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 2b8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKALDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 1 H C 0.000 175.345 175.328 0.028 0.000 0.993 1 H CA 0.000 56.061 56.048 0.021 0.000 1.023 1 H CB 0.000 29.781 29.762 0.031 0.000 1.292 2 K N 0.315 120.817 120.400 0.170 0.000 2.103 2 K HA -0.022 4.298 4.320 0.001 0.000 0.207 2 K C 0.674 177.317 176.600 0.072 0.000 1.048 2 K CA 1.806 58.154 56.287 0.101 0.000 0.930 2 K CB 0.084 32.625 32.500 0.069 0.000 0.716 2 K HN 0.210 8.460 8.250 -0.000 0.000 0.444 3 c N 0.766 119.389 118.600 0.039 0.000 2.849 3 c HA 0.210 4.781 4.570 0.001 0.000 0.271 3 c C -0.097 173.969 174.090 -0.040 0.000 1.519 3 c CA -1.286 55.028 56.329 -0.025 0.000 1.783 3 c CB -1.040 41.437 42.510 -0.055 0.000 2.869 3 c HN 0.433 8.663 8.230 -0.000 0.000 0.527 4 D N 0.940 121.349 120.400 0.015 0.000 2.378 4 D HA 0.096 4.736 4.640 0.001 0.000 0.238 4 D C 1.328 177.627 176.300 -0.003 0.000 1.180 4 D CA -0.058 53.953 54.000 0.019 0.000 0.895 4 D CB 0.711 41.561 40.800 0.083 0.000 1.192 4 D HN 0.400 8.770 8.370 -0.000 0.000 0.438 5 I N -0.524 120.047 120.570 0.001 0.000 3.176 5 I HA -0.040 4.130 4.170 0.001 0.000 0.275 5 I C 1.736 177.871 176.117 0.031 0.000 1.298 5 I CA 0.442 61.751 61.300 0.016 0.000 1.445 5 I CB -0.903 37.109 38.000 0.020 0.000 1.075 5 I HN 0.265 8.475 8.210 -0.000 0.000 0.482 6 T N 1.792 116.360 114.554 0.022 0.000 2.760 6 T HA -0.156 4.195 4.350 0.001 0.000 0.269 6 T C 1.873 176.568 174.700 -0.007 0.000 1.047 6 T CA 1.850 63.955 62.100 0.008 0.000 1.139 6 T CB -0.419 68.451 68.868 0.004 0.000 0.855 6 T HN 0.413 8.653 8.240 -0.000 0.000 0.471 7 L N 0.661 121.888 121.223 0.007 0.000 2.013 7 L HA -0.210 4.130 4.340 0.001 0.000 0.212 7 L C 2.866 179.795 176.870 0.098 0.000 1.073 7 L CA 1.679 56.542 54.840 0.039 0.000 0.753 7 L CB -0.580 41.531 42.059 0.086 0.000 0.890 7 L HN 0.285 8.515 8.230 -0.000 0.000 0.432 8 Q N -0.007 119.878 119.800 0.142 0.000 2.167 8 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 8 Q C 2.010 178.039 176.000 0.048 0.000 0.970 8 Q CA 1.375 57.260 55.803 0.136 0.000 0.855 8 Q CB -0.004 28.841 28.738 0.179 0.000 0.911 8 Q HN 0.301 8.571 8.270 -0.000 0.000 0.438 9 E N -0.041 120.180 120.200 0.035 0.000 2.106 9 E HA -0.113 4.238 4.350 0.001 0.000 0.192 9 E C 2.001 178.604 176.600 0.005 0.000 0.984 9 E CA 0.957 57.370 56.400 0.022 0.000 0.806 9 E CB -0.107 29.606 29.700 0.021 0.000 0.750 9 E HN 0.485 8.845 8.360 -0.000 0.000 0.458 10 I N 0.350 120.911 120.570 -0.015 0.000 2.333 10 I HA -0.191 3.980 4.170 0.001 0.000 0.246 10 I C 2.300 178.390 176.117 -0.045 0.000 1.106 10 I CA 0.531 61.806 61.300 -0.041 0.000 1.411 10 I CB -0.037 37.908 38.000 -0.093 0.000 1.082 10 I HN 0.015 8.225 8.210 -0.000 0.000 0.420 11 I N 1.123 121.668 120.570 -0.043 0.000 2.252 11 I HA -0.321 3.850 4.170 0.001 0.000 0.245 11 I C 2.609 178.676 176.117 -0.083 0.000 1.102 11 I CA 1.500 62.757 61.300 -0.071 0.000 1.385 11 I CB -0.313 37.632 38.000 -0.091 0.000 1.064 11 I HN 0.230 8.440 8.210 -0.000 0.000 0.414 12 K N 0.398 120.762 120.400 -0.061 0.000 2.148 12 K HA -0.129 4.191 4.320 0.001 0.000 0.204 12 K C 1.826 178.371 176.600 -0.091 0.000 1.050 12 K CA 1.843 58.090 56.287 -0.066 0.000 0.942 12 K CB -0.476 32.007 32.500 -0.028 0.000 0.724 12 K HN 0.144 8.394 8.250 -0.000 0.000 0.446 13 T N 1.959 116.477 114.554 -0.060 0.000 2.777 13 T HA -0.044 4.306 4.350 0.001 0.000 0.266 13 T C 1.845 176.437 174.700 -0.179 0.000 1.040 13 T CA 1.302 63.355 62.100 -0.080 0.000 1.141 13 T CB -0.176 68.719 68.868 0.044 0.000 0.868 13 T HN 0.135 8.375 8.240 -0.000 0.000 0.444 14 L N 1.194 122.344 121.223 -0.122 0.000 2.046 14 L HA -0.126 4.214 4.340 0.001 0.000 0.208 14 L C 2.581 179.353 176.870 -0.164 0.000 1.077 14 L CA 0.947 55.712 54.840 -0.126 0.000 0.747 14 L CB -0.621 41.381 42.059 -0.096 0.000 0.896 14 L HN 0.206 8.436 8.230 -0.000 0.000 0.432 15 N N -0.353 118.250 118.700 -0.163 0.000 2.104 15 N HA -0.160 4.580 4.740 0.001 0.000 0.190 15 N C 1.993 177.369 175.510 -0.224 0.000 1.024 15 N CA 1.736 54.688 53.050 -0.164 0.000 0.853 15 N CB -0.346 38.059 38.487 -0.137 0.000 1.008 15 N HN 0.241 8.621 8.380 -0.000 0.000 0.424 16 S N 1.004 116.495 115.700 -0.348 0.000 2.371 16 S HA 0.057 4.527 4.470 0.001 0.000 0.224 16 S C 2.183 176.463 174.600 -0.533 0.000 1.029 16 S CA 0.449 58.325 58.200 -0.540 0.000 0.978 16 S CB -0.234 62.340 63.200 -1.044 0.000 0.833 16 S HN 0.209 8.519 8.310 -0.000 0.000 0.466 17 L N 1.496 122.427 121.223 -0.487 0.000 2.046 17 L HA -0.118 4.222 4.340 0.001 0.000 0.208 17 L C 2.796 179.571 176.870 -0.159 0.000 1.077 17 L CA 1.574 56.246 54.840 -0.279 0.000 0.747 17 L CB -0.889 41.069 42.059 -0.169 0.000 0.896 17 L HN 0.481 8.711 8.230 -0.000 0.000 0.432 18 T N -3.435 111.034 114.554 -0.143 0.000 3.113 18 T HA -0.083 4.267 4.350 0.001 0.000 0.256 18 T C 1.186 175.837 174.700 -0.083 0.000 1.131 18 T CA 0.499 62.543 62.100 -0.093 0.000 1.074 18 T CB -0.248 68.570 68.868 -0.083 0.000 0.944 18 T HN 0.572 8.812 8.240 -0.000 0.000 0.516 19 E N 0.500 120.637 120.200 -0.105 0.000 2.394 19 E HA 0.171 4.521 4.350 0.001 0.000 0.191 19 E C 0.352 176.918 176.600 -0.057 0.000 1.044 19 E CA -0.443 55.911 56.400 -0.077 0.000 0.939 19 E CB 0.121 29.770 29.700 -0.086 0.000 1.089 19 E HN 0.424 8.784 8.360 -0.000 0.000 0.456 20 Q N 2.178 121.945 119.800 -0.056 0.000 2.337 20 Q HA 0.173 4.513 4.340 0.001 0.000 0.260 20 Q C -1.265 174.734 176.000 -0.003 0.000 0.982 20 Q CA -0.692 55.095 55.803 -0.027 0.000 0.734 20 Q CB 1.683 30.393 28.738 -0.046 0.000 1.272 20 Q HN 0.203 8.473 8.270 -0.000 0.000 0.461 21 K N 1.195 121.605 120.400 0.016 0.000 2.172 21 K HA 0.545 4.866 4.320 0.001 0.000 0.276 21 K C -0.048 176.583 176.600 0.053 0.000 1.013 21 K CA -0.377 55.928 56.287 0.030 0.000 0.913 21 K CB 1.664 34.181 32.500 0.027 0.000 1.055 21 K HN 0.535 8.785 8.250 -0.000 0.000 0.461 22 T N -1.282 113.312 114.554 0.067 0.000 2.693 22 T HA 0.303 4.654 4.350 0.001 0.000 0.278 22 T C 1.060 175.812 174.700 0.088 0.000 0.994 22 T CA -1.032 61.125 62.100 0.095 0.000 1.033 22 T CB 0.478 69.428 68.868 0.137 0.000 1.342 22 T HN 0.470 8.710 8.240 -0.000 0.000 0.538 23 L N -0.460 120.822 121.223 0.099 0.000 2.376 23 L HA 0.169 4.509 4.340 0.001 0.000 0.219 23 L C 1.563 178.472 176.870 0.066 0.000 1.133 23 L CA 0.562 55.444 54.840 0.071 0.000 0.816 23 L CB -0.168 41.926 42.059 0.058 0.000 0.933 23 L HN 0.731 8.961 8.230 -0.000 0.000 0.449 24 c N -1.607 117.055 118.600 0.103 0.000 3.386 24 c HA 0.080 4.650 4.570 0.001 0.000 0.279 24 c C 2.317 176.520 174.090 0.187 0.000 1.508 24 c CA 0.155 56.544 56.329 0.100 0.000 1.801 24 c CB -0.604 41.947 42.510 0.069 0.000 2.798 24 c HN 0.522 8.752 8.230 -0.000 0.000 0.605 25 T N -1.330 113.301 114.554 0.129 0.000 3.051 25 T HA -0.064 4.287 4.350 0.001 0.000 0.269 25 T C 1.207 175.949 174.700 0.069 0.000 1.127 25 T CA 1.318 63.464 62.100 0.076 0.000 1.107 25 T CB -0.098 68.791 68.868 0.035 0.000 0.898 25 T HN 0.461 8.701 8.240 -0.000 0.000 0.517 26 E N 0.699 120.946 120.200 0.079 0.000 2.447 26 E HA 0.277 4.628 4.350 0.001 0.000 0.195 26 E C 0.845 177.499 176.600 0.090 0.000 1.028 26 E CA -0.114 56.327 56.400 0.069 0.000 0.876 26 E CB 0.033 29.763 29.700 0.049 0.000 0.885 26 E HN 0.569 8.929 8.360 -0.000 0.000 0.500 27 L N 1.824 123.117 121.223 0.117 0.000 2.492 27 L HA 0.021 4.361 4.340 0.001 0.000 0.280 27 L C 1.045 178.067 176.870 0.254 0.000 1.240 27 L CA 0.321 55.243 54.840 0.136 0.000 0.831 27 L CB -0.010 42.032 42.059 -0.028 0.000 1.100 27 L HN 0.026 8.256 8.230 -0.000 0.000 0.505 28 T N -0.976 113.716 114.554 0.230 0.000 2.952 28 T HA 0.694 5.045 4.350 0.001 0.000 0.286 28 T C -0.291 174.543 174.700 0.225 0.000 1.024 28 T CA -0.804 61.406 62.100 0.184 0.000 1.029 28 T CB 1.942 70.876 68.868 0.110 0.000 1.094 28 T HN 0.454 8.694 8.240 -0.000 0.000 0.515 29 V N -1.946 118.015 119.914 0.078 0.000 3.074 29 V HA 0.692 4.812 4.120 0.001 0.000 0.314 29 V C 0.107 176.162 176.094 -0.065 0.000 1.117 29 V CA -1.143 61.133 62.300 -0.040 0.000 1.014 29 V CB 1.304 32.892 31.823 -0.392 0.000 1.057 29 V HN 1.002 9.192 8.190 -0.000 0.000 0.438 30 T N 1.994 116.500 114.554 -0.080 0.000 2.888 30 T HA 0.096 4.447 4.350 0.001 0.000 0.301 30 T C -0.033 174.645 174.700 -0.037 0.000 1.001 30 T CA 0.674 62.748 62.100 -0.043 0.000 1.147 30 T CB 0.059 68.905 68.868 -0.037 0.000 0.931 30 T HN 0.955 9.195 8.240 -0.000 0.000 0.541 31 D N 3.216 123.640 120.400 0.041 0.000 2.517 31 D HA 0.093 4.733 4.640 0.001 0.000 0.220 31 D C 1.520 177.830 176.300 0.016 0.000 1.158 31 D CA -0.767 53.305 54.000 0.120 0.000 0.992 31 D CB -0.328 40.561 40.800 0.148 0.000 1.058 31 D HN 0.596 8.966 8.370 -0.000 0.000 0.516 32 I N -1.009 119.500 120.570 -0.102 0.000 2.530 32 I HA -0.132 4.039 4.170 0.001 0.000 0.257 32 I C 0.817 176.762 176.117 -0.287 0.000 1.179 32 I CA 1.097 62.257 61.300 -0.235 0.000 1.440 32 I CB -0.499 37.319 38.000 -0.303 0.000 1.087 32 I HN 0.005 8.215 8.210 -0.000 0.000 0.440 33 F N 1.451 121.449 119.950 0.081 0.000 2.693 33 F HA 0.471 4.998 4.527 0.001 0.000 0.303 33 F C 2.065 177.879 175.800 0.023 0.000 1.143 33 F CA 0.153 58.162 58.000 0.015 0.000 1.389 33 F CB -0.695 38.280 39.000 -0.042 0.000 1.060 33 F HN 0.112 8.412 8.300 -0.000 0.000 0.535 34 A N -0.021 122.880 122.820 0.134 0.000 2.308 34 A HA 0.624 4.944 4.320 0.001 0.000 0.217 34 A C 1.487 179.108 177.584 0.062 0.000 1.216 34 A CA 0.169 52.264 52.037 0.097 0.000 0.864 34 A CB -0.646 18.401 19.000 0.079 0.000 0.902 34 A HN 0.197 8.347 8.150 -0.000 0.000 0.499 35 A N 0.502 123.355 122.820 0.054 0.000 2.429 35 A HA 0.391 4.711 4.320 0.001 0.000 0.242 35 A C 1.145 178.753 177.584 0.041 0.000 1.088 35 A CA 0.521 52.579 52.037 0.035 0.000 0.784 35 A CB -0.031 18.982 19.000 0.021 0.000 1.038 35 A HN 1.179 9.329 8.150 -0.000 0.000 0.501 36 S N -0.548 115.168 115.700 0.026 0.000 2.704 36 S HA 0.380 4.850 4.470 0.001 0.000 0.241 36 S C 0.155 174.765 174.600 0.018 0.000 1.264 36 S CA -0.012 58.202 58.200 0.022 0.000 1.236 36 S CB -0.602 62.607 63.200 0.015 0.000 0.928 36 S HN 0.711 9.021 8.310 -0.000 0.000 0.492 37 K N 0.995 121.410 120.400 0.025 0.000 3.230 37 K HA -0.154 4.167 4.320 0.001 0.000 0.285 37 K C 0.016 176.617 176.600 0.003 0.000 1.196 37 K CA 1.049 57.347 56.287 0.018 0.000 0.838 37 K CB -2.123 30.384 32.500 0.012 0.000 1.262 37 K HN 0.796 9.046 8.250 -0.000 0.000 0.492 38 N N -0.842 117.858 118.700 0.001 0.000 2.370 38 N HA 0.003 4.743 4.740 0.001 0.000 0.198 38 N C -0.120 175.381 175.510 -0.016 0.000 1.156 38 N CA 0.525 53.571 53.050 -0.006 0.000 0.839 38 N CB 0.487 38.972 38.487 -0.003 0.000 0.989 38 N HN 0.358 8.738 8.380 -0.000 0.000 0.468 39 T N -3.922 110.616 114.554 -0.025 0.000 2.903 39 T HA 0.486 4.836 4.350 0.001 0.000 0.299 39 T C 0.133 174.795 174.700 -0.063 0.000 1.093 39 T CA -0.656 61.420 62.100 -0.039 0.000 1.002 39 T CB 1.494 70.337 68.868 -0.042 0.000 1.127 39 T HN 0.187 8.427 8.240 -0.000 0.000 0.488 40 T N -0.636 113.875 114.554 -0.071 0.000 2.680 40 T HA 0.183 4.534 4.350 0.001 0.000 0.314 40 T C 1.141 175.735 174.700 -0.176 0.000 1.045 40 T CA 0.206 62.247 62.100 -0.098 0.000 1.025 40 T CB 0.251 69.073 68.868 -0.077 0.000 1.000 40 T HN 0.865 9.105 8.240 -0.000 0.000 0.535 41 E N 0.135 120.196 120.200 -0.230 0.000 2.106 41 E HA -0.116 4.235 4.350 0.001 0.000 0.192 41 E C 2.159 178.376 176.600 -0.638 0.000 0.984 41 E CA 1.024 57.144 56.400 -0.467 0.000 0.806 41 E CB -0.040 29.437 29.700 -0.372 0.000 0.750 41 E HN 0.685 9.045 8.360 -0.000 0.000 0.458 42 K N 0.231 120.456 120.400 -0.291 0.000 2.103 42 K HA -0.123 4.197 4.320 0.001 0.000 0.204 42 K C 2.083 178.627 176.600 -0.094 0.000 1.052 42 K CA 1.186 57.395 56.287 -0.130 0.000 0.945 42 K CB 0.013 32.500 32.500 -0.022 0.000 0.722 42 K HN 0.085 8.335 8.250 -0.000 0.000 0.443 43 E N -0.027 120.110 120.200 -0.105 0.000 2.110 43 E HA -0.154 4.197 4.350 0.001 0.000 0.193 43 E C 1.794 178.340 176.600 -0.091 0.000 0.988 43 E CA 1.447 57.809 56.400 -0.062 0.000 0.804 43 E CB 0.122 29.789 29.700 -0.055 0.000 0.745 43 E HN 0.220 8.580 8.360 -0.000 0.000 0.458 44 T N 0.389 114.829 114.554 -0.190 0.000 2.674 44 T HA -0.133 4.217 4.350 0.001 0.000 0.265 44 T C 1.358 176.041 174.700 -0.028 0.000 1.039 44 T CA 1.112 63.119 62.100 -0.156 0.000 1.150 44 T CB -0.295 68.437 68.868 -0.227 0.000 0.864 44 T HN 0.096 8.336 8.240 -0.000 0.000 0.427 45 F N 1.103 121.030 119.950 -0.038 0.000 2.095 45 F HA -0.116 4.411 4.527 0.001 0.000 0.298 45 F C 2.927 178.599 175.800 -0.214 0.000 1.104 45 F CA -0.106 57.838 58.000 -0.093 0.000 1.232 45 F CB -1.786 37.175 39.000 -0.066 0.000 0.987 45 F HN 0.275 8.575 8.300 -0.000 0.000 0.475 46 c N 1.154 119.766 118.600 0.019 0.000 2.413 46 c HA -0.200 4.370 4.570 0.001 0.000 0.276 46 c C 2.980 176.962 174.090 -0.181 0.000 1.248 46 c CA 1.211 57.470 56.329 -0.116 0.000 1.742 46 c CB -1.108 41.465 42.510 0.105 0.000 2.017 46 c HN 0.446 8.676 8.230 -0.000 0.000 0.481 47 R N 0.597 121.053 120.500 -0.074 0.000 2.066 47 R HA -0.026 4.315 4.340 0.001 0.000 0.232 47 R C 2.570 178.823 176.300 -0.078 0.000 1.131 47 R CA 1.615 57.675 56.100 -0.065 0.000 0.955 47 R CB -0.563 29.699 30.300 -0.063 0.000 0.851 47 R HN 0.612 8.882 8.270 -0.000 0.000 0.432 48 A N 1.229 124.028 122.820 -0.035 0.000 1.902 48 A HA -0.142 4.179 4.320 0.001 0.000 0.217 48 A C 2.362 179.901 177.584 -0.074 0.000 1.181 48 A CA 1.777 53.866 52.037 0.086 0.000 0.623 48 A CB -0.754 18.357 19.000 0.185 0.000 0.818 48 A HN 0.409 8.559 8.150 -0.000 0.000 0.443 49 A N -1.170 121.432 122.820 -0.364 0.000 1.972 49 A HA -0.065 4.256 4.320 0.001 0.000 0.219 49 A C 2.285 179.619 177.584 -0.417 0.000 1.169 49 A CA 2.251 53.855 52.037 -0.720 0.000 0.635 49 A CB -1.150 16.687 19.000 -1.939 0.000 0.810 49 A HN 0.440 8.590 8.150 -0.000 0.000 0.446 50 T N -0.070 114.322 114.554 -0.269 0.000 2.701 50 T HA -0.130 4.220 4.350 0.001 0.000 0.263 50 T C 2.034 176.730 174.700 -0.006 0.000 1.040 50 T CA 2.123 64.257 62.100 0.057 0.000 1.147 50 T CB -0.715 68.211 68.868 0.096 0.000 0.865 50 T HN 0.639 8.879 8.240 -0.000 0.000 0.426 51 V N 0.323 120.193 119.914 -0.075 0.000 2.548 51 V HA 0.013 4.134 4.120 0.001 0.000 0.249 51 V C 2.280 178.299 176.094 -0.124 0.000 1.055 51 V CA 1.304 63.529 62.300 -0.124 0.000 1.065 51 V CB -1.169 30.505 31.823 -0.247 0.000 0.681 51 V HN 0.410 8.600 8.190 -0.000 0.000 0.462 52 L N -0.179 120.983 121.223 -0.102 0.000 2.056 52 L HA -0.079 4.261 4.340 0.001 0.000 0.207 52 L C 3.004 179.872 176.870 -0.004 0.000 1.078 52 L CA 2.168 57.004 54.840 -0.006 0.000 0.749 52 L CB -0.630 41.474 42.059 0.076 0.000 0.901 52 L HN 0.272 8.502 8.230 -0.000 0.000 0.433 53 R N 0.001 120.443 120.500 -0.098 0.000 2.091 53 R HA -0.201 4.140 4.340 0.001 0.000 0.238 53 R C 2.392 178.330 176.300 -0.604 0.000 1.136 53 R CA 1.589 57.399 56.100 -0.483 0.000 0.959 53 R CB -0.115 30.145 30.300 -0.068 0.000 0.856 53 R HN 0.428 8.698 8.270 -0.000 0.000 0.437 54 Q N -0.698 118.922 119.800 -0.301 0.000 2.096 54 Q HA -0.257 4.084 4.340 0.001 0.000 0.208 54 Q C 1.987 177.792 176.000 -0.326 0.000 0.993 54 Q CA 2.064 57.667 55.803 -0.333 0.000 0.862 54 Q CB -0.342 28.354 28.738 -0.070 0.000 0.915 54 Q HN 0.340 8.610 8.270 -0.000 0.000 0.416 55 F N 1.112 120.940 119.950 -0.203 0.000 2.075 55 F HA -0.273 4.255 4.527 0.001 0.000 0.297 55 F C 2.367 178.180 175.800 0.022 0.000 1.113 55 F CA 1.745 59.738 58.000 -0.011 0.000 1.218 55 F CB -0.538 38.511 39.000 0.081 0.000 0.984 55 F HN 0.185 8.485 8.300 -0.000 0.000 0.472 56 Y N -0.437 120.054 120.300 0.318 0.000 2.242 56 Y HA -0.048 4.503 4.550 0.001 0.000 0.291 56 Y C 2.252 178.163 175.900 0.018 0.000 1.137 56 Y CA 0.971 59.196 58.100 0.208 0.000 1.181 56 Y CB -1.813 36.754 38.460 0.178 0.000 0.989 56 Y HN -0.014 8.266 8.280 -0.000 0.000 0.527 57 S N 0.199 115.743 115.700 -0.260 0.000 2.359 57 S HA -0.250 4.220 4.470 0.001 0.000 0.224 57 S C 1.602 176.097 174.600 -0.174 0.000 1.035 57 S CA 1.920 59.989 58.200 -0.218 0.000 1.018 57 S CB -0.747 62.161 63.200 -0.486 0.000 0.876 57 S HN 0.782 9.092 8.310 -0.000 0.000 0.448 58 H N -0.818 118.092 119.070 -0.266 0.000 2.502 58 H HA 0.108 4.664 4.556 0.000 0.000 0.283 58 H C 1.337 176.379 175.328 -0.477 0.000 1.015 58 H CA 0.968 56.755 56.048 -0.435 0.000 1.298 58 H CB 0.199 29.545 29.762 -0.693 0.000 1.411 58 H HN 0.380 8.660 8.280 -0.000 0.000 0.556 59 H N -0.836 118.212 119.070 -0.036 0.000 2.893 59 H HA 0.068 4.625 4.556 0.001 0.000 0.270 59 H C 1.521 176.970 175.328 0.202 0.000 1.095 59 H CA 0.065 56.091 56.048 -0.037 0.000 1.186 59 H CB 0.668 30.221 29.762 -0.348 0.000 1.562 59 H HN 0.478 8.758 8.280 -0.000 0.000 0.536 60 E N 1.340 121.714 120.200 0.290 0.000 2.077 60 E HA -0.125 4.226 4.350 0.001 0.000 0.193 60 E C 0.869 177.696 176.600 0.378 0.000 0.989 60 E CA 0.985 57.589 56.400 0.341 0.000 0.800 60 E CB 0.390 30.227 29.700 0.229 0.000 0.746 60 E HN -0.039 8.321 8.360 -0.000 0.000 0.452 61 K N 1.128 121.658 120.400 0.217 0.000 2.440 61 K HA 0.078 4.399 4.320 0.001 0.000 0.206 61 K C -0.553 176.099 176.600 0.087 0.000 1.025 61 K CA -0.092 56.282 56.287 0.144 0.000 1.135 61 K CB 0.369 32.931 32.500 0.102 0.000 0.856 61 K HN 0.073 8.323 8.250 -0.000 0.000 0.502 62 D N 1.213 121.680 120.400 0.112 0.000 2.346 62 D HA -0.002 4.638 4.640 0.001 0.000 0.260 62 D C 0.652 176.955 176.300 0.004 0.000 1.252 62 D CA 0.473 54.523 54.000 0.083 0.000 0.895 62 D CB 1.058 41.973 40.800 0.192 0.000 1.097 62 D HN -0.024 8.346 8.370 -0.000 0.000 0.489 63 T N 4.147 118.696 114.554 -0.008 0.000 2.760 63 T HA -0.207 4.143 4.350 0.001 0.000 0.269 63 T C 1.784 176.459 174.700 -0.041 0.000 1.047 63 T CA 1.187 63.266 62.100 -0.035 0.000 1.139 63 T CB 0.032 68.886 68.868 -0.023 0.000 0.855 63 T HN 0.458 8.698 8.240 -0.000 0.000 0.471 64 R N -0.491 119.996 120.500 -0.022 0.000 2.237 64 R HA 0.027 4.367 4.340 0.001 0.000 0.219 64 R C 2.055 178.336 176.300 -0.032 0.000 1.080 64 R CA 0.924 57.011 56.100 -0.022 0.000 0.995 64 R CB -0.188 30.102 30.300 -0.017 0.000 0.875 64 R HN 0.425 8.695 8.270 -0.000 0.000 0.462 65 c N -1.026 117.536 118.600 -0.062 0.000 2.964 65 c HA 0.239 4.809 4.570 0.001 0.000 0.358 65 c C 2.190 176.116 174.090 -0.274 0.000 1.289 65 c CA -0.473 55.810 56.329 -0.078 0.000 1.856 65 c CB -0.277 42.249 42.510 0.027 0.000 2.488 65 c HN 0.380 8.610 8.230 -0.000 0.000 0.604 66 L N 1.662 122.691 121.223 -0.323 0.000 2.083 66 L HA 0.120 4.460 4.340 0.001 0.000 0.209 66 L C 1.351 178.183 176.870 -0.064 0.000 1.083 66 L CA 1.854 56.496 54.840 -0.330 0.000 0.752 66 L CB -0.677 41.256 42.059 -0.210 0.000 0.899 66 L HN 0.623 8.853 8.230 -0.000 0.000 0.433 67 G N -2.607 106.165 108.800 -0.046 0.000 2.770 67 G HA2 0.038 3.998 3.960 0.001 0.000 0.686 67 G HA3 0.038 3.998 3.960 0.001 0.000 0.686 67 G C 0.198 175.086 174.900 -0.020 0.000 1.180 67 G CA -0.374 44.743 45.100 0.028 0.000 0.767 67 G HN 0.172 8.462 8.290 -0.000 0.000 0.646 68 A N 1.058 123.881 122.820 0.005 0.000 1.878 68 A HA 0.528 4.849 4.320 0.001 0.000 0.213 68 A C 1.951 179.544 177.584 0.016 0.000 1.192 68 A CA 2.546 54.579 52.037 -0.007 0.000 0.619 68 A CB -0.563 18.438 19.000 0.002 0.000 0.837 68 A HN 2.446 10.596 8.150 -0.000 0.000 0.446 69 T N -4.270 110.318 114.554 0.057 0.000 2.912 69 T HA 0.622 4.973 4.350 0.001 0.000 0.280 69 T C 1.217 175.998 174.700 0.136 0.000 0.989 69 T CA -0.010 62.135 62.100 0.075 0.000 0.995 69 T CB 1.443 70.352 68.868 0.069 0.000 1.077 69 T HN 0.573 8.813 8.240 -0.000 0.000 0.531 70 A N 0.150 123.047 122.820 0.128 0.000 1.883 70 A HA -0.148 4.172 4.320 0.001 0.000 0.217 70 A C 2.421 180.129 177.584 0.207 0.000 1.186 70 A CA 2.131 54.273 52.037 0.176 0.000 0.624 70 A CB -1.351 17.713 19.000 0.107 0.000 0.822 70 A HN 0.984 9.134 8.150 -0.000 0.000 0.444 71 Q N -0.864 119.026 119.800 0.151 0.000 2.084 71 Q HA -0.249 4.091 4.340 0.001 0.000 0.202 71 Q C 2.257 178.378 176.000 0.202 0.000 0.978 71 Q CA 1.833 57.734 55.803 0.165 0.000 0.844 71 Q CB -0.159 28.645 28.738 0.111 0.000 0.898 71 Q HN 0.801 9.071 8.270 -0.000 0.000 0.426 72 Q N -0.772 119.135 119.800 0.180 0.000 2.124 72 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 72 Q C 1.817 177.978 176.000 0.269 0.000 0.977 72 Q CA 1.320 57.233 55.803 0.184 0.000 0.850 72 Q CB -0.132 28.689 28.738 0.138 0.000 0.901 72 Q HN 0.359 8.629 8.270 -0.000 0.000 0.429 73 F N 0.497 120.515 119.950 0.113 0.000 2.146 73 F HA -0.177 4.350 4.527 0.000 0.000 0.298 73 F C 2.200 178.108 175.800 0.180 0.000 1.096 73 F CA 1.789 59.867 58.000 0.129 0.000 1.275 73 F CB -0.572 38.485 39.000 0.096 0.000 1.008 73 F HN 0.154 8.454 8.300 -0.000 0.000 0.480 74 H N 0.261 119.339 119.070 0.014 0.000 2.290 74 H HA -0.114 4.443 4.556 0.000 0.000 0.298 74 H C 2.461 177.766 175.328 -0.038 0.000 1.087 74 H CA 2.422 58.413 56.048 -0.096 0.000 1.291 74 H CB -0.240 29.511 29.762 -0.018 0.000 1.369 74 H HN 0.173 8.453 8.280 -0.000 0.000 0.492 75 R N -1.322 119.149 120.500 -0.048 0.000 2.096 75 R HA -0.158 4.183 4.340 0.001 0.000 0.235 75 R C 2.356 178.651 176.300 -0.009 0.000 1.127 75 R CA 1.493 57.552 56.100 -0.068 0.000 0.968 75 R CB -0.442 29.899 30.300 0.069 0.000 0.861 75 R HN 0.545 8.815 8.270 -0.000 0.000 0.440 76 H N 1.070 120.132 119.070 -0.014 0.000 2.353 76 H HA -0.044 4.512 4.556 0.000 0.000 0.300 76 H C 1.665 176.966 175.328 -0.045 0.000 1.090 76 H CA 1.712 57.780 56.048 0.033 0.000 1.327 76 H CB 0.220 30.061 29.762 0.133 0.000 1.383 76 H HN -0.008 8.272 8.280 -0.000 0.000 0.508 77 K N -0.009 120.254 120.400 -0.229 0.000 2.057 77 K HA -0.163 4.158 4.320 0.001 0.000 0.206 77 K C 2.429 178.826 176.600 -0.339 0.000 1.050 77 K CA 1.365 57.446 56.287 -0.344 0.000 0.935 77 K CB -0.089 32.166 32.500 -0.409 0.000 0.715 77 K HN 0.455 8.705 8.250 -0.000 0.000 0.439 78 Q N 0.720 120.303 119.800 -0.362 0.000 2.045 78 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 78 Q C 2.243 178.175 176.000 -0.113 0.000 0.991 78 Q CA 1.612 57.230 55.803 -0.307 0.000 0.851 78 Q CB -0.183 28.415 28.738 -0.234 0.000 0.911 78 Q HN 0.191 8.461 8.270 -0.000 0.000 0.418 79 L N 0.432 121.642 121.223 -0.022 0.000 2.012 79 L HA -0.228 4.113 4.340 0.001 0.000 0.210 79 L C 2.081 178.956 176.870 0.010 0.000 1.073 79 L CA 1.444 56.330 54.840 0.075 0.000 0.748 79 L CB -0.345 41.744 42.059 0.050 0.000 0.891 79 L HN 0.274 8.504 8.230 -0.000 0.000 0.431 80 I N -0.650 119.835 120.570 -0.142 0.000 2.252 80 I HA -0.253 3.918 4.170 0.001 0.000 0.245 80 I C 2.671 178.664 176.117 -0.206 0.000 1.102 80 I CA 1.205 62.418 61.300 -0.145 0.000 1.385 80 I CB -1.143 36.712 38.000 -0.242 0.000 1.064 80 I HN 0.357 8.567 8.210 -0.000 0.000 0.414 81 R N 0.442 120.785 120.500 -0.262 0.000 2.083 81 R HA -0.205 4.135 4.340 0.001 0.000 0.237 81 R C 2.303 178.429 176.300 -0.290 0.000 1.137 81 R CA 1.834 57.732 56.100 -0.337 0.000 0.951 81 R CB -0.292 29.713 30.300 -0.492 0.000 0.851 81 R HN 0.113 8.383 8.270 -0.000 0.000 0.434 82 F N 0.191 120.072 119.950 -0.115 0.000 2.259 82 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 82 F C 1.945 177.708 175.800 -0.062 0.000 1.088 82 F CA 0.835 58.787 58.000 -0.080 0.000 1.358 82 F CB -0.292 38.667 39.000 -0.068 0.000 1.040 82 F HN -0.001 8.299 8.300 -0.000 0.000 0.505 83 L N -0.352 120.939 121.223 0.114 0.000 2.083 83 L HA -0.227 4.113 4.340 0.001 0.000 0.209 83 L C 2.330 179.224 176.870 0.041 0.000 1.083 83 L CA 1.441 56.346 54.840 0.109 0.000 0.752 83 L CB -0.593 41.582 42.059 0.193 0.000 0.899 83 L HN 0.068 8.298 8.230 -0.000 0.000 0.433 84 K N -0.053 120.235 120.400 -0.186 0.000 2.057 84 K HA -0.098 4.222 4.320 0.001 0.000 0.206 84 K C 2.278 178.852 176.600 -0.043 0.000 1.050 84 K CA 1.220 57.348 56.287 -0.264 0.000 0.935 84 K CB -0.227 32.004 32.500 -0.448 0.000 0.715 84 K HN 0.257 8.507 8.250 -0.000 0.000 0.439 85 A N 1.604 124.406 122.820 -0.031 0.000 1.865 85 A HA -0.189 4.132 4.320 0.001 0.000 0.217 85 A C 2.134 179.753 177.584 0.059 0.000 1.191 85 A CA 1.377 53.427 52.037 0.022 0.000 0.623 85 A CB -0.713 18.308 19.000 0.035 0.000 0.826 85 A HN 0.262 8.412 8.150 -0.000 0.000 0.444 86 L N 0.219 121.488 121.223 0.076 0.000 2.013 86 L HA -0.225 4.115 4.340 0.001 0.000 0.212 86 L C 1.930 178.827 176.870 0.044 0.000 1.073 86 L CA 2.941 57.814 54.840 0.055 0.000 0.753 86 L CB -0.786 41.313 42.059 0.067 0.000 0.890 86 L HN 0.460 8.690 8.230 -0.000 0.000 0.432 87 D N -0.932 119.527 120.400 0.098 0.000 2.097 87 D HA -0.233 4.407 4.640 0.001 0.000 0.195 87 D C 2.378 178.802 176.300 0.207 0.000 0.989 87 D CA 1.303 55.377 54.000 0.122 0.000 0.827 87 D CB -0.136 40.874 40.800 0.351 0.000 0.966 87 D HN 0.280 8.650 8.370 -0.000 0.000 0.456 88 R N 0.157 120.800 120.500 0.239 0.000 2.113 88 R HA -0.181 4.160 4.340 0.001 0.000 0.244 88 R C 1.838 178.240 176.300 0.171 0.000 1.142 88 R CA 1.652 57.893 56.100 0.235 0.000 0.953 88 R CB -0.195 30.181 30.300 0.126 0.000 0.860 88 R HN 0.242 8.512 8.270 -0.000 0.000 0.438 89 N N 0.395 119.143 118.700 0.080 0.000 2.216 89 N HA -0.116 4.624 4.740 0.001 0.000 0.183 89 N C 1.945 177.432 175.510 -0.039 0.000 1.017 89 N CA 1.047 54.110 53.050 0.022 0.000 0.861 89 N CB -0.061 38.420 38.487 -0.011 0.000 0.986 89 N HN 0.265 8.645 8.380 -0.000 0.000 0.428 90 L N -0.757 120.410 121.223 -0.093 0.000 2.056 90 L HA -0.114 4.226 4.340 0.001 0.000 0.207 90 L C 2.171 178.986 176.870 -0.091 0.000 1.078 90 L CA 1.173 55.889 54.840 -0.206 0.000 0.749 90 L CB -0.417 41.473 42.059 -0.282 0.000 0.901 90 L HN 0.227 8.457 8.230 -0.000 0.000 0.433 91 W N -0.225 121.105 121.300 0.050 0.000 2.388 91 W HA -0.096 4.564 4.660 0.001 0.000 0.294 91 W C 2.494 179.044 176.519 0.052 0.000 1.212 91 W CA 0.734 58.118 57.345 0.064 0.000 1.271 91 W CB -0.594 28.903 29.460 0.061 0.000 1.126 91 W HN 0.133 8.313 8.180 -0.000 0.000 0.535 92 G N 0.234 109.190 108.800 0.260 0.000 2.422 92 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 92 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 92 G C 1.472 176.443 174.900 0.120 0.000 1.146 92 G CA 0.756 45.955 45.100 0.165 0.000 0.769 92 G HN 0.188 8.478 8.290 -0.000 0.000 0.547 93 L N 0.316 121.579 121.223 0.066 0.000 2.072 93 L HA 0.029 4.369 4.340 0.001 0.000 0.205 93 L C 3.379 180.364 176.870 0.191 0.000 1.079 93 L CA 0.975 55.842 54.840 0.044 0.000 0.752 93 L CB -0.300 41.631 42.059 -0.213 0.000 0.906 93 L HN 0.325 8.555 8.230 -0.000 0.000 0.436 94 A N -0.237 122.730 122.820 0.244 0.000 1.933 94 A HA -0.101 4.220 4.320 0.001 0.000 0.218 94 A C 1.739 179.435 177.584 0.187 0.000 1.175 94 A CA 1.231 53.434 52.037 0.275 0.000 0.628 94 A CB -1.050 18.108 19.000 0.264 0.000 0.814 94 A HN 0.562 8.712 8.150 -0.000 0.000 0.444 95 G N -1.905 107.000 108.800 0.175 0.000 2.341 95 G HA2 -0.051 3.909 3.960 0.001 0.000 0.292 95 G HA3 -0.051 3.909 3.960 0.001 0.000 0.292 95 G C -0.190 174.790 174.900 0.133 0.000 1.021 95 G CA 0.822 45.996 45.100 0.124 0.000 0.905 95 G HN 1.465 9.755 8.290 -0.000 0.000 0.508 96 L N -1.395 119.954 121.223 0.210 0.000 2.641 96 L HA 0.566 4.907 4.340 0.001 0.000 0.261 96 L C 0.009 177.064 176.870 0.308 0.000 0.926 96 L CA -0.799 54.158 54.840 0.196 0.000 0.917 96 L CB 1.295 43.452 42.059 0.164 0.000 1.361 96 L HN -0.073 8.157 8.230 -0.000 0.000 0.417 97 N N 0.864 119.654 118.700 0.151 0.000 2.368 97 N HA 0.104 4.845 4.740 0.001 0.000 0.178 97 N C -0.102 175.477 175.510 0.115 0.000 1.076 97 N CA 0.730 53.803 53.050 0.039 0.000 0.889 97 N CB 0.623 38.998 38.487 -0.188 0.000 1.040 97 N HN 0.636 9.016 8.380 -0.000 0.000 0.463 98 S N 0.902 116.669 115.700 0.111 0.000 2.498 98 S HA 0.541 5.012 4.470 0.001 0.000 0.324 98 S C -0.186 174.473 174.600 0.098 0.000 1.071 98 S CA -0.760 57.494 58.200 0.089 0.000 1.113 98 S CB 0.262 63.487 63.200 0.042 0.000 0.976 98 S HN 0.255 8.565 8.310 -0.000 0.000 0.462 99 c N 2.459 121.123 118.600 0.107 0.000 2.887 99 c HA 0.620 5.191 4.570 0.001 0.000 0.379 99 c C -2.826 171.298 174.090 0.057 0.000 1.064 99 c CA -1.555 54.820 56.329 0.076 0.000 1.282 99 c CB 0.214 42.773 42.510 0.082 0.000 1.749 99 c HN 0.701 8.931 8.230 -0.000 0.000 0.489 100 P HA 0.267 4.687 4.420 -0.000 0.000 0.267 100 P C 0.084 177.391 177.300 0.013 0.000 1.209 100 P CA 0.641 63.755 63.100 0.024 0.000 0.763 100 P CB 1.152 32.862 31.700 0.017 0.000 0.816 101 V N 1.859 121.778 119.914 0.008 0.000 2.370 101 V HA 0.412 4.532 4.120 0.001 0.000 0.283 101 V C 0.389 176.480 176.094 -0.005 0.000 1.023 101 V CA -0.412 61.884 62.300 -0.007 0.000 0.857 101 V CB 1.427 33.238 31.823 -0.019 0.000 0.985 101 V HN 0.247 8.437 8.190 -0.000 0.000 0.443 102 K N 2.641 123.037 120.400 -0.006 0.000 2.374 102 K HA 0.404 4.725 4.320 0.001 0.000 0.202 102 K C 0.172 176.771 176.600 -0.000 0.000 1.040 102 K CA 0.004 56.291 56.287 -0.001 0.000 1.085 102 K CB 0.225 32.726 32.500 0.001 0.000 0.873 102 K HN 0.799 9.049 8.250 -0.000 0.000 0.539 103 E N 0.284 120.483 120.200 -0.003 0.000 2.383 103 E HA 0.221 4.571 4.350 0.001 0.000 0.264 103 E C 0.847 177.452 176.600 0.008 0.000 1.050 103 E CA 0.192 56.595 56.400 0.004 0.000 0.896 103 E CB 1.096 30.798 29.700 0.004 0.000 0.982 103 E HN 0.203 8.563 8.360 -0.000 0.000 0.424 104 A N 3.561 126.389 122.820 0.013 0.000 1.871 104 A HA -0.024 4.296 4.320 0.001 0.000 0.211 104 A C 0.964 178.561 177.584 0.021 0.000 1.207 104 A CA 0.304 52.349 52.037 0.015 0.000 0.620 104 A CB -0.403 18.605 19.000 0.014 0.000 0.860 104 A HN 0.645 8.795 8.150 -0.000 0.000 0.450 105 N N 1.499 120.216 118.700 0.029 0.000 2.219 105 N HA -0.026 4.715 4.740 0.001 0.000 0.263 105 N C -0.535 175.003 175.510 0.046 0.000 1.269 105 N CA 0.652 53.726 53.050 0.041 0.000 0.831 105 N CB 0.211 38.730 38.487 0.052 0.000 1.059 105 N HN 0.337 8.717 8.380 -0.000 0.000 0.475 106 Q N 1.297 121.128 119.800 0.051 0.000 2.282 106 Q HA 0.411 4.751 4.340 0.001 0.000 0.260 106 Q C -0.529 175.520 176.000 0.082 0.000 0.964 106 Q CA -0.658 55.179 55.803 0.058 0.000 0.880 106 Q CB 1.664 30.433 28.738 0.052 0.000 1.286 106 Q HN 0.744 9.014 8.270 -0.000 0.000 0.445 107 S N -0.487 115.278 115.700 0.107 0.000 2.689 107 S HA 0.576 5.046 4.470 0.001 0.000 0.306 107 S C 0.102 174.772 174.600 0.116 0.000 1.104 107 S CA -0.801 57.474 58.200 0.126 0.000 0.973 107 S CB 1.198 64.508 63.200 0.184 0.000 1.121 107 S HN 0.607 8.917 8.310 -0.000 0.000 0.523 108 T N -0.286 114.332 114.554 0.106 0.000 2.937 108 T HA 0.091 4.442 4.350 0.001 0.000 0.316 108 T C 1.159 175.916 174.700 0.096 0.000 1.079 108 T CA -0.384 61.774 62.100 0.096 0.000 1.131 108 T CB 0.072 68.985 68.868 0.075 0.000 1.000 108 T HN 0.678 8.918 8.240 -0.000 0.000 0.549 109 L N 1.437 122.682 121.223 0.036 0.000 2.051 109 L HA -0.117 4.223 4.340 0.001 0.000 0.214 109 L C 2.679 179.565 176.870 0.026 0.000 1.076 109 L CA 2.435 57.219 54.840 -0.094 0.000 0.758 109 L CB -0.920 40.881 42.059 -0.430 0.000 0.890 109 L HN 1.001 9.231 8.230 -0.000 0.000 0.433 110 E N -0.789 119.423 120.200 0.021 0.000 2.058 110 E HA -0.276 4.075 4.350 0.001 0.000 0.194 110 E C 1.889 178.526 176.600 0.061 0.000 0.997 110 E CA 1.576 57.993 56.400 0.029 0.000 0.801 110 E CB -0.108 29.605 29.700 0.022 0.000 0.746 110 E HN 0.573 8.933 8.360 -0.000 0.000 0.450 111 N N -0.179 118.574 118.700 0.089 0.000 2.244 111 N HA -0.147 4.593 4.740 0.001 0.000 0.183 111 N C 1.528 177.119 175.510 0.136 0.000 1.016 111 N CA 0.916 54.019 53.050 0.088 0.000 0.866 111 N CB -0.398 38.145 38.487 0.092 0.000 0.980 111 N HN 0.254 8.634 8.380 -0.000 0.000 0.430 112 F N 1.342 121.326 119.950 0.056 0.000 2.206 112 F HA 0.024 4.551 4.527 0.000 0.000 0.298 112 F C 1.923 177.793 175.800 0.118 0.000 1.090 112 F CA 0.816 58.900 58.000 0.141 0.000 1.323 112 F CB -0.075 38.993 39.000 0.113 0.000 1.028 112 F HN -0.081 8.219 8.300 -0.000 0.000 0.492 113 L N 0.045 121.396 121.223 0.213 0.000 2.056 113 L HA -0.167 4.174 4.340 0.001 0.000 0.207 113 L C 2.488 179.313 176.870 -0.075 0.000 1.078 113 L CA 1.094 55.968 54.840 0.058 0.000 0.749 113 L CB -0.804 41.288 42.059 0.055 0.000 0.901 113 L HN 0.081 8.311 8.230 -0.000 0.000 0.433 114 E N 0.012 120.173 120.200 -0.065 0.000 2.153 114 E HA -0.220 4.131 4.350 0.001 0.000 0.194 114 E C 2.252 178.741 176.600 -0.186 0.000 0.988 114 E CA 0.856 57.193 56.400 -0.104 0.000 0.811 114 E CB -0.124 29.533 29.700 -0.071 0.000 0.746 114 E HN 0.197 8.557 8.360 -0.000 0.000 0.466 115 R N 1.090 121.434 120.500 -0.260 0.000 2.073 115 R HA -0.050 4.290 4.340 0.001 0.000 0.229 115 R C 2.249 178.163 176.300 -0.643 0.000 1.120 115 R CA 0.606 56.427 56.100 -0.464 0.000 0.967 115 R CB -1.035 28.944 30.300 -0.535 0.000 0.862 115 R HN 0.197 8.467 8.270 -0.000 0.000 0.436 116 L N 1.262 122.135 121.223 -0.584 0.000 2.131 116 L HA -0.087 4.254 4.340 0.001 0.000 0.210 116 L C 2.141 178.879 176.870 -0.220 0.000 1.092 116 L CA 2.041 56.654 54.840 -0.379 0.000 0.759 116 L CB -0.643 41.297 42.059 -0.198 0.000 0.903 116 L HN 0.192 8.422 8.230 -0.000 0.000 0.435 117 K N -1.310 118.973 120.400 -0.194 0.000 2.002 117 K HA -0.155 4.165 4.320 0.001 0.000 0.209 117 K C 1.911 178.423 176.600 -0.146 0.000 1.048 117 K CA 2.051 58.252 56.287 -0.144 0.000 0.930 117 K CB -0.434 31.988 32.500 -0.130 0.000 0.714 117 K HN 0.326 8.576 8.250 -0.000 0.000 0.438 118 T N 1.166 115.612 114.554 -0.180 0.000 2.665 118 T HA -0.162 4.188 4.350 0.001 0.000 0.268 118 T C 1.808 176.424 174.700 -0.139 0.000 1.035 118 T CA 1.863 63.868 62.100 -0.159 0.000 1.151 118 T CB -0.249 68.508 68.868 -0.186 0.000 0.862 118 T HN 0.191 8.431 8.240 -0.000 0.000 0.438 119 I N 0.426 120.885 120.570 -0.184 0.000 2.315 119 I HA -0.148 4.023 4.170 0.001 0.000 0.248 119 I C 2.378 178.482 176.117 -0.021 0.000 1.117 119 I CA 0.865 62.095 61.300 -0.117 0.000 1.404 119 I CB -0.220 37.677 38.000 -0.171 0.000 1.071 119 I HN 0.198 8.408 8.210 -0.000 0.000 0.419 120 M N -0.154 119.428 119.600 -0.030 0.000 2.132 120 M HA -0.132 4.349 4.480 0.001 0.000 0.263 120 M C 2.359 178.676 176.300 0.028 0.000 1.065 120 M CA 1.659 56.966 55.300 0.012 0.000 1.122 120 M CB -1.202 31.378 32.600 -0.032 0.000 1.365 120 M HN 0.148 8.438 8.290 -0.000 0.000 0.411 121 R N -0.257 120.227 120.500 -0.026 0.000 2.115 121 R HA -0.161 4.179 4.340 0.001 0.000 0.230 121 R C 2.128 178.445 176.300 0.027 0.000 1.111 121 R CA 1.187 57.265 56.100 -0.036 0.000 0.976 121 R CB -0.201 30.042 30.300 -0.094 0.000 0.870 121 R HN 0.287 8.557 8.270 -0.000 0.000 0.445 122 E N 1.252 121.459 120.200 0.013 0.000 2.072 122 E HA -0.170 4.180 4.350 0.001 0.000 0.191 122 E C 1.520 178.161 176.600 0.068 0.000 0.985 122 E CA 1.544 57.960 56.400 0.026 0.000 0.801 122 E CB 0.126 29.821 29.700 -0.007 0.000 0.750 122 E HN 0.011 8.371 8.360 -0.000 0.000 0.452 123 K N -0.825 119.628 120.400 0.089 0.000 2.032 123 K HA -0.167 4.154 4.320 0.001 0.000 0.209 123 K C 2.115 178.792 176.600 0.128 0.000 1.048 123 K CA 1.581 57.935 56.287 0.110 0.000 0.927 123 K CB -0.593 31.997 32.500 0.151 0.000 0.712 123 K HN 0.199 8.449 8.250 -0.000 0.000 0.441 124 Y N 0.862 121.167 120.300 0.009 0.000 2.145 124 Y HA -0.263 4.288 4.550 0.002 0.000 0.286 124 Y C 2.608 178.507 175.900 -0.001 0.000 1.145 124 Y CA 1.848 59.948 58.100 0.001 0.000 1.148 124 Y CB -0.793 37.660 38.460 -0.011 0.000 0.981 124 Y HN 0.110 8.390 8.280 -0.000 0.000 0.507 125 S N -0.059 115.828 115.700 0.311 0.000 2.370 125 S HA -0.211 4.260 4.470 0.001 0.000 0.226 125 S C 2.126 176.779 174.600 0.089 0.000 1.033 125 S CA 1.569 59.883 58.200 0.189 0.000 1.011 125 S CB -0.348 62.914 63.200 0.104 0.000 0.852 125 S HN 0.385 8.695 8.310 -0.000 0.000 0.457 126 K N 0.357 120.795 120.400 0.063 0.000 2.280 126 K HA 0.042 4.363 4.320 0.001 0.000 0.202 126 K C 2.144 178.747 176.600 0.005 0.000 1.047 126 K CA 0.834 57.138 56.287 0.029 0.000 0.942 126 K CB -0.924 31.592 32.500 0.028 0.000 0.739 126 K HN 0.496 8.746 8.250 -0.000 0.000 0.457 127 c N 0.029 118.617 118.600 -0.021 0.000 2.512 127 c HA 0.130 4.701 4.570 0.001 0.000 0.276 127 c C 1.610 175.646 174.090 -0.090 0.000 1.368 127 c CA -0.231 56.053 56.329 -0.074 0.000 1.755 127 c CB -0.050 42.366 42.510 -0.157 0.000 2.008 127 c HN 0.259 8.489 8.230 -0.000 0.000 0.511 128 S N 0.710 116.364 115.700 -0.077 0.000 2.578 128 S HA 0.463 4.933 4.470 0.001 0.000 0.283 128 S C 0.429 175.027 174.600 -0.003 0.000 1.195 128 S CA -0.295 57.872 58.200 -0.055 0.000 1.050 128 S CB 0.826 64.021 63.200 -0.009 0.000 1.012 128 S HN 0.627 8.937 8.310 -0.000 0.000 0.511 129 S N 0.000 115.699 115.700 -0.002 0.000 2.498 129 S HA 0.000 4.470 4.470 0.001 0.000 0.327 129 S CA 0.000 58.204 58.200 0.006 0.000 1.107 129 S CB 0.000 63.202 63.200 0.004 0.000 0.593 129 S HN 0.000 8.310 8.310 -0.000 0.000 0.517