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 1cey_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADKELKFLVV DDFSTMRRIV RNLLKELGFN NVEEAEDGVD ALNKLQAGGY DATA SEQUENCE GFVISDWNMP NMDGLELLKT IRADGAMSAL PVLMVTAEAK KENIIAAAQA DATA SEQUENCE GASGYVVKPF TAATLEEKLN KIFEKLGM 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 2 A HA 0.000 4.295 4.320 -0.042 0.000 0.244 2 A C 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 2 A CB 0.000 18.625 19.000 -0.624 0.000 0.831 3 D N -0.756 119.642 120.400 -0.004 0.000 10.532 3 D HA -0.283 4.357 4.640 -0.000 0.000 0.323 3 D C -0.052 176.198 176.300 -0.082 0.000 3.008 3 D CA 0.669 54.686 54.000 0.029 0.000 2.668 3 D CB 1.232 42.116 40.800 0.139 0.000 1.147 3 D HN -0.247 8.108 8.370 -0.026 0.000 0.894 4 K N 0.255 120.560 120.400 -0.159 0.000 2.469 4 K HA -0.032 3.922 4.320 -0.820 -0.126 0.201 4 K C -0.324 176.187 176.600 -0.149 0.000 1.028 4 K CA 0.344 56.401 56.287 -0.383 0.000 1.170 4 K CB -0.034 32.313 32.500 -0.255 0.000 0.874 4 K HN 0.262 8.461 8.250 -0.086 0.000 0.507 5 E N -5.008 115.297 120.200 0.174 0.000 3.956 5 E HA 0.052 4.661 4.350 0.431 0.000 0.177 5 E C -1.269 175.566 176.600 0.392 0.000 1.028 5 E CA -1.328 55.273 56.400 0.335 0.000 1.463 5 E CB -0.833 28.960 29.700 0.155 0.000 1.145 5 E HN -0.554 7.822 8.360 0.192 0.099 0.423 6 L N -0.096 121.464 121.223 0.561 0.000 2.456 6 L HA -0.035 4.368 4.340 0.104 0.000 0.272 6 L C -0.715 176.114 176.870 -0.070 0.000 1.189 6 L CA -0.118 54.780 54.840 0.097 0.000 0.846 6 L CB 1.342 43.286 42.059 -0.192 0.000 1.111 6 L HN -0.458 8.457 8.230 1.142 0.000 0.475 7 K N 3.724 124.058 120.400 -0.110 0.000 2.322 7 K HA 0.088 4.679 4.320 0.075 -0.225 0.283 7 K C -0.630 175.777 176.600 -0.322 0.000 1.042 7 K CA 0.710 56.965 56.287 -0.053 0.000 0.958 7 K CB 0.496 33.072 32.500 0.126 0.000 0.984 7 K HN -0.199 8.021 8.250 -0.050 0.000 0.473 8 F N 1.682 121.534 119.950 -0.165 0.000 2.546 8 F HA 0.372 5.126 4.527 0.007 -0.223 0.320 8 F C -1.286 174.309 175.800 -0.340 0.000 1.076 8 F CA -1.375 56.538 58.000 -0.146 0.000 0.928 8 F CB 4.155 43.080 39.000 -0.126 0.000 1.189 8 F HN 0.138 8.522 8.300 0.140 0.000 0.465 9 L N 2.119 123.296 121.223 -0.078 0.000 2.343 9 L HA 0.384 4.554 4.340 -0.283 0.000 0.278 9 L C -2.017 174.876 176.870 0.039 0.000 0.996 9 L CA -1.222 53.518 54.840 -0.166 0.000 0.831 9 L CB 3.168 45.146 42.059 -0.135 0.000 1.232 9 L HN 0.148 8.429 8.230 0.086 0.000 0.413 10 V N 6.054 125.992 119.914 0.040 0.000 2.318 10 V HA 0.524 4.917 4.120 0.112 -0.206 0.271 10 V C -0.562 175.579 176.094 0.079 0.000 1.030 10 V CA -1.700 60.650 62.300 0.082 0.000 0.844 10 V CB -0.118 31.749 31.823 0.074 0.000 1.015 10 V HN 0.226 8.416 8.190 0.001 0.000 0.460 11 V N 6.057 126.027 119.914 0.092 0.000 3.099 11 V HA 0.080 4.244 4.120 0.073 0.000 0.356 11 V C -1.358 174.790 176.094 0.090 0.000 1.364 11 V CA -1.507 60.842 62.300 0.081 0.000 1.229 11 V CB -0.596 31.270 31.823 0.072 0.000 1.227 11 V HN -0.081 8.172 8.190 0.104 0.000 0.493 12 D N -0.612 119.859 120.400 0.118 0.000 2.358 12 D HA -0.161 4.569 4.640 0.150 0.000 0.258 12 D C -0.047 176.331 176.300 0.131 0.000 1.223 12 D CA 0.011 54.104 54.000 0.155 0.000 0.886 12 D CB -0.057 40.871 40.800 0.214 0.000 1.120 12 D HN -0.442 7.915 8.370 0.118 0.084 0.482 13 D N 1.374 121.818 120.400 0.075 0.000 2.351 13 D HA -0.206 4.456 4.640 0.036 0.000 0.216 13 D C 0.166 176.488 176.300 0.037 0.000 0.968 13 D CA 1.433 55.447 54.000 0.023 0.000 0.899 13 D CB 0.089 40.862 40.800 -0.043 0.000 0.907 13 D HN 0.208 8.613 8.370 0.059 0.000 0.514 14 F N -0.666 119.301 119.950 0.027 0.000 2.642 14 F HA -0.161 4.376 4.527 0.017 0.000 0.371 14 F C 0.392 176.200 175.800 0.014 0.000 1.120 14 F CA 0.252 58.264 58.000 0.019 0.000 1.331 14 F CB 0.865 39.874 39.000 0.016 0.000 1.044 14 F HN -0.689 7.674 8.300 0.207 0.061 0.594 15 S N 2.840 118.725 115.700 0.309 0.000 2.704 15 S HA 0.114 4.659 4.470 0.124 0.000 0.241 15 S C -0.592 174.094 174.600 0.143 0.000 1.264 15 S CA -0.351 57.948 58.200 0.165 0.000 1.236 15 S CB -0.805 62.460 63.200 0.108 0.000 0.928 15 S HN 0.221 8.766 8.310 0.391 0.000 0.492 16 T N -0.760 113.872 114.554 0.131 0.000 3.470 16 T HA -0.108 4.255 4.350 0.023 0.000 0.279 16 T C 0.350 175.024 174.700 -0.044 0.000 0.871 16 T CA 2.148 64.264 62.100 0.027 0.000 0.841 16 T CB -0.323 68.548 68.868 0.004 0.000 1.175 16 T HN -0.709 7.557 8.240 0.181 0.082 0.765 17 M N 2.365 121.912 119.600 -0.089 0.000 2.086 17 M HA -0.246 4.091 4.480 -0.238 0.000 0.261 17 M C 0.517 176.793 176.300 -0.040 0.000 1.067 17 M CA 3.269 58.469 55.300 -0.166 0.000 1.116 17 M CB -0.264 32.187 32.600 -0.249 0.000 1.348 17 M HN -0.041 8.237 8.290 -0.020 0.000 0.407 18 R N -3.303 117.218 120.500 0.035 0.000 2.154 18 R HA -0.398 3.972 4.340 0.051 0.000 0.248 18 R C 1.659 177.967 176.300 0.014 0.000 1.155 18 R CA 3.016 59.141 56.100 0.043 0.000 0.979 18 R CB -0.780 29.557 30.300 0.062 0.000 0.869 18 R HN 0.128 8.447 8.270 0.082 0.000 0.452 19 R N -1.204 119.297 120.500 0.001 0.000 2.073 19 R HA -0.150 4.189 4.340 -0.000 0.000 0.229 19 R C 2.068 178.355 176.300 -0.022 0.000 1.120 19 R CA 2.017 58.112 56.100 -0.008 0.000 0.967 19 R CB -1.153 29.141 30.300 -0.009 0.000 0.862 19 R HN -0.540 7.596 8.270 0.003 0.135 0.436 20 I N -1.033 119.510 120.570 -0.045 0.000 2.127 20 I HA -0.378 3.762 4.170 -0.049 0.000 0.241 20 I C 1.720 177.825 176.117 -0.020 0.000 1.075 20 I CA 3.363 64.629 61.300 -0.056 0.000 1.334 20 I CB -0.365 37.564 38.000 -0.117 0.000 1.040 20 I HN -0.759 7.333 8.210 -0.058 0.083 0.405 21 V N -1.746 118.168 119.914 0.001 0.000 2.343 21 V HA -0.553 3.631 4.120 0.107 0.000 0.247 21 V C 1.820 177.903 176.094 -0.018 0.000 1.051 21 V CA 4.124 66.451 62.300 0.044 0.000 1.036 21 V CB -1.185 30.686 31.823 0.079 0.000 0.654 21 V HN -0.367 7.814 8.190 -0.015 0.000 0.451 22 R N -0.001 120.487 120.500 -0.021 0.000 2.112 22 R HA -0.521 3.789 4.340 -0.051 0.000 0.242 22 R C 2.453 178.733 176.300 -0.032 0.000 1.137 22 R CA 4.071 60.151 56.100 -0.032 0.000 0.944 22 R CB -0.505 29.787 30.300 -0.013 0.000 0.857 22 R HN -0.419 7.846 8.270 -0.009 0.000 0.435 23 N N -1.519 117.169 118.700 -0.020 0.000 2.062 23 N HA -0.255 4.476 4.740 -0.016 0.000 0.191 23 N C 1.818 177.318 175.510 -0.016 0.000 1.042 23 N CA 3.327 56.367 53.050 -0.017 0.000 0.845 23 N CB -0.092 38.386 38.487 -0.015 0.000 1.024 23 N HN -0.774 7.596 8.380 -0.017 0.000 0.424 24 L N 1.408 122.629 121.223 -0.004 0.000 2.011 24 L HA -0.465 3.884 4.340 0.016 0.000 0.225 24 L C 2.074 178.932 176.870 -0.020 0.000 1.084 24 L CA 3.626 58.475 54.840 0.014 0.000 0.791 24 L CB 0.019 42.130 42.059 0.086 0.000 0.898 24 L HN -0.103 8.127 8.230 -0.001 0.000 0.440 25 L N -3.197 117.982 121.223 -0.073 0.000 1.989 25 L HA -0.543 3.726 4.340 -0.118 0.000 0.211 25 L C 2.536 179.414 176.870 0.014 0.000 1.071 25 L CA 3.150 57.917 54.840 -0.121 0.000 0.749 25 L CB -0.394 41.444 42.059 -0.368 0.000 0.890 25 L HN 0.193 8.269 8.230 -0.078 0.107 0.431 26 K N -0.085 120.310 120.400 -0.009 0.000 2.089 26 K HA -0.413 4.119 4.320 0.022 -0.200 0.210 26 K C 3.010 179.593 176.600 -0.028 0.000 1.048 26 K CA 3.125 59.412 56.287 -0.001 0.000 0.926 26 K CB -0.418 32.075 32.500 -0.010 0.000 0.714 26 K HN -0.524 7.648 8.250 -0.035 0.056 0.448 27 E N -0.833 119.352 120.200 -0.025 0.000 2.153 27 E HA -0.250 4.074 4.350 -0.042 0.000 0.194 27 E C 1.441 178.006 176.600 -0.058 0.000 0.988 27 E CA 2.503 58.880 56.400 -0.037 0.000 0.811 27 E CB 0.032 29.718 29.700 -0.023 0.000 0.746 27 E HN -0.181 8.065 8.360 -0.018 0.104 0.466 28 L N -3.460 117.739 121.223 -0.040 0.000 2.599 28 L HA 0.057 4.343 4.340 -0.090 0.000 0.230 28 L C -0.173 176.519 176.870 -0.296 0.000 1.141 28 L CA -0.151 54.644 54.840 -0.075 0.000 0.877 28 L CB -0.124 41.984 42.059 0.081 0.000 1.009 28 L HN -0.329 7.758 8.230 -0.002 0.142 0.447 29 G N -1.672 106.962 108.800 -0.277 0.000 2.545 29 G HA2 -0.344 3.464 3.960 -0.253 0.000 0.279 29 G HA3 -0.344 3.325 3.960 -0.486 0.000 0.279 29 G C -1.950 172.520 174.900 -0.717 0.000 1.131 29 G CA 0.129 44.973 45.100 -0.426 0.000 1.100 29 G HN -0.166 7.807 8.290 -0.145 0.231 0.525 30 F N -1.248 118.660 119.950 -0.070 0.000 2.573 30 F HA 0.268 4.915 4.527 0.012 -0.112 0.316 30 F C -1.617 174.168 175.800 -0.025 0.000 1.148 30 F CA -1.254 56.725 58.000 -0.034 0.000 0.940 30 F CB 3.643 42.586 39.000 -0.095 0.000 1.214 30 F HN -0.951 7.324 8.300 -0.042 0.000 0.448 31 N N 3.348 122.173 118.700 0.208 0.000 2.765 31 N HA 0.129 4.926 4.740 0.095 0.000 0.277 31 N C -1.960 173.631 175.510 0.135 0.000 1.750 31 N CA -0.021 53.101 53.050 0.120 0.000 0.827 31 N CB 1.494 40.019 38.487 0.063 0.000 1.200 31 N HN 0.213 8.741 8.380 0.247 0.000 0.494 32 N N 2.306 121.105 118.700 0.166 0.000 3.357 32 N HA 0.115 4.917 4.740 0.104 0.000 0.206 32 N C -2.609 172.983 175.510 0.138 0.000 1.458 32 N CA 0.539 53.675 53.050 0.143 0.000 0.776 32 N CB 1.229 39.815 38.487 0.164 0.000 1.626 32 N HN 0.073 8.565 8.380 0.186 0.000 0.644 33 V N 2.535 122.491 119.914 0.071 0.000 3.007 33 V HA 0.729 5.034 4.120 0.011 -0.178 0.311 33 V C -1.072 174.995 176.094 -0.045 0.000 1.120 33 V CA -1.586 60.725 62.300 0.018 0.000 0.980 33 V CB 3.944 35.782 31.823 0.025 0.000 1.033 33 V HN -0.053 8.173 8.190 0.060 0.000 0.429 34 E N 3.303 123.413 120.200 -0.149 0.000 2.396 34 E HA 0.498 4.841 4.350 -0.011 0.000 0.251 34 E C -2.048 174.529 176.600 -0.039 0.000 0.949 34 E CA -2.803 53.545 56.400 -0.086 0.000 0.834 34 E CB 4.072 33.701 29.700 -0.119 0.000 1.309 34 E HN 0.720 8.934 8.360 -0.245 0.000 0.405 35 E N -1.783 118.428 120.200 0.020 0.000 2.412 35 E HA 0.631 5.196 4.350 0.033 -0.195 0.279 35 E C -1.985 174.652 176.600 0.061 0.000 0.984 35 E CA -1.236 55.187 56.400 0.038 0.000 0.788 35 E CB 3.559 33.282 29.700 0.038 0.000 1.277 35 E HN 0.208 8.596 8.360 0.047 0.000 0.455 36 A N 2.653 125.510 122.820 0.062 0.000 2.583 36 A HA 0.379 4.817 4.320 0.059 -0.083 0.299 36 A C -2.402 175.211 177.584 0.050 0.000 1.258 36 A CA -0.673 51.401 52.037 0.061 0.000 0.682 36 A CB 1.985 21.028 19.000 0.072 0.000 1.332 36 A HN 0.148 8.334 8.150 0.060 0.000 0.485 37 E N -3.451 116.773 120.200 0.040 0.000 2.665 37 E HA 0.189 4.560 4.350 0.035 0.000 0.225 37 E C -2.188 174.423 176.600 0.018 0.000 0.922 37 E CA -0.117 56.300 56.400 0.029 0.000 1.242 37 E CB 2.554 32.266 29.700 0.021 0.000 1.197 37 E HN -0.207 8.312 8.360 0.038 -0.136 0.581 38 D N -6.063 114.348 120.400 0.019 0.000 2.827 38 D HA 0.064 4.704 4.640 -0.000 0.000 0.336 38 D C 0.326 176.627 176.300 0.002 0.000 1.374 38 D CA -0.650 53.352 54.000 0.003 0.000 0.794 38 D CB 0.836 41.632 40.800 -0.007 0.000 1.364 38 D HN -0.803 7.584 8.370 0.028 0.000 0.464 39 G N -0.665 108.125 108.800 -0.016 0.000 2.433 39 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.216 39 G HA3 -0.297 3.641 3.960 -0.037 0.000 0.216 39 G C 0.971 175.866 174.900 -0.010 0.000 1.186 39 G CA 1.907 46.995 45.100 -0.020 0.000 0.779 39 G HN 0.511 8.785 8.290 -0.027 0.000 0.543 40 V N 0.953 120.859 119.914 -0.012 0.000 2.453 40 V HA -0.376 3.737 4.120 -0.011 0.000 0.252 40 V C 0.704 176.800 176.094 0.004 0.000 1.068 40 V CA 2.929 65.225 62.300 -0.008 0.000 1.070 40 V CB -0.317 31.501 31.823 -0.009 0.000 0.664 40 V HN -0.344 7.836 8.190 -0.018 0.000 0.461 41 D N -0.365 120.042 120.400 0.011 0.000 2.103 41 D HA -0.190 4.464 4.640 0.023 0.000 0.199 41 D C 1.893 178.217 176.300 0.040 0.000 0.978 41 D CA 2.961 56.977 54.000 0.026 0.000 0.829 41 D CB -0.067 40.751 40.800 0.031 0.000 0.981 41 D HN -0.684 7.681 8.370 0.008 0.010 0.464 42 A N 0.670 123.516 122.820 0.043 0.000 1.883 42 A HA -0.245 4.139 4.320 0.107 0.000 0.217 42 A C 2.211 179.818 177.584 0.040 0.000 1.186 42 A CA 3.249 55.326 52.037 0.067 0.000 0.624 42 A CB -0.633 18.402 19.000 0.058 0.000 0.822 42 A HN 0.232 8.334 8.150 0.032 0.068 0.444 43 L N -2.693 118.538 121.223 0.013 0.000 2.042 43 L HA -0.343 3.988 4.340 -0.014 0.000 0.210 43 L C 2.088 178.953 176.870 -0.009 0.000 1.076 43 L CA 3.085 57.921 54.840 -0.007 0.000 0.749 43 L CB -1.096 40.955 42.059 -0.013 0.000 0.893 43 L HN 0.432 8.667 8.230 0.009 0.000 0.432 44 N N -3.876 114.826 118.700 0.002 0.000 2.376 44 N HA -0.221 4.513 4.740 -0.009 0.000 0.177 44 N C 0.924 176.438 175.510 0.007 0.000 1.024 44 N CA 1.850 54.901 53.050 0.001 0.000 0.893 44 N CB 0.346 38.837 38.487 0.007 0.000 0.980 44 N HN -0.616 7.680 8.380 0.009 0.089 0.439 45 K N -2.165 118.253 120.400 0.031 0.000 2.323 45 K HA -0.030 4.321 4.320 0.052 0.000 0.197 45 K C 2.003 178.607 176.600 0.007 0.000 1.043 45 K CA 0.229 56.554 56.287 0.064 0.000 0.997 45 K CB 0.545 33.126 32.500 0.135 0.000 0.807 45 K HN -0.054 7.995 8.250 0.039 0.225 0.497 46 L N -0.365 120.828 121.223 -0.050 0.000 2.418 46 L HA -0.181 3.782 4.340 -0.628 0.000 0.218 46 L C 0.178 176.883 176.870 -0.274 0.000 1.125 46 L CA 1.707 56.381 54.840 -0.278 0.000 0.835 46 L CB 0.030 41.999 42.059 -0.149 0.000 0.953 46 L HN 0.563 8.690 8.230 -0.005 0.100 0.454 47 Q N -2.295 117.419 119.800 -0.144 0.000 2.508 47 Q HA -0.311 3.959 4.340 -0.117 0.000 0.214 47 Q C 1.110 177.032 176.000 -0.129 0.000 0.979 47 Q CA 1.667 57.401 55.803 -0.115 0.000 0.911 47 Q CB -1.122 27.578 28.738 -0.064 0.000 0.969 47 Q HN -0.149 8.029 8.270 -0.093 0.037 0.504 48 A N 1.360 124.077 122.820 -0.173 0.000 1.836 48 A HA -0.236 4.045 4.320 -0.066 0.000 0.215 48 A C 0.848 178.349 177.584 -0.139 0.000 1.214 48 A CA 2.284 54.241 52.037 -0.133 0.000 0.636 48 A CB -0.155 18.767 19.000 -0.131 0.000 0.847 48 A HN -0.624 7.189 8.150 -0.208 0.212 0.451 49 G N -4.668 103.997 108.800 -0.224 0.000 4.399 49 G HA2 -0.003 3.900 3.960 -0.095 0.000 0.268 49 G HA3 -0.003 3.913 3.960 -0.074 0.000 0.268 49 G C -0.701 174.098 174.900 -0.168 0.000 1.038 49 G CA -0.271 44.749 45.100 -0.134 0.000 0.811 49 G HN -0.133 7.911 8.290 -0.410 0.000 0.408 50 G N 0.906 109.524 108.800 -0.304 0.000 2.694 50 G HA2 -0.412 3.390 3.960 -0.264 0.000 0.247 50 G HA3 -0.412 3.470 3.960 -0.131 0.000 0.247 50 G C -0.942 173.873 174.900 -0.141 0.000 0.989 50 G CA 0.103 45.066 45.100 -0.227 0.000 1.252 50 G HN -0.770 7.260 8.290 -0.433 0.000 0.483 51 Y N -0.185 120.110 120.300 -0.009 0.000 2.607 51 Y HA -0.252 4.293 4.550 -0.008 0.000 0.348 51 Y C 0.422 176.302 175.900 -0.033 0.000 1.261 51 Y CA -0.176 57.915 58.100 -0.016 0.000 1.480 51 Y CB -0.072 38.383 38.460 -0.008 0.000 1.358 51 Y HN -0.331 7.598 8.280 -0.586 0.000 0.630 52 G N -1.281 107.603 108.800 0.140 0.000 2.939 52 G HA2 -0.091 3.904 3.960 0.059 0.000 0.210 52 G HA3 -0.091 3.909 3.960 0.067 0.000 0.210 52 G C -1.119 173.844 174.900 0.105 0.000 1.160 52 G CA -0.006 45.140 45.100 0.076 0.000 0.770 52 G HN 0.048 8.422 8.290 0.141 0.000 0.543 53 F N -1.305 118.501 119.950 -0.240 0.000 2.628 53 F HA 0.400 5.013 4.527 -0.185 -0.197 0.309 53 F C -2.149 173.572 175.800 -0.133 0.000 1.108 53 F CA -0.547 57.266 58.000 -0.312 0.000 0.971 53 F CB 4.482 42.947 39.000 -0.893 0.000 1.279 53 F HN -0.674 7.608 8.300 0.059 0.054 0.441 54 V N 4.315 124.196 119.914 -0.055 0.000 2.569 54 V HA 0.259 4.531 4.120 0.115 -0.083 0.301 54 V C -2.011 174.143 176.094 0.099 0.000 1.044 54 V CA -1.242 61.100 62.300 0.069 0.000 0.874 54 V CB 2.458 34.317 31.823 0.061 0.000 1.002 54 V HN 0.105 8.087 8.190 -0.347 0.000 0.424 55 I N 8.727 129.407 120.570 0.183 0.000 2.336 55 I HA 0.192 4.606 4.170 0.185 -0.133 0.292 55 I C -1.484 174.728 176.117 0.157 0.000 0.991 55 I CA -0.891 60.526 61.300 0.195 0.000 1.227 55 I CB 1.143 39.286 38.000 0.240 0.000 1.366 55 I HN 0.857 9.066 8.210 0.189 0.115 0.466 56 S N 4.991 120.790 115.700 0.164 0.000 2.541 56 S HA 0.256 4.810 4.470 0.141 0.000 0.271 56 S C -1.029 173.694 174.600 0.206 0.000 1.133 56 S CA -1.940 56.351 58.200 0.152 0.000 0.876 56 S CB 3.026 66.287 63.200 0.102 0.000 1.105 56 S HN -0.203 8.215 8.310 0.180 0.000 0.470 57 D N 5.251 125.773 120.400 0.203 0.000 1.536 57 D HA -0.170 4.823 4.640 0.292 -0.178 0.316 57 D C 0.273 176.792 176.300 0.365 0.000 1.120 57 D CA 2.296 56.457 54.000 0.267 0.000 0.929 57 D CB 0.521 41.458 40.800 0.229 0.000 1.553 57 D HN 0.445 8.913 8.370 0.164 0.000 0.511 58 W N -3.426 117.920 121.300 0.077 0.000 1.767 58 W HA 0.015 4.705 4.660 0.050 0.000 0.154 58 W C -2.218 174.319 176.519 0.031 0.000 0.743 58 W CA 0.810 58.187 57.345 0.054 0.000 0.867 58 W CB 2.715 32.211 29.460 0.059 0.000 0.673 58 W HN -0.278 8.067 8.180 0.276 0.000 0.612 59 N N -3.889 114.913 118.700 0.168 0.000 2.381 59 N HA 0.082 4.959 4.740 -0.035 -0.158 0.248 59 N C -1.452 174.083 175.510 0.041 0.000 1.430 59 N CA 0.478 53.566 53.050 0.064 0.000 0.993 59 N CB -0.266 38.312 38.487 0.152 0.000 1.352 59 N HN -0.412 8.389 8.380 0.228 -0.283 0.520 60 M N -0.601 119.015 119.600 0.027 0.000 2.357 60 M HA 0.113 4.553 4.480 -0.067 0.000 0.266 60 M C -1.292 174.970 176.300 -0.063 0.000 1.095 60 M CA 1.082 56.354 55.300 -0.047 0.000 1.156 60 M CB -0.638 31.916 32.600 -0.076 0.000 1.365 60 M HN -0.032 8.289 8.290 0.052 0.000 0.447 61 P HA -0.073 4.509 4.420 -0.042 -0.187 0.208 61 P C -0.631 176.646 177.300 -0.039 0.000 1.203 61 P CA 1.694 64.771 63.100 -0.037 0.000 0.920 61 P CB 0.032 31.717 31.700 -0.025 0.000 0.769 62 N N -4.796 113.881 118.700 -0.039 0.000 2.996 62 N HA -0.091 4.630 4.740 -0.033 0.000 0.319 62 N C -0.543 174.942 175.510 -0.042 0.000 1.045 62 N CA -0.398 52.630 53.050 -0.036 0.000 1.512 62 N CB 0.008 38.475 38.487 -0.033 0.000 0.896 62 N HN 0.002 8.355 8.380 -0.044 0.000 1.366 63 M N 1.067 120.634 119.600 -0.055 0.000 2.244 63 M HA -0.034 4.413 4.480 -0.055 0.000 0.212 63 M C -0.237 175.994 176.300 -0.115 0.000 1.392 63 M CA 1.148 56.405 55.300 -0.072 0.000 1.123 63 M CB 0.013 32.567 32.600 -0.076 0.000 0.865 63 M HN -0.149 8.109 8.290 -0.054 0.000 0.524 64 D N -4.921 115.371 120.400 -0.180 0.000 2.744 64 D HA 0.276 4.900 4.640 -0.334 -0.185 0.304 64 D C 0.421 176.509 176.300 -0.354 0.000 1.179 64 D CA -1.372 52.422 54.000 -0.343 0.000 1.024 64 D CB 2.529 43.055 40.800 -0.456 0.000 1.453 64 D HN -0.380 7.896 8.370 -0.157 0.000 0.529 65 G N -2.835 105.644 108.800 -0.535 0.000 2.744 65 G HA2 0.210 4.041 3.960 -0.214 0.000 0.211 65 G HA3 0.210 3.979 3.960 -0.317 0.000 0.211 65 G C 0.997 175.702 174.900 -0.324 0.000 1.146 65 G CA 0.367 45.260 45.100 -0.346 0.000 0.787 65 G HN 0.228 7.984 8.290 -0.890 0.000 0.534 66 L N 2.648 123.606 121.223 -0.443 0.000 1.951 66 L HA -0.401 3.804 4.340 -0.225 0.000 0.222 66 L C 1.861 178.636 176.870 -0.158 0.000 1.078 66 L CA 3.407 58.086 54.840 -0.267 0.000 0.778 66 L CB -0.970 40.947 42.059 -0.238 0.000 0.893 66 L HN 0.026 8.374 8.230 -0.659 -0.513 0.436 67 E N -1.724 118.390 120.200 -0.143 0.000 2.136 67 E HA -0.405 3.899 4.350 -0.076 0.000 0.202 67 E C 2.490 179.041 176.600 -0.081 0.000 1.019 67 E CA 2.758 59.102 56.400 -0.094 0.000 0.819 67 E CB -0.640 29.008 29.700 -0.086 0.000 0.739 67 E HN -0.606 7.816 8.360 -0.169 -0.163 0.458 68 L N -2.058 119.109 121.223 -0.094 0.000 2.046 68 L HA -0.214 4.096 4.340 -0.050 0.000 0.208 68 L C 1.326 178.163 176.870 -0.055 0.000 1.077 68 L CA 2.956 57.757 54.840 -0.065 0.000 0.747 68 L CB -0.340 41.679 42.059 -0.066 0.000 0.896 68 L HN -0.457 7.612 8.230 -0.124 0.086 0.432 69 L N -1.721 119.461 121.223 -0.069 0.000 2.062 69 L HA -0.230 4.087 4.340 -0.038 0.000 0.202 69 L C 2.074 178.916 176.870 -0.047 0.000 1.079 69 L CA 3.101 57.911 54.840 -0.051 0.000 0.755 69 L CB 0.013 42.042 42.059 -0.050 0.000 0.913 69 L HN 0.387 8.358 8.230 -0.099 0.199 0.445 70 K N -1.950 118.419 120.400 -0.052 0.000 2.148 70 K HA -0.458 3.842 4.320 -0.033 0.000 0.213 70 K C 2.341 178.918 176.600 -0.038 0.000 1.050 70 K CA 3.270 59.532 56.287 -0.041 0.000 0.932 70 K CB -0.909 31.564 32.500 -0.045 0.000 0.717 70 K HN 0.317 8.433 8.250 -0.067 0.094 0.462 71 T N 0.889 115.418 114.554 -0.041 0.000 2.684 71 T HA -0.285 4.045 4.350 -0.033 0.000 0.267 71 T C 1.844 176.524 174.700 -0.034 0.000 1.036 71 T CA 4.459 66.537 62.100 -0.036 0.000 1.148 71 T CB -0.462 68.384 68.868 -0.036 0.000 0.863 71 T HN -0.608 7.589 8.240 -0.047 0.014 0.436 72 I N 0.338 120.887 120.570 -0.036 0.000 2.151 72 I HA -0.504 3.643 4.170 -0.038 0.000 0.243 72 I C 2.486 178.582 176.117 -0.036 0.000 1.080 72 I CA 3.567 64.845 61.300 -0.037 0.000 1.339 72 I CB -0.475 37.503 38.000 -0.037 0.000 1.039 72 I HN 0.114 8.214 8.210 -0.037 0.088 0.409 73 R N 0.715 121.195 120.500 -0.034 0.000 2.092 73 R HA -0.327 3.993 4.340 -0.033 0.000 0.231 73 R C 1.308 177.592 176.300 -0.028 0.000 1.119 73 R CA 2.665 58.746 56.100 -0.031 0.000 0.970 73 R CB -0.069 30.214 30.300 -0.028 0.000 0.864 73 R HN -0.623 7.548 8.270 -0.035 0.078 0.440 74 A N -2.824 119.980 122.820 -0.027 0.000 2.042 74 A HA -0.248 4.059 4.320 -0.022 0.000 0.222 74 A C 0.759 178.329 177.584 -0.024 0.000 1.167 74 A CA 2.208 54.231 52.037 -0.024 0.000 0.649 74 A CB -0.577 18.409 19.000 -0.025 0.000 0.809 74 A HN -0.204 7.840 8.150 -0.029 0.089 0.457 75 D N -0.111 120.273 120.400 -0.027 0.000 1.794 75 D HA -0.077 4.548 4.640 -0.025 0.000 0.292 75 D C 0.342 176.628 176.300 -0.024 0.000 1.061 75 D CA 0.922 54.906 54.000 -0.026 0.000 0.940 75 D CB 0.586 41.367 40.800 -0.031 0.000 1.238 75 D HN -0.542 7.657 8.370 -0.029 0.153 0.432 76 G N -4.180 104.605 108.800 -0.025 0.000 2.355 76 G HA2 -0.152 3.794 3.960 -0.023 0.000 0.296 76 G HA3 -0.152 3.796 3.960 -0.020 0.000 0.296 76 G C -1.724 173.162 174.900 -0.022 0.000 1.507 76 G CA -0.069 45.018 45.100 -0.022 0.000 0.823 76 G HN -0.246 8.028 8.290 -0.027 0.000 0.569 77 A N 0.970 123.777 122.820 -0.020 0.000 3.930 77 A HA -0.282 4.028 4.320 -0.017 0.000 0.267 77 A C -0.745 176.825 177.584 -0.022 0.000 0.971 77 A CA 1.608 53.633 52.037 -0.019 0.000 1.197 77 A CB -0.478 18.511 19.000 -0.017 0.000 1.073 77 A HN 0.394 8.532 8.150 -0.019 0.000 0.871 78 M N -4.125 115.459 119.600 -0.027 0.000 2.783 78 M HA 0.062 4.524 4.480 -0.030 0.000 0.443 78 M C 0.117 176.394 176.300 -0.039 0.000 1.265 78 M CA 0.007 55.288 55.300 -0.032 0.000 0.844 78 M CB 0.008 32.588 32.600 -0.033 0.000 1.596 78 M HN -0.030 8.098 8.290 -0.027 0.146 0.546 79 S N 2.097 117.775 115.700 -0.036 0.000 2.653 79 S HA -0.162 4.283 4.470 -0.041 0.000 0.233 79 S C 0.264 174.835 174.600 -0.049 0.000 0.970 79 S CA 1.051 59.227 58.200 -0.040 0.000 0.947 79 S CB -0.834 62.347 63.200 -0.033 0.000 0.771 79 S HN 0.199 8.490 8.310 -0.031 0.000 0.538 80 A N -2.454 120.334 122.820 -0.053 0.000 2.275 80 A HA 0.028 4.307 4.320 -0.069 0.000 0.212 80 A C -0.368 177.158 177.584 -0.096 0.000 1.201 80 A CA -0.638 51.357 52.037 -0.069 0.000 0.843 80 A CB 0.109 19.072 19.000 -0.061 0.000 0.873 80 A HN -0.479 7.509 8.150 -0.047 0.134 0.492 81 L N 1.991 123.161 121.223 -0.088 0.000 2.810 81 L HA -0.063 4.220 4.340 -0.096 0.000 0.279 81 L C -2.177 174.577 176.870 -0.194 0.000 1.144 81 L CA -1.378 53.395 54.840 -0.110 0.000 0.998 81 L CB -0.995 41.017 42.059 -0.079 0.000 1.342 81 L HN -0.836 7.280 8.230 -0.069 0.073 0.473 82 P HA -0.032 4.171 4.420 -0.362 0.000 0.268 82 P C -1.800 175.087 177.300 -0.689 0.000 1.204 82 P CA -0.403 62.391 63.100 -0.509 0.000 0.768 82 P CB 0.626 31.922 31.700 -0.673 0.000 0.842 83 V N 3.171 122.788 119.914 -0.496 0.000 2.577 83 V HA 0.235 4.242 4.120 -0.421 -0.139 0.303 83 V C -1.788 174.168 176.094 -0.230 0.000 1.042 83 V CA -1.063 61.028 62.300 -0.347 0.000 0.872 83 V CB 3.861 35.607 31.823 -0.128 0.000 0.998 83 V HN -0.062 7.911 8.190 -0.362 0.000 0.423 84 L N 7.515 128.658 121.223 -0.133 0.000 2.603 84 L HA 0.393 4.808 4.340 0.050 -0.045 0.242 84 L C -0.947 176.010 176.870 0.144 0.000 1.169 84 L CA -1.176 53.701 54.840 0.061 0.000 1.029 84 L CB 0.013 42.198 42.059 0.211 0.000 1.361 84 L HN -0.097 8.049 8.230 -0.139 0.000 0.439 85 M N 3.732 123.441 119.600 0.181 0.000 2.252 85 M HA -0.136 4.631 4.480 0.240 -0.143 0.329 85 M C -1.134 175.344 176.300 0.297 0.000 1.101 85 M CA 1.861 57.323 55.300 0.270 0.000 1.117 85 M CB 1.063 33.895 32.600 0.388 0.000 1.563 85 M HN -0.177 8.208 8.290 0.158 0.000 0.445 86 V N 2.753 122.852 119.914 0.309 0.000 2.417 86 V HA 0.940 5.460 4.120 0.300 -0.221 0.291 86 V C -0.603 175.673 176.094 0.302 0.000 1.024 86 V CA -1.379 61.106 62.300 0.309 0.000 0.861 86 V CB 1.194 33.206 31.823 0.316 0.000 0.985 86 V HN 0.653 8.910 8.190 0.303 0.115 0.436 87 T N 5.011 119.730 114.554 0.275 0.000 2.792 87 T HA 0.327 4.805 4.350 0.213 0.000 0.303 87 T C -2.162 172.633 174.700 0.158 0.000 1.310 87 T CA -2.940 59.279 62.100 0.198 0.000 1.007 87 T CB 2.511 71.418 68.868 0.065 0.000 1.335 87 T HN -0.060 8.356 8.240 0.293 0.000 0.504 88 A N 1.774 124.656 122.820 0.103 0.000 2.304 88 A HA 0.197 4.568 4.320 0.085 0.000 0.301 88 A C -0.821 176.793 177.584 0.050 0.000 1.132 88 A CA -0.827 51.257 52.037 0.078 0.000 0.819 88 A CB 1.068 20.109 19.000 0.069 0.000 1.094 88 A HN 0.209 8.415 8.150 0.093 0.000 0.492 89 E N -1.009 119.226 120.200 0.058 0.000 3.675 89 E HA -0.425 3.956 4.350 0.052 0.000 0.252 89 E C -2.033 174.583 176.600 0.026 0.000 1.502 89 E CA 1.670 58.092 56.400 0.037 0.000 2.293 89 E CB -0.011 29.689 29.700 -0.000 0.000 2.078 89 E HN 0.419 8.817 8.360 0.063 0.000 0.461 90 A N -2.493 120.290 122.820 -0.062 0.000 2.483 90 A HA 0.099 4.219 4.320 -0.333 0.000 0.315 90 A C -1.665 175.790 177.584 -0.214 0.000 1.027 90 A CA 0.221 52.128 52.037 -0.215 0.000 0.996 90 A CB 1.072 19.954 19.000 -0.196 0.000 1.288 90 A HN -0.051 8.066 8.150 -0.055 0.000 0.371 91 K N 3.700 123.941 120.400 -0.265 0.000 2.240 91 K HA 0.188 4.428 4.320 -0.132 0.000 0.271 91 K C 1.100 177.576 176.600 -0.207 0.000 1.018 91 K CA -2.055 54.120 56.287 -0.185 0.000 0.874 91 K CB 0.775 33.186 32.500 -0.149 0.000 1.098 91 K HN 0.133 8.174 8.250 -0.349 0.000 0.458 92 K N 5.845 126.156 120.400 -0.148 0.000 2.077 92 K HA -0.486 3.738 4.320 -0.160 0.000 0.213 92 K C 1.529 178.061 176.600 -0.114 0.000 1.051 92 K CA 3.963 60.173 56.287 -0.129 0.000 0.929 92 K CB -0.056 32.400 32.500 -0.074 0.000 0.715 92 K HN 0.661 8.843 8.250 -0.114 0.000 0.451 93 E N -2.705 117.443 120.200 -0.085 0.000 2.171 93 E HA -0.353 3.978 4.350 -0.033 0.000 0.197 93 E C 2.465 179.034 176.600 -0.051 0.000 0.997 93 E CA 3.075 59.445 56.400 -0.050 0.000 0.810 93 E CB -0.410 29.272 29.700 -0.031 0.000 0.738 93 E HN 0.282 8.590 8.360 -0.080 0.003 0.467 94 N N -1.324 117.300 118.700 -0.127 0.000 2.305 94 N HA -0.059 4.705 4.740 0.040 0.000 0.179 94 N C 2.426 177.797 175.510 -0.232 0.000 1.019 94 N CA 2.430 55.385 53.050 -0.159 0.000 0.869 94 N CB 0.406 38.646 38.487 -0.412 0.000 1.000 94 N HN 0.015 8.147 8.380 -0.171 0.145 0.431 95 I N -0.577 119.793 120.570 -0.335 0.000 2.916 95 I HA -0.459 3.497 4.170 -0.357 0.000 0.267 95 I C 1.313 177.365 176.117 -0.108 0.000 1.263 95 I CA 3.244 64.356 61.300 -0.314 0.000 1.471 95 I CB -0.749 36.988 38.000 -0.437 0.000 1.089 95 I HN -0.256 7.745 8.210 -0.349 0.000 0.468 96 I N 0.851 121.382 120.570 -0.064 0.000 2.315 96 I HA -0.460 3.702 4.170 -0.013 0.000 0.233 96 I C 1.012 177.149 176.117 0.033 0.000 1.067 96 I CA 4.137 65.430 61.300 -0.012 0.000 1.376 96 I CB -0.167 37.825 38.000 -0.013 0.000 1.143 96 I HN -0.195 7.903 8.210 -0.085 0.060 0.421 97 A N -1.369 121.486 122.820 0.058 0.000 2.042 97 A HA -0.414 3.938 4.320 0.053 0.000 0.222 97 A C 1.331 178.985 177.584 0.116 0.000 1.167 97 A CA 2.856 54.943 52.037 0.083 0.000 0.649 97 A CB -0.979 18.086 19.000 0.108 0.000 0.809 97 A HN -0.300 7.879 8.150 0.048 0.000 0.457 98 A N -2.474 120.451 122.820 0.175 0.000 1.832 98 A HA -0.311 4.147 4.320 0.230 0.000 0.214 98 A C 2.004 179.653 177.584 0.108 0.000 1.204 98 A CA 2.469 54.636 52.037 0.218 0.000 0.606 98 A CB -0.220 18.967 19.000 0.311 0.000 0.849 98 A HN -0.744 7.455 8.150 0.156 0.044 0.445 99 A N -1.654 121.210 122.820 0.073 0.000 1.978 99 A HA -0.348 3.998 4.320 0.044 0.000 0.220 99 A C 2.010 179.610 177.584 0.027 0.000 1.170 99 A CA 2.235 54.298 52.037 0.043 0.000 0.636 99 A CB -0.686 18.333 19.000 0.031 0.000 0.810 99 A HN -0.558 7.629 8.150 0.062 0.000 0.448 100 Q N -2.473 117.345 119.800 0.029 0.000 2.376 100 Q HA -0.311 4.035 4.340 0.011 0.000 0.211 100 Q C 0.245 176.251 176.000 0.011 0.000 0.986 100 Q CA 2.382 58.196 55.803 0.017 0.000 0.886 100 Q CB 0.082 28.831 28.738 0.020 0.000 0.927 100 Q HN -0.050 8.227 8.270 0.038 0.015 0.457 101 A N -1.346 121.483 122.820 0.015 0.000 3.388 101 A HA 0.171 4.488 4.320 -0.006 0.000 0.200 101 A C -0.209 177.370 177.584 -0.009 0.000 1.866 101 A CA 0.450 52.488 52.037 0.001 0.000 1.898 101 A CB 0.418 19.419 19.000 0.002 0.000 1.383 101 A HN -0.041 7.933 8.150 0.031 0.194 0.410 102 G N -4.944 103.848 108.800 -0.014 0.000 3.274 102 G HA2 0.204 4.138 3.960 -0.044 0.000 0.250 102 G HA3 0.204 4.134 3.960 -0.050 0.000 0.250 102 G C -0.273 174.608 174.900 -0.032 0.000 1.024 102 G CA -0.364 44.714 45.100 -0.037 0.000 0.840 102 G HN 0.148 8.434 8.290 -0.007 0.000 0.522 103 A N 0.891 123.721 122.820 0.017 0.000 2.292 103 A HA -0.157 4.196 4.320 0.055 0.000 0.205 103 A C 0.794 178.408 177.584 0.051 0.000 1.243 103 A CA 0.970 53.047 52.037 0.067 0.000 0.783 103 A CB -1.288 17.811 19.000 0.165 0.000 0.760 103 A HN -0.837 7.330 8.150 0.028 0.000 0.498 104 S N -1.935 113.764 115.700 -0.001 0.000 2.448 104 S HA -0.322 4.156 4.470 0.013 0.000 0.250 104 S C 0.320 174.932 174.600 0.019 0.000 1.088 104 S CA 2.652 60.847 58.200 -0.007 0.000 1.058 104 S CB 0.117 63.279 63.200 -0.063 0.000 0.873 104 S HN 0.197 8.288 8.310 -0.021 0.207 0.473 105 G N -2.243 106.561 108.800 0.007 0.000 2.372 105 G HA2 0.215 4.213 3.960 0.063 0.000 0.323 105 G HA3 0.215 4.213 3.960 0.003 -0.036 0.323 105 G C -3.241 171.748 174.900 0.148 0.000 1.152 105 G CA -0.636 44.493 45.100 0.049 0.000 0.906 105 G HN -0.275 7.947 8.290 -0.033 0.048 0.460 106 Y N 5.891 126.213 120.300 0.037 0.000 2.315 106 Y HA 0.600 5.377 4.550 0.070 -0.185 0.324 106 Y C -2.194 173.733 175.900 0.046 0.000 1.062 106 Y CA -1.671 56.455 58.100 0.043 0.000 1.159 106 Y CB 1.550 40.014 38.460 0.007 0.000 1.145 106 Y HN 0.062 8.405 8.280 0.104 0.000 0.442 107 V N 8.820 128.522 119.914 -0.352 0.000 2.459 107 V HA 0.373 4.089 4.120 -0.673 0.000 0.295 107 V C -1.456 174.516 176.094 -0.203 0.000 1.029 107 V CA -3.124 58.920 62.300 -0.427 0.000 0.874 107 V CB 3.102 34.802 31.823 -0.205 0.000 0.985 107 V HN 0.492 8.681 8.190 -0.002 0.000 0.438 108 V N 8.294 128.070 119.914 -0.230 0.000 3.994 108 V HA 0.044 4.470 4.120 0.232 -0.167 0.269 108 V C -0.563 175.648 176.094 0.194 0.000 0.932 108 V CA -0.411 61.944 62.300 0.093 0.000 0.938 108 V CB 0.271 32.147 31.823 0.088 0.000 1.214 108 V HN 0.369 8.320 8.190 -0.399 0.000 0.423 109 K N -4.889 115.575 120.400 0.107 0.000 2.639 109 K HA 0.309 4.646 4.320 -0.104 -0.079 0.279 109 K C -2.749 173.798 176.600 -0.089 0.000 0.976 109 K CA -1.925 54.336 56.287 -0.042 0.000 0.861 109 K CB -0.018 32.441 32.500 -0.067 0.000 1.436 109 K HN -0.217 8.086 8.250 0.087 0.000 0.400 110 P HA 0.168 4.197 4.420 -0.653 0.000 0.278 110 P C -1.435 175.673 177.300 -0.320 0.000 1.238 110 P CA -0.168 62.687 63.100 -0.409 0.000 0.794 110 P CB 0.238 31.742 31.700 -0.327 0.000 0.955 111 F N -0.281 119.643 119.950 -0.043 0.000 2.523 111 F HA 0.294 4.798 4.527 -0.038 0.000 0.329 111 F C -1.134 174.642 175.800 -0.040 0.000 1.061 111 F CA -2.821 55.155 58.000 -0.041 0.000 0.967 111 F CB 1.549 40.522 39.000 -0.045 0.000 1.218 111 F HN -0.235 6.955 8.300 -1.851 0.000 0.480 112 T N 1.104 115.799 114.554 0.234 0.000 2.909 112 T HA 0.063 4.474 4.350 0.101 0.000 0.286 112 T C 0.676 175.481 174.700 0.176 0.000 1.002 112 T CA -1.202 60.984 62.100 0.143 0.000 1.074 112 T CB 1.352 70.259 68.868 0.065 0.000 0.984 112 T HN -0.060 8.304 8.240 0.207 0.000 0.495 113 A N 5.357 128.252 122.820 0.125 0.000 2.042 113 A HA -0.350 4.022 4.320 0.087 0.000 0.222 113 A C 1.702 179.301 177.584 0.025 0.000 1.167 113 A CA 3.164 55.244 52.037 0.071 0.000 0.649 113 A CB -0.541 18.479 19.000 0.034 0.000 0.809 113 A HN 0.705 8.913 8.150 0.097 0.000 0.457 114 A N -3.927 118.909 122.820 0.028 0.000 1.930 114 A HA -0.051 4.265 4.320 -0.006 0.000 0.215 114 A C 2.166 179.754 177.584 0.005 0.000 1.176 114 A CA 2.931 54.972 52.037 0.007 0.000 0.632 114 A CB -0.655 18.350 19.000 0.008 0.000 0.819 114 A HN 0.331 8.474 8.150 0.040 0.031 0.445 115 T N 2.589 117.162 114.554 0.032 0.000 2.639 115 T HA -0.310 4.045 4.350 0.009 0.000 0.261 115 T C 1.613 176.283 174.700 -0.050 0.000 1.053 115 T CA 5.002 67.116 62.100 0.024 0.000 1.158 115 T CB -0.328 68.596 68.868 0.093 0.000 0.863 115 T HN -0.186 7.969 8.240 0.062 0.121 0.413 116 L N 0.716 121.865 121.223 -0.124 0.000 1.997 116 L HA -0.500 3.538 4.340 -0.503 0.000 0.216 116 L C 1.088 177.844 176.870 -0.189 0.000 1.074 116 L CA 3.437 58.045 54.840 -0.386 0.000 0.763 116 L CB -0.262 41.414 42.059 -0.639 0.000 0.890 116 L HN 0.067 8.302 8.230 0.008 0.000 0.434 117 E N -1.988 118.147 120.200 -0.109 0.000 2.171 117 E HA -0.461 3.850 4.350 -0.064 0.000 0.197 117 E C 2.278 178.855 176.600 -0.038 0.000 0.997 117 E CA 3.595 59.958 56.400 -0.062 0.000 0.810 117 E CB -0.340 29.336 29.700 -0.041 0.000 0.738 117 E HN -0.309 8.005 8.360 -0.089 -0.008 0.467 118 E N -1.333 118.844 120.200 -0.038 0.000 2.072 118 E HA -0.259 4.088 4.350 -0.006 0.000 0.191 118 E C 2.486 179.079 176.600 -0.011 0.000 0.985 118 E CA 2.963 59.352 56.400 -0.018 0.000 0.801 118 E CB -0.275 29.415 29.700 -0.017 0.000 0.750 118 E HN 0.085 8.260 8.360 -0.047 0.157 0.452 119 K N -0.532 119.843 120.400 -0.040 0.000 2.007 119 K HA -0.225 4.088 4.320 -0.012 0.000 0.206 119 K C 2.482 179.118 176.600 0.061 0.000 1.047 119 K CA 2.383 58.656 56.287 -0.024 0.000 0.937 119 K CB -0.432 32.008 32.500 -0.100 0.000 0.718 119 K HN -0.700 7.421 8.250 -0.077 0.082 0.438 120 L N -0.617 120.647 121.223 0.068 0.000 1.971 120 L HA -0.495 4.066 4.340 0.368 0.000 0.215 120 L C 1.535 178.570 176.870 0.274 0.000 1.072 120 L CA 3.924 58.893 54.840 0.215 0.000 0.758 120 L CB -0.201 41.902 42.059 0.075 0.000 0.889 120 L HN 0.225 8.447 8.230 -0.014 0.000 0.433 121 N N -2.733 116.042 118.700 0.126 0.000 2.137 121 N HA -0.370 4.451 4.740 0.136 0.000 0.190 121 N C 2.232 177.839 175.510 0.161 0.000 1.017 121 N CA 2.890 56.015 53.050 0.124 0.000 0.859 121 N CB -0.574 37.941 38.487 0.046 0.000 1.002 121 N HN -0.434 7.979 8.380 0.055 0.000 0.428 122 K N -1.845 118.628 120.400 0.123 0.000 2.283 122 K HA -0.201 4.168 4.320 0.083 0.000 0.202 122 K C 1.344 178.015 176.600 0.119 0.000 1.048 122 K CA 1.892 58.237 56.287 0.097 0.000 0.948 122 K CB -0.177 32.359 32.500 0.061 0.000 0.742 122 K HN -0.692 7.508 8.250 0.099 0.110 0.458 123 I N -1.528 119.148 120.570 0.177 0.000 2.429 123 I HA -0.251 3.957 4.170 0.062 0.000 0.247 123 I C 1.557 177.728 176.117 0.090 0.000 1.099 123 I CA 2.613 63.984 61.300 0.119 0.000 1.422 123 I CB 0.863 38.941 38.000 0.131 0.000 1.112 123 I HN -0.195 7.993 8.210 0.235 0.163 0.430 124 F N -0.217 119.792 119.950 0.099 0.000 2.449 124 F HA -0.402 4.187 4.527 0.103 0.000 0.299 124 F C 1.771 177.606 175.800 0.059 0.000 1.092 124 F CA 3.656 61.709 58.000 0.089 0.000 1.446 124 F CB -0.992 38.060 39.000 0.086 0.000 1.084 124 F HN -0.030 8.663 8.300 0.655 0.000 0.567 125 E N -0.449 119.864 120.200 0.188 0.000 2.268 125 E HA -0.252 4.171 4.350 0.122 0.000 0.195 125 E C 1.180 177.821 176.600 0.067 0.000 0.995 125 E CA 2.335 58.803 56.400 0.114 0.000 0.836 125 E CB -0.439 29.313 29.700 0.086 0.000 0.763 125 E HN -0.409 7.995 8.360 0.194 0.072 0.491 126 K N -3.191 117.232 120.400 0.038 0.000 2.284 126 K HA -0.078 4.250 4.320 0.014 0.000 0.198 126 K C 1.939 178.530 176.600 -0.015 0.000 1.048 126 K CA 0.521 56.810 56.287 0.004 0.000 0.987 126 K CB 0.525 33.015 32.500 -0.016 0.000 0.800 126 K HN -0.056 8.061 8.250 0.038 0.155 0.486 127 L N -1.958 119.238 121.223 -0.044 0.000 2.313 127 L HA -0.114 4.187 4.340 -0.065 0.000 0.214 127 L C 0.267 177.157 176.870 0.034 0.000 1.119 127 L CA 0.259 55.061 54.840 -0.062 0.000 0.809 127 L CB 1.033 42.952 42.059 -0.233 0.000 0.933 127 L HN -0.786 7.307 8.230 -0.051 0.107 0.449 128 G N -0.184 108.667 108.800 0.084 0.000 2.274 128 G HA2 -0.408 3.620 3.960 0.113 0.000 0.251 128 G HA3 -0.408 3.592 3.960 0.067 0.000 0.251 128 G C -0.422 174.549 174.900 0.118 0.000 0.836 128 G CA 0.779 45.938 45.100 0.098 0.000 1.246 128 G HN -0.189 8.032 8.290 0.092 0.125 0.355 129 M N 0.000 119.710 119.600 0.183 0.000 2.572 129 M HA 0.000 4.568 4.480 0.146 0.000 0.227 129 M CA 0.000 55.404 55.300 0.173 0.000 0.988 129 M CB 0.000 32.765 32.600 0.275 0.000 1.302 129 M HN 0.000 8.429 8.290 0.232 0.000 0.411