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 2b8x_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQEI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RDLKRLDRNL 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 0.000 175.343 175.328 0.025 0.000 0.993 1 H CA 0.000 56.058 56.048 0.017 0.000 1.023 1 H CB 0.000 29.777 29.762 0.025 0.000 1.292 2 K N 0.311 120.838 120.400 0.212 0.000 2.365 2 K HA 0.132 4.451 4.320 -0.001 0.000 0.199 2 K C 0.307 176.958 176.600 0.085 0.000 1.045 2 K CA 1.586 57.970 56.287 0.163 0.000 0.962 2 K CB 0.217 32.799 32.500 0.136 0.000 0.759 2 K HN 0.200 8.450 8.250 -0.000 0.000 0.469 3 c N 2.091 120.712 118.600 0.034 0.000 2.647 3 c HA 0.247 4.816 4.570 -0.001 0.000 0.296 3 c C -0.060 173.995 174.090 -0.057 0.000 1.403 3 c CA -1.165 55.147 56.329 -0.029 0.000 1.781 3 c CB -1.545 40.933 42.510 -0.053 0.000 2.464 3 c HN 0.517 8.747 8.230 -0.000 0.000 0.559 4 D N 0.930 121.302 120.400 -0.046 0.000 2.400 4 D HA 0.078 4.717 4.640 -0.001 0.000 0.238 4 D C 1.500 177.767 176.300 -0.055 0.000 1.157 4 D CA -0.041 53.916 54.000 -0.072 0.000 0.889 4 D CB 0.659 41.385 40.800 -0.123 0.000 1.199 4 D HN 0.486 8.856 8.370 -0.000 0.000 0.436 5 I N -0.678 119.865 120.570 -0.044 0.000 2.850 5 I HA -0.142 4.028 4.170 -0.001 0.000 0.266 5 I C 1.551 177.663 176.117 -0.009 0.000 1.257 5 I CA 0.496 61.791 61.300 -0.009 0.000 1.465 5 I CB -0.652 37.346 38.000 -0.003 0.000 1.091 5 I HN 0.246 8.456 8.210 -0.000 0.000 0.467 6 T N 2.391 116.919 114.554 -0.044 0.000 2.721 6 T HA -0.168 4.181 4.350 -0.001 0.000 0.268 6 T C 1.896 176.565 174.700 -0.052 0.000 1.038 6 T CA 1.879 63.943 62.100 -0.060 0.000 1.145 6 T CB -0.419 68.390 68.868 -0.099 0.000 0.858 6 T HN 0.422 8.662 8.240 -0.000 0.000 0.459 7 L N 0.657 121.867 121.223 -0.022 0.000 2.042 7 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 7 L C 2.868 179.791 176.870 0.088 0.000 1.076 7 L CA 1.511 56.372 54.840 0.035 0.000 0.749 7 L CB -0.595 41.531 42.059 0.113 0.000 0.893 7 L HN 0.270 8.500 8.230 -0.000 0.000 0.432 8 Q N 0.249 120.125 119.800 0.126 0.000 2.079 8 Q HA -0.203 4.136 4.340 -0.001 0.000 0.200 8 Q C 2.051 178.057 176.000 0.009 0.000 0.974 8 Q CA 1.514 57.371 55.803 0.090 0.000 0.840 8 Q CB -0.048 28.771 28.738 0.134 0.000 0.898 8 Q HN 0.312 8.582 8.270 -0.000 0.000 0.430 9 E N 0.182 120.380 120.200 -0.002 0.000 2.085 9 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 9 E C 2.122 178.701 176.600 -0.035 0.000 0.994 9 E CA 1.325 57.712 56.400 -0.022 0.000 0.801 9 E CB -0.304 29.380 29.700 -0.028 0.000 0.743 9 E HN 0.506 8.866 8.360 -0.000 0.000 0.453 10 I N 0.703 121.247 120.570 -0.044 0.000 2.179 10 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 10 I C 2.446 178.537 176.117 -0.044 0.000 1.088 10 I CA 0.966 62.233 61.300 -0.054 0.000 1.357 10 I CB -0.240 37.708 38.000 -0.086 0.000 1.051 10 I HN 0.031 8.241 8.210 -0.000 0.000 0.409 11 I N 0.544 121.088 120.570 -0.043 0.000 2.252 11 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 11 I C 2.615 178.692 176.117 -0.067 0.000 1.102 11 I CA 1.282 62.543 61.300 -0.065 0.000 1.385 11 I CB -0.368 37.570 38.000 -0.104 0.000 1.064 11 I HN 0.178 8.388 8.210 -0.000 0.000 0.414 12 K N 0.640 121.005 120.400 -0.059 0.000 2.044 12 K HA -0.209 4.110 4.320 -0.001 0.000 0.210 12 K C 2.040 178.613 176.600 -0.044 0.000 1.049 12 K CA 2.132 58.389 56.287 -0.051 0.000 0.927 12 K CB -0.111 32.365 32.500 -0.040 0.000 0.713 12 K HN 0.229 8.479 8.250 -0.000 0.000 0.443 13 T N 1.566 116.096 114.554 -0.040 0.000 2.777 13 T HA -0.065 4.284 4.350 -0.001 0.000 0.266 13 T C 1.772 176.451 174.700 -0.036 0.000 1.040 13 T CA 1.112 63.190 62.100 -0.037 0.000 1.141 13 T CB -0.082 68.765 68.868 -0.035 0.000 0.868 13 T HN 0.156 8.396 8.240 -0.000 0.000 0.444 14 L N 1.172 122.373 121.223 -0.037 0.000 2.083 14 L HA -0.107 4.233 4.340 -0.001 0.000 0.209 14 L C 2.532 179.378 176.870 -0.040 0.000 1.083 14 L CA 0.862 55.680 54.840 -0.035 0.000 0.752 14 L CB -0.515 41.520 42.059 -0.040 0.000 0.899 14 L HN 0.200 8.430 8.230 -0.000 0.000 0.433 15 N N -0.875 117.797 118.700 -0.046 0.000 2.188 15 N HA -0.174 4.566 4.740 -0.001 0.000 0.184 15 N C 2.089 177.577 175.510 -0.036 0.000 1.018 15 N CA 1.532 54.554 53.050 -0.046 0.000 0.858 15 N CB -0.201 38.254 38.487 -0.052 0.000 0.989 15 N HN 0.165 8.545 8.380 -0.000 0.000 0.426 16 S N 0.479 116.159 115.700 -0.034 0.000 2.368 16 S HA 0.073 4.542 4.470 -0.001 0.000 0.224 16 S C 2.025 176.609 174.600 -0.028 0.000 1.029 16 S CA 0.468 58.650 58.200 -0.029 0.000 0.988 16 S CB -0.187 62.994 63.200 -0.031 0.000 0.838 16 S HN 0.197 8.507 8.310 -0.000 0.000 0.462 17 L N 1.173 122.378 121.223 -0.030 0.000 2.046 17 L HA -0.090 4.250 4.340 -0.001 0.000 0.208 17 L C 2.838 179.695 176.870 -0.023 0.000 1.077 17 L CA 1.762 56.585 54.840 -0.028 0.000 0.747 17 L CB -0.845 41.198 42.059 -0.026 0.000 0.896 17 L HN 0.535 8.765 8.230 -0.000 0.000 0.432 18 T N -3.724 110.816 114.554 -0.024 0.000 3.088 18 T HA -0.119 4.230 4.350 -0.001 0.000 0.259 18 T C 1.476 176.166 174.700 -0.017 0.000 1.122 18 T CA 0.710 62.797 62.100 -0.022 0.000 1.095 18 T CB -0.129 68.721 68.868 -0.030 0.000 0.930 18 T HN 0.541 8.781 8.240 -0.000 0.000 0.508 19 E N 0.908 121.098 120.200 -0.016 0.000 2.478 19 E HA 0.013 4.362 4.350 -0.001 0.000 0.194 19 E C 0.347 176.945 176.600 -0.003 0.000 1.045 19 E CA -0.138 56.256 56.400 -0.011 0.000 0.868 19 E CB 0.024 29.716 29.700 -0.012 0.000 0.885 19 E HN 0.570 8.930 8.360 -0.000 0.000 0.505 20 Q N 1.581 121.379 119.800 -0.003 0.000 2.274 20 Q HA 0.286 4.625 4.340 -0.001 0.000 0.256 20 Q C -1.133 174.875 176.000 0.013 0.000 0.927 20 Q CA -0.309 55.497 55.803 0.005 0.000 0.939 20 Q CB 1.765 30.501 28.738 -0.003 0.000 1.201 20 Q HN -0.083 8.187 8.270 -0.000 0.000 0.426 21 K N 1.569 121.983 120.400 0.024 0.000 2.221 21 K HA 0.493 4.812 4.320 -0.001 0.000 0.258 21 K C -0.733 175.896 176.600 0.049 0.000 0.944 21 K CA -0.228 56.079 56.287 0.032 0.000 0.823 21 K CB 1.346 33.863 32.500 0.028 0.000 1.113 21 K HN 0.715 8.965 8.250 -0.000 0.000 0.431 22 T N -0.341 114.250 114.554 0.062 0.000 2.654 22 T HA 0.299 4.648 4.350 -0.001 0.000 0.289 22 T C 0.966 175.713 174.700 0.080 0.000 1.062 22 T CA -0.936 61.216 62.100 0.086 0.000 1.041 22 T CB 0.246 69.191 68.868 0.128 0.000 1.417 22 T HN 0.399 8.639 8.240 -0.000 0.000 0.510 23 L N -0.488 120.786 121.223 0.086 0.000 2.275 23 L HA 0.094 4.433 4.340 -0.001 0.000 0.215 23 L C 1.651 178.553 176.870 0.054 0.000 1.119 23 L CA 0.882 55.755 54.840 0.056 0.000 0.790 23 L CB -0.260 41.821 42.059 0.036 0.000 0.919 23 L HN 0.743 8.973 8.230 -0.000 0.000 0.443 24 c N -1.594 117.061 118.600 0.091 0.000 3.386 24 c HA 0.083 4.652 4.570 -0.001 0.000 0.279 24 c C 2.311 176.502 174.090 0.169 0.000 1.508 24 c CA 0.201 56.587 56.329 0.095 0.000 1.801 24 c CB -0.570 41.991 42.510 0.085 0.000 2.798 24 c HN 0.529 8.759 8.230 -0.000 0.000 0.605 25 T N -1.644 112.978 114.554 0.113 0.000 3.113 25 T HA -0.043 4.306 4.350 -0.001 0.000 0.263 25 T C 1.122 175.854 174.700 0.052 0.000 1.143 25 T CA 1.277 63.413 62.100 0.059 0.000 1.090 25 T CB -0.139 68.743 68.868 0.024 0.000 0.922 25 T HN 0.390 8.630 8.240 -0.000 0.000 0.521 26 E N 0.779 121.019 120.200 0.067 0.000 2.474 26 E HA 0.313 4.662 4.350 -0.001 0.000 0.194 26 E C 0.715 177.363 176.600 0.081 0.000 1.041 26 E CA -0.108 56.328 56.400 0.060 0.000 0.874 26 E CB -0.034 29.693 29.700 0.044 0.000 0.914 26 E HN 0.583 8.943 8.360 -0.000 0.000 0.498 27 L N 1.365 122.655 121.223 0.113 0.000 2.472 27 L HA 0.111 4.450 4.340 -0.001 0.000 0.260 27 L C 1.084 178.105 176.870 0.252 0.000 1.209 27 L CA -0.054 54.864 54.840 0.130 0.000 0.817 27 L CB 0.248 42.276 42.059 -0.052 0.000 1.106 27 L HN -0.017 8.213 8.230 -0.000 0.000 0.479 28 T N -1.078 113.618 114.554 0.235 0.000 2.936 28 T HA 0.717 5.067 4.350 -0.001 0.000 0.282 28 T C -0.335 174.507 174.700 0.236 0.000 1.003 28 T CA -0.744 61.472 62.100 0.193 0.000 1.005 28 T CB 1.886 70.828 68.868 0.122 0.000 1.097 28 T HN 0.475 8.715 8.240 -0.000 0.000 0.532 29 V N -2.295 117.670 119.914 0.085 0.000 3.078 29 V HA 0.674 4.793 4.120 -0.001 0.000 0.311 29 V C -0.002 176.060 176.094 -0.053 0.000 1.138 29 V CA -1.161 61.120 62.300 -0.032 0.000 1.007 29 V CB 1.322 32.924 31.823 -0.368 0.000 1.045 29 V HN 1.007 9.197 8.190 -0.000 0.000 0.432 30 T N 2.060 116.570 114.554 -0.073 0.000 2.853 30 T HA 0.112 4.461 4.350 -0.001 0.000 0.298 30 T C -0.073 174.629 174.700 0.003 0.000 0.978 30 T CA 0.684 62.769 62.100 -0.026 0.000 1.152 30 T CB 0.065 68.918 68.868 -0.026 0.000 0.914 30 T HN 0.955 9.195 8.240 -0.000 0.000 0.539 31 D N 3.480 123.931 120.400 0.085 0.000 2.470 31 D HA 0.063 4.702 4.640 -0.001 0.000 0.226 31 D C 1.606 177.949 176.300 0.072 0.000 1.196 31 D CA -0.696 53.417 54.000 0.188 0.000 0.979 31 D CB -0.232 40.678 40.800 0.185 0.000 1.059 31 D HN 0.620 8.990 8.370 -0.000 0.000 0.515 32 I N -0.669 119.889 120.570 -0.020 0.000 2.530 32 I HA -0.176 3.993 4.170 -0.001 0.000 0.257 32 I C 0.781 176.666 176.117 -0.386 0.000 1.179 32 I CA 1.053 62.194 61.300 -0.264 0.000 1.440 32 I CB -0.430 37.327 38.000 -0.405 0.000 1.087 32 I HN 0.037 8.247 8.210 -0.000 0.000 0.440 33 F N 1.668 121.654 119.950 0.059 0.000 2.797 33 F HA 0.377 4.904 4.527 -0.001 0.000 0.302 33 F C 2.395 178.202 175.800 0.010 0.000 1.130 33 F CA 0.371 58.368 58.000 -0.006 0.000 1.387 33 F CB -0.515 38.445 39.000 -0.066 0.000 1.107 33 F HN 0.094 8.394 8.300 -0.000 0.000 0.577 34 A N 0.224 123.120 122.820 0.127 0.000 2.208 34 A HA 0.500 4.819 4.320 -0.001 0.000 0.209 34 A C 1.558 179.175 177.584 0.054 0.000 1.161 34 A CA 0.365 52.456 52.037 0.090 0.000 0.782 34 A CB -0.804 18.241 19.000 0.076 0.000 0.816 34 A HN 0.163 8.313 8.150 -0.000 0.000 0.477 35 A N 0.465 123.307 122.820 0.037 0.000 2.406 35 A HA 0.415 4.734 4.320 -0.001 0.000 0.243 35 A C 0.926 178.526 177.584 0.026 0.000 1.082 35 A CA 0.327 52.376 52.037 0.019 0.000 0.786 35 A CB -0.014 18.983 19.000 -0.005 0.000 1.029 35 A HN 0.807 8.957 8.150 -0.000 0.000 0.495 36 S N 0.632 116.341 115.700 0.016 0.000 3.811 36 S HA 0.400 4.869 4.470 -0.001 0.000 0.205 36 S C 0.619 175.224 174.600 0.008 0.000 1.445 36 S CA 0.169 58.378 58.200 0.014 0.000 1.097 36 S CB -1.107 62.098 63.200 0.009 0.000 1.350 36 S HN 1.149 9.459 8.310 -0.000 0.000 0.471 37 K N 2.507 122.915 120.400 0.012 0.000 2.364 37 K HA -0.067 4.252 4.320 -0.001 0.000 0.265 37 K C 0.091 176.687 176.600 -0.008 0.000 1.189 37 K CA 0.386 56.673 56.287 0.001 0.000 1.224 37 K CB -1.175 31.332 32.500 0.011 0.000 0.813 37 K HN 0.792 9.042 8.250 -0.000 0.000 0.490 38 N N 1.187 119.879 118.700 -0.013 0.000 3.044 38 N HA 0.306 5.045 4.740 -0.001 0.000 0.254 38 N C -1.040 174.456 175.510 -0.023 0.000 1.253 38 N CA -0.547 52.494 53.050 -0.015 0.000 0.944 38 N CB 1.007 39.488 38.487 -0.010 0.000 1.217 38 N HN 0.337 8.717 8.380 -0.000 0.000 0.498 39 T N -0.083 114.451 114.554 -0.033 0.000 3.105 39 T HA 0.316 4.666 4.350 -0.001 0.000 0.321 39 T C -0.290 174.372 174.700 -0.064 0.000 1.135 39 T CA -0.626 61.446 62.100 -0.047 0.000 1.053 39 T CB 1.415 70.248 68.868 -0.058 0.000 1.133 39 T HN 0.511 8.751 8.240 -0.000 0.000 0.463 40 T N 0.932 115.450 114.554 -0.061 0.000 2.855 40 T HA 0.152 4.501 4.350 -0.001 0.000 0.322 40 T C 1.331 175.945 174.700 -0.142 0.000 1.088 40 T CA -0.274 61.782 62.100 -0.074 0.000 1.104 40 T CB 0.700 69.540 68.868 -0.047 0.000 0.996 40 T HN 0.692 8.932 8.240 -0.000 0.000 0.549 41 E N 0.635 120.729 120.200 -0.176 0.000 2.085 41 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 41 E C 2.111 178.423 176.600 -0.481 0.000 0.994 41 E CA 1.346 57.522 56.400 -0.373 0.000 0.801 41 E CB -0.049 29.498 29.700 -0.255 0.000 0.743 41 E HN 0.656 9.016 8.360 -0.000 0.000 0.453 42 K N 0.222 120.529 120.400 -0.155 0.000 2.097 42 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 42 K C 2.131 178.731 176.600 0.000 0.000 1.049 42 K CA 1.083 57.379 56.287 0.016 0.000 0.933 42 K CB -0.024 32.523 32.500 0.079 0.000 0.717 42 K HN 0.133 8.383 8.250 -0.000 0.000 0.442 43 E N -0.159 120.011 120.200 -0.050 0.000 2.150 43 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 43 E C 1.725 178.281 176.600 -0.074 0.000 0.985 43 E CA 1.069 57.450 56.400 -0.031 0.000 0.814 43 E CB 0.194 29.875 29.700 -0.031 0.000 0.752 43 E HN 0.244 8.604 8.360 -0.000 0.000 0.466 44 T N 0.593 115.042 114.554 -0.174 0.000 2.777 44 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 44 T C 1.371 176.009 174.700 -0.103 0.000 1.040 44 T CA 0.902 62.887 62.100 -0.191 0.000 1.141 44 T CB -0.233 68.472 68.868 -0.273 0.000 0.868 44 T HN 0.103 8.343 8.240 -0.000 0.000 0.444 45 F N 0.932 120.864 119.950 -0.030 0.000 2.134 45 F HA -0.056 4.470 4.527 -0.001 0.000 0.299 45 F C 2.839 178.540 175.800 -0.165 0.000 1.097 45 F CA -0.362 57.598 58.000 -0.067 0.000 1.264 45 F CB -1.547 37.436 39.000 -0.029 0.000 1.001 45 F HN 0.258 8.558 8.300 -0.000 0.000 0.479 46 c N 1.048 119.683 118.600 0.060 0.000 2.429 46 c HA -0.170 4.399 4.570 -0.001 0.000 0.277 46 c C 2.975 176.979 174.090 -0.143 0.000 1.262 46 c CA 1.020 57.319 56.329 -0.049 0.000 1.733 46 c CB -1.085 41.501 42.510 0.126 0.000 2.010 46 c HN 0.436 8.666 8.230 -0.000 0.000 0.483 47 R N 0.749 121.209 120.500 -0.067 0.000 2.073 47 R HA -0.087 4.253 4.340 -0.001 0.000 0.234 47 R C 2.516 178.772 176.300 -0.074 0.000 1.134 47 R CA 1.809 57.867 56.100 -0.070 0.000 0.952 47 R CB -0.592 29.652 30.300 -0.092 0.000 0.850 47 R HN 0.609 8.879 8.270 -0.000 0.000 0.433 48 A N 1.069 123.867 122.820 -0.036 0.000 1.898 48 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 48 A C 2.343 179.896 177.584 -0.052 0.000 1.181 48 A CA 1.586 53.689 52.037 0.110 0.000 0.620 48 A CB -0.632 18.472 19.000 0.173 0.000 0.819 48 A HN 0.406 8.556 8.150 -0.000 0.000 0.442 49 A N -1.118 121.503 122.820 -0.333 0.000 1.969 49 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 49 A C 2.271 179.566 177.584 -0.482 0.000 1.169 49 A CA 2.170 53.786 52.037 -0.701 0.000 0.635 49 A CB -1.081 16.864 19.000 -1.757 0.000 0.810 49 A HN 0.417 8.567 8.150 -0.000 0.000 0.445 50 T N -0.067 114.294 114.554 -0.322 0.000 2.737 50 T HA -0.120 4.229 4.350 -0.001 0.000 0.265 50 T C 2.028 176.700 174.700 -0.046 0.000 1.038 50 T CA 2.001 64.103 62.100 0.003 0.000 1.144 50 T CB -0.639 68.269 68.868 0.068 0.000 0.866 50 T HN 0.615 8.855 8.240 -0.000 0.000 0.434 51 V N 0.249 120.100 119.914 -0.103 0.000 2.548 51 V HA 0.025 4.144 4.120 -0.001 0.000 0.249 51 V C 2.232 178.223 176.094 -0.171 0.000 1.055 51 V CA 1.340 63.541 62.300 -0.164 0.000 1.065 51 V CB -1.102 30.552 31.823 -0.280 0.000 0.681 51 V HN 0.416 8.606 8.190 -0.000 0.000 0.462 52 L N -0.188 120.958 121.223 -0.129 0.000 2.109 52 L HA -0.005 4.335 4.340 -0.001 0.000 0.207 52 L C 2.961 179.793 176.870 -0.064 0.000 1.086 52 L CA 1.916 56.736 54.840 -0.032 0.000 0.760 52 L CB -0.587 41.507 42.059 0.058 0.000 0.910 52 L HN 0.282 8.512 8.230 -0.000 0.000 0.437 53 R N 0.169 120.571 120.500 -0.164 0.000 2.081 53 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 53 R C 2.340 178.237 176.300 -0.672 0.000 1.131 53 R CA 1.414 57.181 56.100 -0.556 0.000 0.960 53 R CB -0.045 30.216 30.300 -0.065 0.000 0.856 53 R HN 0.419 8.689 8.270 -0.000 0.000 0.436 54 Q N -0.639 118.923 119.800 -0.396 0.000 2.061 54 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 54 Q C 1.957 177.577 176.000 -0.633 0.000 0.984 54 Q CA 1.940 57.406 55.803 -0.563 0.000 0.846 54 Q CB -0.300 28.249 28.738 -0.314 0.000 0.902 54 Q HN 0.345 8.615 8.270 -0.000 0.000 0.421 55 F N 1.094 120.823 119.950 -0.368 0.000 2.069 55 F HA -0.317 4.209 4.527 -0.001 0.000 0.298 55 F C 2.360 178.147 175.800 -0.021 0.000 1.113 55 F CA 1.907 59.845 58.000 -0.103 0.000 1.214 55 F CB -0.331 38.679 39.000 0.017 0.000 0.978 55 F HN 0.195 8.495 8.300 -0.000 0.000 0.474 56 Y N -0.878 119.568 120.300 0.243 0.000 2.314 56 Y HA 0.038 4.588 4.550 -0.001 0.000 0.293 56 Y C 2.190 178.107 175.900 0.028 0.000 1.129 56 Y CA 0.774 58.983 58.100 0.182 0.000 1.201 56 Y CB -1.732 36.831 38.460 0.171 0.000 0.999 56 Y HN -0.031 8.249 8.280 -0.000 0.000 0.541 57 S N 0.278 115.831 115.700 -0.245 0.000 2.356 57 S HA -0.188 4.281 4.470 -0.001 0.000 0.223 57 S C 1.586 176.170 174.600 -0.026 0.000 1.032 57 S CA 1.640 59.763 58.200 -0.129 0.000 1.005 57 S CB -0.496 62.510 63.200 -0.324 0.000 0.867 57 S HN 0.613 8.923 8.310 -0.000 0.000 0.449 58 H N 0.253 119.164 119.070 -0.264 0.000 2.428 58 H HA 0.113 4.668 4.556 -0.002 0.000 0.296 58 H C 1.461 176.505 175.328 -0.472 0.000 1.062 58 H CA 1.033 56.823 56.048 -0.430 0.000 1.350 58 H CB -0.219 29.126 29.762 -0.695 0.000 1.403 58 H HN 0.481 8.761 8.280 -0.000 0.000 0.533 59 H N -0.638 118.403 119.070 -0.048 0.000 2.755 59 H HA 0.093 4.648 4.556 -0.001 0.000 0.273 59 H C 1.787 177.214 175.328 0.164 0.000 1.055 59 H CA 0.098 56.110 56.048 -0.058 0.000 1.191 59 H CB 0.797 30.345 29.762 -0.357 0.000 1.536 59 H HN 0.466 8.746 8.280 -0.000 0.000 0.529 60 E N 1.586 121.951 120.200 0.275 0.000 2.130 60 E HA -0.155 4.194 4.350 -0.001 0.000 0.196 60 E C 0.688 177.520 176.600 0.387 0.000 0.998 60 E CA 1.145 57.745 56.400 0.333 0.000 0.806 60 E CB 0.339 30.175 29.700 0.226 0.000 0.738 60 E HN 0.008 8.368 8.360 -0.000 0.000 0.459 61 K N 1.100 121.631 120.400 0.218 0.000 2.514 61 K HA 0.115 4.434 4.320 -0.001 0.000 0.207 61 K C -0.600 176.042 176.600 0.070 0.000 1.035 61 K CA -0.152 56.220 56.287 0.141 0.000 1.113 61 K CB 0.509 33.069 32.500 0.099 0.000 0.846 61 K HN 0.083 8.333 8.250 -0.000 0.000 0.491 62 D N 1.837 122.285 120.400 0.081 0.000 2.348 62 D HA -0.029 4.610 4.640 -0.001 0.000 0.253 62 D C 1.163 177.448 176.300 -0.025 0.000 1.161 62 D CA 0.300 54.330 54.000 0.050 0.000 0.876 62 D CB 1.409 42.302 40.800 0.155 0.000 1.160 62 D HN 0.211 8.581 8.370 -0.000 0.000 0.459 63 T N 1.972 116.510 114.554 -0.027 0.000 2.929 63 T HA -0.139 4.210 4.350 -0.001 0.000 0.271 63 T C 1.629 176.294 174.700 -0.059 0.000 1.085 63 T CA 0.822 62.890 62.100 -0.053 0.000 1.125 63 T CB -0.034 68.810 68.868 -0.040 0.000 0.874 63 T HN 0.410 8.650 8.240 -0.000 0.000 0.494 64 R N -0.351 120.124 120.500 -0.041 0.000 2.235 64 R HA 0.153 4.492 4.340 -0.001 0.000 0.213 64 R C 2.061 178.324 176.300 -0.062 0.000 1.059 64 R CA 1.126 57.202 56.100 -0.039 0.000 0.997 64 R CB -0.381 29.904 30.300 -0.024 0.000 0.884 64 R HN 0.477 8.747 8.270 -0.000 0.000 0.462 65 c N -0.818 117.710 118.600 -0.121 0.000 2.820 65 c HA 0.240 4.809 4.570 -0.001 0.000 0.323 65 c C 2.186 176.006 174.090 -0.450 0.000 1.279 65 c CA -0.402 55.800 56.329 -0.211 0.000 1.790 65 c CB -0.282 42.120 42.510 -0.180 0.000 2.328 65 c HN 0.382 8.612 8.230 -0.000 0.000 0.579 66 L N 1.516 122.494 121.223 -0.409 0.000 2.131 66 L HA 0.148 4.487 4.340 -0.001 0.000 0.210 66 L C 1.370 178.203 176.870 -0.061 0.000 1.092 66 L CA 1.612 56.265 54.840 -0.312 0.000 0.759 66 L CB -0.733 41.207 42.059 -0.200 0.000 0.903 66 L HN 0.623 8.853 8.230 -0.000 0.000 0.435 67 G N -2.285 106.474 108.800 -0.067 0.000 2.675 67 G HA2 0.003 3.962 3.960 -0.001 0.000 0.686 67 G HA3 0.003 3.962 3.960 -0.001 0.000 0.686 67 G C 0.174 175.058 174.900 -0.028 0.000 1.215 67 G CA -0.371 44.737 45.100 0.012 0.000 0.777 67 G HN 0.157 8.447 8.290 -0.000 0.000 0.638 68 A N 0.469 123.289 122.820 0.000 0.000 1.901 68 A HA 0.604 4.923 4.320 -0.001 0.000 0.210 68 A C 1.870 179.461 177.584 0.012 0.000 1.208 68 A CA 2.367 54.396 52.037 -0.013 0.000 0.644 68 A CB -0.485 18.512 19.000 -0.005 0.000 0.863 68 A HN 2.430 10.579 8.150 -0.000 0.000 0.454 69 T N -3.876 110.708 114.554 0.050 0.000 2.881 69 T HA 0.610 4.959 4.350 -0.001 0.000 0.278 69 T C 1.246 176.019 174.700 0.122 0.000 0.982 69 T CA -0.014 62.126 62.100 0.066 0.000 0.989 69 T CB 1.439 70.344 68.868 0.061 0.000 1.058 69 T HN 0.562 8.802 8.240 -0.000 0.000 0.529 70 A N 0.088 122.980 122.820 0.120 0.000 1.883 70 A HA -0.156 4.163 4.320 -0.001 0.000 0.217 70 A C 2.409 180.106 177.584 0.189 0.000 1.186 70 A CA 2.074 54.214 52.037 0.171 0.000 0.624 70 A CB -1.288 17.776 19.000 0.107 0.000 0.822 70 A HN 0.986 9.136 8.150 -0.000 0.000 0.444 71 Q N -0.797 119.082 119.800 0.131 0.000 2.084 71 Q HA -0.257 4.083 4.340 -0.001 0.000 0.202 71 Q C 2.226 178.337 176.000 0.185 0.000 0.978 71 Q CA 1.835 57.719 55.803 0.136 0.000 0.844 71 Q CB -0.164 28.625 28.738 0.084 0.000 0.898 71 Q HN 0.808 9.078 8.270 -0.000 0.000 0.426 72 Q N -0.713 119.190 119.800 0.171 0.000 2.079 72 Q HA -0.158 4.181 4.340 -0.001 0.000 0.200 72 Q C 1.851 178.014 176.000 0.271 0.000 0.974 72 Q CA 1.339 57.249 55.803 0.177 0.000 0.840 72 Q CB -0.138 28.678 28.738 0.130 0.000 0.898 72 Q HN 0.357 8.627 8.270 -0.000 0.000 0.430 73 F N 0.526 120.542 119.950 0.111 0.000 2.146 73 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 73 F C 2.191 178.087 175.800 0.161 0.000 1.096 73 F CA 1.853 59.931 58.000 0.129 0.000 1.275 73 F CB -0.615 38.444 39.000 0.099 0.000 1.008 73 F HN 0.160 8.460 8.300 -0.000 0.000 0.480 74 H N 0.142 119.220 119.070 0.012 0.000 2.319 74 H HA -0.088 4.467 4.556 -0.001 0.000 0.299 74 H C 2.424 177.718 175.328 -0.057 0.000 1.092 74 H CA 2.285 58.264 56.048 -0.116 0.000 1.302 74 H CB -0.162 29.575 29.762 -0.042 0.000 1.373 74 H HN 0.177 8.457 8.280 -0.000 0.000 0.497 75 R N -1.317 119.192 120.500 0.014 0.000 2.115 75 R HA -0.129 4.210 4.340 -0.001 0.000 0.230 75 R C 2.247 178.534 176.300 -0.021 0.000 1.111 75 R CA 1.314 57.395 56.100 -0.032 0.000 0.976 75 R CB -0.372 29.979 30.300 0.085 0.000 0.870 75 R HN 0.500 8.770 8.270 -0.000 0.000 0.445 76 H N 1.336 120.399 119.070 -0.012 0.000 2.326 76 H HA -0.031 4.524 4.556 -0.002 0.000 0.301 76 H C 1.656 176.955 175.328 -0.048 0.000 1.081 76 H CA 1.690 57.758 56.048 0.033 0.000 1.334 76 H CB 0.208 30.059 29.762 0.149 0.000 1.385 76 H HN -0.030 8.250 8.280 -0.000 0.000 0.504 77 K N -0.377 119.879 120.400 -0.239 0.000 2.097 77 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 77 K C 2.314 178.720 176.600 -0.324 0.000 1.049 77 K CA 1.423 57.505 56.287 -0.341 0.000 0.933 77 K CB -0.033 32.213 32.500 -0.424 0.000 0.717 77 K HN 0.279 8.529 8.250 -0.000 0.000 0.442 78 Q N 1.378 120.963 119.800 -0.359 0.000 2.084 78 Q HA -0.143 4.196 4.340 -0.001 0.000 0.202 78 Q C 1.955 177.836 176.000 -0.197 0.000 0.978 78 Q CA 1.171 56.797 55.803 -0.295 0.000 0.844 78 Q CB -0.229 28.298 28.738 -0.352 0.000 0.898 78 Q HN 0.235 8.505 8.270 -0.000 0.000 0.426 79 L N -0.320 120.798 121.223 -0.176 0.000 2.012 79 L HA -0.161 4.178 4.340 -0.001 0.000 0.210 79 L C 1.911 178.709 176.870 -0.119 0.000 1.073 79 L CA 1.617 56.391 54.840 -0.110 0.000 0.748 79 L CB -0.531 41.501 42.059 -0.045 0.000 0.891 79 L HN 0.308 8.538 8.230 -0.000 0.000 0.431 80 I N -0.414 120.032 120.570 -0.208 0.000 2.226 80 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 80 I C 2.712 178.708 176.117 -0.201 0.000 1.100 80 I CA 1.313 62.510 61.300 -0.173 0.000 1.374 80 I CB -1.246 36.617 38.000 -0.230 0.000 1.057 80 I HN 0.366 8.576 8.210 -0.000 0.000 0.413 81 R N 0.562 120.946 120.500 -0.193 0.000 2.083 81 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 81 R C 1.880 178.093 176.300 -0.146 0.000 1.137 81 R CA 1.601 57.598 56.100 -0.172 0.000 0.951 81 R CB -0.237 29.974 30.300 -0.149 0.000 0.851 81 R HN 0.382 8.652 8.270 -0.000 0.000 0.434 82 D N 0.545 120.873 120.400 -0.120 0.000 2.144 82 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 82 D C 1.995 178.254 176.300 -0.068 0.000 0.978 82 D CA 0.860 54.810 54.000 -0.084 0.000 0.833 82 D CB -0.050 40.709 40.800 -0.068 0.000 0.961 82 D HN 0.174 8.544 8.370 -0.000 0.000 0.470 83 L N 0.559 121.742 121.223 -0.065 0.000 2.056 83 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 83 L C 2.330 179.167 176.870 -0.055 0.000 1.078 83 L CA 1.116 55.956 54.840 0.001 0.000 0.749 83 L CB -0.196 41.935 42.059 0.120 0.000 0.901 83 L HN -0.050 8.180 8.230 -0.000 0.000 0.433 84 K N -0.254 119.976 120.400 -0.282 0.000 2.097 84 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 84 K C 2.223 178.767 176.600 -0.094 0.000 1.049 84 K CA 1.183 57.265 56.287 -0.342 0.000 0.933 84 K CB -0.166 32.048 32.500 -0.477 0.000 0.717 84 K HN 0.192 8.442 8.250 -0.000 0.000 0.442 85 R N 1.104 121.554 120.500 -0.082 0.000 2.075 85 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 85 R C 2.284 178.576 176.300 -0.014 0.000 1.126 85 R CA 1.063 57.139 56.100 -0.039 0.000 0.963 85 R CB -0.258 30.013 30.300 -0.049 0.000 0.858 85 R HN 0.106 8.376 8.270 -0.000 0.000 0.435 86 L N 1.439 122.654 121.223 -0.014 0.000 2.017 86 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 86 L C 1.587 178.456 176.870 -0.001 0.000 1.073 86 L CA 2.212 57.047 54.840 -0.009 0.000 0.745 86 L CB -0.837 41.226 42.059 0.007 0.000 0.894 86 L HN 0.193 8.423 8.230 -0.000 0.000 0.432 87 D N -0.798 119.632 120.400 0.050 0.000 2.097 87 D HA -0.230 4.409 4.640 -0.001 0.000 0.195 87 D C 2.397 178.776 176.300 0.132 0.000 0.989 87 D CA 1.287 55.328 54.000 0.067 0.000 0.827 87 D CB -0.100 40.881 40.800 0.302 0.000 0.966 87 D HN 0.298 8.668 8.370 -0.000 0.000 0.456 88 R N 0.137 120.747 120.500 0.183 0.000 2.096 88 R HA -0.163 4.176 4.340 -0.001 0.000 0.240 88 R C 1.863 178.244 176.300 0.134 0.000 1.139 88 R CA 1.560 57.783 56.100 0.206 0.000 0.952 88 R CB -0.164 30.199 30.300 0.104 0.000 0.854 88 R HN 0.200 8.470 8.270 -0.000 0.000 0.436 89 N N 0.612 119.335 118.700 0.039 0.000 2.142 89 N HA -0.142 4.597 4.740 -0.001 0.000 0.186 89 N C 1.961 177.425 175.510 -0.077 0.000 1.023 89 N CA 1.263 54.299 53.050 -0.023 0.000 0.852 89 N CB -0.174 38.278 38.487 -0.058 0.000 0.998 89 N HN 0.259 8.639 8.380 -0.000 0.000 0.424 90 L N -0.691 120.460 121.223 -0.120 0.000 2.042 90 L HA -0.146 4.194 4.340 -0.001 0.000 0.210 90 L C 2.223 179.030 176.870 -0.104 0.000 1.076 90 L CA 1.248 55.957 54.840 -0.217 0.000 0.749 90 L CB -0.467 41.433 42.059 -0.264 0.000 0.893 90 L HN 0.253 8.483 8.230 -0.000 0.000 0.432 91 W N -0.251 121.068 121.300 0.031 0.000 2.374 91 W HA -0.101 4.558 4.660 -0.001 0.000 0.288 91 W C 2.486 179.029 176.519 0.040 0.000 1.218 91 W CA 0.657 58.033 57.345 0.052 0.000 1.245 91 W CB -0.588 28.903 29.460 0.051 0.000 1.126 91 W HN 0.143 8.323 8.180 -0.000 0.000 0.545 92 G N 0.237 109.174 108.800 0.228 0.000 2.422 92 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 92 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 92 G C 1.449 176.415 174.900 0.110 0.000 1.146 92 G CA 0.742 45.922 45.100 0.134 0.000 0.769 92 G HN 0.209 8.499 8.290 -0.000 0.000 0.547 93 L N 0.228 121.474 121.223 0.038 0.000 2.179 93 L HA 0.128 4.467 4.340 -0.001 0.000 0.208 93 L C 3.284 180.296 176.870 0.237 0.000 1.096 93 L CA 0.675 55.533 54.840 0.029 0.000 0.779 93 L CB -0.151 41.681 42.059 -0.377 0.000 0.922 93 L HN 0.315 8.545 8.230 -0.000 0.000 0.443 94 A N -0.244 122.732 122.820 0.260 0.000 1.898 94 A HA 0.001 4.321 4.320 -0.001 0.000 0.216 94 A C 1.810 179.547 177.584 0.254 0.000 1.181 94 A CA 1.186 53.412 52.037 0.315 0.000 0.620 94 A CB -0.853 18.332 19.000 0.308 0.000 0.819 94 A HN 0.488 8.638 8.150 -0.000 0.000 0.442 95 G N -2.151 106.794 108.800 0.242 0.000 2.249 95 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.273 95 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.273 95 G C -0.199 174.796 174.900 0.159 0.000 1.036 95 G CA 0.768 45.976 45.100 0.180 0.000 0.824 95 G HN 1.173 9.463 8.290 -0.000 0.000 0.504 96 L N -1.692 119.660 121.223 0.215 0.000 2.866 96 L HA 0.465 4.804 4.340 -0.001 0.000 0.262 96 L C 0.280 177.313 176.870 0.272 0.000 0.986 96 L CA -0.233 54.714 54.840 0.178 0.000 0.925 96 L CB 1.014 43.156 42.059 0.139 0.000 1.484 96 L HN 0.078 8.307 8.230 -0.000 0.000 0.414 97 N N -0.931 117.864 118.700 0.158 0.000 2.257 97 N HA 0.049 4.788 4.740 -0.001 0.000 0.200 97 N C -0.307 175.302 175.510 0.164 0.000 1.163 97 N CA 0.249 53.392 53.050 0.155 0.000 0.891 97 N CB 0.618 39.041 38.487 -0.108 0.000 1.067 97 N HN 0.424 8.804 8.380 -0.000 0.000 0.497 98 S N 1.350 117.118 115.700 0.113 0.000 2.681 98 S HA 0.267 4.736 4.470 -0.001 0.000 0.313 98 S C -0.344 174.309 174.600 0.087 0.000 1.137 98 S CA -0.586 57.664 58.200 0.082 0.000 1.045 98 S CB -0.919 62.311 63.200 0.050 0.000 1.208 98 S HN 0.347 8.657 8.310 -0.000 0.000 0.523 99 c N 3.898 122.555 118.600 0.096 0.000 3.296 99 c HA 0.516 5.085 4.570 -0.001 0.000 0.317 99 c C -2.732 171.389 174.090 0.051 0.000 1.040 99 c CA -2.205 54.164 56.329 0.068 0.000 1.352 99 c CB -0.793 41.762 42.510 0.076 0.000 1.797 99 c HN 0.499 8.729 8.230 -0.000 0.000 0.552 100 P HA 0.239 4.659 4.420 -0.000 0.000 0.265 100 P C 0.199 177.506 177.300 0.011 0.000 1.193 100 P CA 0.370 63.485 63.100 0.025 0.000 0.765 100 P CB 0.656 32.367 31.700 0.018 0.000 0.823 101 V N 0.792 120.711 119.914 0.007 0.000 2.370 101 V HA 0.464 4.583 4.120 -0.001 0.000 0.283 101 V C 0.579 176.671 176.094 -0.004 0.000 1.023 101 V CA -0.331 61.964 62.300 -0.008 0.000 0.857 101 V CB 1.776 33.589 31.823 -0.017 0.000 0.985 101 V HN 0.211 8.401 8.190 -0.000 0.000 0.443 102 K N 1.779 122.176 120.400 -0.006 0.000 2.360 102 K HA 0.360 4.679 4.320 -0.001 0.000 0.196 102 K C 0.470 177.072 176.600 0.002 0.000 1.049 102 K CA 0.112 56.399 56.287 -0.000 0.000 1.049 102 K CB 0.067 32.567 32.500 0.000 0.000 0.881 102 K HN 0.864 9.114 8.250 -0.000 0.000 0.542 103 E N 0.052 120.252 120.200 -0.000 0.000 2.414 103 E HA 0.073 4.422 4.350 -0.001 0.000 0.263 103 E C 0.805 177.415 176.600 0.015 0.000 1.000 103 E CA 0.352 56.757 56.400 0.008 0.000 0.914 103 E CB 1.026 30.732 29.700 0.009 0.000 0.948 103 E HN 0.200 8.560 8.360 -0.000 0.000 0.444 104 A N 4.399 127.231 122.820 0.020 0.000 1.861 104 A HA -0.074 4.245 4.320 -0.001 0.000 0.212 104 A C 1.101 178.703 177.584 0.030 0.000 1.199 104 A CA 0.337 52.387 52.037 0.022 0.000 0.613 104 A CB -0.329 18.683 19.000 0.020 0.000 0.846 104 A HN 0.731 8.881 8.150 -0.000 0.000 0.446 105 N N 1.334 120.056 118.700 0.037 0.000 2.292 105 N HA -0.058 4.681 4.740 -0.001 0.000 0.258 105 N C -0.853 174.692 175.510 0.058 0.000 1.261 105 N CA 0.503 53.583 53.050 0.049 0.000 0.845 105 N CB 0.251 38.773 38.487 0.058 0.000 1.064 105 N HN 0.335 8.715 8.380 -0.000 0.000 0.471 106 Q N 1.441 121.278 119.800 0.061 0.000 2.282 106 Q HA 0.280 4.619 4.340 -0.001 0.000 0.260 106 Q C -0.405 175.649 176.000 0.090 0.000 0.964 106 Q CA -0.597 55.248 55.803 0.070 0.000 0.880 106 Q CB 1.918 30.695 28.738 0.064 0.000 1.286 106 Q HN 0.718 8.988 8.270 -0.000 0.000 0.445 107 S N -0.194 115.575 115.700 0.115 0.000 2.607 107 S HA 0.582 5.052 4.470 -0.001 0.000 0.303 107 S C 0.073 174.741 174.600 0.115 0.000 1.086 107 S CA -0.611 57.667 58.200 0.131 0.000 0.995 107 S CB 1.402 64.719 63.200 0.194 0.000 1.084 107 S HN 0.585 8.895 8.310 -0.000 0.000 0.507 108 T N 0.417 115.032 114.554 0.101 0.000 2.906 108 T HA 0.124 4.474 4.350 -0.001 0.000 0.320 108 T C 1.194 175.938 174.700 0.073 0.000 1.088 108 T CA -0.275 61.875 62.100 0.083 0.000 1.120 108 T CB 0.194 69.101 68.868 0.065 0.000 1.000 108 T HN 0.756 8.996 8.240 -0.000 0.000 0.550 109 L N 1.135 122.354 121.223 -0.007 0.000 2.042 109 L HA -0.068 4.271 4.340 -0.001 0.000 0.210 109 L C 2.706 179.569 176.870 -0.011 0.000 1.076 109 L CA 2.226 56.979 54.840 -0.144 0.000 0.749 109 L CB -0.952 40.781 42.059 -0.545 0.000 0.893 109 L HN 0.995 9.225 8.230 -0.000 0.000 0.432 110 E N -0.300 119.898 120.200 -0.003 0.000 2.049 110 E HA -0.305 4.044 4.350 -0.001 0.000 0.198 110 E C 1.904 178.530 176.600 0.043 0.000 1.007 110 E CA 2.127 58.535 56.400 0.014 0.000 0.809 110 E CB -0.310 29.398 29.700 0.013 0.000 0.749 110 E HN 0.755 9.115 8.360 -0.000 0.000 0.450 111 N N -0.755 117.985 118.700 0.067 0.000 2.188 111 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 111 N C 1.770 177.338 175.510 0.097 0.000 1.018 111 N CA 0.970 54.059 53.050 0.065 0.000 0.858 111 N CB -0.229 38.302 38.487 0.074 0.000 0.989 111 N HN 0.154 8.534 8.380 -0.000 0.000 0.426 112 F N 1.784 121.752 119.950 0.029 0.000 2.134 112 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 112 F C 1.823 177.660 175.800 0.062 0.000 1.097 112 F CA 1.161 59.225 58.000 0.108 0.000 1.264 112 F CB -0.124 38.938 39.000 0.104 0.000 1.001 112 F HN -0.045 8.255 8.300 -0.000 0.000 0.479 113 L N -0.040 121.305 121.223 0.203 0.000 2.083 113 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 113 L C 2.495 179.322 176.870 -0.071 0.000 1.083 113 L CA 1.112 55.989 54.840 0.061 0.000 0.752 113 L CB -0.740 41.354 42.059 0.058 0.000 0.899 113 L HN 0.110 8.340 8.230 -0.000 0.000 0.433 114 E N -0.031 120.125 120.200 -0.074 0.000 2.110 114 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 114 E C 2.245 178.722 176.600 -0.206 0.000 0.988 114 E CA 0.917 57.251 56.400 -0.111 0.000 0.804 114 E CB -0.102 29.552 29.700 -0.078 0.000 0.745 114 E HN 0.220 8.580 8.360 -0.000 0.000 0.458 115 R N 1.036 121.348 120.500 -0.313 0.000 2.075 115 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 115 R C 2.272 178.156 176.300 -0.694 0.000 1.126 115 R CA 0.637 56.402 56.100 -0.558 0.000 0.963 115 R CB -0.893 28.918 30.300 -0.814 0.000 0.858 115 R HN 0.155 8.425 8.270 -0.000 0.000 0.435 116 L N 1.049 121.897 121.223 -0.626 0.000 2.079 116 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 116 L C 2.059 178.812 176.870 -0.195 0.000 1.081 116 L CA 2.009 56.633 54.840 -0.359 0.000 0.752 116 L CB -0.604 41.350 42.059 -0.174 0.000 0.896 116 L HN 0.213 8.443 8.230 -0.000 0.000 0.433 117 K N -1.552 118.744 120.400 -0.173 0.000 2.057 117 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 117 K C 1.901 178.432 176.600 -0.115 0.000 1.049 117 K CA 1.819 58.039 56.287 -0.112 0.000 0.931 117 K CB -0.199 32.242 32.500 -0.098 0.000 0.714 117 K HN 0.363 8.613 8.250 -0.000 0.000 0.440 118 T N 1.335 115.793 114.554 -0.159 0.000 2.720 118 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 118 T C 1.769 176.400 174.700 -0.115 0.000 1.037 118 T CA 1.609 63.625 62.100 -0.139 0.000 1.144 118 T CB -0.170 68.594 68.868 -0.174 0.000 0.864 118 T HN 0.185 8.425 8.240 -0.000 0.000 0.444 119 I N 0.613 121.090 120.570 -0.155 0.000 2.226 119 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 119 I C 2.430 178.557 176.117 0.015 0.000 1.100 119 I CA 0.977 62.229 61.300 -0.080 0.000 1.374 119 I CB -0.243 37.700 38.000 -0.095 0.000 1.057 119 I HN 0.217 8.427 8.210 -0.000 0.000 0.413 120 M N -0.130 119.484 119.600 0.024 0.000 2.200 120 M HA -0.122 4.358 4.480 -0.001 0.000 0.265 120 M C 2.357 178.701 176.300 0.074 0.000 1.066 120 M CA 1.623 56.971 55.300 0.080 0.000 1.127 120 M CB -1.194 31.435 32.600 0.048 0.000 1.379 120 M HN 0.171 8.461 8.290 -0.000 0.000 0.420 121 R N 0.017 120.526 120.500 0.014 0.000 2.115 121 R HA -0.174 4.165 4.340 -0.001 0.000 0.230 121 R C 2.128 178.468 176.300 0.066 0.000 1.111 121 R CA 1.396 57.502 56.100 0.010 0.000 0.976 121 R CB -0.266 30.003 30.300 -0.051 0.000 0.870 121 R HN 0.350 8.620 8.270 -0.000 0.000 0.445 122 E N 1.368 121.593 120.200 0.041 0.000 2.072 122 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 122 E C 1.461 178.107 176.600 0.077 0.000 0.985 122 E CA 1.482 57.908 56.400 0.044 0.000 0.801 122 E CB 0.139 29.844 29.700 0.009 0.000 0.750 122 E HN 0.136 8.496 8.360 -0.000 0.000 0.452 123 K N -0.823 119.637 120.400 0.100 0.000 2.057 123 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 123 K C 2.146 178.820 176.600 0.124 0.000 1.049 123 K CA 1.451 57.807 56.287 0.116 0.000 0.931 123 K CB -0.411 32.191 32.500 0.170 0.000 0.714 123 K HN 0.201 8.451 8.250 -0.000 0.000 0.440 124 Y N 1.327 121.642 120.300 0.026 0.000 2.145 124 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 124 Y C 2.703 178.607 175.900 0.008 0.000 1.145 124 Y CA 1.669 59.777 58.100 0.013 0.000 1.148 124 Y CB -0.475 37.985 38.460 0.001 0.000 0.981 124 Y HN -0.011 8.269 8.280 -0.000 0.000 0.507 125 S N -0.193 115.659 115.700 0.254 0.000 2.370 125 S HA -0.181 4.288 4.470 -0.001 0.000 0.226 125 S C 2.020 176.654 174.600 0.057 0.000 1.033 125 S CA 1.432 59.723 58.200 0.152 0.000 1.011 125 S CB -0.276 62.986 63.200 0.102 0.000 0.852 125 S HN 0.363 8.673 8.310 -0.000 0.000 0.457 126 K N 0.290 120.715 120.400 0.041 0.000 2.439 126 K HA 0.117 4.436 4.320 -0.001 0.000 0.197 126 K C 1.949 178.540 176.600 -0.015 0.000 1.041 126 K CA 0.465 56.761 56.287 0.014 0.000 0.970 126 K CB -0.668 31.844 32.500 0.020 0.000 0.773 126 K HN 0.459 8.709 8.250 -0.000 0.000 0.479 127 c N 0.043 118.612 118.600 -0.053 0.000 2.551 127 c HA 0.156 4.726 4.570 -0.001 0.000 0.277 127 c C 1.551 175.566 174.090 -0.124 0.000 1.349 127 c CA -0.210 56.057 56.329 -0.104 0.000 1.750 127 c CB 0.007 42.404 42.510 -0.189 0.000 2.058 127 c HN 0.235 8.465 8.230 -0.000 0.000 0.518 128 S N 0.495 116.123 115.700 -0.120 0.000 2.638 128 S HA 0.509 4.978 4.470 -0.001 0.000 0.298 128 S C 0.370 174.952 174.600 -0.030 0.000 1.111 128 S CA -0.326 57.816 58.200 -0.097 0.000 1.027 128 S CB 0.954 64.100 63.200 -0.090 0.000 1.064 128 S HN 0.599 8.909 8.310 -0.000 0.000 0.525 129 S N 0.000 115.689 115.700 -0.019 0.000 2.498 129 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 129 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 129 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 129 S HN 0.000 8.310 8.310 -0.000 0.000 0.517