.509 119.300 -0.109 0.000 2.413 154 C HA -0.308 4.095 4.460 -0.095 0.000 0.276 154 C C 2.275 177.174 174.990 -0.152 0.000 1.236 154 C CA 3.732 62.664 59.018 -0.144 0.000 1.735 154 C CB -1.024 26.583 27.740 -0.222 0.000 2.031 154 C HN -0.482 7.679 8.230 -0.114 0.000 0.474 155 L N -0.063 121.041 121.223 -0.198 0.000 2.017 155 L HA -0.340 3.913 4.340 -0.145 0.000 0.208 155 L C 2.112 178.941 176.870 -0.069 0.000 1.073 155 L CA 3.354 58.110 54.840 -0.140 0.000 0.745 155 L CB -0.603 41.382 42.059 -0.123 0.000 0.894 155 L HN -0.651 7.424 8.230 -0.259 0.000 0.432 156 E N -2.318 117.852 120.200 -0.050 0.000 2.072 156 E HA -0.416 3.923 4.350 -0.019 0.000 0.191 156 E C 2.056 178.639 176.600 -0.028 0.000 0.985 156 E CA 2.359 58.743 56.400 -0.027 0.000 0.801 156 E CB 0.099 29.790 29.700 -0.015 0.000 0.750 156 E HN -0.383 7.943 8.360 -0.056 0.000 0.452 157 Q N -3.915 115.864 119.800 -0.035 0.000 2.291 157 Q HA -0.175 4.152 4.340 -0.021 0.000 0.205 157 Q C 0.613 176.594 176.000 -0.031 0.000 0.970 157 Q CA 1.861 57.647 55.803 -0.030 0.000 0.876 157 Q CB 0.700 29.419 28.738 -0.032 0.000 0.935 157 Q HN -0.010 8.122 8.270 -0.044 0.112 0.455 158 N N -1.133 117.542 118.700 -0.041 0.000 2.623 158 N HA 0.145 4.868 4.740 -0.028 0.000 0.256 158 N C -1.767 173.724 175.510 -0.031 0.000 1.045 158 N CA -0.433 52.595 53.050 -0.037 0.000 0.863 158 N CB 1.181 39.639 38.487 -0.047 0.000 1.182 158 N HN -0.381 7.814 8.380 -0.052 0.154 0.523 159 K N 2.478 122.866 120.400 -0.020 0.000 2.118 159 K HA -0.006 4.305 4.320 -0.015 0.000 0.264 159 K C -0.360 176.233 176.600 -0.011 0.000 1.000 159 K CA -0.391 55.887 56.287 -0.014 0.000 0.929 159 K CB 1.004 33.499 32.500 -0.009 0.000 1.021 159 K HN 0.062 8.302 8.250 -0.018 0.000 0.463 160 V N -0.592 119.318 119.914 -0.006 0.000 2.572 160 V HA -0.036 4.081 4.120 -0.004 0.000 0.291 160 V C 0.393 176.486 176.094 -0.002 0.000 1.039 160 V CA -0.737 61.561 62.300 -0.003 0.000 1.055 160 V CB 0.134 31.959 31.823 0.002 0.000 0.969 160 V HN 0.059 8.247 8.190 -0.005 0.000 0.482 161 D N 3.190 123.589 120.400 -0.001 0.000 10.944 161 D HA -0.285 4.354 4.640 -0.001 0.000 0.358 161 D C -1.123 175.176 176.300 -0.002 0.000 3.120 161 D CA 1.187 55.187 54.000 -0.001 0.000 2.629 161 D CB 0.969 41.769 40.800 0.001 0.000 1.169 161 D HN -0.004 8.365 8.370 -0.002 0.000 0.937 162 R N -3.476 117.023 120.500 -0.001 0.000 2.855 162 R HA -0.284 4.056 4.340 -0.001 0.000 0.288 162 R C -1.166 175.132 176.300 -0.003 0.000 0.942 162 R CA 0.204 56.303 56.100 -0.002 0.000 0.705 162 R CB -0.938 29.361 30.300 -0.001 0.000 1.791 162 R HN -0.003 8.267 8.270 -0.001 0.000 0.478 163 I N -4.106 116.462 120.570 -0.003 0.000 2.474 163 I HA 0.162 4.328 4.170 -0.005 0.000 0.287 163 I C -0.094 176.021 176.117 -0.004 0.000 1.048 163 I CA -0.198 61.099 61.300 -0.004 0.000 1.383 163 I CB 0.532 38.530 38.000 -0.004 0.000 1.412 163 I HN -0.155 8.053 8.210 -0.002 0.000 0.531 164 R N 0.000 120.497 120.500 -0.004 0.000 2.786 164 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 164 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 164 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 164 R HN 0.000 8.267 8.270 -0.006 0.000 0.535