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 2ga6_1_N DATA FIRST_RESID 8 DATA SEQUENCE PANSTVLSFC AFAVDPAKAY KDYLASGGQP ITNCVKMLCT HTGTGQAITV DATA SEQUENCE TPEANMDQES FGGASCcLYc RCHIDHPNXX XFcDLKGKYV QIPTTCANDP DATA SEQUENCE VGFTLRNTVc TVCGMWKGYG cS 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 8 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 8 P C 0.000 177.317 177.300 0.029 0.000 1.155 8 P CA 0.000 63.116 63.100 0.027 0.000 0.800 8 P CB 0.000 31.714 31.700 0.024 0.000 0.726 9 A N -0.001 122.838 122.820 0.032 0.000 1.943 9 A HA -0.020 4.301 4.320 0.000 0.000 0.213 9 A C 1.317 178.923 177.584 0.038 0.000 1.181 9 A CA 1.234 53.297 52.037 0.043 0.000 0.653 9 A CB -0.524 18.507 19.000 0.052 0.000 0.833 9 A HN 0.596 8.746 8.150 -0.000 0.000 0.451 10 N N 0.741 119.452 118.700 0.018 0.000 2.459 10 N HA -0.069 4.671 4.740 0.000 0.000 0.181 10 N C 1.513 177.004 175.510 -0.032 0.000 1.046 10 N CA 1.168 54.207 53.050 -0.017 0.000 0.904 10 N CB -0.286 38.179 38.487 -0.036 0.000 0.964 10 N HN 0.358 8.738 8.380 -0.000 0.000 0.444 11 S N 0.248 115.947 115.700 -0.002 0.000 2.442 11 S HA -0.069 4.402 4.470 0.000 0.000 0.236 11 S C 1.931 176.545 174.600 0.022 0.000 1.007 11 S CA 1.100 59.307 58.200 0.011 0.000 0.965 11 S CB -0.143 63.075 63.200 0.029 0.000 0.773 11 S HN 0.416 8.726 8.310 -0.000 0.000 0.504 12 T N 1.085 115.652 114.554 0.021 0.000 2.814 12 T HA 0.027 4.377 4.350 0.000 0.000 0.254 12 T C 1.929 176.642 174.700 0.022 0.000 1.037 12 T CA 1.015 63.138 62.100 0.038 0.000 1.143 12 T CB -0.394 68.503 68.868 0.049 0.000 0.866 12 T HN 0.241 8.481 8.240 -0.000 0.000 0.431 13 V N 1.317 121.182 119.914 -0.082 0.000 2.427 13 V HA -0.024 4.096 4.120 0.000 0.000 0.248 13 V C 2.200 178.212 176.094 -0.137 0.000 1.051 13 V CA 1.500 63.650 62.300 -0.251 0.000 1.048 13 V CB -0.483 30.940 31.823 -0.667 0.000 0.666 13 V HN 0.449 8.639 8.190 -0.000 0.000 0.456 14 L N -0.048 121.089 121.223 -0.144 0.000 2.093 14 L HA -0.084 4.256 4.340 0.000 0.000 0.208 14 L C 2.737 179.545 176.870 -0.103 0.000 1.085 14 L CA 1.810 56.543 54.840 -0.177 0.000 0.755 14 L CB -0.605 41.349 42.059 -0.175 0.000 0.904 14 L HN 0.405 8.635 8.230 -0.000 0.000 0.435 15 S N -0.486 115.224 115.700 0.017 0.000 2.447 15 S HA -0.175 4.295 4.470 0.000 0.000 0.233 15 S C 1.819 176.560 174.600 0.235 0.000 1.006 15 S CA 0.821 59.107 58.200 0.144 0.000 0.957 15 S CB -0.230 63.077 63.200 0.178 0.000 0.773 15 S HN 0.459 8.769 8.310 -0.000 0.000 0.507 16 F N 0.936 120.894 119.950 0.014 0.000 2.473 16 F HA 0.189 4.716 4.527 0.000 0.000 0.294 16 F C 2.019 177.820 175.800 0.002 0.000 1.103 16 F CA 0.300 58.319 58.000 0.032 0.000 1.442 16 F CB -0.700 38.292 39.000 -0.013 0.000 1.097 16 F HN 0.293 8.593 8.300 -0.000 0.000 0.547 17 C N 0.534 119.592 119.300 -0.404 0.000 2.492 17 C HA 0.252 4.712 4.460 0.000 0.000 0.279 17 C C 3.088 177.836 174.990 -0.403 0.000 1.335 17 C CA 0.697 59.403 59.018 -0.521 0.000 1.734 17 C CB -1.400 26.098 27.740 -0.403 0.000 2.027 17 C HN 0.609 8.839 8.230 -0.000 0.000 0.496 18 A N 1.303 123.900 122.820 -0.373 0.000 1.859 18 A HA -0.219 4.101 4.320 0.000 0.000 0.218 18 A C 1.623 178.884 177.584 -0.538 0.000 1.209 18 A CA 1.957 53.679 52.037 -0.524 0.000 0.639 18 A CB -1.045 17.504 19.000 -0.751 0.000 0.835 18 A HN 0.575 8.725 8.150 -0.000 0.000 0.450 19 F N 0.399 120.282 119.950 -0.111 0.000 2.811 19 F HA 0.404 4.931 4.527 0.000 0.000 0.301 19 F C 1.437 177.177 175.800 -0.101 0.000 1.151 19 F CA -0.112 57.842 58.000 -0.077 0.000 1.412 19 F CB -0.489 38.490 39.000 -0.035 0.000 1.113 19 F HN 0.212 8.512 8.300 -0.000 0.000 0.579 20 A N 0.702 123.474 122.820 -0.079 0.000 2.440 20 A HA 0.324 4.645 4.320 0.000 0.000 0.251 20 A C 1.624 179.159 177.584 -0.081 0.000 1.089 20 A CA 0.050 52.008 52.037 -0.132 0.000 0.779 20 A CB 0.293 19.075 19.000 -0.363 0.000 1.022 20 A HN 0.299 8.449 8.150 -0.000 0.000 0.492 21 V N -0.405 119.489 119.914 -0.033 0.000 2.546 21 V HA -0.091 4.029 4.120 0.000 0.000 0.254 21 V C 0.624 176.703 176.094 -0.025 0.000 1.076 21 V CA 2.286 64.577 62.300 -0.014 0.000 1.087 21 V CB -0.592 31.233 31.823 0.004 0.000 0.674 21 V HN 0.804 8.994 8.190 -0.000 0.000 0.470 22 D N -0.269 120.103 120.400 -0.047 0.000 2.405 22 D HA 0.361 5.001 4.640 0.000 0.000 0.264 22 D C -1.919 174.331 176.300 -0.084 0.000 1.240 22 D CA -2.209 51.771 54.000 -0.034 0.000 0.893 22 D CB 1.658 42.452 40.800 -0.010 0.000 1.198 22 D HN 0.075 8.445 8.370 -0.000 0.000 0.514 23 P HA -0.201 4.219 4.420 -0.000 0.000 0.218 23 P C 1.169 178.352 177.300 -0.195 0.000 1.154 23 P CA 1.890 64.846 63.100 -0.241 0.000 0.872 23 P CB 0.363 31.864 31.700 -0.333 0.000 0.790 24 A N -0.293 122.459 122.820 -0.114 0.000 1.858 24 A HA -0.249 4.071 4.320 0.000 0.000 0.216 24 A C 2.302 179.896 177.584 0.017 0.000 1.190 24 A CA 2.085 54.101 52.037 -0.036 0.000 0.617 24 A CB -1.245 17.778 19.000 0.038 0.000 0.827 24 A HN 0.130 8.280 8.150 -0.000 0.000 0.443 25 K N -0.380 120.023 120.400 0.005 0.000 2.057 25 K HA -0.107 4.213 4.320 0.000 0.000 0.207 25 K C 2.185 178.807 176.600 0.035 0.000 1.049 25 K CA 1.260 57.558 56.287 0.018 0.000 0.931 25 K CB -0.367 32.141 32.500 0.014 0.000 0.714 25 K HN 0.362 8.612 8.250 -0.000 0.000 0.440 26 A N 0.706 123.518 122.820 -0.013 0.000 1.873 26 A HA -0.243 4.077 4.320 0.000 0.000 0.218 26 A C 2.104 179.792 177.584 0.173 0.000 1.193 26 A CA 1.760 53.786 52.037 -0.018 0.000 0.629 26 A CB -1.148 17.601 19.000 -0.419 0.000 0.826 26 A HN 0.599 8.749 8.150 -0.000 0.000 0.447 27 Y N 0.622 120.898 120.300 -0.041 0.000 2.256 27 Y HA -0.183 4.367 4.550 0.001 0.000 0.288 27 Y C 2.272 178.248 175.900 0.127 0.000 1.155 27 Y CA 2.022 60.145 58.100 0.039 0.000 1.203 27 Y CB -0.385 38.028 38.460 -0.079 0.000 0.980 27 Y HN 0.377 8.657 8.280 -0.000 0.000 0.530 28 K N -0.133 120.273 120.400 0.010 0.000 2.057 28 K HA -0.150 4.170 4.320 0.000 0.000 0.206 28 K C 1.641 178.223 176.600 -0.029 0.000 1.050 28 K CA 1.720 57.961 56.287 -0.076 0.000 0.935 28 K CB -0.082 32.405 32.500 -0.022 0.000 0.715 28 K HN 0.294 8.544 8.250 -0.000 0.000 0.439 29 D N -0.531 119.913 120.400 0.073 0.000 2.149 29 D HA -0.173 4.467 4.640 0.000 0.000 0.201 29 D C 1.701 178.067 176.300 0.110 0.000 0.972 29 D CA 0.890 54.946 54.000 0.093 0.000 0.835 29 D CB -0.285 40.607 40.800 0.154 0.000 0.966 29 D HN 0.273 8.643 8.370 -0.000 0.000 0.476 30 Y N 1.893 122.239 120.300 0.077 0.000 2.128 30 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 30 Y C 2.215 178.079 175.900 -0.060 0.000 1.154 30 Y CA 1.352 59.485 58.100 0.054 0.000 1.149 30 Y CB -0.415 38.174 38.460 0.216 0.000 0.976 30 Y HN -0.128 8.152 8.280 -0.000 0.000 0.505 31 L N -0.123 121.031 121.223 -0.115 0.000 2.017 31 L HA -0.212 4.128 4.340 0.000 0.000 0.208 31 L C 2.836 179.581 176.870 -0.209 0.000 1.073 31 L CA 1.195 55.884 54.840 -0.252 0.000 0.745 31 L CB -1.105 40.769 42.059 -0.309 0.000 0.894 31 L HN 0.357 8.587 8.230 -0.000 0.000 0.432 32 A N -0.743 121.993 122.820 -0.141 0.000 2.032 32 A HA -0.191 4.130 4.320 0.000 0.000 0.221 32 A C 2.234 179.750 177.584 -0.114 0.000 1.165 32 A CA 2.012 53.986 52.037 -0.103 0.000 0.645 32 A CB -0.506 18.456 19.000 -0.063 0.000 0.807 32 A HN 0.414 8.564 8.150 -0.000 0.000 0.453 33 S N -1.377 114.233 115.700 -0.150 0.000 2.671 33 S HA 0.371 4.841 4.470 0.000 0.000 0.220 33 S C 1.345 175.821 174.600 -0.206 0.000 0.951 33 S CA 0.715 58.820 58.200 -0.158 0.000 0.932 33 S CB -0.189 62.916 63.200 -0.159 0.000 0.777 33 S HN 1.595 9.905 8.310 -0.000 0.000 0.508 34 G N 1.354 110.023 108.800 -0.217 0.000 2.159 34 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 34 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 34 G C 0.374 175.092 174.900 -0.303 0.000 0.977 34 G CA -0.283 44.695 45.100 -0.204 0.000 0.652 34 G HN 0.822 9.112 8.290 -0.000 0.000 0.531 35 G N -0.513 107.943 108.800 -0.573 0.000 2.484 35 G HA2 0.407 4.368 3.960 0.000 0.000 0.235 35 G HA3 0.407 4.368 3.960 0.000 0.000 0.235 35 G C 0.210 174.861 174.900 -0.415 0.000 1.282 35 G CA 0.593 45.089 45.100 -1.007 0.000 0.857 35 G HN 0.674 8.964 8.290 -0.000 0.000 0.571 36 Q N 1.845 121.600 119.800 -0.075 0.000 2.304 36 Q HA 0.216 4.556 4.340 0.000 0.000 0.260 36 Q C -2.101 174.089 176.000 0.318 0.000 0.965 36 Q CA -1.472 54.401 55.803 0.116 0.000 0.898 36 Q CB 0.849 29.657 28.738 0.115 0.000 1.196 36 Q HN 0.234 8.504 8.270 -0.000 0.000 0.402 37 P HA -0.044 4.376 4.420 -0.000 0.000 0.267 37 P C -0.645 176.797 177.300 0.236 0.000 1.200 37 P CA 0.331 63.602 63.100 0.285 0.000 0.772 37 P CB 0.401 32.197 31.700 0.160 0.000 0.855 38 I N 1.803 122.503 120.570 0.217 0.000 2.668 38 I HA 0.001 4.171 4.170 0.000 0.000 0.285 38 I C 1.348 177.484 176.117 0.032 0.000 1.168 38 I CA 0.755 62.077 61.300 0.035 0.000 1.424 38 I CB 0.076 37.983 38.000 -0.156 0.000 1.377 38 I HN 0.441 8.651 8.210 -0.000 0.000 0.560 39 T N 2.175 116.749 114.554 0.032 0.000 2.938 39 T HA 0.407 4.758 4.350 0.000 0.000 0.285 39 T C 0.239 174.961 174.700 0.036 0.000 1.028 39 T CA -0.696 61.432 62.100 0.046 0.000 1.005 39 T CB 1.723 70.626 68.868 0.058 0.000 1.157 39 T HN 0.665 8.905 8.240 -0.000 0.000 0.550 40 N N -0.726 118.012 118.700 0.063 0.000 3.006 40 N HA -0.117 4.623 4.740 0.000 0.000 0.246 40 N C -0.899 174.660 175.510 0.081 0.000 1.128 40 N CA 0.293 53.381 53.050 0.063 0.000 0.697 40 N CB -2.110 36.399 38.487 0.036 0.000 1.057 40 N HN 0.795 9.175 8.380 -0.000 0.000 0.557 41 C N 0.856 120.242 119.300 0.144 0.000 2.330 41 C HA 0.580 5.040 4.460 0.000 0.000 0.344 41 C C 1.594 176.746 174.990 0.270 0.000 1.273 41 C CA -1.278 57.867 59.018 0.211 0.000 1.879 41 C CB 0.592 28.484 27.740 0.253 0.000 2.376 41 C HN 0.267 8.497 8.230 -0.000 0.000 0.534 42 V N 1.547 121.574 119.914 0.188 0.000 2.655 42 V HA 0.292 4.412 4.120 0.000 0.000 0.300 42 V C -0.023 176.095 176.094 0.040 0.000 1.044 42 V CA -0.041 62.323 62.300 0.106 0.000 1.095 42 V CB 0.332 32.204 31.823 0.083 0.000 0.952 42 V HN 0.933 9.123 8.190 -0.000 0.000 0.485 43 K N 4.908 125.230 120.400 -0.129 0.000 2.244 43 K HA 0.540 4.860 4.320 0.000 0.000 0.260 43 K C -0.433 176.052 176.600 -0.192 0.000 0.951 43 K CA -0.976 55.074 56.287 -0.394 0.000 0.826 43 K CB 1.310 33.517 32.500 -0.488 0.000 1.108 43 K HN 0.761 9.011 8.250 -0.000 0.000 0.433 44 M N 3.204 122.701 119.600 -0.172 0.000 2.202 44 M HA 0.202 4.682 4.480 0.000 0.000 0.316 44 M C -0.209 176.026 176.300 -0.109 0.000 1.138 44 M CA -0.784 54.458 55.300 -0.097 0.000 1.151 44 M CB 0.101 32.641 32.600 -0.099 0.000 1.422 44 M HN 0.482 8.772 8.290 -0.000 0.000 0.471 45 L N 3.304 124.477 121.223 -0.083 0.000 2.426 45 L HA 0.349 4.689 4.340 0.000 0.000 0.255 45 L C -0.490 176.340 176.870 -0.067 0.000 1.080 45 L CA -0.163 54.647 54.840 -0.050 0.000 0.960 45 L CB -0.183 41.856 42.059 -0.033 0.000 1.326 45 L HN 0.911 9.141 8.230 -0.000 0.000 0.441 46 C N -0.633 118.609 119.300 -0.096 0.000 2.505 46 C HA 0.689 5.149 4.460 0.000 0.000 0.358 46 C C 1.971 176.947 174.990 -0.024 0.000 1.226 46 C CA 0.100 59.038 59.018 -0.133 0.000 1.900 46 C CB 1.053 28.630 27.740 -0.271 0.000 2.306 46 C HN 0.778 9.008 8.230 -0.000 0.000 0.512 47 T N -2.612 111.923 114.554 -0.032 0.000 3.113 47 T HA -0.025 4.325 4.350 0.000 0.000 0.263 47 T C 0.839 175.616 174.700 0.128 0.000 1.143 47 T CA 1.414 63.541 62.100 0.047 0.000 1.090 47 T CB -0.904 67.969 68.868 0.008 0.000 0.922 47 T HN 0.941 9.181 8.240 -0.000 0.000 0.521 48 H N 1.052 120.105 119.070 -0.028 0.000 2.861 48 H HA -0.139 4.417 4.556 0.000 0.000 0.289 48 H C 0.352 175.676 175.328 -0.006 0.000 1.176 48 H CA 1.333 57.372 56.048 -0.014 0.000 1.146 48 H CB -2.172 27.583 29.762 -0.011 0.000 1.330 48 H HN 0.759 9.039 8.280 -0.000 0.000 0.379 49 T N -2.208 112.372 114.554 0.043 0.000 3.448 49 T HA 0.520 4.870 4.350 0.000 0.000 0.271 49 T C 0.871 175.574 174.700 0.004 0.000 1.002 49 T CA 0.087 62.206 62.100 0.032 0.000 0.995 49 T CB 0.762 69.646 68.868 0.027 0.000 1.153 49 T HN 0.484 8.724 8.240 -0.000 0.000 0.510 50 G N 0.691 109.485 108.800 -0.010 0.000 2.552 50 G HA2 0.452 4.412 3.960 0.000 0.000 0.318 50 G HA3 0.452 4.412 3.960 0.000 0.000 0.318 50 G C 1.144 176.042 174.900 -0.002 0.000 1.240 50 G CA -0.065 45.022 45.100 -0.021 0.000 1.002 50 G HN 0.309 8.599 8.290 -0.000 0.000 0.493 51 T N -3.161 111.390 114.554 -0.006 0.000 2.822 51 T HA 0.063 4.413 4.350 0.000 0.000 0.270 51 T C 2.054 176.764 174.700 0.016 0.000 1.064 51 T CA 1.625 63.727 62.100 0.004 0.000 1.131 51 T CB -0.565 68.300 68.868 -0.004 0.000 0.858 51 T HN 2.309 10.549 8.240 -0.000 0.000 0.483 52 G N 0.862 109.672 108.800 0.017 0.000 2.162 52 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 52 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 52 G C -0.064 174.859 174.900 0.039 0.000 0.976 52 G CA 0.290 45.416 45.100 0.043 0.000 0.655 52 G HN 0.775 9.065 8.290 -0.000 0.000 0.533 53 Q N -0.471 119.330 119.800 0.000 0.000 2.474 53 Q HA 0.541 4.881 4.340 0.000 0.000 0.256 53 Q C 1.872 177.810 176.000 -0.104 0.000 1.048 53 Q CA 0.094 55.865 55.803 -0.053 0.000 0.922 53 Q CB 0.609 29.310 28.738 -0.061 0.000 1.288 53 Q HN 0.554 8.824 8.270 -0.000 0.000 0.484 54 A N 2.488 125.118 122.820 -0.315 0.000 1.851 54 A HA -0.083 4.237 4.320 0.000 0.000 0.216 54 A C 0.878 178.303 177.584 -0.265 0.000 1.195 54 A CA 1.220 52.884 52.037 -0.622 0.000 0.622 54 A CB -0.019 18.017 19.000 -1.606 0.000 0.831 54 A HN 0.659 8.809 8.150 -0.000 0.000 0.444 55 I N 0.361 120.796 120.570 -0.225 0.000 2.447 55 I HA 0.369 4.539 4.170 0.000 0.000 0.287 55 I C -0.448 175.658 176.117 -0.019 0.000 1.023 55 I CA -0.380 60.881 61.300 -0.066 0.000 1.083 55 I CB 2.268 40.218 38.000 -0.083 0.000 1.245 55 I HN 0.310 8.520 8.210 -0.000 0.000 0.434 56 T N 1.301 115.892 114.554 0.061 0.000 2.887 56 T HA 0.373 4.724 4.350 0.000 0.000 0.292 56 T C 0.753 175.554 174.700 0.167 0.000 1.087 56 T CA -0.674 61.476 62.100 0.083 0.000 1.009 56 T CB 1.981 70.891 68.868 0.071 0.000 1.203 56 T HN 0.328 8.568 8.240 -0.000 0.000 0.518 57 V N -1.734 118.264 119.914 0.139 0.000 3.306 57 V HA 0.310 4.431 4.120 0.000 0.000 0.264 57 V C 0.784 177.071 176.094 0.322 0.000 1.149 57 V CA 0.994 63.403 62.300 0.181 0.000 1.143 57 V CB -1.457 30.418 31.823 0.087 0.000 0.767 57 V HN 1.275 9.465 8.190 -0.000 0.000 0.476 58 T N -3.444 111.229 114.554 0.199 0.000 2.894 58 T HA 0.588 4.939 4.350 0.000 0.000 0.309 58 T C -3.422 171.114 174.700 -0.273 0.000 1.208 58 T CA -2.044 59.995 62.100 -0.103 0.000 1.016 58 T CB 1.820 70.630 68.868 -0.097 0.000 1.192 58 T HN 0.031 8.271 8.240 -0.000 0.000 0.491 59 P HA 0.154 4.574 4.420 -0.000 0.000 0.258 59 P C -0.042 177.138 177.300 -0.200 0.000 1.172 59 P CA 0.384 63.238 63.100 -0.411 0.000 0.762 59 P CB 0.200 31.624 31.700 -0.461 0.000 0.764 60 E N 1.621 121.757 120.200 -0.106 0.000 2.968 60 E HA 0.225 4.575 4.350 0.000 0.000 0.202 60 E C 0.250 176.813 176.600 -0.062 0.000 0.979 60 E CA -0.444 55.913 56.400 -0.072 0.000 1.192 60 E CB 0.627 30.311 29.700 -0.027 0.000 1.059 60 E HN 0.388 8.748 8.360 -0.000 0.000 0.470 61 A N 1.877 124.623 122.820 -0.124 0.000 2.445 61 A HA 0.323 4.643 4.320 0.000 0.000 0.242 61 A C 0.598 178.141 177.584 -0.068 0.000 1.075 61 A CA -0.276 51.694 52.037 -0.112 0.000 0.777 61 A CB 0.133 18.964 19.000 -0.283 0.000 1.013 61 A HN 0.275 8.425 8.150 -0.000 0.000 0.493 62 N N 0.701 119.433 118.700 0.052 0.000 2.725 62 N HA 0.351 5.091 4.740 0.000 0.000 0.312 62 N C 0.550 176.180 175.510 0.200 0.000 1.295 62 N CA -0.812 52.297 53.050 0.097 0.000 0.914 62 N CB 0.108 38.644 38.487 0.081 0.000 1.177 62 N HN 0.340 8.720 8.380 -0.000 0.000 0.601 63 M N -0.188 119.501 119.600 0.148 0.000 2.446 63 M HA -0.038 4.442 4.480 0.000 0.000 0.263 63 M C -0.086 176.270 176.300 0.095 0.000 1.066 63 M CA 1.121 56.489 55.300 0.112 0.000 1.087 63 M CB -0.986 31.646 32.600 0.054 0.000 1.406 63 M HN 0.548 8.838 8.290 -0.000 0.000 0.459 64 D N -0.097 120.371 120.400 0.113 0.000 2.350 64 D HA 0.070 4.710 4.640 0.000 0.000 0.213 64 D C 0.625 176.996 176.300 0.119 0.000 1.031 64 D CA 0.357 54.418 54.000 0.102 0.000 0.861 64 D CB 0.532 41.396 40.800 0.106 0.000 0.926 64 D HN 0.464 8.834 8.370 -0.000 0.000 0.520 65 Q N -0.290 119.609 119.800 0.165 0.000 3.017 65 Q HA 0.501 4.842 4.340 0.000 0.000 0.299 65 Q C -0.421 175.724 176.000 0.243 0.000 1.046 65 Q CA -0.880 55.019 55.803 0.159 0.000 0.821 65 Q CB 2.041 30.860 28.738 0.136 0.000 1.481 65 Q HN -0.206 8.064 8.270 -0.000 0.000 0.494 66 E N 0.234 120.556 120.200 0.205 0.000 2.340 66 E HA 0.473 4.823 4.350 0.000 0.000 0.273 66 E C -1.399 175.289 176.600 0.147 0.000 0.891 66 E CA -0.476 56.044 56.400 0.199 0.000 0.757 66 E CB 2.505 32.342 29.700 0.229 0.000 1.231 66 E HN 0.401 8.761 8.360 -0.000 0.000 0.439 67 S N 1.559 117.228 115.700 -0.052 0.000 2.475 67 S HA 0.681 5.151 4.470 0.000 0.000 0.298 67 S C -0.818 173.741 174.600 -0.069 0.000 1.119 67 S CA -0.508 57.713 58.200 0.035 0.000 1.085 67 S CB 0.369 63.530 63.200 -0.064 0.000 1.028 67 S HN 0.258 8.568 8.310 -0.000 0.000 0.489 68 F N 0.352 120.371 119.950 0.115 0.000 2.611 68 F HA 0.629 5.157 4.527 0.001 0.000 0.324 68 F C 0.845 176.733 175.800 0.146 0.000 1.061 68 F CA -0.975 57.091 58.000 0.110 0.000 0.954 68 F CB 1.192 40.234 39.000 0.070 0.000 1.301 68 F HN 0.615 8.915 8.300 -0.000 0.000 0.482 69 G N 0.361 109.335 108.800 0.290 0.000 2.333 69 G HA2 0.415 4.375 3.960 0.000 0.000 0.290 69 G HA3 0.415 4.375 3.960 0.000 0.000 0.290 69 G C 0.830 175.779 174.900 0.082 0.000 1.150 69 G CA -0.033 45.135 45.100 0.114 0.000 0.895 69 G HN 0.952 9.242 8.290 -0.000 0.000 0.444 70 G N 2.742 111.540 108.800 -0.003 0.000 2.719 70 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 70 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 70 G C 2.122 177.045 174.900 0.038 0.000 1.234 70 G CA 1.955 47.072 45.100 0.029 0.000 0.788 70 G HN 1.130 9.420 8.290 -0.000 0.000 0.619 71 A N 0.958 123.788 122.820 0.017 0.000 1.909 71 A HA -0.203 4.117 4.320 0.000 0.000 0.221 71 A C 2.708 180.300 177.584 0.013 0.000 1.223 71 A CA 3.539 55.592 52.037 0.027 0.000 0.658 71 A CB -1.139 17.875 19.000 0.023 0.000 0.831 71 A HN 1.217 9.367 8.150 -0.000 0.000 0.462 72 S N -2.362 113.354 115.700 0.028 0.000 2.595 72 S HA -0.065 4.405 4.470 0.000 0.000 0.235 72 S C 1.262 175.865 174.600 0.006 0.000 0.974 72 S CA 1.094 59.310 58.200 0.026 0.000 0.942 72 S CB -0.844 62.404 63.200 0.080 0.000 0.766 72 S HN 0.573 8.883 8.310 -0.000 0.000 0.536 73 C N 0.527 119.832 119.300 0.007 0.000 3.392 73 C HA 0.442 4.902 4.460 0.000 0.000 0.301 73 C C 1.277 176.250 174.990 -0.028 0.000 1.354 73 C CA -0.908 58.093 59.018 -0.027 0.000 1.732 73 C CB -0.936 26.801 27.740 -0.004 0.000 2.269 73 C HN 0.805 9.035 8.230 -0.000 0.000 0.673 74 c N 2.425 121.022 118.600 -0.006 0.000 2.256 74 c HA 0.468 5.038 4.570 0.000 0.000 0.333 74 c C 1.881 175.910 174.090 -0.102 0.000 1.183 74 c CA -0.547 55.793 56.329 0.019 0.000 1.692 74 c CB -1.400 41.181 42.510 0.118 0.000 2.274 74 c HN 0.632 8.862 8.230 -0.000 0.000 0.509 75 L N 5.495 126.587 121.223 -0.219 0.000 2.064 75 L HA -0.149 4.192 4.340 0.000 0.000 0.216 75 L C 1.796 178.342 176.870 -0.540 0.000 1.077 75 L CA 2.364 56.930 54.840 -0.456 0.000 0.766 75 L CB -0.891 40.800 42.059 -0.613 0.000 0.890 75 L HN 0.857 9.087 8.230 -0.000 0.000 0.435 76 Y N -1.328 118.780 120.300 -0.319 0.000 2.133 76 Y HA -0.231 4.320 4.550 0.000 0.000 0.287 76 Y C 2.738 178.420 175.900 -0.363 0.000 1.134 76 Y CA 1.643 59.471 58.100 -0.454 0.000 1.133 76 Y CB -1.299 36.639 38.460 -0.869 0.000 0.987 76 Y HN 0.275 8.555 8.280 -0.000 0.000 0.502 77 c N -0.071 118.487 118.600 -0.069 0.000 2.422 77 c HA -0.126 4.444 4.570 0.000 0.000 0.279 77 c C 2.620 176.551 174.090 -0.264 0.000 1.305 77 c CA 0.521 56.832 56.329 -0.030 0.000 1.757 77 c CB -0.884 41.674 42.510 0.080 0.000 1.962 77 c HN 0.437 8.667 8.230 -0.000 0.000 0.499 78 R N 0.020 120.336 120.500 -0.306 0.000 2.119 78 R HA -0.022 4.319 4.340 0.000 0.000 0.222 78 R C 1.832 177.807 176.300 -0.542 0.000 1.088 78 R CA 1.072 56.923 56.100 -0.415 0.000 0.984 78 R CB -0.760 29.358 30.300 -0.303 0.000 0.884 78 R HN 0.514 8.784 8.270 -0.000 0.000 0.447 79 C N -0.228 118.807 119.300 -0.442 0.000 2.618 79 C HA 0.130 4.590 4.460 0.000 0.000 0.264 79 C C 0.044 174.888 174.990 -0.243 0.000 1.334 79 C CA -0.385 58.418 59.018 -0.358 0.000 1.731 79 C CB -1.196 26.320 27.740 -0.374 0.000 1.852 79 C HN 0.519 8.749 8.230 -0.000 0.000 0.566 80 H N 0.618 119.603 119.070 -0.141 0.000 2.847 80 H HA -0.140 4.416 4.556 0.000 0.000 0.336 80 H C -0.208 175.048 175.328 -0.120 0.000 1.221 80 H CA 1.479 57.468 56.048 -0.099 0.000 1.162 80 H CB -1.877 27.834 29.762 -0.085 0.000 1.566 80 H HN 0.710 8.990 8.280 -0.000 0.000 0.430 81 I N -3.293 117.256 120.570 -0.034 0.000 3.352 81 I HA 0.541 4.711 4.170 0.000 0.000 0.316 81 I C 0.193 176.300 176.117 -0.016 0.000 1.214 81 I CA -1.198 60.070 61.300 -0.054 0.000 0.934 81 I CB 2.072 40.002 38.000 -0.118 0.000 1.310 81 I HN -0.199 8.011 8.210 -0.000 0.000 0.475 82 D N 0.127 120.522 120.400 -0.010 0.000 2.398 82 D HA 0.307 4.947 4.640 0.000 0.000 0.264 82 D C -0.864 175.435 176.300 -0.002 0.000 1.263 82 D CA 0.211 54.252 54.000 0.067 0.000 1.037 82 D CB 0.360 41.148 40.800 -0.019 0.000 1.101 82 D HN 0.511 8.881 8.370 -0.000 0.000 0.551 83 H N -1.216 117.674 119.070 -0.300 0.000 2.747 83 H HA 0.283 4.839 4.556 0.000 0.000 0.371 83 H C -1.422 173.670 175.328 -0.393 0.000 1.161 83 H CA -1.187 54.572 56.048 -0.481 0.000 1.167 83 H CB 1.275 30.794 29.762 -0.406 0.000 1.732 83 H HN 0.166 8.446 8.280 -0.000 0.000 0.544 84 P HA 0.082 4.502 4.420 -0.000 0.000 0.233 84 P C -0.152 177.070 177.300 -0.131 0.000 1.157 84 P CA -0.010 62.951 63.100 -0.231 0.000 0.876 84 P CB 0.731 32.281 31.700 -0.250 0.000 0.947 90 c N 3.395 122.002 118.600 0.013 0.000 1.798 90 c HA -0.062 4.508 4.570 0.000 0.000 0.435 90 c C 1.396 175.554 174.090 0.113 0.000 1.503 90 c CA 0.365 56.809 56.329 0.192 0.000 1.518 90 c CB -1.567 41.050 42.510 0.178 0.000 2.822 90 c HN 0.743 8.973 8.230 -0.000 0.000 0.608 91 D N 2.624 123.087 120.400 0.104 0.000 2.390 91 D HA -0.087 4.553 4.640 0.000 0.000 0.235 91 D C 1.200 177.530 176.300 0.050 0.000 1.040 91 D CA 0.789 54.825 54.000 0.059 0.000 0.923 91 D CB -0.101 40.730 40.800 0.052 0.000 0.886 91 D HN 0.708 9.078 8.370 -0.000 0.000 0.532 92 L N -0.912 120.352 121.223 0.070 0.000 2.445 92 L HA 0.130 4.470 4.340 0.000 0.000 0.207 92 L C 1.400 178.272 176.870 0.004 0.000 1.053 92 L CA -0.404 54.467 54.840 0.051 0.000 0.841 92 L CB -0.243 41.870 42.059 0.090 0.000 1.074 92 L HN -0.152 8.078 8.230 -0.000 0.000 0.479 93 K N 1.303 121.722 120.400 0.031 0.000 2.504 93 K HA 0.026 4.347 4.320 0.000 0.000 0.278 93 K C 1.044 177.616 176.600 -0.047 0.000 1.025 93 K CA 1.073 57.365 56.287 0.008 0.000 1.093 93 K CB 0.196 32.733 32.500 0.061 0.000 0.873 93 K HN 0.333 8.583 8.250 -0.000 0.000 0.483 94 G N 3.129 111.866 108.800 -0.105 0.000 2.225 94 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 94 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 94 G C -0.017 174.723 174.900 -0.267 0.000 0.988 94 G CA 0.553 45.567 45.100 -0.144 0.000 0.625 94 G HN 0.607 8.897 8.290 -0.000 0.000 0.527 95 K N -1.020 119.209 120.400 -0.285 0.000 2.380 95 K HA 0.695 5.015 4.320 0.000 0.000 0.243 95 K C -1.000 175.250 176.600 -0.582 0.000 1.071 95 K CA -0.835 55.256 56.287 -0.327 0.000 0.942 95 K CB 1.073 33.521 32.500 -0.086 0.000 1.324 95 K HN 0.115 8.365 8.250 -0.000 0.000 0.517 96 Y N -0.028 120.301 120.300 0.049 0.000 2.361 96 Y HA 0.279 4.829 4.550 0.000 0.000 0.337 96 Y C -0.403 175.554 175.900 0.094 0.000 0.965 96 Y CA -1.046 57.095 58.100 0.069 0.000 1.091 96 Y CB 1.753 40.235 38.460 0.037 0.000 1.182 96 Y HN 0.047 8.327 8.280 -0.000 0.000 0.450 97 V N 3.774 123.850 119.914 0.271 0.000 2.439 97 V HA 0.346 4.467 4.120 0.000 0.000 0.282 97 V C -0.468 175.825 176.094 0.331 0.000 1.039 97 V CA -0.825 61.649 62.300 0.289 0.000 0.913 97 V CB 1.346 33.350 31.823 0.302 0.000 0.983 97 V HN 0.644 8.834 8.190 -0.000 0.000 0.460 98 Q N 3.935 123.924 119.800 0.316 0.000 2.290 98 Q HA 0.683 5.023 4.340 0.000 0.000 0.259 98 Q C -0.907 175.283 176.000 0.316 0.000 0.941 98 Q CA 0.097 56.065 55.803 0.276 0.000 0.912 98 Q CB 1.959 30.808 28.738 0.185 0.000 1.244 98 Q HN 0.666 8.936 8.270 -0.000 0.000 0.441 99 I N 3.917 124.550 120.570 0.106 0.000 2.545 99 I HA 0.402 4.573 4.170 0.000 0.000 0.292 99 I C -2.322 173.630 176.117 -0.274 0.000 1.040 99 I CA -2.713 58.377 61.300 -0.350 0.000 1.068 99 I CB 2.500 40.135 38.000 -0.608 0.000 1.251 99 I HN 0.379 8.589 8.210 -0.000 0.000 0.424 100 P HA -0.003 4.417 4.420 -0.000 0.000 0.264 100 P C 0.641 177.881 177.300 -0.101 0.000 1.183 100 P CA 0.320 63.326 63.100 -0.156 0.000 0.763 100 P CB 0.488 32.111 31.700 -0.128 0.000 0.807 101 T N 1.075 115.637 114.554 0.013 0.000 2.721 101 T HA -0.186 4.164 4.350 0.000 0.000 0.268 101 T C 1.592 176.302 174.700 0.017 0.000 1.038 101 T CA 2.332 64.452 62.100 0.033 0.000 1.145 101 T CB -0.946 67.948 68.868 0.042 0.000 0.858 101 T HN 0.610 8.850 8.240 -0.000 0.000 0.459 102 T N -1.699 112.870 114.554 0.026 0.000 3.163 102 T HA 0.002 4.352 4.350 0.000 0.000 0.260 102 T C 1.600 176.311 174.700 0.019 0.000 1.156 102 T CA 0.519 62.644 62.100 0.041 0.000 1.072 102 T CB -0.620 68.300 68.868 0.087 0.000 0.937 102 T HN 0.452 8.692 8.240 -0.000 0.000 0.528 103 C N 0.555 119.816 119.300 -0.066 0.000 3.642 103 C HA 0.709 5.170 4.460 0.000 0.000 0.305 103 C C 2.582 177.466 174.990 -0.176 0.000 1.492 103 C CA -0.552 58.397 59.018 -0.117 0.000 1.809 103 C CB -0.691 26.912 27.740 -0.227 0.000 2.639 103 C HN 0.672 8.902 8.230 -0.000 0.000 0.672 104 A N 2.312 125.065 122.820 -0.112 0.000 2.259 104 A HA -0.162 4.158 4.320 0.000 0.000 0.212 104 A C 1.547 179.127 177.584 -0.006 0.000 1.178 104 A CA 1.787 53.803 52.037 -0.035 0.000 0.734 104 A CB -0.616 18.490 19.000 0.177 0.000 0.774 104 A HN 0.820 8.970 8.150 -0.000 0.000 0.481 105 N N -0.544 118.147 118.700 -0.015 0.000 2.457 105 N HA 0.049 4.789 4.740 0.000 0.000 0.180 105 N C 0.160 175.672 175.510 0.003 0.000 1.050 105 N CA 1.010 54.068 53.050 0.014 0.000 0.906 105 N CB 0.047 38.547 38.487 0.021 0.000 0.968 105 N HN 0.349 8.729 8.380 -0.000 0.000 0.445 106 D N -1.190 119.188 120.400 -0.037 0.000 2.714 106 D HA 0.254 4.895 4.640 0.000 0.000 0.264 106 D C -2.264 173.999 176.300 -0.061 0.000 1.231 106 D CA -1.876 52.123 54.000 -0.002 0.000 0.802 106 D CB 0.851 41.684 40.800 0.056 0.000 1.319 106 D HN -0.177 8.193 8.370 -0.000 0.000 0.528 107 P HA -0.134 4.286 4.420 -0.000 0.000 0.215 107 P C 1.643 178.866 177.300 -0.128 0.000 1.153 107 P CA 0.541 63.436 63.100 -0.343 0.000 0.853 107 P CB 0.459 31.709 31.700 -0.751 0.000 0.788 108 V N 0.065 119.926 119.914 -0.090 0.000 2.255 108 V HA -0.210 3.910 4.120 0.000 0.000 0.247 108 V C 2.590 178.718 176.094 0.057 0.000 1.051 108 V CA 2.615 64.877 62.300 -0.064 0.000 1.018 108 V CB -1.892 29.814 31.823 -0.196 0.000 0.641 108 V HN 0.188 8.378 8.190 -0.000 0.000 0.445 109 G N -1.259 107.673 108.800 0.219 0.000 2.418 109 G HA2 -0.305 3.656 3.960 0.000 0.000 0.217 109 G HA3 -0.305 3.656 3.960 0.000 0.000 0.217 109 G C 1.565 176.483 174.900 0.029 0.000 1.158 109 G CA 0.937 46.177 45.100 0.234 0.000 0.771 109 G HN 0.466 8.756 8.290 -0.000 0.000 0.545 110 F N 2.710 122.561 119.950 -0.164 0.000 2.069 110 F HA -0.205 4.322 4.527 0.001 0.000 0.298 110 F C 3.145 178.697 175.800 -0.412 0.000 1.113 110 F CA 2.651 60.448 58.000 -0.338 0.000 1.214 110 F CB -0.616 38.110 39.000 -0.457 0.000 0.978 110 F HN 0.243 8.543 8.300 -0.000 0.000 0.474 111 T N -0.717 113.773 114.554 -0.108 0.000 2.720 111 T HA -0.245 4.106 4.350 0.000 0.000 0.268 111 T C 2.131 176.788 174.700 -0.073 0.000 1.037 111 T CA 1.826 63.882 62.100 -0.073 0.000 1.144 111 T CB -1.126 67.854 68.868 0.185 0.000 0.864 111 T HN 0.404 8.644 8.240 -0.000 0.000 0.444 112 L N 0.209 121.407 121.223 -0.041 0.000 2.046 112 L HA 0.024 4.365 4.340 0.000 0.000 0.208 112 L C 3.061 179.888 176.870 -0.071 0.000 1.077 112 L CA 1.405 56.243 54.840 -0.004 0.000 0.747 112 L CB -0.400 41.684 42.059 0.042 0.000 0.896 112 L HN 0.205 8.435 8.230 -0.000 0.000 0.432 113 R N -0.471 119.918 120.500 -0.185 0.000 2.310 113 R HA 0.105 4.446 4.340 0.000 0.000 0.202 113 R C -0.121 175.992 176.300 -0.312 0.000 0.933 113 R CA -0.028 55.941 56.100 -0.218 0.000 1.054 113 R CB 0.031 30.198 30.300 -0.221 0.000 0.985 113 R HN 0.389 8.659 8.270 -0.000 0.000 0.489 114 N N -0.384 118.078 118.700 -0.397 0.000 2.509 114 N HA 0.329 5.069 4.740 0.000 0.000 0.280 114 N C -0.844 174.727 175.510 0.101 0.000 1.306 114 N CA -0.342 52.507 53.050 -0.335 0.000 0.782 114 N CB 2.317 40.186 38.487 -1.029 0.000 1.493 114 N HN -0.238 8.142 8.380 -0.000 0.000 0.498 115 T N 0.058 114.775 114.554 0.273 0.000 2.924 115 T HA 0.510 4.861 4.350 0.000 0.000 0.291 115 T C -0.437 174.484 174.700 0.367 0.000 1.045 115 T CA -0.491 61.790 62.100 0.301 0.000 1.015 115 T CB 1.832 70.793 68.868 0.156 0.000 1.103 115 T HN 0.098 8.338 8.240 -0.000 0.000 0.496 116 V N 1.353 121.341 119.914 0.124 0.000 2.378 116 V HA 0.247 4.367 4.120 0.000 0.000 0.288 116 V C 0.634 176.717 176.094 -0.018 0.000 1.016 116 V CA -1.120 61.144 62.300 -0.060 0.000 0.840 116 V CB 1.177 32.833 31.823 -0.278 0.000 0.994 116 V HN 1.185 9.375 8.190 -0.000 0.000 0.431 117 c N 5.328 123.932 118.600 0.007 0.000 2.271 117 c HA -0.028 4.543 4.570 0.000 0.000 0.397 117 c C 2.268 176.350 174.090 -0.014 0.000 1.533 117 c CA 1.070 57.407 56.329 0.014 0.000 1.433 117 c CB -0.567 41.955 42.510 0.019 0.000 2.511 117 c HN 1.128 9.358 8.230 -0.000 0.000 0.610 118 T N 2.317 116.869 114.554 -0.004 0.000 3.035 118 T HA -0.064 4.287 4.350 0.000 0.000 0.268 118 T C 1.385 176.079 174.700 -0.011 0.000 1.109 118 T CA 1.493 63.586 62.100 -0.012 0.000 1.119 118 T CB -0.051 68.815 68.868 -0.004 0.000 0.900 118 T HN 0.578 8.818 8.240 -0.000 0.000 0.503 119 V N 1.335 121.246 119.914 -0.004 0.000 2.492 119 V HA 0.000 4.121 4.120 0.000 0.000 0.241 119 V C 2.999 179.089 176.094 -0.005 0.000 1.041 119 V CA 1.245 63.543 62.300 -0.002 0.000 1.057 119 V CB -0.111 31.715 31.823 0.005 0.000 0.711 119 V HN 0.882 9.072 8.190 -0.000 0.000 0.468 120 C N -0.453 118.845 119.300 -0.004 0.000 2.912 120 C HA 0.603 5.063 4.460 0.000 0.000 0.274 120 C C 1.872 176.848 174.990 -0.023 0.000 1.248 120 C CA -0.168 58.847 59.018 -0.005 0.000 1.694 120 C CB -0.325 27.422 27.740 0.011 0.000 2.024 120 C HN 0.857 9.087 8.230 -0.000 0.000 0.605 121 G N 1.526 110.299 108.800 -0.045 0.000 2.198 121 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 121 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 121 G C -0.217 174.599 174.900 -0.140 0.000 1.025 121 G CA 0.878 45.921 45.100 -0.095 0.000 0.769 121 G HN 0.667 8.957 8.290 -0.000 0.000 0.507 122 M N -1.327 118.220 119.600 -0.087 0.000 2.535 122 M HA 0.448 4.928 4.480 0.000 0.000 0.314 122 M C -0.054 176.261 176.300 0.026 0.000 1.153 122 M CA -0.971 54.291 55.300 -0.063 0.000 0.924 122 M CB 1.494 34.124 32.600 0.051 0.000 1.710 122 M HN 0.177 8.467 8.290 -0.000 0.000 0.451 123 W N 2.689 124.087 121.300 0.163 0.000 2.435 123 W HA 0.003 4.663 4.660 0.000 0.000 0.337 123 W C 0.435 177.080 176.519 0.210 0.000 1.300 123 W CA -0.032 57.430 57.345 0.195 0.000 1.298 123 W CB 0.009 29.644 29.460 0.291 0.000 1.217 123 W HN 0.369 8.549 8.180 -0.000 0.000 0.565 124 K N 2.734 123.377 120.400 0.404 0.000 2.402 124 K HA 0.231 4.551 4.320 0.000 0.000 0.285 124 K C 0.956 177.735 176.600 0.300 0.000 1.054 124 K CA 0.976 57.421 56.287 0.263 0.000 1.001 124 K CB 0.342 32.946 32.500 0.173 0.000 0.946 124 K HN 0.849 9.099 8.250 -0.000 0.000 0.473 125 G N 3.232 112.160 108.800 0.213 0.000 2.316 125 G HA2 -0.224 3.736 3.960 0.000 0.000 0.203 125 G HA3 -0.224 3.736 3.960 0.000 0.000 0.203 125 G C -0.402 174.421 174.900 -0.129 0.000 0.999 125 G CA -0.491 44.633 45.100 0.040 0.000 0.649 125 G HN 0.563 8.853 8.290 -0.000 0.000 0.489 126 Y N 0.429 120.855 120.300 0.211 0.000 2.501 126 Y HA 0.559 5.109 4.550 0.001 0.000 0.331 126 Y C 1.223 177.259 175.900 0.226 0.000 0.950 126 Y CA -0.231 58.004 58.100 0.225 0.000 1.120 126 Y CB 1.016 39.658 38.460 0.302 0.000 1.154 126 Y HN 0.917 9.197 8.280 -0.000 0.000 0.630 127 G N -1.224 107.732 108.800 0.259 0.000 4.025 127 G HA2 -0.223 3.737 3.960 0.000 0.000 0.195 127 G HA3 -0.223 3.737 3.960 0.000 0.000 0.195 127 G C 0.223 175.201 174.900 0.131 0.000 1.546 127 G CA -0.238 44.977 45.100 0.192 0.000 1.007 127 G HN 0.423 8.713 8.290 -0.000 0.000 0.388 128 c N 1.857 120.539 118.600 0.137 0.000 2.746 128 c HA 0.512 5.083 4.570 0.000 0.000 0.403 128 c C 1.801 175.931 174.090 0.067 0.000 1.270 128 c CA 1.838 58.221 56.329 0.090 0.000 1.978 128 c CB -0.288 42.279 42.510 0.094 0.000 2.724 128 c HN 2.230 10.460 8.230 -0.000 0.000 0.678 129 S N 0.000 115.729 115.700 0.048 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.036 0.000 1.107 129 S CB 0.000 63.220 63.200 0.033 0.000 0.593 129 S HN 0.000 8.310 8.310 -0.000 0.000 0.517