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 1bbn_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEAHKcDIT LQEIIKTLNS LTEQKTLcTE LTVTDIFAAS KDTTEKETFc DATA SEQUENCE RAATVLRQFY SHHEKDTRcL GATAQQFHRH KQLIRFLKRL DRNLWGLAGL DATA SEQUENCE NScPVKEADQ STLENFLERL KTIMREKYSK cSS 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 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 1 E C 0.000 176.586 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 2 A N 1.797 124.601 122.820 -0.028 0.000 1.608 2 A HA -0.031 4.266 4.320 -0.037 0.000 0.188 2 A C -0.971 176.585 177.584 -0.046 0.000 2.043 2 A CA -0.043 51.973 52.037 -0.036 0.000 1.646 2 A CB 0.647 19.628 19.000 -0.032 0.000 1.588 2 A HN 0.189 8.324 8.150 -0.026 0.000 0.277 3 E N 1.477 121.651 120.200 -0.043 0.000 2.105 3 E HA 0.156 4.458 4.350 -0.080 0.000 0.285 3 E C -1.189 175.373 176.600 -0.063 0.000 1.055 3 E CA -0.194 56.169 56.400 -0.061 0.000 0.843 3 E CB 0.101 29.773 29.700 -0.045 0.000 1.067 3 E HN 0.226 8.566 8.360 -0.033 0.000 0.398 4 A N 4.032 126.785 122.820 -0.112 0.000 2.526 4 A HA 0.168 4.477 4.320 -0.019 0.000 0.306 4 A C -2.531 174.921 177.584 -0.220 0.000 1.088 4 A CA -0.189 51.802 52.037 -0.078 0.000 0.600 4 A CB 1.497 20.498 19.000 0.002 0.000 1.423 4 A HN 0.238 8.299 8.150 -0.149 0.000 0.582 5 H N 0.030 119.090 119.070 -0.016 0.000 2.673 5 H HA 0.177 4.727 4.556 -0.010 0.000 0.293 5 H C -0.789 174.523 175.328 -0.027 0.000 1.065 5 H CA -1.260 54.780 56.048 -0.013 0.000 1.236 5 H CB 0.824 30.584 29.762 -0.003 0.000 1.389 5 H HN 0.158 8.570 8.280 0.221 0.000 0.481 6 K N 5.233 125.647 120.400 0.024 0.000 2.253 6 K HA -0.207 4.098 4.320 -0.024 0.000 0.273 6 K C -0.971 175.625 176.600 -0.007 0.000 1.118 6 K CA 1.194 57.474 56.287 -0.011 0.000 1.100 6 K CB -2.084 30.394 32.500 -0.036 0.000 0.932 6 K HN 0.653 8.891 8.250 -0.020 0.000 0.433 7 c N 4.061 122.641 118.600 -0.034 0.000 5.630 7 c HA -0.064 4.407 4.570 -0.164 0.000 0.383 7 c C -0.228 173.773 174.090 -0.148 0.000 0.951 7 c CA 1.275 57.545 56.329 -0.098 0.000 2.381 7 c CB 0.498 43.007 42.510 -0.003 0.000 2.471 7 c HN 0.521 8.734 8.230 -0.030 0.000 0.397 8 D N 1.884 122.242 120.400 -0.071 0.000 2.120 8 D HA -0.109 4.479 4.640 -0.087 0.000 0.202 8 D C 1.386 177.634 176.300 -0.086 0.000 0.972 8 D CA 3.415 57.372 54.000 -0.071 0.000 0.837 8 D CB 0.681 41.465 40.800 -0.025 0.000 0.989 8 D HN -0.485 7.872 8.370 -0.022 0.000 0.469 9 I N -0.925 119.600 120.570 -0.074 0.000 2.522 9 I HA -0.035 4.096 4.170 -0.065 0.000 0.240 9 I C 1.423 177.481 176.117 -0.098 0.000 1.078 9 I CA 3.725 64.982 61.300 -0.072 0.000 1.422 9 I CB 0.112 38.080 38.000 -0.052 0.000 1.188 9 I HN 0.013 8.188 8.210 -0.059 0.000 0.442 10 T N 1.184 115.675 114.554 -0.104 0.000 2.759 10 T HA -0.281 4.006 4.350 -0.104 0.000 0.269 10 T C 1.595 176.189 174.700 -0.176 0.000 1.042 10 T CA 4.686 66.713 62.100 -0.122 0.000 1.140 10 T CB -0.450 68.349 68.868 -0.115 0.000 0.864 10 T HN -0.122 8.065 8.240 -0.089 0.000 0.455 11 L N -2.007 119.072 121.223 -0.241 0.000 2.102 11 L HA -0.139 3.976 4.340 -0.375 0.000 0.202 11 L C 0.942 177.600 176.870 -0.353 0.000 1.076 11 L CA 3.196 57.795 54.840 -0.402 0.000 0.761 11 L CB -0.314 41.348 42.059 -0.661 0.000 0.921 11 L HN -0.167 7.921 8.230 -0.214 0.015 0.444 12 Q N -0.887 118.754 119.800 -0.265 0.000 2.181 12 Q HA -0.458 3.789 4.340 -0.155 0.000 0.205 12 Q C 1.899 177.845 176.000 -0.090 0.000 0.980 12 Q CA 3.326 59.037 55.803 -0.153 0.000 0.862 12 Q CB -0.687 27.993 28.738 -0.097 0.000 0.905 12 Q HN -0.427 7.698 8.270 -0.243 0.000 0.429 13 E N -0.134 120.011 120.200 -0.092 0.000 2.107 13 E HA -0.226 4.108 4.350 -0.026 0.000 0.191 13 E C 2.401 178.975 176.600 -0.043 0.000 0.982 13 E CA 2.301 58.670 56.400 -0.053 0.000 0.809 13 E CB 0.017 29.681 29.700 -0.059 0.000 0.756 13 E HN -0.521 7.754 8.360 -0.117 0.015 0.459 14 I N -0.565 119.952 120.570 -0.089 0.000 2.756 14 I HA -0.340 3.805 4.170 -0.042 0.000 0.262 14 I C 1.736 177.845 176.117 -0.013 0.000 1.225 14 I CA 3.272 64.528 61.300 -0.075 0.000 1.472 14 I CB 0.037 37.933 38.000 -0.172 0.000 1.094 14 I HN -0.643 7.386 8.210 -0.135 0.100 0.454 15 I N 1.475 122.041 120.570 -0.007 0.000 2.277 15 I HA -0.602 3.632 4.170 0.106 0.000 0.243 15 I C 1.328 177.478 176.117 0.054 0.000 1.094 15 I CA 4.331 65.668 61.300 0.062 0.000 1.393 15 I CB -0.059 37.988 38.000 0.079 0.000 1.078 15 I HN -0.135 7.863 8.210 -0.052 0.182 0.417 16 K N -0.580 119.847 120.400 0.044 0.000 2.152 16 K HA -0.363 3.982 4.320 0.041 0.000 0.206 16 K C 2.669 179.329 176.600 0.100 0.000 1.048 16 K CA 3.730 60.052 56.287 0.058 0.000 0.933 16 K CB -0.148 32.388 32.500 0.060 0.000 0.721 16 K HN -0.664 7.601 8.250 0.026 0.000 0.447 17 T N 1.514 116.153 114.554 0.142 0.000 2.857 17 T HA -0.275 4.390 4.350 0.524 0.000 0.266 17 T C 1.483 176.267 174.700 0.139 0.000 1.048 17 T CA 3.987 66.252 62.100 0.275 0.000 1.139 17 T CB -0.351 68.653 68.868 0.226 0.000 0.874 17 T HN -0.436 7.844 8.240 0.097 0.018 0.455 18 L N 0.765 122.036 121.223 0.080 0.000 2.131 18 L HA -0.232 4.133 4.340 0.042 0.000 0.210 18 L C 1.353 178.215 176.870 -0.013 0.000 1.092 18 L CA 2.805 57.668 54.840 0.039 0.000 0.759 18 L CB -0.666 41.428 42.059 0.058 0.000 0.903 18 L HN -0.471 7.710 8.230 0.078 0.096 0.435 19 N N -2.300 116.390 118.700 -0.016 0.000 2.376 19 N HA -0.083 4.626 4.740 -0.053 0.000 0.177 19 N C 2.747 178.185 175.510 -0.119 0.000 1.024 19 N CA 1.766 54.785 53.050 -0.052 0.000 0.893 19 N CB -0.022 38.448 38.487 -0.028 0.000 0.980 19 N HN -0.413 7.847 8.380 0.014 0.128 0.439 20 S N 1.949 117.536 115.700 -0.188 0.000 2.368 20 S HA -0.226 4.022 4.470 -0.371 0.000 0.225 20 S C 1.662 176.007 174.600 -0.424 0.000 1.030 20 S CA 3.907 61.830 58.200 -0.463 0.000 0.999 20 S CB 0.024 62.563 63.200 -1.101 0.000 0.844 20 S HN -0.429 7.676 8.310 -0.107 0.141 0.459 21 L N -1.544 119.509 121.223 -0.283 0.000 2.362 21 L HA -0.133 4.090 4.340 -0.194 0.000 0.219 21 L C 0.579 177.375 176.870 -0.124 0.000 1.134 21 L CA 2.310 57.044 54.840 -0.177 0.000 0.807 21 L CB -0.199 41.797 42.059 -0.105 0.000 0.927 21 L HN -0.596 7.510 8.230 -0.207 0.000 0.447 22 T N -2.617 111.868 114.554 -0.116 0.000 3.160 22 T HA -0.124 4.187 4.350 -0.065 0.000 0.257 22 T C 0.635 175.293 174.700 -0.070 0.000 1.147 22 T CA 2.232 64.284 62.100 -0.079 0.000 1.064 22 T CB -0.173 68.652 68.868 -0.071 0.000 0.949 22 T HN -0.669 7.308 8.240 -0.132 0.184 0.526 23 E N 1.957 122.102 120.200 -0.092 0.000 2.016 23 E HA -0.203 4.114 4.350 -0.057 0.000 0.190 23 E C 0.863 177.442 176.600 -0.035 0.000 0.985 23 E CA 2.741 59.100 56.400 -0.068 0.000 0.802 23 E CB 0.206 29.849 29.700 -0.094 0.000 0.762 23 E HN -0.684 7.420 8.360 -0.133 0.176 0.448 24 Q N -0.991 118.794 119.800 -0.025 0.000 2.901 24 Q HA 0.049 4.394 4.340 0.008 0.000 0.265 24 Q C -1.064 174.949 176.000 0.023 0.000 1.263 24 Q CA -0.621 55.188 55.803 0.010 0.000 1.088 24 Q CB -0.803 27.956 28.738 0.035 0.000 1.339 24 Q HN 0.044 8.288 8.270 -0.045 0.000 0.546 25 K N 1.903 122.310 120.400 0.011 0.000 3.174 25 K HA 0.288 4.638 4.320 0.049 0.000 0.207 25 K C -0.745 175.872 176.600 0.029 0.000 1.190 25 K CA -0.216 56.087 56.287 0.025 0.000 1.054 25 K CB 0.185 32.687 32.500 0.004 0.000 1.154 25 K HN -0.629 7.576 8.250 -0.000 0.045 0.495 26 T N -1.989 112.582 114.554 0.028 0.000 3.340 26 T HA 0.118 4.481 4.350 0.022 0.000 0.272 26 T C 0.440 175.148 174.700 0.014 0.000 0.965 26 T CA 0.383 62.494 62.100 0.019 0.000 1.040 26 T CB 0.678 69.552 68.868 0.010 0.000 1.183 26 T HN -0.161 8.044 8.240 0.030 0.054 0.478 27 L N 1.825 123.053 121.223 0.007 0.000 2.298 27 L HA 0.087 4.417 4.340 -0.016 0.000 0.209 27 L C 1.054 177.908 176.870 -0.026 0.000 1.084 27 L CA 2.043 56.875 54.840 -0.014 0.000 0.816 27 L CB 0.132 42.175 42.059 -0.025 0.000 0.967 27 L HN -0.229 8.008 8.230 0.012 0.000 0.460 28 c N -2.511 116.096 118.600 0.012 0.000 2.634 28 c HA 0.077 4.596 4.570 -0.084 0.000 0.268 28 c C 0.075 174.223 174.090 0.096 0.000 1.322 28 c CA 1.021 57.371 56.329 0.034 0.000 1.737 28 c CB -1.663 40.959 42.510 0.187 0.000 1.976 28 c HN 0.388 8.640 8.230 0.036 0.000 0.547 29 T N -3.961 110.655 114.554 0.103 0.000 3.219 29 T HA -0.132 4.351 4.350 0.223 0.000 0.249 29 T C -0.766 173.970 174.700 0.059 0.000 1.099 29 T CA 0.123 62.300 62.100 0.128 0.000 0.988 29 T CB -1.164 67.770 68.868 0.110 0.000 0.999 29 T HN -0.211 8.040 8.240 0.073 0.034 0.550 30 E N 1.364 121.566 120.200 0.004 0.000 2.354 30 E HA 0.026 4.384 4.350 0.012 0.000 0.252 30 E C -1.155 175.420 176.600 -0.041 0.000 1.330 30 E CA -1.010 55.384 56.400 -0.010 0.000 1.658 30 E CB -1.665 28.025 29.700 -0.016 0.000 1.460 30 E HN -0.496 7.769 8.360 -0.016 0.085 0.435 31 L N 1.222 122.415 121.223 -0.050 0.000 2.492 31 L HA 0.234 4.549 4.340 -0.042 0.000 0.258 31 L C -0.236 176.638 176.870 0.006 0.000 1.028 31 L CA -1.316 53.480 54.840 -0.075 0.000 0.900 31 L CB 1.342 43.202 42.059 -0.331 0.000 1.191 31 L HN -0.895 7.229 8.230 -0.008 0.101 0.459 32 T N 1.950 116.517 114.554 0.021 0.000 2.867 32 T HA -0.150 4.376 4.350 0.038 -0.153 0.290 32 T C -0.736 173.978 174.700 0.024 0.000 1.025 32 T CA 1.102 63.219 62.100 0.028 0.000 1.146 32 T CB 0.397 69.275 68.868 0.018 0.000 1.024 32 T HN -0.056 8.192 8.240 0.013 0.000 0.519 33 V N 1.147 121.061 119.914 0.001 0.000 4.781 33 V HA 0.440 4.542 4.120 -0.030 0.000 0.288 33 V C -0.645 175.392 176.094 -0.094 0.000 1.442 33 V CA -3.043 59.223 62.300 -0.057 0.000 0.846 33 V CB 0.957 32.705 31.823 -0.126 0.000 1.330 33 V HN 0.052 8.248 8.190 0.010 0.000 0.450 34 T N 0.798 115.246 114.554 -0.178 0.000 2.823 34 T HA 0.414 4.909 4.350 -0.078 -0.191 0.279 34 T C -1.055 173.567 174.700 -0.130 0.000 0.998 34 T CA -0.678 61.341 62.100 -0.134 0.000 0.994 34 T CB 1.478 70.263 68.868 -0.139 0.000 0.960 34 T HN -0.263 7.811 8.240 -0.278 0.000 0.448 35 D N 6.188 126.568 120.400 -0.034 0.000 2.365 35 D HA 0.100 4.836 4.640 0.160 0.000 0.237 35 D C -0.368 175.907 176.300 -0.042 0.000 1.190 35 D CA -0.414 53.618 54.000 0.054 0.000 0.867 35 D CB 0.216 41.075 40.800 0.098 0.000 1.050 35 D HN -0.105 8.250 8.370 -0.026 0.000 0.491 36 I N -0.524 119.936 120.570 -0.184 0.000 3.855 36 I HA 0.132 4.169 4.170 -0.222 0.000 0.327 36 I C -1.914 173.843 176.117 -0.600 0.000 1.359 36 I CA -0.781 60.283 61.300 -0.394 0.000 1.142 36 I CB -0.313 37.409 38.000 -0.465 0.000 1.041 36 I HN -0.446 7.696 8.210 -0.113 0.000 0.403 37 F N -2.215 117.781 119.950 0.077 0.000 2.805 37 F HA 0.262 4.798 4.527 0.015 0.000 0.317 37 F C 0.028 175.841 175.800 0.023 0.000 1.146 37 F CA -1.392 56.630 58.000 0.035 0.000 1.265 37 F CB 0.051 39.069 39.000 0.030 0.000 0.992 37 F HN -0.797 7.609 8.300 0.034 -0.086 0.511 38 A N -0.067 122.822 122.820 0.115 0.000 2.063 38 A HA 0.029 4.408 4.320 0.099 0.000 0.211 38 A C -0.596 177.019 177.584 0.051 0.000 1.177 38 A CA 0.746 52.831 52.037 0.081 0.000 0.759 38 A CB 0.795 19.825 19.000 0.051 0.000 0.857 38 A HN -0.206 7.905 8.150 0.044 0.066 0.468 39 A N -0.538 122.301 122.820 0.031 0.000 2.943 39 A HA 0.204 4.539 4.320 0.025 0.000 0.327 39 A C -1.154 176.438 177.584 0.013 0.000 1.141 39 A CA -0.377 51.671 52.037 0.019 0.000 0.773 39 A CB -0.034 18.969 19.000 0.005 0.000 1.143 39 A HN -0.185 7.976 8.150 0.018 0.000 0.463 40 S N 2.517 118.234 115.700 0.030 0.000 2.448 40 S HA 0.104 4.577 4.470 0.006 0.000 0.320 40 S C -0.351 174.258 174.600 0.015 0.000 1.071 40 S CA -0.278 57.936 58.200 0.024 0.000 1.113 40 S CB 0.467 63.702 63.200 0.057 0.000 0.972 40 S HN 0.144 8.479 8.310 0.043 0.000 0.465 41 K N 5.001 125.405 120.400 0.006 0.000 2.469 41 K HA 0.178 4.502 4.320 0.006 0.000 0.228 41 K C -0.043 176.559 176.600 0.002 0.000 1.266 41 K CA 0.466 56.756 56.287 0.004 0.000 0.775 41 K CB 0.745 33.247 32.500 0.004 0.000 1.582 41 K HN 0.375 8.626 8.250 0.001 0.000 0.415 42 D N -0.974 119.426 120.400 0.001 0.000 2.427 42 D HA 0.231 4.872 4.640 0.002 0.000 0.224 42 D C -1.335 174.964 176.300 -0.001 0.000 1.157 42 D CA -0.015 53.986 54.000 0.002 0.000 0.828 42 D CB 0.886 41.688 40.800 0.004 0.000 0.974 42 D HN 0.044 8.414 8.370 -0.000 0.000 0.498 43 T N -0.362 114.188 114.554 -0.007 0.000 2.806 43 T HA 0.115 4.585 4.350 -0.010 -0.126 0.290 43 T C 0.162 174.849 174.700 -0.022 0.000 0.966 43 T CA -0.629 61.462 62.100 -0.016 0.000 1.060 43 T CB 0.676 69.526 68.868 -0.030 0.000 0.927 43 T HN -0.576 7.581 8.240 -0.006 0.080 0.485 44 T N 3.123 117.665 114.554 -0.019 0.000 2.902 44 T HA 0.171 4.508 4.350 -0.021 0.000 0.287 44 T C 1.133 175.791 174.700 -0.070 0.000 1.048 44 T CA -2.174 59.914 62.100 -0.020 0.000 0.941 44 T CB 1.225 70.104 68.868 0.017 0.000 1.432 44 T HN -0.177 8.057 8.240 -0.009 0.000 0.586 45 E N 0.810 120.981 120.200 -0.048 0.000 2.072 45 E HA -0.399 3.703 4.350 -0.412 0.000 0.190 45 E C 1.481 178.003 176.600 -0.129 0.000 0.982 45 E CA 3.381 59.679 56.400 -0.170 0.000 0.803 45 E CB -0.809 28.972 29.700 0.134 0.000 0.755 45 E HN 0.319 8.688 8.360 0.015 0.000 0.453 46 K N -1.377 119.119 120.400 0.160 0.000 2.063 46 K HA -0.319 4.324 4.320 0.539 0.000 0.208 46 K C 2.199 178.896 176.600 0.162 0.000 1.048 46 K CA 2.909 59.360 56.287 0.274 0.000 0.928 46 K CB -0.781 31.829 32.500 0.183 0.000 0.713 46 K HN 0.158 8.497 8.250 0.147 0.000 0.442 47 E N -1.136 119.098 120.200 0.058 0.000 2.106 47 E HA -0.215 4.189 4.350 0.090 0.000 0.192 47 E C 2.267 178.861 176.600 -0.010 0.000 0.984 47 E CA 3.279 59.704 56.400 0.042 0.000 0.806 47 E CB -0.249 29.459 29.700 0.013 0.000 0.750 47 E HN 0.232 8.615 8.360 0.038 0.000 0.458 48 T N 1.262 115.729 114.554 -0.145 0.000 3.035 48 T HA -0.175 4.086 4.350 -0.149 0.000 0.268 48 T C 1.653 176.238 174.700 -0.192 0.000 1.109 48 T CA 3.972 65.933 62.100 -0.231 0.000 1.119 48 T CB -0.496 68.162 68.868 -0.349 0.000 0.900 48 T HN -0.384 7.660 8.240 -0.182 0.087 0.503 49 F N 1.555 121.593 119.950 0.146 0.000 2.387 49 F HA 0.076 4.713 4.527 0.185 0.000 0.294 49 F C 1.618 177.549 175.800 0.218 0.000 1.093 49 F CA 2.117 60.229 58.000 0.186 0.000 1.420 49 F CB -0.574 38.544 39.000 0.196 0.000 1.086 49 F HN -0.476 7.614 8.300 -0.078 0.163 0.531 50 c N 0.921 119.760 118.600 0.398 0.000 2.457 50 c HA -0.432 4.446 4.570 0.512 0.000 0.278 50 c C 1.782 175.982 174.090 0.183 0.000 1.309 50 c CA 3.012 59.568 56.329 0.379 0.000 1.735 50 c CB -1.586 41.164 42.510 0.399 0.000 1.992 50 c HN -0.147 8.284 8.230 0.336 0.000 0.493 51 R N -0.160 120.414 120.500 0.122 0.000 2.062 51 R HA -0.302 4.050 4.340 0.020 0.000 0.231 51 R C 1.996 178.330 176.300 0.057 0.000 1.136 51 R CA 3.450 59.574 56.100 0.041 0.000 0.948 51 R CB -0.245 30.045 30.300 -0.017 0.000 0.845 51 R HN -0.431 7.913 8.270 0.123 0.000 0.430 52 A N -2.877 120.019 122.820 0.126 0.000 2.125 52 A HA -0.213 4.230 4.320 0.205 0.000 0.219 52 A C 1.326 179.048 177.584 0.230 0.000 1.156 52 A CA 2.341 54.526 52.037 0.247 0.000 0.671 52 A CB -0.648 18.590 19.000 0.397 0.000 0.794 52 A HN -0.466 7.754 8.150 0.118 0.000 0.459 53 A N -2.515 120.416 122.820 0.185 0.000 1.970 53 A HA -0.205 4.206 4.320 0.152 0.000 0.216 53 A C 1.516 179.098 177.584 -0.004 0.000 1.170 53 A CA 2.562 54.666 52.037 0.112 0.000 0.645 53 A CB -0.679 18.388 19.000 0.112 0.000 0.816 53 A HN -0.143 7.941 8.150 0.193 0.182 0.447 54 T N 2.105 116.638 114.554 -0.035 0.000 2.777 54 T HA -0.290 3.988 4.350 -0.120 0.000 0.266 54 T C 1.647 176.335 174.700 -0.020 0.000 1.040 54 T CA 4.990 67.047 62.100 -0.072 0.000 1.141 54 T CB -0.276 68.543 68.868 -0.082 0.000 0.868 54 T HN -0.615 7.522 8.240 -0.002 0.102 0.444 55 V N 1.195 121.100 119.914 -0.015 0.000 2.515 55 V HA -0.311 3.781 4.120 -0.046 0.000 0.250 55 V C 1.460 177.601 176.094 0.078 0.000 1.058 55 V CA 3.159 65.439 62.300 -0.034 0.000 1.064 55 V CB -0.792 30.925 31.823 -0.176 0.000 0.675 55 V HN -0.503 7.680 8.190 -0.012 0.000 0.461 56 L N -1.387 119.913 121.223 0.128 0.000 2.201 56 L HA -0.324 4.164 4.340 0.247 0.000 0.212 56 L C 1.603 178.646 176.870 0.288 0.000 1.105 56 L CA 3.170 58.138 54.840 0.213 0.000 0.775 56 L CB -0.288 41.878 42.059 0.179 0.000 0.913 56 L HN -0.436 7.758 8.230 0.109 0.102 0.440 57 R N -0.373 120.251 120.500 0.208 0.000 2.066 57 R HA -0.305 4.452 4.340 0.525 -0.102 0.232 57 R C 2.362 178.822 176.300 0.268 0.000 1.131 57 R CA 3.379 59.664 56.100 0.309 0.000 0.955 57 R CB -0.326 30.046 30.300 0.120 0.000 0.851 57 R HN -0.403 7.785 8.270 0.114 0.151 0.432 58 Q N -2.043 117.830 119.800 0.121 0.000 2.224 58 Q HA -0.290 4.008 4.340 -0.069 0.000 0.203 58 Q C 2.321 178.366 176.000 0.073 0.000 0.970 58 Q CA 3.084 58.888 55.803 0.002 0.000 0.865 58 Q CB -0.126 28.564 28.738 -0.080 0.000 0.922 58 Q HN -0.522 7.803 8.270 0.092 0.000 0.445 59 F N 1.045 121.067 119.950 0.120 0.000 2.163 59 F HA -0.240 4.526 4.527 0.398 0.000 0.297 59 F C 0.725 176.674 175.800 0.247 0.000 1.094 59 F CA 2.551 60.703 58.000 0.252 0.000 1.290 59 F CB 0.645 39.792 39.000 0.244 0.000 1.017 59 F HN -0.584 7.818 8.300 0.389 0.132 0.483 60 Y N -4.621 115.928 120.300 0.416 0.000 2.511 60 Y HA -0.158 4.600 4.550 0.347 0.000 0.279 60 Y C 0.604 176.583 175.900 0.131 0.000 1.157 60 Y CA 0.771 59.040 58.100 0.282 0.000 1.300 60 Y CB 0.371 38.961 38.460 0.216 0.000 1.052 60 Y HN -0.446 8.242 8.280 0.681 0.000 0.529 61 S N 0.534 115.848 115.700 -0.642 0.000 2.412 61 S HA -0.120 3.731 4.470 -1.032 0.000 0.223 61 S C 0.752 175.188 174.600 -0.273 0.000 1.048 61 S CA 2.247 60.042 58.200 -0.676 0.000 0.954 61 S CB 0.431 63.391 63.200 -0.400 0.000 0.840 61 S HN -0.447 7.574 8.310 -0.225 0.155 0.503 62 H N 0.398 119.254 119.070 -0.356 0.000 2.337 62 H HA -0.062 4.325 4.556 -0.281 0.000 0.311 62 H C 2.250 177.367 175.328 -0.352 0.000 1.054 62 H CA 3.484 59.311 56.048 -0.369 0.000 1.385 62 H CB 1.467 30.936 29.762 -0.488 0.000 1.437 62 H HN -0.624 7.605 8.280 -0.085 0.000 0.553 63 H N -1.341 117.657 119.070 -0.121 0.000 2.518 63 H HA -0.186 4.267 4.556 -0.171 0.000 0.289 63 H C 2.312 177.608 175.328 -0.054 0.000 1.051 63 H CA 2.718 58.636 56.048 -0.217 0.000 1.280 63 H CB -0.870 28.527 29.762 -0.608 0.000 1.380 63 H HN 0.151 8.120 8.280 -0.518 0.000 0.566 64 E N -0.188 120.042 120.200 0.051 0.000 2.160 64 E HA -0.333 4.077 4.350 0.100 0.000 0.195 64 E C -0.020 176.622 176.600 0.070 0.000 0.991 64 E CA 2.621 59.056 56.400 0.058 0.000 0.810 64 E CB -0.373 29.300 29.700 -0.045 0.000 0.742 64 E HN -0.083 8.210 8.360 -0.038 0.044 0.466 65 K N -1.789 118.614 120.400 0.005 0.000 3.237 65 K HA 0.236 4.572 4.320 0.026 0.000 0.197 65 K C -1.915 174.672 176.600 -0.022 0.000 1.133 65 K CA -1.153 55.130 56.287 -0.008 0.000 0.944 65 K CB 0.406 32.873 32.500 -0.057 0.000 0.952 65 K HN -0.707 7.487 8.250 -0.055 0.023 0.515 66 D N 0.844 121.249 120.400 0.007 0.000 2.375 66 D HA 0.287 4.908 4.640 -0.032 0.000 0.247 66 D C 0.482 176.758 176.300 -0.039 0.000 1.061 66 D CA -0.974 53.016 54.000 -0.016 0.000 0.834 66 D CB 3.041 43.859 40.800 0.030 0.000 1.247 66 D HN -0.674 7.738 8.370 0.070 0.000 0.489 67 T N 4.759 119.299 114.554 -0.024 0.000 2.849 67 T HA -0.413 3.925 4.350 -0.020 0.000 0.270 67 T C 1.832 176.500 174.700 -0.054 0.000 1.066 67 T CA 3.621 65.707 62.100 -0.024 0.000 1.130 67 T CB -0.044 68.825 68.868 0.003 0.000 0.864 67 T HN 0.468 8.699 8.240 -0.015 0.000 0.481 68 R N 1.007 121.476 120.500 -0.051 0.000 2.103 68 R HA -0.284 4.026 4.340 -0.049 0.000 0.234 68 R C 1.909 178.133 176.300 -0.125 0.000 1.132 68 R CA 3.174 59.234 56.100 -0.066 0.000 0.925 68 R CB -0.418 29.853 30.300 -0.048 0.000 0.842 68 R HN 0.057 8.275 8.270 -0.031 0.034 0.430 69 c N -2.294 116.187 118.600 -0.198 0.000 2.446 69 c HA -0.176 4.254 4.570 -0.233 0.000 0.279 69 c C 2.204 176.047 174.090 -0.411 0.000 1.366 69 c CA 1.005 57.137 56.329 -0.328 0.000 1.763 69 c CB -1.435 40.791 42.510 -0.475 0.000 1.929 69 c HN -0.100 8.030 8.230 -0.167 0.000 0.509 70 L N -1.723 119.285 121.223 -0.358 0.000 1.932 70 L HA -0.471 3.620 4.340 -0.415 0.000 0.217 70 L C 1.301 178.096 176.870 -0.124 0.000 1.077 70 L CA 2.757 57.429 54.840 -0.280 0.000 0.765 70 L CB 0.434 42.402 42.059 -0.152 0.000 0.888 70 L HN -0.549 7.408 8.230 -0.280 0.104 0.433 71 G N -4.395 104.371 108.800 -0.056 0.000 2.659 71 G HA2 -0.275 3.672 3.960 -0.022 0.000 0.214 71 G HA3 -0.275 3.856 3.960 -0.008 -0.176 0.214 71 G C -1.813 173.107 174.900 0.034 0.000 1.191 71 G CA -0.398 44.695 45.100 -0.011 0.000 1.141 71 G HN -0.604 7.653 8.290 -0.055 0.000 0.581 72 A N 1.377 124.229 122.820 0.054 0.000 2.639 72 A HA 0.340 4.709 4.320 0.082 0.000 0.221 72 A C -1.436 176.193 177.584 0.076 0.000 0.879 72 A CA 1.217 53.294 52.037 0.066 0.000 1.189 72 A CB 0.590 19.614 19.000 0.040 0.000 1.231 72 A HN 0.248 8.429 8.150 0.051 0.000 0.457 73 T N -1.856 112.762 114.554 0.106 0.000 2.883 73 T HA 0.243 4.638 4.350 0.076 0.000 0.301 73 T C 0.098 174.891 174.700 0.155 0.000 1.158 73 T CA -1.612 60.548 62.100 0.101 0.000 1.007 73 T CB 2.430 71.346 68.868 0.079 0.000 1.186 73 T HN -0.744 7.573 8.240 0.128 0.000 0.499 74 A N 0.600 123.491 122.820 0.117 0.000 2.016 74 A HA -0.002 4.413 4.320 0.158 0.000 0.217 74 A C 2.175 179.875 177.584 0.193 0.000 1.162 74 A CA 2.083 54.200 52.037 0.134 0.000 0.662 74 A CB -0.011 19.020 19.000 0.052 0.000 0.812 74 A HN 0.455 8.653 8.150 0.080 0.000 0.450 75 Q N -2.258 117.627 119.800 0.142 0.000 2.050 75 Q HA -0.411 4.010 4.340 0.136 0.000 0.202 75 Q C 2.284 178.398 176.000 0.190 0.000 0.980 75 Q CA 3.576 59.464 55.803 0.141 0.000 0.840 75 Q CB -0.205 28.585 28.738 0.086 0.000 0.898 75 Q HN 0.471 8.786 8.270 0.108 0.019 0.424 76 Q N -1.684 118.215 119.800 0.164 0.000 2.364 76 Q HA -0.259 4.154 4.340 0.123 0.000 0.209 76 Q C 2.518 178.628 176.000 0.183 0.000 0.977 76 Q CA 2.478 58.364 55.803 0.139 0.000 0.885 76 Q CB -0.270 28.515 28.738 0.078 0.000 0.941 76 Q HN -0.079 8.275 8.270 0.140 0.000 0.464 77 F N 0.770 120.798 119.950 0.132 0.000 2.187 77 F HA -0.330 4.299 4.527 0.170 0.000 0.295 77 F C 1.111 177.013 175.800 0.169 0.000 1.091 77 F CA 3.746 61.837 58.000 0.151 0.000 1.308 77 F CB 0.368 39.438 39.000 0.116 0.000 1.030 77 F HN -0.764 7.586 8.300 0.385 0.181 0.487 78 H N -0.199 119.063 119.070 0.319 0.000 2.389 78 H HA -0.248 4.451 4.556 0.237 0.000 0.299 78 H C 2.456 177.875 175.328 0.152 0.000 1.081 78 H CA 4.350 60.526 56.048 0.213 0.000 1.345 78 H CB 0.513 30.369 29.762 0.155 0.000 1.393 78 H HN -0.691 7.879 8.280 0.483 0.000 0.520 79 R N -2.024 118.641 120.500 0.275 0.000 2.092 79 R HA -0.330 4.141 4.340 0.220 0.000 0.231 79 R C 2.143 178.530 176.300 0.145 0.000 1.119 79 R CA 3.346 59.564 56.100 0.197 0.000 0.970 79 R CB -0.042 30.359 30.300 0.169 0.000 0.864 79 R HN -0.441 8.011 8.270 0.305 0.000 0.440 80 H N 0.072 119.142 119.070 0.000 0.000 2.387 80 H HA -0.230 4.325 4.556 -0.000 0.000 0.299 80 H C 1.705 177.011 175.328 -0.036 0.000 1.090 80 H CA 2.376 58.397 56.048 -0.045 0.000 1.332 80 H CB -0.200 29.459 29.762 -0.171 0.000 1.386 80 H HN -0.434 7.965 8.280 0.198 0.000 0.516 81 K N -1.534 118.784 120.400 -0.137 0.000 2.097 81 K HA -0.433 3.730 4.320 -0.262 0.000 0.206 81 K C 2.240 178.776 176.600 -0.106 0.000 1.049 81 K CA 3.831 60.008 56.287 -0.184 0.000 0.933 81 K CB -0.257 32.155 32.500 -0.147 0.000 0.717 81 K HN -0.565 7.651 8.250 -0.044 0.008 0.442 82 Q N -2.315 117.453 119.800 -0.054 0.000 2.167 82 Q HA -0.252 4.122 4.340 0.055 0.000 0.202 82 Q C 2.243 178.330 176.000 0.144 0.000 0.970 82 Q CA 2.918 58.757 55.803 0.060 0.000 0.855 82 Q CB -0.259 28.537 28.738 0.098 0.000 0.911 82 Q HN -0.599 7.521 8.270 -0.066 0.111 0.438 83 L N 0.223 121.508 121.223 0.103 0.000 2.072 83 L HA -0.246 4.185 4.340 0.153 0.000 0.205 83 L C 1.666 178.634 176.870 0.163 0.000 1.079 83 L CA 3.084 58.016 54.840 0.153 0.000 0.752 83 L CB -0.123 42.067 42.059 0.218 0.000 0.906 83 L HN -0.827 7.315 8.230 0.068 0.128 0.436 84 I N -2.575 118.030 120.570 0.059 0.000 2.361 84 I HA -0.451 3.853 4.170 0.224 0.000 0.251 84 I C 2.109 178.293 176.117 0.112 0.000 1.133 84 I CA 1.497 62.861 61.300 0.107 0.000 1.413 84 I CB -2.061 35.930 38.000 -0.014 0.000 1.073 84 I HN -0.438 7.730 8.210 -0.069 0.000 0.424 85 R N -0.080 120.465 120.500 0.075 0.000 2.062 85 R HA -0.337 4.001 4.340 -0.004 0.000 0.231 85 R C 2.529 178.840 176.300 0.018 0.000 1.136 85 R CA 3.756 59.870 56.100 0.024 0.000 0.948 85 R CB -0.096 30.204 30.300 0.000 0.000 0.845 85 R HN -0.707 7.587 8.270 0.062 0.013 0.430 86 F N -0.579 119.365 119.950 -0.011 0.000 2.192 86 F HA -0.344 4.171 4.527 -0.019 0.000 0.301 86 F C 2.138 177.924 175.800 -0.024 0.000 1.079 86 F CA 3.942 61.934 58.000 -0.014 0.000 1.303 86 F CB -0.039 38.961 39.000 -0.002 0.000 1.024 86 F HN -0.535 7.959 8.300 0.322 0.000 0.494 87 L N -1.361 119.962 121.223 0.166 0.000 2.005 87 L HA -0.529 3.867 4.340 0.093 0.000 0.207 87 L C 1.505 178.326 176.870 -0.081 0.000 1.072 87 L CA 3.207 58.093 54.840 0.077 0.000 0.744 87 L CB -0.219 41.935 42.059 0.157 0.000 0.895 87 L HN -0.383 7.839 8.230 0.192 0.124 0.433 88 K N -2.103 118.185 120.400 -0.186 0.000 2.074 88 K HA -0.483 3.498 4.320 -0.566 0.000 0.209 88 K C 2.530 179.024 176.600 -0.176 0.000 1.048 88 K CA 3.603 59.697 56.287 -0.323 0.000 0.926 88 K CB -0.431 31.917 32.500 -0.253 0.000 0.713 88 K HN -0.523 7.663 8.250 -0.106 0.000 0.444 89 R N -1.259 119.164 120.500 -0.129 0.000 2.081 89 R HA -0.299 3.978 4.340 -0.104 0.000 0.235 89 R C 2.044 178.310 176.300 -0.057 0.000 1.131 89 R CA 3.507 59.540 56.100 -0.111 0.000 0.960 89 R CB -0.080 30.110 30.300 -0.182 0.000 0.856 89 R HN -0.634 7.552 8.270 -0.127 0.009 0.436 90 L N -3.485 117.725 121.223 -0.022 0.000 2.478 90 L HA -0.128 4.218 4.340 0.010 0.000 0.223 90 L C 1.079 177.973 176.870 0.040 0.000 1.140 90 L CA 2.295 57.148 54.840 0.022 0.000 0.842 90 L CB -0.143 41.955 42.059 0.065 0.000 0.953 90 L HN -0.568 7.568 8.230 -0.016 0.084 0.452 91 D N 0.373 120.770 120.400 -0.005 0.000 2.213 91 D HA -0.131 4.535 4.640 0.044 0.000 0.205 91 D C 1.718 178.092 176.300 0.124 0.000 0.961 91 D CA 2.917 56.919 54.000 0.004 0.000 0.853 91 D CB 0.298 41.010 40.800 -0.147 0.000 0.967 91 D HN -0.168 7.990 8.370 -0.061 0.176 0.496 92 R N -1.213 119.352 120.500 0.109 0.000 2.156 92 R HA -0.014 4.569 4.340 0.404 0.000 0.207 92 R C 1.436 177.837 176.300 0.169 0.000 1.040 92 R CA 1.412 57.639 56.100 0.212 0.000 1.013 92 R CB 0.263 30.614 30.300 0.084 0.000 0.931 92 R HN -0.672 7.611 8.270 0.022 0.000 0.465 93 N N -0.439 118.305 118.700 0.072 0.000 2.278 93 N HA -0.139 4.579 4.740 -0.036 0.000 0.181 93 N C 2.128 177.626 175.510 -0.020 0.000 1.023 93 N CA 3.027 56.072 53.050 -0.009 0.000 0.862 93 N CB -0.042 38.414 38.487 -0.052 0.000 1.003 93 N HN -0.453 7.956 8.380 0.048 0.000 0.431 94 L N -0.031 121.203 121.223 0.019 0.000 1.971 94 L HA -0.312 3.846 4.340 -0.304 0.000 0.215 94 L C 1.296 178.236 176.870 0.116 0.000 1.072 94 L CA 4.048 58.861 54.840 -0.045 0.000 0.758 94 L CB 0.184 42.298 42.059 0.091 0.000 0.889 94 L HN -0.523 7.631 8.230 0.049 0.106 0.433 95 W N -3.592 117.729 121.300 0.036 0.000 2.737 95 W HA 0.105 4.864 4.660 0.164 0.000 0.262 95 W C 1.096 177.641 176.519 0.044 0.000 1.282 95 W CA 0.088 57.488 57.345 0.092 0.000 1.386 95 W CB -1.004 28.516 29.460 0.100 0.000 1.099 95 W HN -0.520 7.987 8.180 0.545 0.000 0.621 96 G N 1.318 109.874 108.800 -0.406 0.000 2.475 96 G HA2 -0.452 2.900 3.960 -1.014 0.000 0.220 96 G HA3 -0.452 3.506 3.960 -0.275 -0.163 0.220 96 G C 0.496 175.169 174.900 -0.378 0.000 1.125 96 G CA 2.005 46.766 45.100 -0.565 0.000 0.755 96 G HN -0.678 7.600 8.290 0.101 0.072 0.565 97 L N -1.043 120.052 121.223 -0.214 0.000 2.131 97 L HA -0.175 4.080 4.340 -0.141 0.000 0.206 97 L C 1.425 178.237 176.870 -0.096 0.000 1.087 97 L CA 2.008 56.767 54.840 -0.135 0.000 0.767 97 L CB 0.019 42.019 42.059 -0.099 0.000 0.917 97 L HN -0.772 7.340 8.230 -0.159 0.022 0.441 98 A N -2.250 120.540 122.820 -0.050 0.000 1.917 98 A HA -0.273 4.109 4.320 0.103 0.000 0.219 98 A C 0.847 178.373 177.584 -0.096 0.000 1.182 98 A CA 1.631 53.684 52.037 0.027 0.000 0.633 98 A CB -0.063 19.032 19.000 0.157 0.000 0.819 98 A HN -0.603 7.429 8.150 -0.033 0.099 0.448 99 G N -2.074 106.549 108.800 -0.295 0.000 2.298 99 G HA2 -0.289 3.410 3.960 -0.435 0.000 0.287 99 G HA3 -0.289 3.558 3.960 -0.188 0.000 0.287 99 G C -0.714 174.064 174.900 -0.203 0.000 1.075 99 G CA 0.305 45.226 45.100 -0.298 0.000 0.960 99 G HN -0.394 7.612 8.290 -0.464 0.005 0.502 100 L N -2.281 118.803 121.223 -0.232 0.000 2.267 100 L HA 0.332 4.694 4.340 0.036 0.000 0.264 100 L C -1.790 175.213 176.870 0.220 0.000 1.021 100 L CA -0.967 53.905 54.840 0.054 0.000 0.861 100 L CB 2.014 44.202 42.059 0.215 0.000 1.443 100 L HN -0.331 7.594 8.230 -0.508 0.000 0.475 101 N N -1.163 117.717 118.700 0.301 0.000 3.251 101 N HA 0.108 5.144 4.740 0.495 0.000 0.227 101 N C -0.895 174.783 175.510 0.280 0.000 1.084 101 N CA 0.670 53.924 53.050 0.339 0.000 1.167 101 N CB 1.253 39.843 38.487 0.172 0.000 1.548 101 N HN 0.096 8.607 8.380 0.218 0.000 0.592 102 S N -0.007 115.788 115.700 0.159 0.000 2.554 102 S HA 0.060 4.565 4.470 0.057 0.000 0.278 102 S C -1.048 173.603 174.600 0.086 0.000 1.242 102 S CA 0.128 58.380 58.200 0.087 0.000 1.051 102 S CB 0.818 64.051 63.200 0.055 0.000 0.986 102 S HN -0.252 8.140 8.310 0.137 0.000 0.502 103 c N 5.098 123.723 118.600 0.042 0.000 3.418 103 c HA 0.251 4.853 4.570 0.053 0.000 0.238 103 c C -2.273 171.817 174.090 0.001 0.000 1.205 103 c CA -2.251 54.101 56.329 0.039 0.000 1.376 103 c CB 0.445 42.989 42.510 0.057 0.000 1.826 103 c HN 0.314 8.549 8.230 0.009 0.000 0.513 104 P HA -0.100 4.307 4.420 -0.022 0.000 0.257 104 P C -1.667 175.619 177.300 -0.024 0.000 1.359 104 P CA -0.595 62.496 63.100 -0.014 0.000 1.239 104 P CB -0.823 30.872 31.700 -0.008 0.000 1.549 105 V N 3.168 123.060 119.914 -0.036 0.000 2.521 105 V HA -0.155 3.937 4.120 -0.046 0.000 0.286 105 V C -0.419 175.645 176.094 -0.050 0.000 1.034 105 V CA 0.551 62.822 62.300 -0.049 0.000 1.045 105 V CB 0.259 32.044 31.823 -0.063 0.000 0.974 105 V HN -0.061 8.106 8.190 -0.040 0.000 0.480 106 K N 5.119 125.491 120.400 -0.048 0.000 2.824 106 K HA 0.057 4.350 4.320 -0.046 0.000 0.178 106 K C -0.630 175.946 176.600 -0.039 0.000 1.749 106 K CA 0.147 56.409 56.287 -0.042 0.000 1.342 106 K CB 1.543 34.024 32.500 -0.032 0.000 1.902 106 K HN 0.301 8.522 8.250 -0.048 0.000 0.618 107 E N 2.269 122.446 120.200 -0.038 0.000 1.791 107 E HA 0.038 4.373 4.350 -0.025 0.000 0.263 107 E C -1.385 175.193 176.600 -0.036 0.000 1.213 107 E CA 0.102 56.483 56.400 -0.031 0.000 0.991 107 E CB -0.957 28.727 29.700 -0.027 0.000 1.068 107 E HN 0.129 8.466 8.360 -0.039 0.000 0.417 108 A N 3.662 126.463 122.820 -0.033 0.000 2.585 108 A HA 0.239 4.549 4.320 -0.018 0.000 0.299 108 A C -2.008 175.563 177.584 -0.023 0.000 1.047 108 A CA -0.140 51.879 52.037 -0.030 0.000 0.723 108 A CB 1.900 20.869 19.000 -0.052 0.000 1.275 108 A HN -0.315 7.799 8.150 -0.030 0.018 0.408 109 D N 0.440 120.834 120.400 -0.009 0.000 2.511 109 D HA 0.119 4.751 4.640 -0.012 0.000 0.276 109 D C 0.118 176.413 176.300 -0.007 0.000 1.220 109 D CA -0.574 53.422 54.000 -0.007 0.000 1.077 109 D CB 1.783 42.585 40.800 0.003 0.000 1.126 109 D HN 0.054 8.424 8.370 -0.000 0.000 0.583 110 Q N 0.473 120.271 119.800 -0.003 0.000 2.402 110 Q HA 0.023 4.549 4.340 -0.012 -0.193 0.238 110 Q C -0.197 175.812 176.000 0.014 0.000 1.126 110 Q CA 0.473 56.275 55.803 -0.002 0.000 0.904 110 Q CB 0.235 28.973 28.738 -0.001 0.000 1.357 110 Q HN 0.183 8.452 8.270 -0.002 0.000 0.491 111 S N 5.467 121.180 115.700 0.022 0.000 2.713 111 S HA 0.342 4.843 4.470 0.051 0.000 0.277 111 S C -1.022 173.614 174.600 0.060 0.000 1.168 111 S CA -1.374 56.858 58.200 0.053 0.000 0.994 111 S CB 1.516 64.769 63.200 0.089 0.000 1.054 111 S HN -0.026 8.287 8.310 0.006 0.000 0.555 112 T N -3.168 111.437 114.554 0.084 0.000 2.829 112 T HA 0.226 4.616 4.350 0.066 0.000 0.282 112 T C 0.086 174.871 174.700 0.142 0.000 0.990 112 T CA -0.831 61.321 62.100 0.086 0.000 1.028 112 T CB 1.434 70.344 68.868 0.070 0.000 0.951 112 T HN 0.042 8.338 8.240 0.094 0.000 0.460 113 L N 3.439 124.751 121.223 0.149 0.000 2.450 113 L HA -0.259 4.278 4.340 0.327 0.000 0.224 113 L C 1.179 178.187 176.870 0.231 0.000 1.149 113 L CA 2.929 57.916 54.840 0.246 0.000 0.816 113 L CB 0.051 42.266 42.059 0.259 0.000 0.932 113 L HN 0.795 9.092 8.230 0.111 0.000 0.449 114 E N -0.090 120.198 120.200 0.146 0.000 2.031 114 E HA -0.415 3.986 4.350 0.085 0.000 0.193 114 E C 1.895 178.551 176.600 0.092 0.000 0.994 114 E CA 3.449 59.907 56.400 0.097 0.000 0.800 114 E CB -0.287 29.451 29.700 0.062 0.000 0.752 114 E HN 0.014 8.393 8.360 0.123 0.055 0.447 115 N N -1.766 117.001 118.700 0.111 0.000 2.409 115 N HA -0.152 4.609 4.740 0.035 0.000 0.179 115 N C 1.768 177.362 175.510 0.140 0.000 1.032 115 N CA 1.824 54.928 53.050 0.090 0.000 0.898 115 N CB 0.042 38.585 38.487 0.094 0.000 0.971 115 N HN -0.859 7.593 8.380 0.119 0.000 0.441 116 F N 2.956 122.961 119.950 0.092 0.000 2.074 116 F HA -0.234 4.458 4.527 0.274 0.000 0.293 116 F C 1.311 177.186 175.800 0.126 0.000 1.116 116 F CA 3.048 61.151 58.000 0.172 0.000 1.212 116 F CB 0.199 39.296 39.000 0.162 0.000 0.998 116 F HN -0.622 7.744 8.300 0.344 0.140 0.471 117 L N -1.823 119.338 121.223 -0.104 0.000 2.127 117 L HA -0.528 3.530 4.340 -0.469 0.000 0.211 117 L C 1.740 178.476 176.870 -0.223 0.000 1.089 117 L CA 2.798 57.491 54.840 -0.245 0.000 0.757 117 L CB -0.478 41.551 42.059 -0.050 0.000 0.899 117 L HN -0.215 8.148 8.230 0.222 0.000 0.434 118 E N -0.440 119.675 120.200 -0.142 0.000 2.038 118 E HA -0.415 3.864 4.350 -0.120 0.000 0.195 118 E C 2.318 178.773 176.600 -0.241 0.000 1.000 118 E CA 3.550 59.864 56.400 -0.143 0.000 0.803 118 E CB -0.361 29.286 29.700 -0.088 0.000 0.750 118 E HN -0.557 7.745 8.360 -0.069 0.016 0.448 119 R N -2.365 117.926 120.500 -0.349 0.000 2.237 119 R HA -0.165 3.877 4.340 -0.497 0.000 0.219 119 R C 2.572 178.479 176.300 -0.654 0.000 1.080 119 R CA 2.145 57.870 56.100 -0.624 0.000 0.995 119 R CB -0.227 29.432 30.300 -1.070 0.000 0.875 119 R HN -0.476 7.626 8.270 -0.279 0.000 0.462 120 L N 0.054 120.988 121.223 -0.481 0.000 2.109 120 L HA -0.226 3.990 4.340 -0.206 0.000 0.207 120 L C 1.541 178.316 176.870 -0.158 0.000 1.086 120 L CA 2.895 57.561 54.840 -0.289 0.000 0.760 120 L CB -0.277 41.585 42.059 -0.328 0.000 0.910 120 L HN -0.828 6.942 8.230 -0.469 0.179 0.437 121 K N -1.116 119.187 120.400 -0.160 0.000 2.103 121 K HA -0.314 3.982 4.320 -0.040 0.000 0.204 121 K C 2.043 178.582 176.600 -0.101 0.000 1.052 121 K CA 3.815 60.048 56.287 -0.090 0.000 0.945 121 K CB 0.077 32.526 32.500 -0.084 0.000 0.722 121 K HN -0.288 7.842 8.250 -0.200 0.000 0.443 122 T N 1.207 115.666 114.554 -0.159 0.000 2.708 122 T HA -0.298 3.984 4.350 -0.114 0.000 0.266 122 T C 2.118 176.718 174.700 -0.167 0.000 1.037 122 T CA 3.716 65.722 62.100 -0.156 0.000 1.146 122 T CB -0.671 68.080 68.868 -0.194 0.000 0.865 122 T HN -0.380 7.741 8.240 -0.198 0.000 0.435 123 I N 1.526 121.964 120.570 -0.220 0.000 2.252 123 I HA -0.342 3.704 4.170 -0.207 0.000 0.245 123 I C 1.847 177.842 176.117 -0.204 0.000 1.102 123 I CA 2.683 63.856 61.300 -0.212 0.000 1.385 123 I CB -1.122 36.743 38.000 -0.224 0.000 1.064 123 I HN -0.489 7.554 8.210 -0.279 0.000 0.414 124 M N -1.260 118.276 119.600 -0.107 0.000 2.067 124 M HA -0.480 3.840 4.480 -0.267 0.000 0.260 124 M C 2.352 178.624 176.300 -0.047 0.000 1.069 124 M CA 3.371 58.640 55.300 -0.051 0.000 1.117 124 M CB -0.872 31.850 32.600 0.204 0.000 1.334 124 M HN -0.471 7.777 8.290 -0.070 0.000 0.407 125 R N -0.855 119.650 120.500 0.008 0.000 2.064 125 R HA -0.358 4.053 4.340 0.118 0.000 0.228 125 R C 1.911 178.202 176.300 -0.016 0.000 1.144 125 R CA 3.567 59.689 56.100 0.037 0.000 0.932 125 R CB -0.147 30.158 30.300 0.009 0.000 0.833 125 R HN -0.329 7.935 8.270 -0.010 0.000 0.429 126 E N -2.058 118.103 120.200 -0.065 0.000 2.114 126 E HA -0.329 3.995 4.350 -0.043 0.000 0.199 126 E C 1.973 178.520 176.600 -0.087 0.000 1.008 126 E CA 2.735 59.093 56.400 -0.071 0.000 0.810 126 E CB -0.114 29.532 29.700 -0.090 0.000 0.739 126 E HN -0.560 7.754 8.360 -0.076 0.000 0.456 127 K N -4.334 115.959 120.400 -0.179 0.000 2.305 127 K HA -0.093 4.160 4.320 -0.112 0.000 0.199 127 K C 2.829 179.348 176.600 -0.135 0.000 1.047 127 K CA 2.101 58.264 56.287 -0.207 0.000 0.976 127 K CB 0.503 32.799 32.500 -0.340 0.000 0.765 127 K HN -0.643 7.464 8.250 -0.232 0.004 0.474 128 Y N -1.253 119.070 120.300 0.038 0.000 2.482 128 Y HA 0.079 4.653 4.550 0.039 0.000 0.270 128 Y C 2.059 177.967 175.900 0.014 0.000 1.152 128 Y CA -0.779 57.342 58.100 0.035 0.000 1.292 128 Y CB -0.578 37.907 38.460 0.042 0.000 1.070 128 Y HN -0.346 7.742 8.280 -0.152 0.101 0.528 129 S N -0.451 115.327 115.700 0.129 0.000 2.507 129 S HA -0.227 4.290 4.470 0.078 0.000 0.235 129 S C 0.141 174.775 174.600 0.057 0.000 0.988 129 S CA 2.766 61.010 58.200 0.074 0.000 0.944 129 S CB -0.491 62.730 63.200 0.036 0.000 0.762 129 S HN -0.407 7.904 8.310 0.079 0.047 0.526 130 K N -1.035 119.404 120.400 0.065 0.000 2.447 130 K HA 0.230 4.565 4.320 0.026 0.000 0.205 130 K C -0.048 176.585 176.600 0.055 0.000 1.059 130 K CA -0.848 55.463 56.287 0.041 0.000 1.065 130 K CB 0.585 33.099 32.500 0.022 0.000 0.885 130 K HN -0.691 7.556 8.250 0.083 0.052 0.545 131 c N 0.328 118.994 118.600 0.111 0.000 2.388 131 c HA -0.232 4.412 4.570 0.125 0.000 0.277 131 c C 0.357 174.453 174.090 0.010 0.000 1.210 131 c CA 1.284 57.680 56.329 0.111 0.000 1.743 131 c CB -0.488 42.122 42.510 0.167 0.000 2.047 131 c HN -0.564 7.623 8.230 0.154 0.135 0.458 132 S N 0.514 116.212 115.700 -0.004 0.000 2.646 132 S HA 0.146 4.553 4.470 -0.106 0.000 0.276 132 S C -1.013 173.563 174.600 -0.040 0.000 1.222 132 S CA 0.098 58.268 58.200 -0.051 0.000 1.014 132 S CB 1.249 64.427 63.200 -0.036 0.000 0.991 132 S HN 0.146 8.470 8.310 0.022 0.000 0.533 133 S N 0.000 115.666 115.700 -0.057 0.000 2.498 133 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 133 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 133 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 133 S HN 0.000 8.260 8.310 -0.083 0.000 0.517