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 2nwf_1_A DATA FIRST_RESID 47 DATA SEQUENCE LASIFVDVSS VEPGVQLTVK FLGKPIFIRR RTEADIELGR SVQLGQLVDT DATA SEQUENCE NARNANIDAG AEATDQNRTL DEAGEWLVMW GVCTHLGcVP IGGVSGDFGG DATA SEQUENCE WFCPcHGSHW DSAGRIRKGP APENLPIPLA KFIDETTIQL G 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 47 L HA 0.000 4.376 4.340 0.059 0.000 0.249 47 L C 0.000 176.926 176.870 0.093 0.000 1.165 47 L CA 0.000 54.885 54.840 0.075 0.000 0.813 47 L CB 0.000 42.110 42.059 0.086 0.000 0.961 48 A N -1.337 121.538 122.820 0.091 0.000 2.015 48 A HA -0.038 4.349 4.320 0.112 0.000 0.219 48 A C 0.030 177.740 177.584 0.210 0.000 1.163 48 A CA 0.926 53.040 52.037 0.129 0.000 0.646 48 A CB 0.308 19.367 19.000 0.098 0.000 0.806 48 A HN 0.308 8.505 8.150 0.078 0.000 0.448 49 S N -1.114 114.648 115.700 0.103 0.000 2.558 49 S HA -0.011 4.560 4.470 -0.113 -0.168 0.291 49 S C -0.346 174.076 174.600 -0.297 0.000 1.306 49 S CA 0.880 59.002 58.200 -0.130 0.000 1.056 49 S CB 0.551 63.599 63.200 -0.253 0.000 0.836 49 S HN -0.555 7.808 8.310 0.088 0.000 0.504 50 I N -1.336 118.838 120.570 -0.660 0.000 3.067 50 I HA 0.456 4.444 4.170 -0.303 0.000 0.312 50 I C -2.387 173.097 176.117 -1.055 0.000 1.073 50 I CA -1.926 59.022 61.300 -0.586 0.000 1.016 50 I CB 3.444 41.276 38.000 -0.280 0.000 1.227 50 I HN 0.071 7.796 8.210 -0.808 0.000 0.456 51 F N 0.374 120.224 119.950 -0.168 0.000 2.553 51 F HA 0.487 5.042 4.527 -0.208 -0.152 0.335 51 F C -0.474 175.230 175.800 -0.159 0.000 1.148 51 F CA -1.265 56.634 58.000 -0.168 0.000 0.963 51 F CB 2.003 40.934 39.000 -0.116 0.000 1.217 51 F HN -0.088 8.198 8.300 -0.023 0.000 0.441 52 V N 5.942 125.788 119.914 -0.113 0.000 2.370 52 V HA 0.120 4.196 4.120 -0.073 0.000 0.283 52 V C -1.343 174.688 176.094 -0.105 0.000 1.023 52 V CA -1.138 61.090 62.300 -0.120 0.000 0.857 52 V CB 1.697 33.404 31.823 -0.194 0.000 0.985 52 V HN 0.645 8.721 8.190 -0.190 0.000 0.443 53 D N 7.388 127.760 120.400 -0.047 0.000 2.338 53 D HA 0.051 4.825 4.640 -0.037 -0.156 0.255 53 D C 0.790 177.077 176.300 -0.022 0.000 1.237 53 D CA -0.272 53.710 54.000 -0.029 0.000 0.883 53 D CB -0.302 40.498 40.800 0.001 0.000 1.087 53 D HN 0.423 8.777 8.370 -0.027 0.000 0.485 54 V N 1.492 121.382 119.914 -0.040 0.000 3.376 54 V HA 0.340 4.504 4.120 0.074 0.000 0.313 54 V C 0.785 176.962 176.094 0.137 0.000 1.393 54 V CA -0.735 61.581 62.300 0.027 0.000 1.125 54 V CB -0.829 30.909 31.823 -0.142 0.000 1.037 54 V HN 0.450 8.597 8.190 -0.071 0.000 0.440 55 S N 2.594 118.350 115.700 0.094 0.000 2.442 55 S HA -0.301 4.251 4.470 0.138 0.000 0.236 55 S C 0.932 175.608 174.600 0.126 0.000 1.007 55 S CA 2.814 61.082 58.200 0.113 0.000 0.965 55 S CB -0.030 63.211 63.200 0.068 0.000 0.773 55 S HN -0.174 8.441 8.310 0.058 -0.270 0.504 56 S N -0.157 115.612 115.700 0.115 0.000 2.557 56 S HA 0.118 4.641 4.470 0.088 0.000 0.223 56 S C -0.995 173.674 174.600 0.115 0.000 0.969 56 S CA -0.396 57.862 58.200 0.097 0.000 0.927 56 S CB 0.474 63.713 63.200 0.066 0.000 0.806 56 S HN -0.223 8.119 8.310 0.107 0.032 0.489 57 V N 4.521 124.544 119.914 0.182 0.000 2.427 57 V HA -0.127 4.067 4.120 0.123 0.000 0.268 57 V C -0.755 175.411 176.094 0.120 0.000 1.046 57 V CA 0.490 62.897 62.300 0.180 0.000 0.970 57 V CB -0.371 31.640 31.823 0.313 0.000 1.001 57 V HN -0.775 7.556 8.190 0.235 0.000 0.476 58 E N 8.140 128.367 120.200 0.045 0.000 2.280 58 E HA 0.334 4.689 4.350 0.008 0.000 0.264 58 E C -2.066 174.498 176.600 -0.059 0.000 1.064 58 E CA -3.164 53.236 56.400 -0.000 0.000 0.900 58 E CB 0.155 29.856 29.700 0.002 0.000 1.123 58 E HN 0.335 8.720 8.360 0.041 0.000 0.418 59 P HA -0.416 4.013 4.420 -0.170 -0.111 0.265 59 P C 0.197 177.444 177.300 -0.087 0.000 1.193 59 P CA 1.201 64.231 63.100 -0.116 0.000 0.765 59 P CB 0.029 31.672 31.700 -0.096 0.000 0.823 60 G N 3.066 111.808 108.800 -0.098 0.000 2.159 60 G HA2 -0.452 3.455 3.960 -0.087 0.000 0.256 60 G HA3 -0.452 3.463 3.960 -0.074 0.000 0.256 60 G C -1.129 173.730 174.900 -0.068 0.000 0.977 60 G CA 0.265 45.316 45.100 -0.081 0.000 0.652 60 G HN 0.519 8.738 8.290 -0.118 0.000 0.531 61 V N 1.820 121.701 119.914 -0.055 0.000 2.513 61 V HA 0.134 4.234 4.120 -0.033 0.000 0.299 61 V C -1.940 174.154 176.094 0.001 0.000 1.035 61 V CA -1.040 61.245 62.300 -0.026 0.000 0.889 61 V CB 1.978 33.799 31.823 -0.003 0.000 0.988 61 V HN -0.583 7.525 8.190 -0.065 0.043 0.440 62 Q N 6.146 125.949 119.800 0.005 0.000 2.307 62 Q HA 0.435 5.005 4.340 0.084 -0.179 0.262 62 Q C -1.093 174.931 176.000 0.039 0.000 0.961 62 Q CA -1.400 54.426 55.803 0.039 0.000 0.882 62 Q CB 1.830 30.570 28.738 0.002 0.000 1.264 62 Q HN 0.283 8.542 8.270 -0.018 0.000 0.446 63 L N 8.609 129.883 121.223 0.085 0.000 2.264 63 L HA 0.347 4.723 4.340 0.059 0.000 0.289 63 L C -1.187 175.738 176.870 0.090 0.000 1.044 63 L CA -0.668 54.219 54.840 0.078 0.000 0.807 63 L CB 1.377 43.492 42.059 0.092 0.000 1.192 63 L HN 0.758 9.060 8.230 0.120 0.000 0.425 64 T N 6.576 121.181 114.554 0.085 0.000 2.758 64 T HA 0.654 5.345 4.350 0.218 -0.210 0.285 64 T C -0.983 173.781 174.700 0.106 0.000 0.981 64 T CA -0.555 61.634 62.100 0.149 0.000 0.965 64 T CB 0.864 69.832 68.868 0.167 0.000 0.927 64 T HN 0.129 8.408 8.240 0.065 0.000 0.448 65 V N 1.959 121.927 119.914 0.089 0.000 2.864 65 V HA 0.634 4.786 4.120 0.054 0.000 0.314 65 V C -2.206 173.934 176.094 0.077 0.000 1.073 65 V CA -2.969 59.360 62.300 0.048 0.000 0.956 65 V CB 3.100 34.911 31.823 -0.019 0.000 1.023 65 V HN 0.631 8.880 8.190 0.097 0.000 0.435 66 K N 4.569 125.026 120.400 0.093 0.000 2.183 66 K HA 0.428 5.012 4.320 0.147 -0.176 0.274 66 K C -1.652 175.076 176.600 0.213 0.000 1.009 66 K CA -1.032 55.336 56.287 0.135 0.000 0.888 66 K CB 1.783 34.346 32.500 0.105 0.000 1.078 66 K HN 0.180 8.479 8.250 0.081 0.000 0.459 67 F N 6.930 126.911 119.950 0.051 0.000 2.588 67 F HA 0.248 4.791 4.527 0.026 0.000 0.314 67 F C -1.626 174.294 175.800 0.200 0.000 1.134 67 F CA -0.576 57.458 58.000 0.057 0.000 0.961 67 F CB 3.254 42.211 39.000 -0.072 0.000 1.239 67 F HN 0.378 8.862 8.300 0.306 0.000 0.448 68 L N 5.486 126.489 121.223 -0.368 0.000 3.737 68 L HA -0.443 3.713 4.340 -0.308 0.000 0.418 68 L C 0.258 177.056 176.870 -0.119 0.000 1.216 68 L CA 0.716 55.361 54.840 -0.326 0.000 0.915 68 L CB -1.608 40.178 42.059 -0.456 0.000 1.834 68 L HN 0.806 8.802 8.230 -0.390 0.000 0.943 69 G N -5.702 103.079 108.800 -0.031 0.000 2.179 69 G HA2 -0.355 3.608 3.960 0.006 0.000 0.260 69 G HA3 -0.355 3.581 3.960 -0.040 0.000 0.260 69 G C -1.187 173.730 174.900 0.029 0.000 0.977 69 G CA -0.151 44.944 45.100 -0.008 0.000 0.641 69 G HN 0.194 8.464 8.290 -0.008 0.015 0.533 70 K N -0.360 120.106 120.400 0.109 0.000 2.482 70 K HA 0.478 4.845 4.320 0.078 0.000 0.257 70 K C -2.833 173.903 176.600 0.226 0.000 0.969 70 K CA -3.364 53.008 56.287 0.141 0.000 0.842 70 K CB 2.237 34.794 32.500 0.094 0.000 1.359 70 K HN -0.537 7.668 8.250 0.170 0.147 0.441 71 P HA 0.335 5.134 4.420 0.136 -0.297 0.276 71 P C -1.140 176.163 177.300 0.005 0.000 1.230 71 P CA -0.376 62.792 63.100 0.113 0.000 0.776 71 P CB 0.614 32.399 31.700 0.142 0.000 0.888 72 I N 1.930 122.475 120.570 -0.041 0.000 2.354 72 I HA 0.356 4.445 4.170 -0.377 -0.146 0.292 72 I C -0.948 175.208 176.117 0.064 0.000 0.989 72 I CA -1.467 59.699 61.300 -0.224 0.000 1.188 72 I CB 1.860 39.627 38.000 -0.388 0.000 1.342 72 I HN 0.752 8.976 8.210 0.023 0.000 0.457 73 F N 6.554 126.417 119.950 -0.145 0.000 2.410 73 F HA 0.396 5.040 4.527 -0.010 -0.123 0.349 73 F C -0.524 175.242 175.800 -0.057 0.000 1.117 73 F CA -3.296 54.663 58.000 -0.068 0.000 1.104 73 F CB 0.636 39.575 39.000 -0.101 0.000 1.122 73 F HN 0.590 8.805 8.300 -0.142 0.000 0.483 74 I N 3.541 124.228 120.570 0.196 0.000 2.428 74 I HA 0.279 4.697 4.170 0.171 -0.145 0.279 74 I C -1.816 174.442 176.117 0.235 0.000 1.040 74 I CA -0.905 60.505 61.300 0.183 0.000 1.171 74 I CB 1.421 39.501 38.000 0.134 0.000 1.312 74 I HN 0.948 9.274 8.210 0.193 0.000 0.470 75 R N 7.706 128.352 120.500 0.245 0.000 2.294 75 R HA 0.483 5.069 4.340 0.143 -0.160 0.319 75 R C -1.844 174.487 176.300 0.052 0.000 0.984 75 R CA -1.789 54.421 56.100 0.184 0.000 0.861 75 R CB 3.063 33.538 30.300 0.293 0.000 1.104 75 R HN 0.606 9.026 8.270 0.250 0.000 0.451 76 R N 8.149 128.571 120.500 -0.130 0.000 2.220 76 R HA 0.465 4.547 4.340 -0.770 -0.204 0.340 76 R C -0.740 175.395 176.300 -0.276 0.000 1.076 76 R CA -0.797 55.002 56.100 -0.501 0.000 0.920 76 R CB 0.772 30.666 30.300 -0.676 0.000 1.062 76 R HN 0.067 8.295 8.270 -0.071 0.000 0.469 77 R N 7.470 127.832 120.500 -0.230 0.000 2.594 77 R HA 0.067 4.474 4.340 -0.070 -0.109 0.272 77 R C 0.565 176.789 176.300 -0.126 0.000 1.074 77 R CA 0.526 56.559 56.100 -0.111 0.000 1.105 77 R CB 0.860 31.136 30.300 -0.041 0.000 1.008 77 R HN 0.325 8.430 8.270 -0.276 0.000 0.472 78 T N 1.518 116.021 114.554 -0.084 0.000 2.788 78 T HA 0.071 4.370 4.350 -0.085 0.000 0.287 78 T C 1.161 175.829 174.700 -0.054 0.000 1.007 78 T CA -1.318 60.738 62.100 -0.074 0.000 1.005 78 T CB 1.807 70.638 68.868 -0.061 0.000 1.012 78 T HN 0.172 8.684 8.240 -0.071 -0.315 0.530 79 E N 1.443 121.615 120.200 -0.046 0.000 2.153 79 E HA -0.381 3.951 4.350 -0.030 0.000 0.194 79 E C 2.522 179.111 176.600 -0.018 0.000 0.988 79 E CA 3.795 60.177 56.400 -0.031 0.000 0.811 79 E CB -0.753 28.931 29.700 -0.027 0.000 0.746 79 E HN 0.594 8.925 8.360 -0.048 0.000 0.466 80 A N 0.448 123.256 122.820 -0.021 0.000 1.877 80 A HA -0.271 4.044 4.320 -0.007 0.000 0.216 80 A C 1.712 179.296 177.584 -0.000 0.000 1.186 80 A CA 3.144 55.174 52.037 -0.012 0.000 0.620 80 A CB -0.725 18.263 19.000 -0.020 0.000 0.822 80 A HN -0.253 7.876 8.150 -0.027 0.005 0.443 81 D N -0.712 119.685 120.400 -0.006 0.000 2.123 81 D HA -0.279 4.376 4.640 0.026 0.000 0.196 81 D C 2.658 178.981 176.300 0.038 0.000 0.992 81 D CA 3.695 57.705 54.000 0.017 0.000 0.833 81 D CB -0.327 40.478 40.800 0.008 0.000 0.954 81 D HN -0.493 7.866 8.370 -0.020 0.000 0.455 82 I N -0.165 120.417 120.570 0.020 0.000 2.163 82 I HA -0.528 3.667 4.170 0.041 0.000 0.240 82 I C 1.666 177.802 176.117 0.033 0.000 1.081 82 I CA 4.347 65.663 61.300 0.027 0.000 1.353 82 I CB 0.044 38.047 38.000 0.005 0.000 1.054 82 I HN -0.324 7.888 8.210 0.003 0.000 0.407 83 E N 0.122 120.336 120.200 0.022 0.000 2.077 83 E HA -0.386 3.979 4.350 0.025 0.000 0.193 83 E C 2.566 179.188 176.600 0.037 0.000 0.989 83 E CA 3.215 59.630 56.400 0.025 0.000 0.800 83 E CB 0.186 29.895 29.700 0.015 0.000 0.746 83 E HN -0.642 7.726 8.360 0.014 0.000 0.452 84 L N -1.044 120.204 121.223 0.042 0.000 2.042 84 L HA -0.210 4.162 4.340 0.053 0.000 0.210 84 L C 2.713 179.631 176.870 0.079 0.000 1.076 84 L CA 2.876 57.752 54.840 0.059 0.000 0.749 84 L CB -0.280 41.817 42.059 0.063 0.000 0.893 84 L HN -0.104 8.148 8.230 0.036 0.000 0.432 85 G N -2.060 106.791 108.800 0.086 0.000 2.418 85 G HA2 -0.314 3.716 3.960 0.116 0.000 0.217 85 G HA3 -0.314 3.890 3.960 0.103 -0.182 0.217 85 G C 1.305 176.252 174.900 0.078 0.000 1.158 85 G CA 1.755 46.914 45.100 0.099 0.000 0.771 85 G HN -0.194 8.144 8.290 0.080 0.000 0.545 86 R N -2.360 118.178 120.500 0.062 0.000 2.276 86 R HA -0.137 4.234 4.340 0.052 0.000 0.203 86 R C 0.622 176.950 176.300 0.047 0.000 1.017 86 R CA 1.465 57.596 56.100 0.051 0.000 1.010 86 R CB 0.179 30.503 30.300 0.041 0.000 0.900 86 R HN -0.366 7.938 8.270 0.058 0.000 0.469 87 S N -3.754 111.977 115.700 0.051 0.000 2.528 87 S HA -0.075 4.419 4.470 0.039 0.000 0.219 87 S C 0.565 175.196 174.600 0.052 0.000 0.985 87 S CA 0.290 58.518 58.200 0.046 0.000 0.914 87 S CB 1.109 64.336 63.200 0.045 0.000 0.776 87 S HN -0.571 7.490 8.310 0.057 0.282 0.526 88 V N 3.967 123.919 119.914 0.063 0.000 2.530 88 V HA -0.086 4.216 4.120 0.066 -0.142 0.282 88 V C -0.262 175.862 176.094 0.050 0.000 1.048 88 V CA 0.477 62.815 62.300 0.064 0.000 0.997 88 V CB 0.103 31.973 31.823 0.078 0.000 0.987 88 V HN -0.986 7.202 8.190 0.067 0.042 0.477 89 Q N 5.753 125.579 119.800 0.043 0.000 2.259 89 Q HA 0.159 4.519 4.340 0.033 0.000 0.246 89 Q C 1.602 177.620 176.000 0.031 0.000 0.920 89 Q CA -1.093 54.730 55.803 0.034 0.000 0.895 89 Q CB 1.310 30.066 28.738 0.029 0.000 1.220 89 Q HN 0.119 8.763 8.270 0.044 -0.347 0.439 90 L N 3.613 124.852 121.223 0.028 0.000 2.081 90 L HA -0.333 4.023 4.340 0.027 0.000 0.212 90 L C 2.295 179.176 176.870 0.018 0.000 1.080 90 L CA 2.946 57.801 54.840 0.024 0.000 0.754 90 L CB -0.729 41.344 42.059 0.023 0.000 0.893 90 L HN 0.555 8.802 8.230 0.027 0.000 0.433 91 G N -3.988 104.823 108.800 0.017 0.000 2.498 91 G HA2 -0.214 3.753 3.960 0.011 0.000 0.219 91 G HA3 -0.214 3.754 3.960 0.014 0.000 0.219 91 G C 0.663 175.570 174.900 0.011 0.000 1.119 91 G CA 0.909 46.017 45.100 0.013 0.000 0.766 91 G HN 0.029 8.323 8.290 0.019 0.008 0.552 92 Q N -1.764 118.045 119.800 0.015 0.000 2.424 92 Q HA -0.028 4.320 4.340 0.013 0.000 0.204 92 Q C 0.119 176.114 176.000 -0.007 0.000 0.933 92 Q CA 0.086 55.897 55.803 0.013 0.000 0.929 92 Q CB 0.673 29.429 28.738 0.031 0.000 1.037 92 Q HN -0.544 7.582 8.270 0.020 0.155 0.511 93 L N -1.095 120.124 121.223 -0.007 0.000 2.349 93 L HA -0.139 4.174 4.340 -0.044 0.000 0.275 93 L C 0.368 177.219 176.870 -0.031 0.000 1.115 93 L CA -0.044 54.783 54.840 -0.022 0.000 0.820 93 L CB 0.357 42.416 42.059 0.001 0.000 1.135 93 L HN -0.718 7.367 8.230 0.003 0.146 0.445 94 V N 0.905 120.785 119.914 -0.057 0.000 2.358 94 V HA -0.276 3.816 4.120 -0.047 0.000 0.246 94 V C 0.181 176.262 176.094 -0.023 0.000 1.047 94 V CA 2.413 64.682 62.300 -0.052 0.000 1.035 94 V CB 0.356 32.126 31.823 -0.089 0.000 0.658 94 V HN 0.327 8.467 8.190 -0.082 0.000 0.452 95 D N -1.429 118.967 120.400 -0.007 0.000 2.462 95 D HA 0.119 4.766 4.640 0.012 0.000 0.245 95 D C 0.079 176.394 176.300 0.023 0.000 1.122 95 D CA -0.940 53.070 54.000 0.015 0.000 0.864 95 D CB 0.800 41.622 40.800 0.037 0.000 1.098 95 D HN -0.218 8.147 8.370 -0.009 0.000 0.541 96 T N 0.608 115.174 114.554 0.019 0.000 3.129 96 T HA -0.112 4.253 4.350 0.025 0.000 0.251 96 T C -0.274 174.443 174.700 0.028 0.000 1.117 96 T CA -0.044 62.070 62.100 0.023 0.000 1.034 96 T CB 0.109 68.987 68.868 0.017 0.000 0.968 96 T HN 0.075 8.324 8.240 0.015 0.000 0.526 97 N N 2.408 121.126 118.700 0.030 0.000 2.479 97 N HA -0.010 4.889 4.740 0.028 -0.142 0.285 97 N C -0.274 175.259 175.510 0.039 0.000 1.075 97 N CA -0.116 52.952 53.050 0.031 0.000 0.967 97 N CB 1.770 40.273 38.487 0.027 0.000 1.137 97 N HN -0.682 7.969 8.380 0.030 -0.253 0.472 98 A N 4.319 127.162 122.820 0.037 0.000 2.070 98 A HA -0.178 4.170 4.320 0.046 0.000 0.220 98 A C 0.148 177.757 177.584 0.042 0.000 1.159 98 A CA 1.721 53.783 52.037 0.041 0.000 0.656 98 A CB 0.468 19.491 19.000 0.038 0.000 0.800 98 A HN 0.575 8.745 8.150 0.034 0.000 0.453 99 R N -6.752 113.771 120.500 0.039 0.000 3.416 99 R HA -0.430 3.933 4.340 0.037 0.000 0.263 99 R C -2.095 174.233 176.300 0.046 0.000 1.053 99 R CA 0.061 56.186 56.100 0.041 0.000 0.705 99 R CB -3.396 26.931 30.300 0.045 0.000 1.124 99 R HN -0.030 8.577 8.270 0.036 -0.316 0.444 100 N N -2.737 115.988 118.700 0.041 0.000 2.483 100 N HA 0.246 5.011 4.740 0.042 0.000 0.267 100 N C 0.179 175.713 175.510 0.040 0.000 0.998 100 N CA -1.385 51.689 53.050 0.040 0.000 0.918 100 N CB 2.073 40.581 38.487 0.034 0.000 1.215 100 N HN -0.434 7.968 8.380 0.037 0.000 0.500 101 A N 6.882 129.732 122.820 0.051 0.000 2.125 101 A HA -0.135 4.215 4.320 0.049 0.000 0.219 101 A C 0.350 177.954 177.584 0.033 0.000 1.156 101 A CA 2.238 54.306 52.037 0.051 0.000 0.671 101 A CB -0.142 18.905 19.000 0.079 0.000 0.794 101 A HN 0.241 8.428 8.150 0.061 0.000 0.459 102 N N -3.340 115.375 118.700 0.024 0.000 2.422 102 N HA -0.031 4.718 4.740 0.015 0.000 0.181 102 N C -0.244 175.279 175.510 0.022 0.000 1.080 102 N CA 1.269 54.330 53.050 0.018 0.000 0.893 102 N CB 1.203 39.697 38.487 0.012 0.000 0.973 102 N HN -0.272 8.394 8.380 0.024 -0.272 0.456 103 I N -4.731 115.854 120.570 0.025 0.000 3.322 103 I HA 0.421 4.605 4.170 0.023 0.000 0.313 103 I C -1.746 174.385 176.117 0.023 0.000 1.129 103 I CA -2.022 59.292 61.300 0.024 0.000 0.963 103 I CB 2.057 40.073 38.000 0.027 0.000 1.273 103 I HN -0.713 7.472 8.210 0.026 0.040 0.473 104 D N -0.095 120.317 120.400 0.021 0.000 2.525 104 D HA -0.122 4.529 4.640 0.018 0.000 0.235 104 D C 0.944 177.257 176.300 0.020 0.000 1.137 104 D CA 0.531 54.543 54.000 0.019 0.000 0.868 104 D CB 1.437 42.248 40.800 0.018 0.000 1.180 104 D HN -0.078 8.305 8.370 0.021 0.000 0.465 105 A N 5.683 128.514 122.820 0.018 0.000 2.172 105 A HA -0.118 4.215 4.320 0.021 0.000 0.216 105 A C 0.532 178.127 177.584 0.018 0.000 1.154 105 A CA 1.613 53.661 52.037 0.018 0.000 0.701 105 A CB 0.084 19.093 19.000 0.015 0.000 0.789 105 A HN 0.336 8.496 8.150 0.017 0.000 0.465 106 G N -3.352 105.458 108.800 0.017 0.000 3.189 106 G HA2 0.166 4.135 3.960 0.016 0.000 0.225 106 G HA3 0.166 4.135 3.960 0.015 0.000 0.225 106 G C -0.567 174.344 174.900 0.019 0.000 1.159 106 G CA -1.055 44.054 45.100 0.016 0.000 0.763 106 G HN -0.481 8.102 8.290 0.016 -0.284 0.549 107 A N 1.350 124.183 122.820 0.022 0.000 2.483 107 A HA -0.037 4.296 4.320 0.023 0.000 0.238 107 A C -0.665 176.934 177.584 0.026 0.000 1.070 107 A CA 0.117 52.169 52.037 0.024 0.000 0.770 107 A CB 0.735 19.752 19.000 0.027 0.000 1.008 107 A HN -0.587 7.522 8.150 0.022 0.054 0.497 108 E N 1.159 121.374 120.200 0.026 0.000 2.366 108 E HA 0.109 4.652 4.350 0.027 -0.176 0.266 108 E C 0.819 177.439 176.600 0.034 0.000 1.051 108 E CA 0.024 56.441 56.400 0.028 0.000 0.884 108 E CB 0.893 30.609 29.700 0.026 0.000 1.006 108 E HN 0.313 8.689 8.360 0.025 0.000 0.417 109 A N 6.482 129.325 122.820 0.038 0.000 2.810 109 A HA 0.100 4.449 4.320 0.048 0.000 0.247 109 A C -0.852 176.762 177.584 0.050 0.000 1.576 109 A CA -0.868 51.196 52.037 0.046 0.000 1.294 109 A CB -1.412 17.618 19.000 0.051 0.000 0.976 109 A HN 0.502 8.577 8.150 0.035 0.096 0.631 110 T N -1.819 112.763 114.554 0.045 0.000 2.856 110 T HA -0.126 4.253 4.350 0.048 0.000 0.306 110 T C 1.109 175.843 174.700 0.057 0.000 1.062 110 T CA -0.286 61.843 62.100 0.048 0.000 1.083 110 T CB 1.365 70.257 68.868 0.041 0.000 0.984 110 T HN -0.675 7.504 8.240 0.041 0.086 0.542 111 D N 1.827 122.263 120.400 0.061 0.000 2.149 111 D HA -0.380 4.308 4.640 0.079 0.000 0.198 111 D C 2.252 178.592 176.300 0.067 0.000 0.990 111 D CA 4.231 58.273 54.000 0.070 0.000 0.839 111 D CB 0.016 40.858 40.800 0.069 0.000 0.948 111 D HN 0.632 9.036 8.370 0.058 0.000 0.460 112 Q N -2.776 117.058 119.800 0.057 0.000 2.170 112 Q HA -0.243 4.133 4.340 0.060 0.000 0.203 112 Q C 2.083 178.117 176.000 0.057 0.000 0.976 112 Q CA 3.006 58.843 55.803 0.056 0.000 0.858 112 Q CB -0.158 28.608 28.738 0.046 0.000 0.907 112 Q HN 0.192 8.484 8.270 0.052 0.009 0.433 113 N N -2.820 115.911 118.700 0.053 0.000 2.383 113 N HA -0.008 4.761 4.740 0.049 0.000 0.192 113 N C 0.193 175.735 175.510 0.053 0.000 1.141 113 N CA 1.184 54.264 53.050 0.050 0.000 0.851 113 N CB -0.368 38.145 38.487 0.043 0.000 0.976 113 N HN -0.637 7.664 8.380 0.051 0.109 0.465 114 R N -3.989 116.548 120.500 0.063 0.000 2.404 114 R HA 0.338 4.710 4.340 0.053 0.000 0.237 114 R C -0.922 175.423 176.300 0.075 0.000 0.907 114 R CA -1.049 55.089 56.100 0.064 0.000 1.063 114 R CB 1.623 31.967 30.300 0.073 0.000 1.134 114 R HN -0.309 7.823 8.270 0.067 0.178 0.529 115 T N -4.186 110.423 114.554 0.091 0.000 2.942 115 T HA 0.401 4.928 4.350 0.135 -0.096 0.289 115 T C -0.189 174.594 174.700 0.137 0.000 1.044 115 T CA -2.094 60.082 62.100 0.128 0.000 1.023 115 T CB 3.194 72.147 68.868 0.142 0.000 1.123 115 T HN -0.907 7.385 8.240 0.086 0.000 0.512 116 L N -1.270 120.072 121.223 0.199 0.000 2.240 116 L HA -0.067 4.354 4.340 0.134 0.000 0.211 116 L C 0.003 176.991 176.870 0.197 0.000 1.106 116 L CA 1.749 56.706 54.840 0.196 0.000 0.793 116 L CB 0.248 42.460 42.059 0.255 0.000 0.927 116 L HN 0.127 8.510 8.230 0.255 0.000 0.446 117 D N -4.323 116.212 120.400 0.225 0.000 2.269 117 D HA 0.128 4.840 4.640 0.120 0.000 0.244 117 D C 0.473 176.841 176.300 0.112 0.000 0.992 117 D CA -1.546 52.552 54.000 0.163 0.000 0.894 117 D CB 1.686 42.615 40.800 0.215 0.000 1.248 117 D HN -0.602 7.899 8.370 0.262 0.027 0.468 118 E N 1.295 121.539 120.200 0.072 0.000 2.153 118 E HA -0.418 3.965 4.350 0.056 0.000 0.194 118 E C 1.563 178.193 176.600 0.050 0.000 0.988 118 E CA 2.983 59.415 56.400 0.054 0.000 0.811 118 E CB -0.075 29.647 29.700 0.036 0.000 0.746 118 E HN 0.486 8.881 8.360 0.060 0.000 0.466 119 A N -3.080 119.771 122.820 0.052 0.000 2.121 119 A HA -0.073 4.262 4.320 0.026 0.000 0.218 119 A C 0.614 178.218 177.584 0.034 0.000 1.154 119 A CA 0.820 52.878 52.037 0.036 0.000 0.679 119 A CB -0.540 18.477 19.000 0.029 0.000 0.795 119 A HN -0.062 8.110 8.150 0.058 0.014 0.458 120 G N -2.190 106.647 108.800 0.061 0.000 2.143 120 G HA2 -0.338 3.671 3.960 0.082 0.000 0.249 120 G HA3 -0.338 3.647 3.960 0.043 0.000 0.249 120 G C 1.050 175.958 174.900 0.014 0.000 0.981 120 G CA 0.846 45.980 45.100 0.055 0.000 0.665 120 G HN -0.481 7.758 8.290 0.088 0.103 0.528 121 E N 0.464 120.637 120.200 -0.044 0.000 2.216 121 E HA -0.176 4.031 4.350 -0.238 0.000 0.192 121 E C -0.673 175.695 176.600 -0.387 0.000 0.988 121 E CA 1.857 58.086 56.400 -0.285 0.000 0.834 121 E CB 0.689 30.086 29.700 -0.506 0.000 0.772 121 E HN -0.248 8.402 8.360 0.004 -0.288 0.479 122 W N -1.476 119.893 121.300 0.115 0.000 2.299 122 W HA 0.221 5.090 4.660 0.141 -0.124 0.319 122 W C -1.704 174.880 176.519 0.109 0.000 1.008 122 W CA -1.302 56.132 57.345 0.149 0.000 1.384 122 W CB 0.957 30.584 29.460 0.278 0.000 1.220 122 W HN -0.134 8.525 8.180 0.260 -0.323 0.402 123 L N 5.714 127.097 121.223 0.266 0.000 2.276 123 L HA 0.525 4.959 4.340 0.158 0.000 0.286 123 L C -2.240 174.720 176.870 0.150 0.000 1.024 123 L CA -1.656 53.294 54.840 0.182 0.000 0.826 123 L CB 2.591 44.758 42.059 0.180 0.000 1.211 123 L HN 0.402 8.770 8.230 0.231 0.000 0.422 124 V N 8.141 128.094 119.914 0.065 0.000 2.409 124 V HA 0.778 5.118 4.120 -0.009 -0.225 0.291 124 V C -1.067 174.944 176.094 -0.139 0.000 1.020 124 V CA -0.893 61.385 62.300 -0.036 0.000 0.848 124 V CB 1.377 33.144 31.823 -0.092 0.000 0.990 124 V HN 0.332 8.556 8.190 0.056 0.000 0.430 125 M N 3.408 122.880 119.600 -0.213 0.000 2.569 125 M HA 0.394 4.831 4.480 -0.260 -0.113 0.279 125 M C -1.812 174.231 176.300 -0.429 0.000 1.253 125 M CA -0.617 54.505 55.300 -0.297 0.000 0.867 125 M CB 5.075 37.477 32.600 -0.331 0.000 1.727 125 M HN 0.357 8.539 8.290 -0.180 0.000 0.467 126 W N 0.104 121.207 121.300 -0.327 0.000 2.308 126 W HA 0.007 4.454 4.660 -0.355 0.000 0.324 126 W C 1.514 177.597 176.519 -0.727 0.000 1.387 126 W CA 0.267 57.369 57.345 -0.405 0.000 1.250 126 W CB 0.378 29.670 29.460 -0.280 0.000 1.257 126 W HN 0.491 8.603 8.180 -0.114 0.000 0.554 127 G N 4.926 113.236 108.800 -0.817 0.000 3.541 127 G HA2 0.036 2.907 3.960 -1.815 0.000 0.253 127 G HA3 0.036 2.565 3.960 -2.385 0.000 0.253 127 G C -1.922 172.616 174.900 -0.604 0.000 1.017 127 G CA -0.207 43.972 45.100 -1.536 0.000 1.832 127 G HN 0.805 8.713 8.290 -0.637 0.000 0.649 128 V N 1.229 120.902 119.914 -0.402 0.000 2.462 128 V HA 0.209 4.226 4.120 -0.171 0.000 0.288 128 V C -1.173 174.800 176.094 -0.201 0.000 1.020 128 V CA -1.871 60.297 62.300 -0.219 0.000 0.857 128 V CB 2.047 33.763 31.823 -0.178 0.000 1.013 128 V HN -0.570 7.307 8.190 -0.437 0.051 0.431 129 C N 7.374 126.608 119.300 -0.110 0.000 2.538 129 C HA -0.197 4.259 4.460 -0.007 0.000 0.408 129 C C 1.342 176.407 174.990 0.125 0.000 1.421 129 C CA 1.124 60.184 59.018 0.070 0.000 1.642 129 C CB 1.888 29.784 27.740 0.261 0.000 2.553 129 C HN 0.463 8.647 8.230 -0.077 0.000 0.604 130 T N 8.680 123.382 114.554 0.248 0.000 3.160 130 T HA -0.124 4.271 4.350 0.074 0.000 0.257 130 T C -0.363 174.450 174.700 0.189 0.000 1.147 130 T CA 1.696 63.900 62.100 0.172 0.000 1.064 130 T CB -0.469 68.517 68.868 0.197 0.000 0.949 130 T HN 0.562 9.055 8.240 0.420 0.000 0.526 131 H N 2.211 121.356 119.070 0.126 0.000 2.298 131 H HA -0.020 4.554 4.556 0.029 0.000 0.318 131 H C 0.143 175.490 175.328 0.032 0.000 1.064 131 H CA 2.282 58.367 56.048 0.061 0.000 1.415 131 H CB 1.137 30.942 29.762 0.071 0.000 1.453 131 H HN -0.601 7.860 8.280 0.381 0.048 0.546 132 L N -1.863 119.257 121.223 -0.172 0.000 3.229 132 L HA 0.232 4.444 4.340 -0.214 0.000 0.286 132 L C -0.422 176.416 176.870 -0.055 0.000 1.239 132 L CA -0.578 54.136 54.840 -0.209 0.000 1.035 132 L CB 1.933 43.792 42.059 -0.334 0.000 1.408 132 L HN -0.011 8.233 8.230 0.023 0.000 0.593 133 G N -0.571 108.228 108.800 -0.003 0.000 2.157 133 G HA2 -0.389 3.666 3.960 -0.037 0.000 0.248 133 G HA3 -0.389 3.542 3.960 -0.048 0.000 0.248 133 G C 0.084 174.983 174.900 -0.002 0.000 0.979 133 G CA 0.371 45.457 45.100 -0.023 0.000 0.650 133 G HN -0.397 7.915 8.290 0.037 0.000 0.529 134 c N -0.741 117.885 118.600 0.043 0.000 2.745 134 c HA -0.037 4.551 4.570 0.031 0.000 0.387 134 c C -0.176 173.940 174.090 0.043 0.000 1.312 134 c CA 0.414 56.770 56.329 0.045 0.000 2.204 134 c CB 0.446 42.989 42.510 0.055 0.000 2.686 134 c HN -0.029 8.246 8.230 0.075 0.000 0.705 135 V N 2.642 122.597 119.914 0.068 0.000 2.408 135 V HA 0.383 4.712 4.120 0.060 -0.173 0.267 135 V C -1.273 174.937 176.094 0.193 0.000 1.047 135 V CA -1.670 60.701 62.300 0.117 0.000 0.937 135 V CB 0.215 32.138 31.823 0.167 0.000 0.999 135 V HN 0.431 8.664 8.190 0.070 0.000 0.472 136 P HA -0.042 4.660 4.420 0.288 -0.109 0.271 136 P C -1.308 176.279 177.300 0.479 0.000 1.216 136 P CA -0.385 62.908 63.100 0.323 0.000 0.776 136 P CB 0.532 32.314 31.700 0.137 0.000 0.881 137 I N 3.536 124.354 120.570 0.414 0.000 2.353 137 I HA 0.158 4.466 4.170 0.229 0.000 0.293 137 I C 0.173 176.438 176.117 0.246 0.000 0.992 137 I CA -1.438 60.039 61.300 0.296 0.000 1.268 137 I CB -0.039 38.110 38.000 0.248 0.000 1.387 137 I HN 0.547 8.996 8.210 0.397 0.000 0.478 138 G N 3.968 112.766 108.800 -0.003 0.000 3.099 138 G HA2 0.186 3.733 3.960 -0.940 0.000 0.151 138 G HA3 0.186 3.782 3.960 -0.607 0.000 0.151 138 G C -1.015 173.660 174.900 -0.375 0.000 1.265 138 G CA -1.821 42.964 45.100 -0.525 0.000 0.981 138 G HN 0.182 8.469 8.290 -0.006 0.000 0.601 139 G N -0.694 107.855 108.800 -0.419 0.000 2.272 139 G HA2 -0.313 3.500 3.960 -0.246 0.000 0.280 139 G HA3 -0.313 3.534 3.960 -0.189 0.000 0.280 139 G C 0.125 174.870 174.900 -0.258 0.000 1.067 139 G CA 0.297 45.238 45.100 -0.265 0.000 0.902 139 G HN 0.176 8.171 8.290 -0.492 0.000 0.500 140 V N -3.534 116.155 119.914 -0.374 0.000 6.125 140 V HA -0.461 3.553 4.120 -0.308 -0.079 0.281 140 V C -0.911 175.089 176.094 -0.158 0.000 0.591 140 V CA 0.926 63.071 62.300 -0.259 0.000 0.617 140 V CB -2.334 29.389 31.823 -0.167 0.000 0.336 140 V HN -0.163 7.696 8.190 -0.552 0.000 0.650 141 S N 2.498 118.111 115.700 -0.145 0.000 2.638 141 S HA 0.172 4.613 4.470 -0.048 0.000 0.298 141 S C -0.783 173.880 174.600 0.105 0.000 1.111 141 S CA -0.184 58.003 58.200 -0.022 0.000 1.027 141 S CB 2.462 65.684 63.200 0.036 0.000 1.064 141 S HN -0.196 7.974 8.310 -0.232 0.000 0.525 142 G N 2.770 111.603 108.800 0.054 0.000 2.698 142 G HA2 -0.304 3.681 3.960 0.042 0.000 0.225 142 G HA3 -0.304 3.930 3.960 0.458 0.000 0.225 142 G C -0.486 174.542 174.900 0.213 0.000 1.345 142 G CA -0.058 45.179 45.100 0.228 0.000 0.871 142 G HN 0.183 8.430 8.290 -0.072 0.000 0.540 143 D N 0.444 121.045 120.400 0.334 0.000 2.339 143 D HA 0.184 4.717 4.640 -0.179 0.000 0.217 143 D C -0.007 176.009 176.300 -0.473 0.000 1.050 143 D CA 1.700 55.594 54.000 -0.176 0.000 0.856 143 D CB 0.360 40.889 40.800 -0.451 0.000 0.922 143 D HN 0.476 9.296 8.370 0.751 0.000 0.518 144 F N -1.809 118.213 119.950 0.121 0.000 2.764 144 F HA 0.289 4.855 4.527 0.066 0.000 0.310 144 F C 0.223 176.089 175.800 0.110 0.000 1.124 144 F CA -0.845 57.219 58.000 0.106 0.000 1.252 144 F CB 0.168 39.247 39.000 0.132 0.000 1.010 144 F HN -0.616 7.885 8.300 0.417 0.048 0.518 145 G N -0.238 108.656 108.800 0.157 0.000 2.225 145 G HA2 -0.468 3.500 3.960 0.013 0.000 0.267 145 G HA3 -0.468 3.531 3.960 0.065 0.000 0.267 145 G C -0.627 174.302 174.900 0.048 0.000 1.024 145 G CA 0.631 45.773 45.100 0.071 0.000 0.784 145 G HN 0.101 8.454 8.290 0.105 0.000 0.507 146 G N -2.247 106.620 108.800 0.112 0.000 2.581 146 G HA2 0.482 4.245 3.960 -0.329 0.000 0.194 146 G HA3 0.482 4.919 3.960 0.425 -0.222 0.194 146 G C -1.736 173.035 174.900 -0.215 0.000 1.814 146 G CA -0.216 44.894 45.100 0.017 0.000 0.745 146 G HN -0.726 7.688 8.290 0.208 0.000 0.802 147 W N -1.192 120.339 121.300 0.384 0.000 2.962 147 W HA 0.857 5.892 4.660 0.314 -0.187 0.341 147 W C -1.942 174.932 176.519 0.591 0.000 1.155 147 W CA -0.955 56.640 57.345 0.417 0.000 1.165 147 W CB 5.176 34.850 29.460 0.357 0.000 1.435 147 W HN -0.078 8.631 8.180 0.881 0.000 0.546 148 F N 1.518 121.768 119.950 0.500 0.000 2.561 148 F HA 0.740 5.563 4.527 0.187 -0.184 0.313 148 F C -2.176 173.830 175.800 0.343 0.000 1.126 148 F CA -1.498 56.659 58.000 0.261 0.000 0.918 148 F CB 3.903 42.911 39.000 0.013 0.000 1.199 148 F HN 0.575 9.278 8.300 0.672 0.000 0.444 149 C N 7.902 126.993 119.300 -0.349 0.000 2.239 149 C HA 0.593 5.024 4.460 -0.048 0.000 0.325 149 C C -1.436 173.041 174.990 -0.856 0.000 1.231 149 C CA -4.297 54.570 59.018 -0.251 0.000 1.652 149 C CB 3.113 30.950 27.740 0.160 0.000 2.284 149 C HN 0.655 8.619 8.230 -0.444 0.000 0.499 150 P HA 0.039 4.125 4.420 -0.557 0.000 0.236 150 P C -0.214 176.947 177.300 -0.232 0.000 1.177 150 P CA 1.244 64.117 63.100 -0.379 0.000 0.773 150 P CB -0.207 31.500 31.700 0.012 0.000 0.878 151 c N -1.770 116.688 118.600 -0.237 0.000 2.413 151 c HA -0.203 4.164 4.570 -0.339 0.000 0.276 151 c C 0.972 174.645 174.090 -0.695 0.000 1.236 151 c CA 2.053 58.146 56.329 -0.394 0.000 1.735 151 c CB -0.753 41.579 42.510 -0.297 0.000 2.031 151 c HN -0.304 7.777 8.230 -0.190 0.036 0.474 152 H N -3.431 115.630 119.070 -0.014 0.000 3.007 152 H HA 0.048 4.610 4.556 0.011 0.000 0.251 152 H C -0.346 174.937 175.328 -0.074 0.000 1.188 152 H CA -1.103 54.935 56.048 -0.016 0.000 1.017 152 H CB 0.079 29.849 29.762 0.013 0.000 1.805 152 H HN -0.343 7.875 8.280 -0.103 0.000 0.659 153 G N 0.092 108.821 108.800 -0.118 0.000 2.248 153 G HA2 -0.433 3.418 3.960 -0.261 0.000 0.263 153 G HA3 -0.433 3.616 3.960 0.149 0.000 0.263 153 G C -0.610 174.259 174.900 -0.053 0.000 1.082 153 G CA 0.322 45.379 45.100 -0.072 0.000 0.863 153 G HN -0.202 7.924 8.290 -0.272 0.000 0.495 154 S N 0.275 115.798 115.700 -0.295 0.000 2.585 154 S HA 0.420 4.959 4.470 -0.192 -0.184 0.277 154 S C -1.019 173.305 174.600 -0.462 0.000 1.241 154 S CA 0.276 58.251 58.200 -0.375 0.000 1.041 154 S CB 2.380 65.219 63.200 -0.602 0.000 0.987 154 S HN -0.783 7.307 8.310 -0.366 0.000 0.512 155 H N 3.589 122.415 119.070 -0.407 0.000 2.589 155 H HA 0.658 5.556 4.556 0.281 -0.173 0.351 155 H C -0.964 174.216 175.328 -0.246 0.000 1.074 155 H CA -1.070 54.970 56.048 -0.013 0.000 1.203 155 H CB 2.859 32.801 29.762 0.300 0.000 1.558 155 H HN 0.374 8.523 8.280 -0.219 0.000 0.522 156 W N 1.451 122.983 121.300 0.387 0.000 2.689 156 W HA 0.608 5.565 4.660 0.176 -0.191 0.340 156 W C -0.133 176.625 176.519 0.399 0.000 1.060 156 W CA -1.433 56.095 57.345 0.305 0.000 1.218 156 W CB 3.724 33.360 29.460 0.294 0.000 1.410 156 W HN 0.719 9.419 8.180 0.867 0.000 0.528 157 D N -0.406 120.298 120.400 0.507 0.000 2.440 157 D HA 0.338 5.447 4.640 0.474 -0.185 0.269 157 D C 1.844 178.441 176.300 0.494 0.000 1.249 157 D CA -1.396 52.870 54.000 0.442 0.000 1.055 157 D CB 1.115 42.091 40.800 0.293 0.000 1.104 157 D HN 0.196 8.813 8.370 0.412 0.000 0.561 158 S N -3.216 112.694 115.700 0.351 0.000 2.603 158 S HA -0.175 4.513 4.470 0.363 0.000 0.229 158 S C 0.793 175.610 174.600 0.362 0.000 0.972 158 S CA 1.966 60.361 58.200 0.325 0.000 0.935 158 S CB -0.365 62.938 63.200 0.171 0.000 0.769 158 S HN 0.306 8.789 8.310 0.288 0.000 0.536 159 A N -0.992 122.016 122.820 0.313 0.000 2.465 159 A HA 0.255 4.708 4.320 0.222 0.000 0.255 159 A C -0.799 176.907 177.584 0.203 0.000 1.274 159 A CA -1.128 51.048 52.037 0.232 0.000 0.920 159 A CB 0.113 19.209 19.000 0.161 0.000 1.033 159 A HN -0.182 8.397 8.150 0.296 -0.252 0.516 160 G N -2.243 106.737 108.800 0.299 0.000 2.179 160 G HA2 -0.507 3.564 3.960 0.185 0.000 0.257 160 G HA3 -0.507 3.391 3.960 -0.103 0.000 0.257 160 G C -1.294 173.770 174.900 0.273 0.000 1.010 160 G CA 0.487 45.667 45.100 0.134 0.000 0.736 160 G HN 0.025 8.442 8.290 0.481 0.162 0.513 161 R N -1.775 118.928 120.500 0.339 0.000 2.349 161 R HA 0.173 4.824 4.340 0.291 -0.135 0.299 161 R C -0.974 175.503 176.300 0.294 0.000 1.027 161 R CA -1.436 54.838 56.100 0.290 0.000 0.958 161 R CB 1.449 31.840 30.300 0.151 0.000 1.047 161 R HN -0.399 8.361 8.270 0.320 -0.298 0.468 162 I N 2.978 123.668 120.570 0.199 0.000 2.618 162 I HA -0.224 3.745 4.170 -0.541 -0.124 0.284 162 I C -0.983 174.972 176.117 -0.270 0.000 1.146 162 I CA 0.231 61.403 61.300 -0.212 0.000 1.425 162 I CB 1.245 39.131 38.000 -0.190 0.000 1.383 162 I HN 0.127 8.740 8.210 0.240 -0.260 0.562 163 R N 7.354 127.583 120.500 -0.452 0.000 2.453 163 R HA 0.251 4.289 4.340 -0.502 0.000 0.233 163 R C 0.077 176.055 176.300 -0.536 0.000 0.895 163 R CA -1.012 54.691 56.100 -0.661 0.000 1.028 163 R CB 2.015 31.415 30.300 -1.501 0.000 1.255 163 R HN 0.560 8.533 8.270 -0.495 0.000 0.571 164 K N -1.766 118.425 120.400 -0.347 0.000 2.578 164 K HA 0.152 4.389 4.320 -0.138 0.000 0.269 164 K C -2.207 174.338 176.600 -0.091 0.000 0.941 164 K CA -0.258 55.938 56.287 -0.152 0.000 0.847 164 K CB 2.859 35.316 32.500 -0.073 0.000 1.397 164 K HN -0.661 7.373 8.250 -0.360 0.000 0.422 165 G N 3.086 111.852 108.800 -0.057 0.000 2.631 165 G HA2 -0.247 3.697 3.960 -0.027 0.000 0.504 165 G HA3 -0.247 3.803 3.960 -0.062 -0.127 0.504 165 G C -2.428 172.377 174.900 -0.159 0.000 1.306 165 G CA -0.609 44.449 45.100 -0.071 0.000 0.897 165 G HN 0.014 8.273 8.290 -0.051 0.000 0.520 166 P HA -0.056 4.225 4.420 -0.231 0.000 0.229 166 P C -0.872 176.263 177.300 -0.275 0.000 1.160 166 P CA 0.358 63.263 63.100 -0.325 0.000 0.777 166 P CB 0.601 31.928 31.700 -0.622 0.000 0.814 167 A N 2.286 124.985 122.820 -0.201 0.000 2.520 167 A HA -0.028 4.358 4.320 0.110 0.000 0.245 167 A C -0.572 177.004 177.584 -0.013 0.000 1.072 167 A CA -1.129 50.906 52.037 -0.003 0.000 0.761 167 A CB -0.486 18.565 19.000 0.085 0.000 1.004 167 A HN -0.573 7.434 8.150 -0.238 0.000 0.499 168 P HA 0.010 4.428 4.420 -0.003 0.000 0.235 168 P C -1.153 176.178 177.300 0.051 0.000 1.177 168 P CA 0.423 63.541 63.100 0.030 0.000 0.785 168 P CB 1.135 32.859 31.700 0.039 0.000 0.885 169 E N -2.722 117.547 120.200 0.116 0.000 2.369 169 E HA 0.190 4.739 4.350 0.097 -0.140 0.270 169 E C -1.284 175.474 176.600 0.264 0.000 0.909 169 E CA -1.818 54.663 56.400 0.136 0.000 0.775 169 E CB 3.808 33.569 29.700 0.100 0.000 1.270 169 E HN -0.736 7.719 8.360 0.159 0.000 0.445 170 N N 0.958 119.785 118.700 0.211 0.000 2.395 170 N HA -0.236 4.760 4.740 0.427 0.000 0.246 170 N C 0.430 176.028 175.510 0.148 0.000 1.246 170 N CA 0.915 54.119 53.050 0.258 0.000 0.879 170 N CB 0.389 38.964 38.487 0.146 0.000 1.098 170 N HN 0.133 8.921 8.380 0.146 -0.321 0.444 171 L N 1.859 123.065 121.223 -0.028 0.000 2.499 171 L HA 0.072 4.295 4.340 -0.195 0.000 0.273 171 L C -1.076 175.742 176.870 -0.086 0.000 1.195 171 L CA -0.595 54.108 54.840 -0.229 0.000 0.882 171 L CB -0.863 40.848 42.059 -0.579 0.000 1.133 171 L HN -0.127 8.065 8.230 -0.064 0.000 0.483 172 P HA 0.286 4.883 4.420 0.058 -0.142 0.274 172 P C -1.031 176.344 177.300 0.125 0.000 1.231 172 P CA -0.834 62.318 63.100 0.086 0.000 0.790 172 P CB 1.005 32.775 31.700 0.116 0.000 0.951 173 I N 0.926 121.547 120.570 0.085 0.000 2.339 173 I HA 0.605 4.725 4.170 -0.084 0.000 0.290 173 I C -1.669 174.465 176.117 0.028 0.000 0.994 173 I CA -2.904 58.393 61.300 -0.004 0.000 1.191 173 I CB 2.648 40.641 38.000 -0.013 0.000 1.343 173 I HN 0.357 8.617 8.210 0.083 0.000 0.458 174 P HA 0.048 4.606 4.420 0.230 0.000 0.274 174 P C -1.496 175.773 177.300 -0.052 0.000 1.256 174 P CA -0.998 62.067 63.100 -0.059 0.000 0.795 174 P CB 0.718 32.121 31.700 -0.495 0.000 1.038 175 L N -1.290 119.942 121.223 0.015 0.000 2.584 175 L HA -0.249 4.269 4.340 -0.022 -0.192 0.272 175 L C -0.446 176.341 176.870 -0.137 0.000 1.195 175 L CA 0.779 55.601 54.840 -0.030 0.000 0.920 175 L CB -0.277 41.790 42.059 0.013 0.000 1.173 175 L HN 0.133 8.423 8.230 0.099 0.000 0.489 176 A N 5.601 128.335 122.820 -0.143 0.000 2.532 176 A HA 0.972 5.377 4.320 -0.283 -0.254 0.296 176 A C -2.443 175.042 177.584 -0.165 0.000 1.058 176 A CA -0.530 51.375 52.037 -0.220 0.000 0.729 176 A CB 3.163 22.014 19.000 -0.249 0.000 1.285 176 A HN 0.274 8.661 8.150 -0.099 -0.297 0.396 177 K N 0.422 120.698 120.400 -0.206 0.000 2.568 177 K HA 0.346 4.626 4.320 -0.068 0.000 0.273 177 K C -2.433 174.052 176.600 -0.191 0.000 0.951 177 K CA -1.519 54.697 56.287 -0.118 0.000 0.854 177 K CB 3.032 35.513 32.500 -0.031 0.000 1.424 177 K HN 0.020 8.112 8.250 -0.263 0.000 0.427 178 F N 1.719 121.591 119.950 -0.130 0.000 2.484 178 F HA 0.212 4.834 4.527 -0.169 -0.196 0.360 178 F C 1.268 177.022 175.800 -0.076 0.000 1.101 178 F CA 1.028 58.943 58.000 -0.141 0.000 1.251 178 F CB 0.783 39.680 39.000 -0.170 0.000 1.132 178 F HN 0.396 8.842 8.300 0.243 0.000 0.570 179 I N -0.140 120.488 120.570 0.097 0.000 4.018 179 I HA 0.215 4.428 4.170 0.072 0.000 0.337 179 I C -0.735 175.423 176.117 0.069 0.000 1.327 179 I CA 0.103 61.449 61.300 0.077 0.000 1.100 179 I CB 0.218 38.264 38.000 0.077 0.000 1.025 179 I HN 0.310 8.555 8.210 0.058 0.000 0.396 180 D N -0.344 120.118 120.400 0.103 0.000 3.024 180 D HA -0.031 4.632 4.640 0.039 0.000 0.354 180 D C -0.509 175.843 176.300 0.086 0.000 1.431 180 D CA -0.591 53.446 54.000 0.062 0.000 0.842 180 D CB -0.135 40.683 40.800 0.031 0.000 1.437 180 D HN -0.715 7.709 8.370 0.169 0.047 0.507 181 E N -3.058 117.157 120.200 0.025 0.000 2.268 181 E HA -0.199 4.091 4.350 -0.100 0.000 0.195 181 E C 0.618 177.248 176.600 0.051 0.000 0.995 181 E CA 2.486 58.876 56.400 -0.016 0.000 0.836 181 E CB 0.160 29.851 29.700 -0.015 0.000 0.763 181 E HN 0.372 8.740 8.360 0.014 0.000 0.491 182 T N -6.474 108.134 114.554 0.091 0.000 3.003 182 T HA 0.169 4.570 4.350 0.086 0.000 0.261 182 T C -1.028 173.692 174.700 0.032 0.000 1.003 182 T CA -0.229 61.916 62.100 0.075 0.000 0.917 182 T CB 1.875 70.767 68.868 0.041 0.000 1.084 182 T HN -0.455 8.039 8.240 0.078 -0.207 0.522 183 T N 4.463 119.034 114.554 0.029 0.000 2.881 183 T HA 0.643 5.128 4.350 -0.135 -0.216 0.290 183 T C -2.332 172.188 174.700 -0.299 0.000 1.000 183 T CA 0.067 62.107 62.100 -0.099 0.000 0.978 183 T CB 2.816 71.680 68.868 -0.007 0.000 0.997 183 T HN -0.554 7.883 8.240 0.114 -0.129 0.443 184 I N 5.790 126.061 120.570 -0.500 0.000 2.321 184 I HA 0.223 4.106 4.170 -0.751 -0.164 0.291 184 I C -1.583 174.286 176.117 -0.413 0.000 0.998 184 I CA -0.914 59.991 61.300 -0.658 0.000 1.227 184 I CB 1.543 39.041 38.000 -0.836 0.000 1.368 184 I HN 0.567 8.517 8.210 -0.433 0.000 0.466 185 Q N 8.226 127.816 119.800 -0.349 0.000 2.288 185 Q HA 0.432 4.540 4.340 -0.682 -0.177 0.258 185 Q C -1.433 174.246 176.000 -0.536 0.000 0.957 185 Q CA -1.003 54.514 55.803 -0.478 0.000 0.919 185 Q CB 1.642 30.219 28.738 -0.269 0.000 1.185 185 Q HN 0.396 8.489 8.270 -0.295 0.000 0.408 186 L N 6.840 127.629 121.223 -0.724 0.000 2.295 186 L HA 0.612 4.773 4.340 -0.589 -0.174 0.285 186 L C 0.067 176.511 176.870 -0.710 0.000 1.035 186 L CA -1.121 53.251 54.840 -0.779 0.000 0.806 186 L CB 0.736 42.106 42.059 -1.147 0.000 1.214 186 L HN 0.149 7.866 8.230 -0.855 0.000 0.426 187 G N 0.000 108.611 108.800 -0.315 0.000 5.446 187 G HA2 0.000 nan 3.960 nan 0.000 0.244 187 G HA3 0.000 4.084 3.960 0.207 0.000 0.244 187 G CA 0.000 45.100 45.100 0.000 0.000 0.502 187 G HN 0.000 8.139 8.290 -0.251 0.000 0.925