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 1gxv_1_2 DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 4.313 4.320 -0.011 0.000 0.191 1 K C 0.000 176.628 176.600 0.046 0.000 0.988 1 K CA 0.000 56.300 56.287 0.022 0.000 0.838 1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 2 V N -0.508 119.371 119.914 -0.059 0.000 2.815 2 V HA 0.497 4.822 4.120 0.154 -0.113 0.314 2 V C -1.028 174.977 176.094 -0.149 0.000 1.064 2 V CA -1.368 60.944 62.300 0.019 0.000 0.952 2 V CB 2.096 33.931 31.823 0.020 0.000 1.020 2 V HN 0.200 8.303 8.190 -0.146 0.000 0.439 3 F N 4.342 124.354 119.950 0.104 0.000 2.499 3 F HA 0.312 5.113 4.527 0.022 -0.260 0.333 3 F C 0.332 176.150 175.800 0.030 0.000 1.138 3 F CA -1.335 56.696 58.000 0.053 0.000 0.945 3 F CB 3.698 42.717 39.000 0.031 0.000 1.181 3 F HN 0.589 9.119 8.300 0.383 0.000 0.435 4 G N 3.094 111.949 108.800 0.091 0.000 2.651 4 G HA2 0.140 4.106 3.960 0.010 0.000 0.260 4 G HA3 0.140 4.141 3.960 0.068 0.000 0.260 4 G C -0.556 174.281 174.900 -0.105 0.000 1.216 4 G CA -0.592 44.521 45.100 0.021 0.000 0.913 4 G HN 0.063 8.591 8.290 0.015 -0.229 0.535 5 R N 0.223 120.625 120.500 -0.163 0.000 2.097 5 R HA -0.353 3.709 4.340 -0.463 0.000 0.236 5 R C 2.107 178.335 176.300 -0.120 0.000 1.135 5 R CA 4.322 60.281 56.100 -0.235 0.000 0.934 5 R CB -0.014 30.213 30.300 -0.122 0.000 0.846 5 R HN 0.455 8.677 8.270 -0.081 0.000 0.431 6 c N -2.330 116.239 118.600 -0.052 0.000 2.450 6 c HA -0.189 4.368 4.570 -0.021 0.000 0.279 6 c C 1.783 175.878 174.090 0.008 0.000 1.335 6 c CA 3.256 59.573 56.329 -0.019 0.000 1.749 6 c CB -1.460 41.046 42.510 -0.008 0.000 1.963 6 c HN 0.359 8.564 8.230 -0.042 0.000 0.501 7 E N 1.060 121.279 120.200 0.031 0.000 2.031 7 E HA -0.343 4.063 4.350 0.093 0.000 0.193 7 E C 1.923 178.632 176.600 0.180 0.000 0.994 7 E CA 3.303 59.771 56.400 0.115 0.000 0.800 7 E CB -0.266 29.503 29.700 0.115 0.000 0.752 7 E HN -0.431 7.935 8.360 0.010 0.000 0.447 8 L N -0.563 120.737 121.223 0.129 0.000 2.046 8 L HA -0.353 3.931 4.340 -0.093 0.000 0.208 8 L C 1.664 178.482 176.870 -0.087 0.000 1.077 8 L CA 3.277 58.093 54.840 -0.040 0.000 0.747 8 L CB -0.420 41.522 42.059 -0.195 0.000 0.896 8 L HN 0.432 8.588 8.230 0.078 0.121 0.432 9 A N -1.324 121.459 122.820 -0.061 0.000 1.883 9 A HA -0.429 3.871 4.320 -0.032 0.000 0.217 9 A C 1.938 179.517 177.584 -0.009 0.000 1.186 9 A CA 3.269 55.287 52.037 -0.031 0.000 0.624 9 A CB -1.096 17.895 19.000 -0.014 0.000 0.822 9 A HN 0.452 8.387 8.150 -0.067 0.175 0.444 10 A N -2.005 120.821 122.820 0.011 0.000 1.877 10 A HA -0.334 3.996 4.320 0.017 0.000 0.216 10 A C 1.848 179.455 177.584 0.038 0.000 1.186 10 A CA 2.923 54.975 52.037 0.025 0.000 0.620 10 A CB -0.654 18.369 19.000 0.039 0.000 0.822 10 A HN 0.358 8.406 8.150 0.016 0.111 0.443 11 A N -1.261 121.592 122.820 0.055 0.000 1.858 11 A HA -0.435 3.984 4.320 0.165 0.000 0.216 11 A C 2.335 180.009 177.584 0.150 0.000 1.190 11 A CA 3.130 55.231 52.037 0.107 0.000 0.617 11 A CB -0.495 18.483 19.000 -0.037 0.000 0.827 11 A HN 0.449 8.636 8.150 0.061 0.000 0.443 12 M N -1.260 118.287 119.600 -0.088 0.000 2.202 12 M HA -0.416 3.858 4.480 -0.344 0.000 0.262 12 M C 2.047 178.315 176.300 -0.054 0.000 1.063 12 M CA 3.967 59.160 55.300 -0.179 0.000 1.097 12 M CB -0.768 31.709 32.600 -0.204 0.000 1.382 12 M HN 0.675 8.769 8.290 -0.124 0.121 0.413 13 K N -0.196 120.201 120.400 -0.005 0.000 2.031 13 K HA -0.249 4.073 4.320 0.004 0.000 0.205 13 K C 3.019 179.610 176.600 -0.015 0.000 1.049 13 K CA 3.481 59.769 56.287 0.001 0.000 0.939 13 K CB -0.173 32.332 32.500 0.008 0.000 0.717 13 K HN -0.086 8.038 8.250 -0.001 0.126 0.438 14 R N -0.287 120.201 120.500 -0.021 0.000 2.159 14 R HA -0.248 4.032 4.340 -0.100 0.000 0.237 14 R C 1.784 177.948 176.300 -0.228 0.000 1.131 14 R CA 2.558 58.584 56.100 -0.122 0.000 0.982 14 R CB -0.271 29.929 30.300 -0.167 0.000 0.868 14 R HN 0.094 8.371 8.270 0.013 0.000 0.453 15 H N -4.537 114.433 119.070 -0.167 0.000 2.544 15 H HA 0.116 4.552 4.556 -0.201 0.000 0.269 15 H C -0.580 174.597 175.328 -0.252 0.000 0.970 15 H CA 1.286 57.195 56.048 -0.231 0.000 1.219 15 H CB 0.581 30.149 29.762 -0.322 0.000 1.421 15 H HN -0.281 7.939 8.280 0.109 0.125 0.555 16 G N -1.619 107.136 108.800 -0.076 0.000 2.291 16 G HA2 -0.419 3.506 3.960 -0.058 0.000 0.271 16 G HA3 -0.419 3.540 3.960 -0.001 0.000 0.271 16 G C -0.031 174.788 174.900 -0.135 0.000 1.099 16 G CA 0.707 45.770 45.100 -0.062 0.000 0.919 16 G HN -0.050 8.032 8.290 -0.042 0.183 0.496 17 L N -1.181 119.945 121.223 -0.161 0.000 2.470 17 L HA 0.084 4.241 4.340 -0.305 0.000 0.219 17 L C -0.587 176.378 176.870 0.158 0.000 1.071 17 L CA -0.308 54.387 54.840 -0.242 0.000 0.850 17 L CB 0.637 42.281 42.059 -0.692 0.000 1.040 17 L HN 0.656 8.707 8.230 -0.124 0.105 0.475 18 D N -0.876 119.607 120.400 0.138 0.000 2.389 18 D HA -0.168 4.665 4.640 0.322 0.000 0.263 18 D C -0.380 176.076 176.300 0.261 0.000 1.255 18 D CA 1.984 56.121 54.000 0.230 0.000 0.914 18 D CB -0.277 40.603 40.800 0.134 0.000 1.116 18 D HN -0.642 7.755 8.370 0.046 0.000 0.502 19 N N -0.845 118.040 118.700 0.309 0.000 2.878 19 N HA -0.558 4.214 4.740 0.181 0.078 0.247 19 N C -0.638 175.038 175.510 0.278 0.000 1.021 19 N CA 1.276 54.461 53.050 0.226 0.000 0.873 19 N CB -1.653 36.918 38.487 0.140 0.000 1.128 19 N HN 0.062 8.648 8.380 0.367 0.015 0.571 20 Y N 4.094 124.555 120.300 0.269 0.000 2.745 20 Y HA -0.333 4.300 4.550 0.138 0.000 0.335 20 Y C 0.244 176.300 175.900 0.260 0.000 1.212 20 Y CA 2.124 60.359 58.100 0.225 0.000 1.535 20 Y CB -0.241 38.350 38.460 0.219 0.000 1.220 20 Y HN 0.085 8.562 8.280 0.596 0.160 0.531 21 R N 4.076 124.413 120.500 -0.272 0.000 3.946 21 R HA -0.507 3.720 4.340 -0.189 0.000 0.329 21 R C -0.341 175.964 176.300 0.007 0.000 1.209 21 R CA 1.032 57.033 56.100 -0.164 0.000 0.909 21 R CB -2.685 27.508 30.300 -0.178 0.000 1.355 21 R HN 0.915 8.981 8.270 -0.341 0.000 0.539 22 G N -4.685 104.141 108.800 0.042 0.000 2.254 22 G HA2 -0.395 3.515 3.960 -0.083 0.000 0.225 22 G HA3 -0.395 3.566 3.960 0.002 0.000 0.225 22 G C -0.277 174.596 174.900 -0.045 0.000 1.003 22 G CA -0.172 44.917 45.100 -0.018 0.000 0.622 22 G HN 0.271 8.419 8.290 0.076 0.188 0.507 23 Y N 4.459 124.759 120.300 -0.001 0.000 2.683 23 Y HA -0.230 4.158 4.550 -0.270 0.000 0.355 23 Y C -0.493 175.404 175.900 -0.004 0.000 1.199 23 Y CA 0.102 58.098 58.100 -0.174 0.000 1.654 23 Y CB -1.686 36.549 38.460 -0.375 0.000 1.361 23 Y HN 0.091 8.391 8.280 0.330 0.178 0.493 24 S N 2.922 118.657 115.700 0.059 0.000 2.584 24 S HA -0.090 4.634 4.470 0.229 -0.117 0.270 24 S C 1.102 175.843 174.600 0.236 0.000 1.346 24 S CA -0.351 57.948 58.200 0.165 0.000 1.018 24 S CB 1.566 64.829 63.200 0.105 0.000 0.899 24 S HN -0.040 8.242 8.310 -0.047 0.000 0.542 25 L N 1.882 123.296 121.223 0.318 0.000 2.129 25 L HA -0.229 4.455 4.340 0.573 0.000 0.212 25 L C 1.897 178.930 176.870 0.271 0.000 1.087 25 L CA 3.150 58.202 54.840 0.353 0.000 0.757 25 L CB -0.374 41.811 42.059 0.210 0.000 0.896 25 L HN 0.776 9.530 8.230 0.258 -0.370 0.434 26 G N -2.321 106.622 108.800 0.239 0.000 2.440 26 G HA2 -0.456 3.925 3.960 0.384 0.000 0.218 26 G HA3 -0.456 3.801 3.960 0.496 0.000 0.218 26 G C 0.992 175.946 174.900 0.091 0.000 1.154 26 G CA 2.314 47.614 45.100 0.333 0.000 0.767 26 G HN -0.160 8.234 8.290 0.213 0.023 0.552 27 N N 2.459 121.179 118.700 0.034 0.000 2.106 27 N HA -0.187 4.642 4.740 0.148 0.000 0.188 27 N C 2.106 177.545 175.510 -0.117 0.000 1.029 27 N CA 3.779 56.839 53.050 0.016 0.000 0.848 27 N CB 0.207 38.663 38.487 -0.052 0.000 1.007 27 N HN -0.310 7.989 8.380 0.043 0.108 0.423 28 W N 0.228 121.543 121.300 0.025 0.000 2.354 28 W HA -0.283 4.255 4.660 -0.203 0.000 0.315 28 W C 2.665 179.164 176.519 -0.034 0.000 1.206 28 W CA 2.746 60.036 57.345 -0.092 0.000 1.290 28 W CB -0.122 29.274 29.460 -0.107 0.000 1.152 28 W HN -0.377 7.680 8.180 -0.204 0.000 0.489 29 V N -1.180 118.890 119.914 0.260 0.000 2.261 29 V HA -0.573 3.796 4.120 0.415 0.000 0.246 29 V C 2.079 178.281 176.094 0.180 0.000 1.047 29 V CA 3.804 66.285 62.300 0.302 0.000 1.015 29 V CB -0.963 31.026 31.823 0.276 0.000 0.642 29 V HN 0.863 9.097 8.190 0.279 0.123 0.446 30 c N 0.072 118.484 118.600 -0.313 0.000 2.376 30 c HA -0.516 3.221 4.570 -1.388 0.000 0.275 30 c C 1.643 175.484 174.090 -0.416 0.000 1.200 30 c CA 4.174 59.842 56.329 -1.102 0.000 1.756 30 c CB -2.217 39.143 42.510 -1.917 0.000 2.050 30 c HN -0.085 7.960 8.230 -0.309 0.000 0.460 31 A N 0.090 122.840 122.820 -0.116 0.000 1.851 31 A HA -0.364 4.036 4.320 0.133 0.000 0.216 31 A C 1.947 179.549 177.584 0.030 0.000 1.195 31 A CA 3.079 55.149 52.037 0.055 0.000 0.622 31 A CB -0.612 18.404 19.000 0.027 0.000 0.831 31 A HN -0.128 7.970 8.150 -0.087 0.000 0.444 32 A N -2.076 120.781 122.820 0.061 0.000 1.908 32 A HA -0.389 3.948 4.320 0.030 0.000 0.218 32 A C 1.619 179.059 177.584 -0.240 0.000 1.181 32 A CA 2.727 54.796 52.037 0.053 0.000 0.627 32 A CB -0.582 18.596 19.000 0.297 0.000 0.818 32 A HN 0.343 8.453 8.150 0.110 0.106 0.445 33 K N 0.089 120.289 120.400 -0.334 0.000 1.988 33 K HA -0.307 2.920 4.320 -1.822 0.000 0.221 33 K C 2.621 178.888 176.600 -0.554 0.000 1.053 33 K CA 2.669 58.450 56.287 -0.843 0.000 0.959 33 K CB -0.332 31.872 32.500 -0.494 0.000 0.728 33 K HN 0.485 8.619 8.250 0.025 0.131 0.447 34 F N -4.030 115.850 119.950 -0.116 0.000 2.502 34 F HA -0.155 4.342 4.527 -0.050 0.000 0.298 34 F C 1.810 177.587 175.800 -0.037 0.000 1.111 34 F CA 2.144 60.113 58.000 -0.052 0.000 1.445 34 F CB -0.390 38.607 39.000 -0.005 0.000 1.081 34 F HN -0.700 7.344 8.300 -0.427 0.000 0.558 35 E N -1.594 118.674 120.200 0.114 0.000 2.014 35 E HA -0.167 4.278 4.350 0.158 0.000 0.190 35 E C 0.833 177.465 176.600 0.052 0.000 0.980 35 E CA 2.377 58.849 56.400 0.120 0.000 0.807 35 E CB 0.765 30.558 29.700 0.155 0.000 0.770 35 E HN -0.448 7.816 8.360 0.044 0.122 0.451 36 S N -4.779 110.906 115.700 -0.024 0.000 2.733 36 S HA 0.073 4.543 4.470 0.001 0.000 0.247 36 S C -0.068 174.450 174.600 -0.137 0.000 1.043 36 S CA -0.355 57.827 58.200 -0.031 0.000 1.066 36 S CB 2.624 65.837 63.200 0.022 0.000 1.045 36 S HN -0.044 8.120 8.310 -0.071 0.104 0.586 37 N N 0.588 119.069 118.700 -0.364 0.000 2.754 37 N HA -0.334 3.742 4.740 -1.168 -0.036 0.248 37 N C -1.389 173.745 175.510 -0.627 0.000 1.093 37 N CA 1.377 54.015 53.050 -0.687 0.000 0.699 37 N CB -1.260 37.062 38.487 -0.276 0.000 1.016 37 N HN 0.043 8.132 8.380 -0.361 0.074 0.552 38 F N -9.131 110.855 119.950 0.061 0.000 2.905 38 F HA -0.447 4.120 4.527 0.066 0.000 0.311 38 F C -1.881 174.003 175.800 0.140 0.000 1.005 38 F CA 0.357 58.415 58.000 0.096 0.000 1.029 38 F CB -3.450 35.622 39.000 0.121 0.000 1.151 38 F HN -0.690 7.303 8.300 -0.496 0.010 0.805 39 N N -0.857 117.962 118.700 0.198 0.000 2.295 39 N HA 0.519 5.501 4.740 0.211 -0.115 0.293 39 N C -0.430 175.175 175.510 0.157 0.000 1.040 39 N CA -0.401 52.751 53.050 0.171 0.000 0.840 39 N CB 4.204 42.746 38.487 0.093 0.000 1.468 39 N HN -0.681 7.774 8.380 0.126 0.000 0.478 40 T N 1.478 116.139 114.554 0.178 0.000 3.330 40 T HA 0.203 4.630 4.350 0.127 0.000 0.249 40 T C 0.231 175.001 174.700 0.116 0.000 0.980 40 T CA 0.392 62.581 62.100 0.147 0.000 0.920 40 T CB -0.627 68.347 68.868 0.176 0.000 1.065 40 T HN 0.969 9.212 8.240 0.197 0.115 0.588 41 Q N -1.371 118.490 119.800 0.102 0.000 2.181 41 Q HA 0.030 4.430 4.340 0.101 0.000 0.244 41 Q C -1.314 174.731 176.000 0.076 0.000 0.745 41 Q CA 0.038 55.895 55.803 0.089 0.000 0.934 41 Q CB 2.054 30.836 28.738 0.073 0.000 1.220 41 Q HN -0.409 7.918 8.270 0.101 0.003 0.478 42 A N 1.922 124.782 122.820 0.065 0.000 2.496 42 A HA -0.120 4.222 4.320 0.036 0.000 0.278 42 A C -0.424 177.179 177.584 0.031 0.000 1.137 42 A CA 0.904 52.967 52.037 0.043 0.000 0.805 42 A CB -0.572 18.451 19.000 0.037 0.000 1.077 42 A HN -0.530 7.780 8.150 0.072 -0.117 0.513 43 T N 0.634 115.190 114.554 0.002 0.000 2.943 43 T HA 0.126 4.524 4.350 -0.087 -0.101 0.284 43 T C -1.091 173.553 174.700 -0.093 0.000 1.015 43 T CA -2.185 59.868 62.100 -0.079 0.000 1.042 43 T CB 2.501 71.300 68.868 -0.116 0.000 1.055 43 T HN -0.340 7.906 8.240 0.011 0.000 0.500 44 N N 0.522 119.132 118.700 -0.151 0.000 2.469 44 N HA 0.336 5.040 4.740 -0.059 0.000 0.286 44 N C -2.248 173.181 175.510 -0.134 0.000 1.275 44 N CA -0.787 52.206 53.050 -0.094 0.000 0.790 44 N CB 3.813 42.278 38.487 -0.038 0.000 1.446 44 N HN 0.095 8.329 8.380 -0.244 0.000 0.501 45 R N -0.701 119.755 120.500 -0.073 0.000 2.686 45 R HA 0.217 4.504 4.340 -0.088 0.000 0.283 45 R C -1.628 174.658 176.300 -0.025 0.000 0.978 45 R CA -0.865 55.200 56.100 -0.059 0.000 0.897 45 R CB 3.051 33.327 30.300 -0.039 0.000 1.192 45 R HN 0.289 8.532 8.270 -0.045 0.000 0.457 46 N N 4.619 123.314 118.700 -0.009 0.000 2.314 46 N HA 0.352 5.096 4.740 0.007 0.000 0.304 46 N C 1.081 176.601 175.510 0.018 0.000 1.073 46 N CA -0.768 52.290 53.050 0.013 0.000 0.822 46 N CB 1.744 40.257 38.487 0.043 0.000 1.280 46 N HN 0.296 8.669 8.380 -0.012 0.000 0.489 47 T N -0.143 114.422 114.554 0.017 0.000 2.777 47 T HA -0.334 4.022 4.350 0.011 0.000 0.266 47 T C 0.548 175.263 174.700 0.026 0.000 1.040 47 T CA 3.185 65.295 62.100 0.016 0.000 1.141 47 T CB -0.112 68.763 68.868 0.011 0.000 0.868 47 T HN 0.456 8.704 8.240 0.014 0.000 0.444 48 D N -0.097 120.329 120.400 0.044 0.000 2.244 48 D HA -0.223 4.448 4.640 0.051 0.000 0.197 48 D C 0.968 177.289 176.300 0.034 0.000 1.006 48 D CA 0.758 54.794 54.000 0.060 0.000 0.888 48 D CB -0.620 40.258 40.800 0.131 0.000 0.912 48 D HN 0.000 8.398 8.370 0.047 0.000 0.452 49 G N -2.549 106.266 108.800 0.025 0.000 2.330 49 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.125 49 G HA3 -0.235 3.729 3.960 0.007 0.000 0.125 49 G C -1.723 173.174 174.900 -0.005 0.000 1.060 49 G CA -0.459 44.643 45.100 0.004 0.000 0.743 49 G HN -0.571 7.701 8.290 0.033 0.038 0.480 50 S N -1.896 113.813 115.700 0.014 0.000 2.720 50 S HA 0.383 4.862 4.470 0.015 0.000 0.287 50 S C -2.007 172.613 174.600 0.033 0.000 1.168 50 S CA -1.008 57.204 58.200 0.020 0.000 0.832 50 S CB 3.203 66.408 63.200 0.008 0.000 1.166 50 S HN -0.696 7.634 8.310 0.025 -0.005 0.493 51 T N 1.443 116.032 114.554 0.059 0.000 2.923 51 T HA 0.456 4.828 4.350 -0.109 -0.087 0.311 51 T C -1.994 172.615 174.700 -0.153 0.000 1.183 51 T CA -0.292 61.756 62.100 -0.087 0.000 1.020 51 T CB 3.889 72.688 68.868 -0.114 0.000 1.165 51 T HN 0.019 8.329 8.240 0.117 0.000 0.482 52 D N 3.508 123.705 120.400 -0.339 0.000 2.278 52 D HA 0.673 5.539 4.640 0.107 -0.163 0.245 52 D C -1.016 175.049 176.300 -0.391 0.000 1.052 52 D CA -0.779 53.132 54.000 -0.148 0.000 0.834 52 D CB 2.522 43.330 40.800 0.012 0.000 1.194 52 D HN 0.077 8.239 8.370 -0.347 0.000 0.481 53 Y N 0.722 121.091 120.300 0.114 0.000 2.536 53 Y HA 0.217 4.818 4.550 0.085 0.000 0.347 53 Y C -0.611 175.349 175.900 0.100 0.000 1.000 53 Y CA -1.417 56.739 58.100 0.092 0.000 1.051 53 Y CB 3.526 42.027 38.460 0.070 0.000 1.259 53 Y HN 0.206 8.761 8.280 0.458 0.000 0.468 54 G N -0.647 108.290 108.800 0.229 0.000 2.885 54 G HA2 -0.275 3.770 3.960 0.142 0.000 0.685 54 G HA3 -0.275 3.904 3.960 0.113 -0.152 0.685 54 G C -0.291 174.672 174.900 0.104 0.000 1.216 54 G CA -0.572 44.613 45.100 0.142 0.000 0.790 54 G HN -0.214 8.209 8.290 0.223 0.000 0.631 55 I N 4.137 124.742 120.570 0.059 0.000 2.143 55 I HA -0.431 4.040 4.170 0.080 -0.253 0.245 55 I C 0.550 176.697 176.117 0.050 0.000 1.068 55 I CA 3.574 64.905 61.300 0.051 0.000 1.326 55 I CB 0.407 38.408 38.000 0.003 0.000 1.028 55 I HN 0.013 8.247 8.210 0.039 0.000 0.412 56 L N -3.662 117.571 121.223 0.017 0.000 2.612 56 L HA -0.137 4.212 4.340 0.016 0.000 0.230 56 L C -1.899 175.107 176.870 0.227 0.000 1.140 56 L CA -0.143 54.707 54.840 0.016 0.000 0.896 56 L CB -0.398 41.559 42.059 -0.169 0.000 1.065 56 L HN -0.186 8.029 8.230 -0.022 0.001 0.447 57 Q N -4.034 115.912 119.800 0.242 0.000 2.915 57 Q HA -0.447 4.055 4.340 0.216 -0.033 0.119 57 Q C -1.767 174.527 176.000 0.491 0.000 1.545 57 Q CA 1.318 57.313 55.803 0.320 0.000 0.443 57 Q CB -2.662 26.271 28.738 0.325 0.000 0.637 57 Q HN 0.561 8.692 8.270 0.161 0.236 0.319 58 I N 2.887 123.682 120.570 0.375 0.000 2.468 58 I HA 0.164 4.685 4.170 0.586 0.000 0.284 58 I C -1.785 174.584 176.117 0.420 0.000 1.038 58 I CA -1.801 59.776 61.300 0.463 0.000 1.083 58 I CB 3.440 41.663 38.000 0.372 0.000 1.223 58 I HN -0.227 8.237 8.210 0.294 -0.077 0.443 59 N N 7.888 126.846 118.700 0.429 0.000 2.458 59 N HA -0.130 4.995 4.740 0.197 -0.266 0.258 59 N C 0.637 176.306 175.510 0.264 0.000 1.219 59 N CA 1.178 54.389 53.050 0.268 0.000 0.902 59 N CB 1.137 39.755 38.487 0.218 0.000 1.076 59 N HN 0.606 9.321 8.380 0.559 0.000 0.455 60 S N 3.385 119.216 115.700 0.219 0.000 2.710 60 S HA 0.151 4.755 4.470 0.172 -0.031 0.224 60 S C 0.509 175.079 174.600 -0.049 0.000 0.948 60 S CA 1.023 59.315 58.200 0.154 0.000 0.949 60 S CB 0.113 63.462 63.200 0.248 0.000 0.778 60 S HN 0.910 9.245 8.310 0.218 0.105 0.498 61 R N 1.970 122.345 120.500 -0.209 0.000 2.276 61 R HA 0.361 4.404 4.340 -0.496 0.000 0.195 61 R C 0.027 175.787 176.300 -0.900 0.000 0.908 61 R CA 1.725 57.422 56.100 -0.673 0.000 1.083 61 R CB 1.801 31.494 30.300 -1.012 0.000 1.182 61 R HN -0.054 8.245 8.270 -0.089 -0.083 0.608 62 W N -3.839 117.322 121.300 -0.232 0.000 2.904 62 W HA 0.277 4.775 4.660 -0.269 0.000 0.265 62 W C 1.765 178.099 176.519 -0.309 0.000 1.138 62 W CA 1.405 58.508 57.345 -0.403 0.000 1.455 62 W CB 0.899 29.917 29.460 -0.737 0.000 0.924 62 W HN -0.684 7.490 8.180 -0.242 -0.139 0.619 63 W N -1.457 119.961 121.300 0.196 0.000 2.726 63 W HA -0.025 4.728 4.660 0.154 0.000 0.285 63 W C -0.540 176.039 176.519 0.100 0.000 1.110 63 W CA 1.460 58.895 57.345 0.150 0.000 1.579 63 W CB 2.776 32.336 29.460 0.168 0.000 1.118 63 W HN -0.634 7.615 8.180 0.115 0.000 0.556 64 c N -8.336 110.462 118.600 0.331 0.000 3.277 64 c HA 0.628 5.486 4.570 0.156 -0.195 0.367 64 c C -2.400 171.741 174.090 0.084 0.000 1.949 64 c CA -3.125 53.312 56.329 0.181 0.000 1.428 64 c CB 3.117 45.734 42.510 0.178 0.000 2.409 64 c HN 0.275 8.605 8.230 0.346 0.107 0.460 65 N N -1.186 117.531 118.700 0.028 0.000 2.329 65 N HA 0.458 5.357 4.740 -0.015 -0.168 0.282 65 N C -1.597 173.858 175.510 -0.091 0.000 1.198 65 N CA -0.582 52.453 53.050 -0.026 0.000 0.790 65 N CB 4.025 42.489 38.487 -0.038 0.000 1.579 65 N HN -0.434 7.960 8.380 0.023 0.000 0.475 66 D N 1.259 121.585 120.400 -0.123 0.000 2.498 66 D HA 0.213 4.697 4.640 -0.260 0.000 0.223 66 D C 0.680 176.904 176.300 -0.127 0.000 1.125 66 D CA -0.868 52.998 54.000 -0.222 0.000 0.835 66 D CB 1.095 41.662 40.800 -0.389 0.000 1.086 66 D HN 0.356 8.681 8.370 -0.075 0.000 0.510 67 G N 0.344 109.097 108.800 -0.079 0.000 2.175 67 G HA2 -0.300 3.626 3.960 -0.056 0.000 0.244 67 G HA3 -0.300 3.630 3.960 -0.049 0.000 0.244 67 G C -0.075 174.801 174.900 -0.039 0.000 0.982 67 G CA 0.592 45.659 45.100 -0.055 0.000 0.641 67 G HN 0.471 9.138 8.290 -0.072 -0.420 0.527 68 R N -2.177 118.304 120.500 -0.031 0.000 2.435 68 R HA 0.270 4.603 4.340 -0.011 0.000 0.221 68 R C 0.336 176.637 176.300 0.002 0.000 0.885 68 R CA -0.417 55.678 56.100 -0.007 0.000 1.018 68 R CB 1.409 31.717 30.300 0.013 0.000 1.259 68 R HN -0.013 8.494 8.270 -0.040 -0.262 0.597 69 T N 6.222 120.778 114.554 0.003 0.000 2.778 69 T HA -0.040 4.322 4.350 0.020 0.000 0.282 69 T C -1.300 173.378 174.700 -0.037 0.000 0.983 69 T CA 0.591 62.688 62.100 -0.004 0.000 1.193 69 T CB -0.075 68.782 68.868 -0.018 0.000 0.938 69 T HN -0.099 8.542 8.240 -0.004 -0.402 0.523 70 P HA -0.189 4.210 4.420 -0.035 0.000 0.248 70 P C -1.027 176.231 177.300 -0.070 0.000 1.550 70 P CA 0.025 63.101 63.100 -0.041 0.000 1.252 70 P CB -1.953 29.730 31.700 -0.028 0.000 1.869 71 G N 2.907 111.656 108.800 -0.084 0.000 3.269 71 G HA2 -0.362 3.530 3.960 -0.113 0.000 0.668 71 G HA3 -0.362 3.537 3.960 -0.101 0.000 0.668 71 G C -2.206 172.582 174.900 -0.186 0.000 1.100 71 G CA -0.140 44.890 45.100 -0.117 0.000 0.940 71 G HN 0.261 8.478 8.290 -0.071 0.030 0.438 72 S N 2.306 117.895 115.700 -0.185 0.000 2.548 72 S HA 0.246 4.480 4.470 -0.393 0.000 0.286 72 S C -0.533 173.930 174.600 -0.227 0.000 1.098 72 S CA -2.459 55.586 58.200 -0.259 0.000 0.930 72 S CB 2.156 65.248 63.200 -0.181 0.000 1.070 72 S HN -0.201 8.026 8.310 -0.138 0.000 0.480 73 R N 3.110 123.439 120.500 -0.286 0.000 2.087 73 R HA 0.173 4.433 4.340 -0.133 0.000 0.213 73 R C -0.143 176.104 176.300 -0.088 0.000 1.137 73 R CA -0.229 55.768 56.100 -0.172 0.000 1.022 73 R CB 0.973 31.164 30.300 -0.181 0.000 0.920 73 R HN 0.317 8.225 8.270 -0.428 0.106 0.451 74 N N -0.947 117.709 118.700 -0.073 0.000 2.552 74 N HA -0.244 4.531 4.740 0.058 0.000 0.276 74 N C -1.233 174.323 175.510 0.077 0.000 1.526 74 N CA 0.710 53.773 53.050 0.022 0.000 1.048 74 N CB -0.604 37.889 38.487 0.010 0.000 0.866 74 N HN -0.338 7.958 8.380 -0.140 0.000 0.477 75 L N -0.126 121.196 121.223 0.164 0.000 2.616 75 L HA 0.172 4.595 4.340 0.140 0.000 0.229 75 L C 0.268 177.271 176.870 0.222 0.000 1.110 75 L CA -0.208 54.754 54.840 0.204 0.000 0.884 75 L CB 0.057 42.291 42.059 0.292 0.000 1.115 75 L HN 0.035 8.397 8.230 0.220 0.000 0.481 76 c N -0.694 118.039 118.600 0.222 0.000 2.780 76 c HA 0.040 4.699 4.570 0.149 0.000 0.267 76 c C -0.308 173.839 174.090 0.095 0.000 1.266 76 c CA -0.662 55.763 56.329 0.160 0.000 1.709 76 c CB -0.094 42.517 42.510 0.167 0.000 1.975 76 c HN -0.003 8.437 8.230 0.232 -0.070 0.582 77 N N -1.253 117.497 118.700 0.083 0.000 2.727 77 N HA -0.411 4.352 4.740 0.039 0.000 0.249 77 N C -1.975 173.555 175.510 0.035 0.000 1.048 77 N CA 1.073 54.151 53.050 0.047 0.000 0.714 77 N CB -0.933 37.578 38.487 0.040 0.000 0.959 77 N HN 0.120 8.674 8.380 0.099 -0.115 0.544 78 I N -1.878 118.716 120.570 0.040 0.000 2.802 78 I HA 0.382 4.559 4.170 0.011 0.000 0.298 78 I C -2.864 173.261 176.117 0.014 0.000 1.176 78 I CA -3.394 57.920 61.300 0.023 0.000 1.025 78 I CB 3.950 41.965 38.000 0.025 0.000 1.243 78 I HN -0.607 7.846 8.210 0.058 -0.208 0.424 79 P HA 0.380 4.902 4.420 -0.046 -0.130 0.276 79 P C 0.362 177.632 177.300 -0.049 0.000 1.243 79 P CA -0.780 62.297 63.100 -0.038 0.000 0.768 79 P CB -0.209 31.464 31.700 -0.045 0.000 0.856 80 c N 6.632 125.178 118.600 -0.090 0.000 2.393 80 c HA -0.358 4.232 4.570 0.033 0.000 0.276 80 c C 2.143 176.156 174.090 -0.128 0.000 1.215 80 c CA 3.417 59.687 56.329 -0.099 0.000 1.743 80 c CB -1.569 40.765 42.510 -0.293 0.000 2.044 80 c HN 1.163 9.207 8.230 -0.106 0.122 0.464 81 S N 0.920 116.480 115.700 -0.233 0.000 2.380 81 S HA -0.452 3.946 4.470 -0.120 0.000 0.229 81 S C 1.759 176.339 174.600 -0.033 0.000 1.043 81 S CA 3.463 61.584 58.200 -0.131 0.000 1.038 81 S CB -0.546 62.578 63.200 -0.127 0.000 0.872 81 S HN 0.356 8.483 8.310 -0.305 0.000 0.456 82 A N 1.511 124.312 122.820 -0.032 0.000 2.076 82 A HA -0.183 4.134 4.320 -0.004 0.000 0.220 82 A C 1.710 179.300 177.584 0.009 0.000 1.160 82 A CA 2.429 54.461 52.037 -0.008 0.000 0.653 82 A CB -0.817 18.175 19.000 -0.013 0.000 0.801 82 A HN -0.471 7.637 8.150 -0.052 0.011 0.455 83 L N -3.929 117.309 121.223 0.024 0.000 2.551 83 L HA -0.199 4.145 4.340 0.006 0.000 0.228 83 L C 1.209 178.113 176.870 0.056 0.000 1.153 83 L CA 1.547 56.410 54.840 0.039 0.000 0.851 83 L CB -0.460 41.649 42.059 0.085 0.000 0.959 83 L HN 0.312 8.372 8.230 0.020 0.182 0.451 84 L N -3.602 117.661 121.223 0.068 0.000 2.741 84 L HA 0.148 4.601 4.340 0.096 -0.055 0.237 84 L C -0.480 176.435 176.870 0.075 0.000 1.178 84 L CA -1.534 53.358 54.840 0.086 0.000 0.973 84 L CB -1.396 40.724 42.059 0.100 0.000 1.255 84 L HN 0.188 8.258 8.230 0.053 0.192 0.498 85 S N 1.011 116.746 115.700 0.059 0.000 2.580 85 S HA -0.189 4.314 4.470 0.054 0.000 0.266 85 S C 0.321 174.986 174.600 0.108 0.000 1.354 85 S CA -0.414 57.825 58.200 0.064 0.000 1.008 85 S CB 1.089 64.317 63.200 0.046 0.000 0.898 85 S HN -0.628 7.626 8.310 0.043 0.081 0.555 86 S N -0.727 115.035 115.700 0.105 0.000 2.547 86 S HA -0.199 4.355 4.470 0.139 0.000 0.235 86 S C -0.510 174.253 174.600 0.270 0.000 0.980 86 S CA 1.443 59.726 58.200 0.139 0.000 0.941 86 S CB 0.345 63.587 63.200 0.070 0.000 0.763 86 S HN 0.104 8.459 8.310 0.075 0.000 0.532 87 D N 0.857 121.389 120.400 0.219 0.000 2.375 87 D HA 0.264 5.190 4.640 0.477 0.000 0.247 87 D C 0.139 176.454 176.300 0.025 0.000 1.061 87 D CA -1.485 52.658 54.000 0.237 0.000 0.834 87 D CB 2.556 43.452 40.800 0.161 0.000 1.247 87 D HN -0.363 8.017 8.370 0.138 0.073 0.489 88 I N 0.854 121.256 120.570 -0.280 0.000 2.850 88 I HA -0.284 3.670 4.170 -0.360 0.000 0.266 88 I C 0.872 176.740 176.117 -0.416 0.000 1.257 88 I CA 1.910 62.907 61.300 -0.504 0.000 1.465 88 I CB -0.657 36.794 38.000 -0.915 0.000 1.091 88 I HN 0.550 8.500 8.210 -0.433 0.000 0.467 89 T N 4.952 119.439 114.554 -0.112 0.000 2.685 89 T HA -0.454 3.987 4.350 0.151 0.000 0.268 89 T C 1.516 176.178 174.700 -0.064 0.000 1.034 89 T CA 5.464 67.630 62.100 0.110 0.000 1.149 89 T CB -0.796 68.208 68.868 0.226 0.000 0.860 89 T HN 0.476 9.107 8.240 0.029 -0.374 0.449 90 A N 0.267 123.048 122.820 -0.064 0.000 1.841 90 A HA -0.323 3.970 4.320 -0.046 0.000 0.216 90 A C 1.923 179.441 177.584 -0.111 0.000 1.199 90 A CA 3.428 55.427 52.037 -0.063 0.000 0.621 90 A CB -0.985 17.996 19.000 -0.031 0.000 0.835 90 A HN -0.536 7.583 8.150 -0.041 0.006 0.445 91 S N -1.036 114.577 115.700 -0.146 0.000 2.356 91 S HA -0.359 4.040 4.470 -0.118 0.000 0.223 91 S C 2.012 176.435 174.600 -0.294 0.000 1.032 91 S CA 4.264 62.356 58.200 -0.181 0.000 1.005 91 S CB -0.426 62.666 63.200 -0.180 0.000 0.867 91 S HN -0.133 8.094 8.310 -0.138 0.000 0.449 92 V N 1.944 121.613 119.914 -0.409 0.000 2.392 92 V HA -0.543 3.184 4.120 -0.655 0.000 0.249 92 V C 1.375 177.240 176.094 -0.382 0.000 1.059 92 V CA 4.251 66.229 62.300 -0.536 0.000 1.051 92 V CB -0.760 30.639 31.823 -0.708 0.000 0.658 92 V HN 0.650 8.477 8.190 -0.423 0.109 0.455 93 N N -0.308 118.248 118.700 -0.239 0.000 2.084 93 N HA -0.411 4.222 4.740 -0.177 0.000 0.190 93 N C 1.553 176.971 175.510 -0.153 0.000 1.030 93 N CA 4.370 57.322 53.050 -0.165 0.000 0.849 93 N CB 0.169 38.600 38.487 -0.094 0.000 1.012 93 N HN -0.080 8.065 8.380 -0.209 0.109 0.423 94 c N 0.845 119.362 118.600 -0.138 0.000 2.446 94 c HA -0.161 4.372 4.570 -0.062 0.000 0.277 94 c C 1.783 175.774 174.090 -0.164 0.000 1.275 94 c CA 2.327 58.595 56.329 -0.102 0.000 1.727 94 c CB -2.226 40.250 42.510 -0.056 0.000 2.010 94 c HN -0.315 7.832 8.230 -0.139 0.000 0.486 95 A N 0.906 123.571 122.820 -0.259 0.000 1.865 95 A HA -0.391 3.719 4.320 -0.351 0.000 0.217 95 A C 1.719 179.135 177.584 -0.279 0.000 1.191 95 A CA 3.648 55.474 52.037 -0.352 0.000 0.623 95 A CB -0.826 17.854 19.000 -0.534 0.000 0.826 95 A HN 0.978 8.845 8.150 -0.272 0.120 0.444 96 K N -3.966 116.253 120.400 -0.302 0.000 2.281 96 K HA -0.385 3.921 4.320 -0.024 0.000 0.203 96 K C 1.477 178.085 176.600 0.014 0.000 1.046 96 K CA 3.236 59.423 56.287 -0.166 0.000 0.938 96 K CB -0.168 32.094 32.500 -0.396 0.000 0.737 96 K HN 0.443 8.346 8.250 -0.375 0.122 0.458 97 K N -0.874 119.496 120.400 -0.050 0.000 2.141 97 K HA -0.153 4.190 4.320 0.039 0.000 0.202 97 K C 2.962 179.560 176.600 -0.004 0.000 1.045 97 K CA 2.450 58.737 56.287 0.001 0.000 0.971 97 K CB 0.136 32.635 32.500 -0.003 0.000 0.795 97 K HN -0.788 7.218 8.250 -0.111 0.177 0.459 98 I N 1.329 121.853 120.570 -0.077 0.000 2.208 98 I HA -0.388 3.771 4.170 -0.019 0.000 0.245 98 I C 1.345 177.387 176.117 -0.125 0.000 1.097 98 I CA 3.927 65.138 61.300 -0.149 0.000 1.363 98 I CB 0.495 38.224 38.000 -0.452 0.000 1.051 98 I HN 0.777 8.798 8.210 -0.113 0.122 0.413 99 V N 1.119 120.951 119.914 -0.136 0.000 3.016 99 V HA -0.185 3.855 4.120 -0.133 0.000 0.344 99 V C -2.277 173.821 176.094 0.007 0.000 1.457 99 V CA 0.155 62.394 62.300 -0.102 0.000 1.568 99 V CB -2.602 29.141 31.823 -0.134 0.000 1.224 99 V HN 0.567 8.546 8.190 -0.156 0.117 0.450 100 S N 1.043 116.766 115.700 0.038 0.000 3.051 100 S HA 0.112 4.612 4.470 0.051 0.000 0.250 100 S C -0.387 174.265 174.600 0.086 0.000 0.906 100 S CA 0.328 58.564 58.200 0.059 0.000 1.234 100 S CB 1.242 64.477 63.200 0.059 0.000 1.175 100 S HN 0.567 8.764 8.310 0.036 0.134 0.635 101 D N 1.445 121.917 120.400 0.120 0.000 2.202 101 D HA -0.017 4.707 4.640 0.139 0.000 0.214 101 D C 1.287 177.666 176.300 0.132 0.000 0.967 101 D CA 0.916 55.010 54.000 0.157 0.000 0.871 101 D CB 0.439 41.397 40.800 0.263 0.000 1.020 101 D HN -0.304 8.136 8.370 0.118 0.000 0.474 102 G N -1.254 107.630 108.800 0.140 0.000 3.617 102 G HA2 -0.198 3.825 3.960 0.106 0.000 0.217 102 G HA3 -0.198 3.820 3.960 0.098 0.000 0.217 102 G C -0.071 174.912 174.900 0.138 0.000 0.967 102 G CA 0.061 45.231 45.100 0.117 0.000 0.878 102 G HN -0.023 8.363 8.290 0.160 0.000 0.439 103 N N 2.716 121.525 118.700 0.182 0.000 2.395 103 N HA 0.040 4.884 4.740 0.174 0.000 0.175 103 N C 0.772 176.420 175.510 0.230 0.000 1.029 103 N CA 1.111 54.285 53.050 0.208 0.000 0.897 103 N CB 0.966 39.599 38.487 0.244 0.000 0.991 103 N HN 0.086 9.059 8.380 0.211 -0.466 0.441 104 G N 0.383 109.302 108.800 0.198 0.000 2.629 104 G HA2 -0.471 3.556 3.960 0.112 0.000 0.313 104 G HA3 -0.471 3.494 3.960 0.009 0.000 0.313 104 G C -0.255 174.698 174.900 0.087 0.000 1.217 104 G CA 1.128 46.282 45.100 0.089 0.000 0.994 104 G HN 0.034 8.900 8.290 0.203 -0.454 0.549 105 M N 2.496 122.045 119.600 -0.085 0.000 2.431 105 M HA 0.087 4.675 4.480 0.179 0.000 0.237 105 M C 0.757 177.287 176.300 0.383 0.000 1.130 105 M CA -0.004 55.212 55.300 -0.141 0.000 1.002 105 M CB 0.509 32.361 32.600 -1.246 0.000 1.524 105 M HN -0.263 8.003 8.290 -0.040 0.000 0.482 106 N N 0.930 119.893 118.700 0.438 0.000 2.926 106 N HA -0.136 4.986 4.740 0.638 0.000 0.284 106 N C -1.102 174.627 175.510 0.365 0.000 1.303 106 N CA 1.803 55.139 53.050 0.476 0.000 1.062 106 N CB -1.538 37.147 38.487 0.331 0.000 1.389 106 N HN 0.088 8.499 8.380 0.336 0.172 0.538 107 A N -1.485 121.605 122.820 0.451 0.000 1.690 107 A HA 0.234 4.626 4.320 0.118 0.000 0.213 107 A C -1.165 176.539 177.584 0.200 0.000 1.785 107 A CA 0.430 52.595 52.037 0.215 0.000 1.230 107 A CB 1.181 20.236 19.000 0.091 0.000 1.175 107 A HN 0.495 8.911 8.150 0.652 0.125 0.468 108 W N -0.920 120.513 121.300 0.222 0.000 2.476 108 W HA -0.135 4.633 4.660 0.180 0.000 0.338 108 W C 0.609 177.241 176.519 0.188 0.000 1.328 108 W CA 0.613 58.075 57.345 0.196 0.000 1.300 108 W CB 0.150 29.713 29.460 0.173 0.000 1.252 108 W HN -0.279 8.517 8.180 1.026 0.000 0.568 109 V N 7.847 127.907 119.914 0.245 0.000 2.332 109 V HA -0.511 3.687 4.120 0.130 0.000 0.248 109 V C 0.505 176.708 176.094 0.182 0.000 1.055 109 V CA 2.893 65.289 62.300 0.160 0.000 1.038 109 V CB 0.235 32.109 31.823 0.086 0.000 0.651 109 V HN 0.495 8.782 8.190 0.161 0.000 0.450 110 A N -0.501 122.460 122.820 0.235 0.000 1.835 110 A HA -0.248 4.146 4.320 0.123 0.000 0.215 110 A C 1.363 179.070 177.584 0.204 0.000 1.199 110 A CA 3.404 55.564 52.037 0.206 0.000 0.615 110 A CB -1.102 18.056 19.000 0.264 0.000 0.838 110 A HN -0.175 8.442 8.150 0.280 -0.300 0.444 111 W N -0.974 120.379 121.300 0.089 0.000 2.318 111 W HA -0.330 4.290 4.660 -0.066 0.000 0.313 111 W C 1.921 178.464 176.519 0.041 0.000 1.221 111 W CA 3.564 60.917 57.345 0.014 0.000 1.266 111 W CB -0.237 29.224 29.460 0.003 0.000 1.150 111 W HN -0.319 8.138 8.180 0.463 0.000 0.496 112 R N -4.130 116.533 120.500 0.272 0.000 2.159 112 R HA -0.494 3.910 4.340 0.106 0.000 0.252 112 R C 0.535 176.748 176.300 -0.145 0.000 1.144 112 R CA 3.711 59.858 56.100 0.079 0.000 0.961 112 R CB -0.131 30.263 30.300 0.156 0.000 0.877 112 R HN 0.129 8.687 8.270 0.481 0.000 0.444 113 N N -7.678 110.960 118.700 -0.104 0.000 2.360 113 N HA 0.122 4.768 4.740 -0.157 0.000 0.211 113 N C 0.706 176.144 175.510 -0.120 0.000 1.147 113 N CA 0.586 53.563 53.050 -0.122 0.000 0.866 113 N CB 1.950 40.398 38.487 -0.065 0.000 1.206 113 N HN -0.731 7.628 8.380 -0.031 0.002 0.478 114 R N -1.427 119.020 120.500 -0.088 0.000 2.236 114 R HA 0.103 4.439 4.340 -0.007 0.000 0.208 114 R C 1.069 177.329 176.300 -0.066 0.000 1.036 114 R CA 2.801 58.884 56.100 -0.028 0.000 1.001 114 R CB 0.452 30.769 30.300 0.029 0.000 0.896 114 R HN 0.290 8.524 8.270 -0.061 0.000 0.464 115 c N -2.277 116.159 118.600 -0.273 0.000 2.638 115 c HA 0.597 5.039 4.570 -0.214 0.000 0.470 115 c C 0.609 174.319 174.090 -0.634 0.000 1.382 115 c CA -0.100 55.971 56.329 -0.430 0.000 2.604 115 c CB 2.053 44.234 42.510 -0.549 0.000 2.937 115 c HN -0.209 7.787 8.230 -0.321 0.042 0.556 116 K N 3.750 123.482 120.400 -1.113 0.000 2.652 116 K HA -0.241 3.457 4.320 -1.036 0.000 0.239 116 K C -0.057 176.252 176.600 -0.484 0.000 1.235 116 K CA 1.340 56.980 56.287 -1.078 0.000 1.191 116 K CB -1.632 29.995 32.500 -1.454 0.000 1.348 116 K HN 0.559 7.930 8.250 -1.249 0.129 0.239 117 G N 2.409 111.024 108.800 -0.308 0.000 3.290 117 G HA2 -0.091 3.775 3.960 -0.156 0.000 0.220 117 G HA3 -0.091 3.787 3.960 -0.136 0.000 0.220 117 G C -0.465 174.388 174.900 -0.079 0.000 0.940 117 G CA 0.118 45.122 45.100 -0.161 0.000 0.884 117 G HN 0.678 8.713 8.290 -0.303 0.073 0.649 118 T N 1.170 115.696 114.554 -0.046 0.000 2.312 118 T HA 0.294 4.670 4.350 0.042 0.000 0.175 118 T C -1.109 173.661 174.700 0.117 0.000 0.727 118 T CA -0.355 61.783 62.100 0.064 0.000 1.333 118 T CB 1.360 70.323 68.868 0.158 0.000 2.928 118 T HN -0.308 7.765 8.240 -0.101 0.106 0.403 119 D N -0.222 120.338 120.400 0.267 0.000 2.547 119 D HA 0.172 4.905 4.640 0.155 0.000 0.231 119 D C -0.443 176.200 176.300 0.571 0.000 1.099 119 D CA -0.283 53.877 54.000 0.266 0.000 0.901 119 D CB 3.047 43.921 40.800 0.124 0.000 1.478 119 D HN -0.037 8.583 8.370 0.417 0.000 0.471 120 V N -1.230 118.916 119.914 0.387 0.000 3.070 120 V HA 0.368 5.021 4.120 0.888 0.000 0.345 120 V C -0.953 175.357 176.094 0.360 0.000 1.403 120 V CA 0.117 62.725 62.300 0.513 0.000 1.155 120 V CB 0.200 32.172 31.823 0.248 0.000 1.140 120 V HN 0.304 8.620 8.190 0.210 0.000 0.505 121 Q N 2.057 121.914 119.800 0.095 0.000 2.471 121 Q HA 0.114 4.487 4.340 0.054 0.000 0.241 121 Q C 1.000 176.853 176.000 -0.245 0.000 0.886 121 Q CA 1.889 57.672 55.803 -0.032 0.000 0.953 121 Q CB 1.414 30.126 28.738 -0.044 0.000 1.108 121 Q HN -0.727 8.078 8.270 0.029 -0.517 0.575 122 A N 0.615 123.072 122.820 -0.605 0.000 2.186 122 A HA -0.173 3.891 4.320 -0.426 0.000 0.219 122 A C 1.194 178.340 177.584 -0.730 0.000 1.159 122 A CA 3.131 54.711 52.037 -0.763 0.000 0.680 122 A CB -0.816 17.554 19.000 -1.050 0.000 0.787 122 A HN 0.680 9.116 8.150 -0.601 -0.646 0.467 123 W N -7.351 113.978 121.300 0.047 0.000 3.220 123 W HA 0.005 4.699 4.660 0.058 0.000 0.328 123 W C -0.428 176.104 176.519 0.021 0.000 1.205 123 W CA 0.300 57.676 57.345 0.053 0.000 1.773 123 W CB -0.067 29.446 29.460 0.088 0.000 1.086 123 W HN -0.168 7.495 8.180 -0.726 0.081 0.622 124 I N -8.260 112.381 120.570 0.118 0.000 4.706 124 I HA 0.237 4.449 4.170 0.071 0.000 0.321 124 I C -0.375 175.753 176.117 0.017 0.000 1.249 124 I CA -0.863 60.484 61.300 0.078 0.000 1.321 124 I CB 1.790 39.854 38.000 0.107 0.000 1.342 124 I HN -0.318 7.713 8.210 0.018 0.190 0.463 125 R N 2.528 123.017 120.500 -0.019 0.000 2.560 125 R HA -0.400 3.928 4.340 -0.020 0.000 0.296 125 R C 0.617 176.905 176.300 -0.021 0.000 0.873 125 R CA 2.660 58.740 56.100 -0.032 0.000 1.140 125 R CB -0.573 29.685 30.300 -0.069 0.000 0.875 125 R HN 0.569 8.698 8.270 -0.042 0.115 0.419 126 G N 5.322 114.115 108.800 -0.012 0.000 3.642 126 G HA2 -0.361 3.593 3.960 -0.011 0.000 0.205 126 G HA3 -0.361 3.594 3.960 -0.009 0.000 0.205 126 G C 0.199 175.097 174.900 -0.003 0.000 1.526 126 G CA 0.190 45.285 45.100 -0.009 0.000 1.097 126 G HN 0.438 8.723 8.290 -0.009 0.000 0.596 127 c N 5.625 124.224 118.600 -0.002 0.000 3.837 127 c HA -0.056 4.514 4.570 -0.000 0.000 0.585 127 c C 0.647 174.742 174.090 0.009 0.000 1.112 127 c CA -0.219 56.111 56.329 0.001 0.000 1.153 127 c CB -3.352 39.156 42.510 -0.003 0.000 1.405 127 c HN -0.010 8.218 8.230 -0.004 0.000 0.646 128 R N 5.191 125.696 120.500 0.008 0.000 4.874 128 R HA -0.176 4.173 4.340 0.016 0.000 0.173 128 R C -1.525 174.783 176.300 0.013 0.000 2.034 128 R CA 0.927 57.034 56.100 0.012 0.000 1.630 128 R CB -1.615 28.690 30.300 0.007 0.000 1.372 128 R HN 0.879 9.061 8.270 0.004 0.090 0.843 129 L N 0.000 121.233 121.223 0.017 0.000 2.949 129 L HA 0.000 4.350 4.340 0.016 0.000 0.249 129 L CA 0.000 54.850 54.840 0.017 0.000 0.813 129 L CB 0.000 42.066 42.059 0.012 0.000 0.961 129 L HN 0.000 8.159 8.230 0.019 0.082 0.502