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 2axw_1_B DATA FIRST_RESID 1 DATA SEQUENCE AELHLESRGG SGTQLRDGAK VATGRIIcRE AHTGFHVWMN ERQVDGRAER DATA SEQUENCE YVVQSKDGRH ELRVRTGGDG WSPVKGEGGK GVSRPGQEEQ VFFDVMADGN DATA SEQUENCE QDIAPGEYRF SVGGAcVVPQ EKLAAALEHH HHHH 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 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 E N 3.136 123.331 120.200 -0.009 0.000 2.321 2 E HA 0.243 4.539 4.350 -0.089 0.000 0.278 2 E C -2.258 174.290 176.600 -0.087 0.000 0.902 2 E CA -0.702 55.666 56.400 -0.053 0.000 0.758 2 E CB 3.378 33.086 29.700 0.014 0.000 1.213 2 E HN 0.292 8.660 8.360 0.014 0.000 0.426 3 L N 3.653 124.739 121.223 -0.228 0.000 2.334 3 L HA 0.767 5.255 4.340 -0.056 -0.180 0.276 3 L C -0.190 176.358 176.870 -0.536 0.000 1.014 3 L CA -1.338 53.377 54.840 -0.208 0.000 0.815 3 L CB 2.446 44.412 42.059 -0.154 0.000 1.268 3 L HN 0.274 8.339 8.230 -0.275 0.000 0.428 4 H N 1.252 120.325 119.070 0.005 0.000 2.851 4 H HA 0.310 4.855 4.556 -0.019 0.000 0.372 4 H C -2.128 173.178 175.328 -0.036 0.000 1.158 4 H CA -0.848 55.188 56.048 -0.020 0.000 1.159 4 H CB 3.849 33.592 29.762 -0.032 0.000 1.757 4 H HN 0.344 8.649 8.280 0.042 0.000 0.546 5 L N 1.260 122.521 121.223 0.064 0.000 2.409 5 L HA 0.508 4.965 4.340 -0.046 -0.145 0.262 5 L C -1.748 175.131 176.870 0.015 0.000 0.992 5 L CA -0.875 53.970 54.840 0.009 0.000 0.817 5 L CB 3.985 46.066 42.059 0.037 0.000 1.350 5 L HN 0.262 8.536 8.230 0.073 0.000 0.411 6 E N 4.561 124.760 120.200 -0.002 0.000 2.275 6 E HA 0.318 4.671 4.350 0.005 0.000 0.270 6 E C -1.621 174.985 176.600 0.009 0.000 0.882 6 E CA -1.394 55.008 56.400 0.004 0.000 0.758 6 E CB 2.970 32.672 29.700 0.002 0.000 1.195 6 E HN 0.541 8.887 8.360 -0.023 0.000 0.419 7 S N 4.696 120.406 115.700 0.016 0.000 2.573 7 S HA -0.040 4.604 4.470 0.060 -0.138 0.277 7 S C -0.178 174.431 174.600 0.015 0.000 1.346 7 S CA 1.291 59.511 58.200 0.033 0.000 1.034 7 S CB 0.500 63.718 63.200 0.031 0.000 0.879 7 S HN 0.411 8.726 8.310 0.008 0.000 0.528 8 R N 1.853 122.364 120.500 0.018 0.000 2.686 8 R HA 0.273 4.610 4.340 -0.006 0.000 0.286 8 R C -0.206 176.096 176.300 0.003 0.000 0.969 8 R CA -1.565 54.535 56.100 0.000 0.000 0.898 8 R CB 2.497 32.791 30.300 -0.010 0.000 1.183 8 R HN 0.116 8.313 8.270 0.032 0.092 0.456 9 G N 0.599 109.396 108.800 -0.004 0.000 2.552 9 G HA2 0.410 4.370 3.960 0.000 0.000 0.318 9 G HA3 0.410 4.367 3.960 -0.004 0.000 0.318 9 G C -1.045 173.849 174.900 -0.010 0.000 1.240 9 G CA -1.116 43.982 45.100 -0.004 0.000 1.002 9 G HN 0.067 8.352 8.290 -0.008 0.000 0.493 10 G N -3.270 105.524 108.800 -0.010 0.000 2.682 10 G HA2 0.216 4.168 3.960 -0.014 0.000 0.303 10 G HA3 0.216 4.167 3.960 -0.016 0.000 0.303 10 G C -1.071 173.822 174.900 -0.012 0.000 1.341 10 G CA -0.086 45.006 45.100 -0.013 0.000 0.784 10 G HN -0.410 7.875 8.290 -0.008 0.000 0.497 11 S N -0.574 115.118 115.700 -0.013 0.000 2.583 11 S HA 0.252 4.717 4.470 -0.009 0.000 0.239 11 S C 0.214 174.807 174.600 -0.011 0.000 0.966 11 S CA 0.017 58.211 58.200 -0.010 0.000 0.973 11 S CB 0.155 63.349 63.200 -0.010 0.000 0.794 11 S HN 0.407 8.709 8.310 -0.014 0.000 0.463 12 G N 0.919 109.711 108.800 -0.013 0.000 2.368 12 G HA2 -0.127 3.826 3.960 -0.011 0.000 0.269 12 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.269 12 G C -0.774 174.114 174.900 -0.020 0.000 1.291 12 G CA 0.255 45.347 45.100 -0.014 0.000 0.903 12 G HN -0.645 7.581 8.290 -0.015 0.056 0.483 13 T N -1.638 112.903 114.554 -0.021 0.000 3.067 13 T HA -0.064 4.266 4.350 -0.033 0.000 0.261 13 T C -0.096 174.582 174.700 -0.037 0.000 1.110 13 T CA 1.101 63.183 62.100 -0.030 0.000 1.113 13 T CB 0.957 69.808 68.868 -0.028 0.000 0.917 13 T HN -0.146 8.083 8.240 -0.017 0.000 0.499 14 Q N 2.395 122.178 119.800 -0.029 0.000 2.307 14 Q HA 0.246 4.742 4.340 -0.033 -0.175 0.259 14 Q C -0.509 175.470 176.000 -0.034 0.000 0.998 14 Q CA -0.404 55.382 55.803 -0.030 0.000 0.923 14 Q CB 0.637 29.363 28.738 -0.021 0.000 1.196 14 Q HN -0.404 7.852 8.270 -0.024 0.000 0.416 15 L N 9.153 130.350 121.223 -0.043 0.000 2.264 15 L HA 0.309 4.625 4.340 -0.040 0.000 0.287 15 L C -1.033 175.816 176.870 -0.036 0.000 1.039 15 L CA -1.211 53.602 54.840 -0.045 0.000 0.829 15 L CB 0.306 42.325 42.059 -0.066 0.000 1.211 15 L HN 0.609 8.810 8.230 -0.048 0.000 0.427 16 R N 2.874 123.358 120.500 -0.027 0.000 2.641 16 R HA -0.077 4.384 4.340 -0.020 -0.133 0.269 16 R C -0.064 176.223 176.300 -0.021 0.000 1.074 16 R CA -0.050 56.037 56.100 -0.021 0.000 1.133 16 R CB 0.866 31.157 30.300 -0.016 0.000 1.029 16 R HN 0.500 8.754 8.270 -0.025 0.000 0.488 17 D N 0.771 121.160 120.400 -0.017 0.000 2.583 17 D HA -0.582 4.171 4.640 -0.018 -0.124 0.232 17 D C 1.419 177.712 176.300 -0.012 0.000 1.128 17 D CA 2.456 56.447 54.000 -0.015 0.000 0.859 17 D CB 0.325 41.120 40.800 -0.009 0.000 1.169 17 D HN -0.390 8.275 8.370 -0.015 -0.304 0.481 18 G N 5.921 114.713 108.800 -0.013 0.000 2.199 18 G HA2 -0.457 3.500 3.960 -0.005 0.000 0.254 18 G HA3 -0.457 3.502 3.960 -0.003 0.000 0.254 18 G C -0.568 174.324 174.900 -0.013 0.000 0.982 18 G CA -0.205 44.891 45.100 -0.008 0.000 0.632 18 G HN 0.423 8.703 8.290 -0.016 0.000 0.529 19 A N 1.352 124.160 122.820 -0.020 0.000 2.511 19 A HA -0.038 4.271 4.320 -0.019 0.000 0.242 19 A C -0.694 176.874 177.584 -0.026 0.000 1.069 19 A CA 0.398 52.422 52.037 -0.023 0.000 0.763 19 A CB 0.694 19.677 19.000 -0.028 0.000 1.001 19 A HN -0.380 7.698 8.150 -0.022 0.059 0.498 20 K N 2.474 122.861 120.400 -0.023 0.000 2.368 20 K HA -0.062 4.367 4.320 -0.026 -0.124 0.282 20 K C -0.020 176.568 176.600 -0.021 0.000 1.035 20 K CA 0.845 57.118 56.287 -0.023 0.000 0.973 20 K CB -0.150 32.336 32.500 -0.023 0.000 0.957 20 K HN 0.353 8.591 8.250 -0.021 0.000 0.474 21 V N -3.237 116.665 119.914 -0.019 0.000 3.085 21 V HA 0.250 4.376 4.120 0.010 0.000 0.245 21 V C -0.718 175.411 176.094 0.060 0.000 1.114 21 V CA -0.394 61.913 62.300 0.011 0.000 1.108 21 V CB 1.401 33.225 31.823 0.002 0.000 0.798 21 V HN 0.341 8.513 8.190 -0.031 0.000 0.471 22 A N -2.008 120.836 122.820 0.041 0.000 2.612 22 A HA 0.555 5.027 4.320 0.038 -0.129 0.293 22 A C -2.201 175.362 177.584 -0.035 0.000 1.075 22 A CA -0.323 51.743 52.037 0.050 0.000 0.680 22 A CB 3.267 22.374 19.000 0.178 0.000 1.279 22 A HN -0.570 7.585 8.150 0.008 0.000 0.411 23 T N 1.829 116.334 114.554 -0.082 0.000 2.861 23 T HA 0.770 5.119 4.350 -0.249 -0.148 0.287 23 T C -0.761 173.760 174.700 -0.298 0.000 1.003 23 T CA -0.878 61.111 62.100 -0.185 0.000 0.977 23 T CB 2.987 71.793 68.868 -0.103 0.000 0.996 23 T HN 0.134 8.341 8.240 -0.055 0.000 0.448 24 G N 2.102 110.441 108.800 -0.769 0.000 2.714 24 G HA2 0.909 4.734 3.960 -0.390 0.000 0.292 24 G HA3 0.909 4.076 3.960 -1.331 -0.006 0.292 24 G C -2.918 171.551 174.900 -0.718 0.000 1.308 24 G CA -1.509 43.061 45.100 -0.882 0.000 0.964 24 G HN 0.750 8.382 8.290 -1.095 0.000 0.484 25 R N -1.474 118.840 120.500 -0.310 0.000 2.771 25 R HA 0.799 5.159 4.340 -0.183 -0.130 0.274 25 R C -2.616 173.736 176.300 0.087 0.000 0.987 25 R CA -1.718 54.252 56.100 -0.217 0.000 0.908 25 R CB 4.373 34.252 30.300 -0.701 0.000 1.213 25 R HN 0.332 8.512 8.270 -0.150 0.000 0.468 26 I N 2.324 122.955 120.570 0.101 0.000 2.433 26 I HA 0.824 5.257 4.170 0.118 -0.192 0.292 26 I C -2.627 173.533 176.117 0.072 0.000 1.001 26 I CA -2.345 59.031 61.300 0.126 0.000 1.119 26 I CB 3.402 41.525 38.000 0.204 0.000 1.289 26 I HN -0.013 8.218 8.210 0.036 0.000 0.438 27 I N 8.233 128.861 120.570 0.096 0.000 2.406 27 I HA 0.539 4.939 4.170 0.097 -0.172 0.290 27 I C -1.472 174.689 176.117 0.074 0.000 0.999 27 I CA -1.626 59.729 61.300 0.091 0.000 1.124 27 I CB 2.621 40.669 38.000 0.080 0.000 1.289 27 I HN 0.148 8.412 8.210 0.090 0.000 0.441 28 c N 7.418 126.042 118.600 0.039 0.000 2.455 28 c HA 0.490 4.997 4.570 -0.106 0.000 0.321 28 c C 0.131 174.195 174.090 -0.043 0.000 1.102 28 c CA -0.505 55.729 56.329 -0.159 0.000 1.413 28 c CB -0.596 41.446 42.510 -0.780 0.000 1.952 28 c HN 0.611 8.900 8.230 0.097 0.000 0.428 29 R N 4.212 124.727 120.500 0.025 0.000 2.100 29 R HA -0.084 4.318 4.340 0.103 0.000 0.220 29 R C -0.385 175.977 176.300 0.104 0.000 1.091 29 R CA 1.495 57.641 56.100 0.077 0.000 0.986 29 R CB 0.281 30.614 30.300 0.055 0.000 0.888 29 R HN 0.297 8.575 8.270 0.014 0.000 0.444 30 E N -0.156 120.094 120.200 0.084 0.000 2.398 30 E HA -0.066 4.330 4.350 0.076 0.000 0.263 30 E C -0.364 176.349 176.600 0.189 0.000 1.046 30 E CA -0.367 56.091 56.400 0.096 0.000 0.908 30 E CB 0.845 30.581 29.700 0.059 0.000 0.963 30 E HN -0.360 8.031 8.360 0.052 0.000 0.431 31 A N 4.935 127.816 122.820 0.103 0.000 2.580 31 A HA -0.205 4.109 4.320 -0.011 0.000 0.244 31 A C -1.197 176.423 177.584 0.061 0.000 1.045 31 A CA 1.357 53.415 52.037 0.036 0.000 0.761 31 A CB -0.174 18.820 19.000 -0.010 0.000 0.962 31 A HN 0.370 8.559 8.150 0.066 0.000 0.512 32 H N -0.564 118.453 119.070 -0.089 0.000 3.017 32 H HA 0.285 4.834 4.556 -0.107 -0.057 0.346 32 H C -0.487 174.743 175.328 -0.163 0.000 1.286 32 H CA -1.216 54.749 56.048 -0.138 0.000 1.120 32 H CB 2.096 31.728 29.762 -0.216 0.000 1.860 32 H HN -0.415 7.581 8.280 -0.473 0.000 0.542 33 T N -4.243 110.227 114.554 -0.140 0.000 3.001 33 T HA 0.216 4.441 4.350 -0.208 0.000 0.251 33 T C 0.167 174.786 174.700 -0.134 0.000 1.040 33 T CA -0.097 61.909 62.100 -0.156 0.000 0.985 33 T CB 1.612 70.430 68.868 -0.084 0.000 1.011 33 T HN 0.379 8.589 8.240 -0.050 0.000 0.509 34 G N 0.648 109.355 108.800 -0.155 0.000 2.427 34 G HA2 0.404 4.424 3.960 -0.248 0.000 0.306 34 G HA3 0.404 4.364 3.960 -0.059 -0.035 0.306 34 G C -3.418 171.247 174.900 -0.392 0.000 1.280 34 G CA 0.879 45.851 45.100 -0.213 0.000 0.837 34 G HN -0.917 7.301 8.290 -0.121 0.000 0.482 35 F N -2.649 117.378 119.950 0.128 0.000 2.599 35 F HA 0.804 5.594 4.527 0.206 -0.139 0.311 35 F C -1.703 174.340 175.800 0.404 0.000 1.076 35 F CA -1.448 56.682 58.000 0.217 0.000 0.937 35 F CB 5.186 44.307 39.000 0.202 0.000 1.282 35 F HN 0.149 8.606 8.300 0.263 0.000 0.460 36 H N 1.761 121.155 119.070 0.541 0.000 2.877 36 H HA 0.725 5.802 4.556 0.567 -0.180 0.347 36 H C -1.967 173.605 175.328 0.407 0.000 1.042 36 H CA -1.748 54.611 56.048 0.518 0.000 1.276 36 H CB 3.923 33.942 29.762 0.428 0.000 1.681 36 H HN 0.318 8.987 8.280 0.648 0.000 0.521 37 V N 1.233 121.289 119.914 0.237 0.000 2.876 37 V HA 0.854 4.788 4.120 -0.565 -0.153 0.312 37 V C -2.826 173.202 176.094 -0.109 0.000 1.085 37 V CA -3.241 58.836 62.300 -0.372 0.000 0.945 37 V CB 3.052 34.235 31.823 -1.065 0.000 1.017 37 V HN 0.277 8.711 8.190 0.406 0.000 0.428 38 W N -1.290 119.776 121.300 -0.390 0.000 2.923 38 W HA 0.467 5.058 4.660 -0.116 0.000 0.373 38 W C -3.166 173.155 176.519 -0.330 0.000 1.205 38 W CA -1.415 55.795 57.345 -0.225 0.000 1.180 38 W CB 1.783 31.166 29.460 -0.129 0.000 1.477 38 W HN 0.242 7.914 8.180 -0.846 0.000 0.581 39 M N -1.058 118.370 119.600 -0.286 0.000 2.456 39 M HA 0.385 4.740 4.480 -0.440 -0.139 0.324 39 M C -0.080 176.142 176.300 -0.130 0.000 1.124 39 M CA -0.809 54.156 55.300 -0.559 0.000 0.959 39 M CB 3.457 35.312 32.600 -1.242 0.000 1.692 39 M HN -0.201 7.988 8.290 -0.168 0.000 0.444 40 N N 4.615 123.287 118.700 -0.046 0.000 3.331 40 N HA 0.051 4.900 4.740 0.182 0.000 0.303 40 N C -1.489 174.048 175.510 0.044 0.000 1.326 40 N CA -0.355 52.748 53.050 0.087 0.000 1.207 40 N CB -1.179 37.363 38.487 0.091 0.000 1.477 40 N HN 0.193 8.507 8.380 -0.110 0.000 0.541 41 E N -1.814 118.415 120.200 0.048 0.000 2.446 41 E HA 0.322 4.729 4.350 0.094 0.000 0.276 41 E C -1.178 175.573 176.600 0.252 0.000 0.969 41 E CA -1.823 54.636 56.400 0.099 0.000 0.800 41 E CB 2.675 32.376 29.700 0.003 0.000 1.341 41 E HN -0.785 7.565 8.360 0.069 0.051 0.460 42 R N 1.269 121.894 120.500 0.208 0.000 2.522 42 R HA -0.076 4.357 4.340 0.154 0.000 0.284 42 R C -0.812 175.624 176.300 0.227 0.000 1.032 42 R CA -0.258 55.950 56.100 0.181 0.000 1.049 42 R CB 0.442 30.811 30.300 0.116 0.000 0.956 42 R HN 0.335 8.705 8.270 0.166 0.000 0.422 43 Q N 3.292 123.163 119.800 0.119 0.000 2.299 43 Q HA 0.393 4.797 4.340 -0.200 -0.184 0.246 43 Q C -0.314 175.651 176.000 -0.057 0.000 0.935 43 Q CA 0.209 55.975 55.803 -0.063 0.000 0.887 43 Q CB 1.388 30.078 28.738 -0.079 0.000 1.223 43 Q HN 0.237 8.571 8.270 0.106 0.000 0.439 44 V N 5.204 125.049 119.914 -0.115 0.000 2.398 44 V HA 0.076 4.176 4.120 -0.034 0.000 0.286 44 V C -0.414 175.637 176.094 -0.072 0.000 1.026 44 V CA -0.624 61.636 62.300 -0.066 0.000 0.868 44 V CB 0.932 32.722 31.823 -0.055 0.000 0.982 44 V HN 0.307 8.378 8.190 -0.199 0.000 0.443 45 D N 7.639 128.013 120.400 -0.043 0.000 2.945 45 D HA -0.282 4.343 4.640 -0.026 0.000 0.225 45 D C 0.091 176.366 176.300 -0.042 0.000 1.158 45 D CA 0.980 54.959 54.000 -0.036 0.000 0.805 45 D CB -0.445 40.336 40.800 -0.032 0.000 1.098 45 D HN 0.896 9.248 8.370 -0.031 0.000 0.426 46 G N -4.556 104.215 108.800 -0.048 0.000 2.179 46 G HA2 -0.408 3.524 3.960 -0.045 0.000 0.257 46 G HA3 -0.408 3.530 3.960 -0.035 0.000 0.257 46 G C -0.267 174.597 174.900 -0.061 0.000 1.010 46 G CA 0.594 45.666 45.100 -0.047 0.000 0.736 46 G HN 0.298 8.534 8.290 -0.048 0.025 0.513 47 R N 0.169 120.615 120.500 -0.090 0.000 2.393 47 R HA 0.347 4.645 4.340 -0.070 0.000 0.310 47 R C -0.106 176.101 176.300 -0.155 0.000 0.968 47 R CA -1.882 54.159 56.100 -0.098 0.000 0.867 47 R CB 0.865 31.110 30.300 -0.092 0.000 1.124 47 R HN -0.637 7.546 8.270 -0.104 0.025 0.450 48 A N 5.464 128.220 122.820 -0.106 0.000 1.940 48 A HA -0.271 3.989 4.320 -0.100 0.000 0.219 48 A C 1.156 178.629 177.584 -0.184 0.000 1.176 48 A CA 3.106 55.085 52.037 -0.097 0.000 0.631 48 A CB -0.168 18.828 19.000 -0.007 0.000 0.814 48 A HN 0.727 8.837 8.150 -0.068 0.000 0.446 49 E N -4.891 115.211 120.200 -0.164 0.000 2.474 49 E HA -0.048 4.307 4.350 0.008 0.000 0.195 49 E C -0.774 175.666 176.600 -0.267 0.000 1.039 49 E CA 0.174 56.509 56.400 -0.107 0.000 0.881 49 E CB 0.004 29.711 29.700 0.011 0.000 0.970 49 E HN 0.254 8.506 8.360 -0.129 0.030 0.486 50 R N -0.831 119.388 120.500 -0.470 0.000 2.338 50 R HA 0.526 4.893 4.340 -0.174 -0.131 0.317 50 R C -1.022 174.952 176.300 -0.544 0.000 0.968 50 R CA -0.855 55.042 56.100 -0.338 0.000 0.849 50 R CB 2.285 32.479 30.300 -0.178 0.000 1.128 50 R HN -0.832 7.149 8.270 -0.482 0.000 0.448 51 Y N 1.522 121.807 120.300 -0.025 0.000 2.609 51 Y HA 0.884 5.625 4.550 0.001 -0.191 0.342 51 Y C -1.499 174.391 175.900 -0.017 0.000 1.058 51 Y CA -1.566 56.524 58.100 -0.017 0.000 1.055 51 Y CB 4.493 42.934 38.460 -0.032 0.000 1.292 51 Y HN 0.847 9.158 8.280 0.051 0.000 0.476 52 V N 0.632 120.662 119.914 0.193 0.000 2.709 52 V HA 0.719 5.068 4.120 0.103 -0.167 0.308 52 V C -2.414 173.765 176.094 0.141 0.000 1.062 52 V CA -2.592 59.783 62.300 0.125 0.000 0.901 52 V CB 3.791 35.669 31.823 0.091 0.000 1.003 52 V HN 0.036 8.363 8.190 0.229 0.000 0.425 53 V N 1.399 121.400 119.914 0.146 0.000 3.126 53 V HA 0.598 4.818 4.120 0.168 0.000 0.314 53 V C -1.929 174.305 176.094 0.233 0.000 1.138 53 V CA -3.496 58.917 62.300 0.189 0.000 1.034 53 V CB 3.242 35.209 31.823 0.241 0.000 1.075 53 V HN 0.577 8.848 8.190 0.135 0.000 0.442 54 Q N -0.525 119.408 119.800 0.223 0.000 2.309 54 Q HA 0.533 5.108 4.340 0.185 -0.124 0.264 54 Q C -0.223 175.849 176.000 0.120 0.000 1.008 54 Q CA -1.929 53.977 55.803 0.172 0.000 0.853 54 Q CB 3.059 31.848 28.738 0.085 0.000 1.314 54 Q HN 0.322 8.716 8.270 0.206 0.000 0.448 55 S N 2.317 117.993 115.700 -0.040 0.000 2.603 55 S HA 0.264 4.462 4.470 -0.769 -0.188 0.268 55 S C 0.308 174.778 174.600 -0.216 0.000 1.317 55 S CA -0.565 57.364 58.200 -0.451 0.000 1.012 55 S CB 1.377 64.261 63.200 -0.526 0.000 0.926 55 S HN 0.013 8.357 8.310 0.056 0.000 0.539 56 K N 2.663 122.923 120.400 -0.233 0.000 2.009 56 K HA -0.239 4.021 4.320 -0.099 0.000 0.210 56 K C -0.323 176.217 176.600 -0.100 0.000 1.049 56 K CA 2.419 58.629 56.287 -0.130 0.000 0.929 56 K CB 0.336 32.766 32.500 -0.117 0.000 0.714 56 K HN 0.319 8.381 8.250 -0.312 0.000 0.440 57 D N -5.516 114.823 120.400 -0.103 0.000 2.523 57 D HA 0.117 4.710 4.640 -0.078 0.000 0.236 57 D C -0.283 175.965 176.300 -0.088 0.000 1.094 57 D CA -0.393 53.560 54.000 -0.077 0.000 0.942 57 D CB 3.043 43.814 40.800 -0.049 0.000 1.447 57 D HN -0.677 7.620 8.370 -0.121 0.000 0.479 58 G N -1.096 107.623 108.800 -0.134 0.000 2.176 58 G HA2 -0.390 3.439 3.960 -0.219 0.000 0.253 58 G HA3 -0.390 3.423 3.960 -0.246 0.000 0.253 58 G C -0.690 173.833 174.900 -0.628 0.000 0.979 58 G CA 0.359 45.281 45.100 -0.297 0.000 0.641 58 G HN 0.299 8.520 8.290 -0.115 0.000 0.530 59 R N -2.710 117.584 120.500 -0.343 0.000 3.205 59 R HA -0.518 3.742 4.340 -0.133 0.000 0.249 59 R C -1.519 174.616 176.300 -0.276 0.000 0.937 59 R CA 1.052 57.008 56.100 -0.240 0.000 0.641 59 R CB -2.405 27.792 30.300 -0.171 0.000 1.114 59 R HN 0.105 8.182 8.270 -0.223 0.060 0.451 60 H N -1.128 117.973 119.070 0.051 0.000 2.529 60 H HA 0.264 4.889 4.556 0.115 0.000 0.348 60 H C -0.939 174.509 175.328 0.200 0.000 1.152 60 H CA -1.115 55.014 56.048 0.135 0.000 1.202 60 H CB 3.046 32.931 29.762 0.205 0.000 1.562 60 H HN -0.433 7.821 8.280 -0.043 0.000 0.515 61 E N 1.652 122.045 120.200 0.323 0.000 2.221 61 E HA 0.664 5.344 4.350 0.271 -0.168 0.268 61 E C -2.052 174.671 176.600 0.205 0.000 0.933 61 E CA -1.736 54.813 56.400 0.247 0.000 0.809 61 E CB 2.574 32.360 29.700 0.144 0.000 1.190 61 E HN 0.252 8.789 8.360 0.295 0.000 0.406 62 L N 1.408 122.717 121.223 0.143 0.000 2.406 62 L HA 0.475 4.896 4.340 -0.060 -0.117 0.272 62 L C -2.049 174.826 176.870 0.009 0.000 0.980 62 L CA -1.090 53.739 54.840 -0.018 0.000 0.831 62 L CB 3.624 45.563 42.059 -0.200 0.000 1.253 62 L HN 0.244 8.585 8.230 0.186 0.000 0.406 63 R N 6.356 126.848 120.500 -0.014 0.000 2.265 63 R HA 0.608 5.120 4.340 0.024 -0.157 0.319 63 R C -1.008 175.275 176.300 -0.030 0.000 1.006 63 R CA -1.043 55.057 56.100 -0.001 0.000 0.880 63 R CB 1.150 31.451 30.300 0.002 0.000 1.077 63 R HN 0.422 9.017 8.270 -0.028 -0.342 0.454 64 V N -0.707 119.197 119.914 -0.018 0.000 3.102 64 V HA 1.171 5.428 4.120 -0.059 -0.172 0.312 64 V C -2.018 174.087 176.094 0.018 0.000 1.135 64 V CA -3.576 58.694 62.300 -0.050 0.000 1.022 64 V CB 4.485 36.208 31.823 -0.168 0.000 1.056 64 V HN 0.488 8.690 8.190 0.020 0.000 0.436 65 R N -3.044 117.458 120.500 0.004 0.000 2.795 65 R HA 0.995 5.578 4.340 0.116 -0.174 0.275 65 R C -0.569 175.751 176.300 0.033 0.000 0.981 65 R CA -2.116 54.013 56.100 0.048 0.000 0.917 65 R CB 3.710 34.016 30.300 0.011 0.000 1.202 65 R HN 0.656 8.909 8.270 -0.027 0.000 0.469 66 T N 0.306 114.902 114.554 0.070 0.000 2.845 66 T HA 0.715 5.221 4.350 -0.028 -0.173 0.288 66 T C -0.144 174.535 174.700 -0.035 0.000 0.980 66 T CA -1.532 60.560 62.100 -0.014 0.000 1.071 66 T CB 1.280 70.113 68.868 -0.058 0.000 0.941 66 T HN -0.189 8.133 8.240 0.137 0.000 0.487 67 G N 1.010 109.762 108.800 -0.080 0.000 2.393 67 G HA2 0.156 4.114 3.960 -0.003 0.000 0.264 67 G HA3 0.156 4.155 3.960 0.066 0.000 0.264 67 G C -2.633 172.296 174.900 0.048 0.000 1.221 67 G CA 0.658 45.753 45.100 -0.007 0.000 0.912 67 G HN 0.211 8.450 8.290 -0.085 0.000 0.483 68 G N -2.530 106.408 108.800 0.229 0.000 2.354 68 G HA2 -0.258 3.825 3.960 0.205 0.000 0.582 68 G HA3 -0.258 3.911 3.960 0.349 0.000 0.582 68 G C -1.824 173.329 174.900 0.421 0.000 1.316 68 G CA -0.785 44.502 45.100 0.312 0.000 0.995 68 G HN -0.191 8.232 8.290 0.222 0.000 0.573 69 D N 0.758 121.334 120.400 0.294 0.000 2.493 69 D HA -0.228 4.506 4.640 0.156 0.000 0.240 69 D C 1.088 177.475 176.300 0.146 0.000 1.142 69 D CA 2.258 56.372 54.000 0.189 0.000 0.872 69 D CB 0.216 41.086 40.800 0.117 0.000 1.173 69 D HN 0.179 8.698 8.370 0.247 0.000 0.467 70 G N 1.110 109.939 108.800 0.049 0.000 2.205 70 G HA2 -0.360 3.564 3.960 -0.060 0.000 0.261 70 G HA3 -0.360 3.477 3.960 -0.206 0.000 0.261 70 G C -1.100 173.695 174.900 -0.175 0.000 0.980 70 G CA 0.447 45.483 45.100 -0.107 0.000 0.632 70 G HN 0.319 8.653 8.290 0.073 0.000 0.533 71 W N -0.406 120.947 121.300 0.089 0.000 2.417 71 W HA 0.295 5.205 4.660 0.108 -0.185 0.317 71 W C -0.377 176.190 176.519 0.080 0.000 1.121 71 W CA -0.918 56.486 57.345 0.098 0.000 1.208 71 W CB 1.394 30.921 29.460 0.112 0.000 1.253 71 W HN -0.713 7.608 8.180 0.331 0.058 0.533 72 S N 3.563 119.452 115.700 0.315 0.000 2.526 72 S HA 0.439 5.014 4.470 0.176 0.000 0.293 72 S C -2.449 172.267 174.600 0.193 0.000 1.092 72 S CA -2.264 56.054 58.200 0.196 0.000 0.980 72 S CB 1.752 65.022 63.200 0.117 0.000 1.048 72 S HN 0.396 8.909 8.310 0.338 0.000 0.483 73 P HA -0.157 4.505 4.420 0.129 -0.164 0.265 73 P C -0.868 176.482 177.300 0.084 0.000 1.193 73 P CA -0.136 63.029 63.100 0.107 0.000 0.765 73 P CB 0.458 32.194 31.700 0.060 0.000 0.823 74 V N 3.728 123.690 119.914 0.081 0.000 2.555 74 V HA -0.139 3.990 4.120 0.015 0.000 0.286 74 V C 0.707 176.804 176.094 0.005 0.000 1.044 74 V CA 0.779 63.095 62.300 0.026 0.000 1.026 74 V CB -0.027 31.794 31.823 -0.004 0.000 0.981 74 V HN -0.016 8.238 8.190 0.107 0.000 0.480 75 K N 7.620 128.014 120.400 -0.010 0.000 2.098 75 K HA 0.154 4.469 4.320 -0.008 0.000 0.257 75 K C -0.183 176.402 176.600 -0.025 0.000 0.999 75 K CA -0.130 56.150 56.287 -0.013 0.000 0.924 75 K CB 0.873 33.367 32.500 -0.010 0.000 1.028 75 K HN 0.270 8.511 8.250 -0.015 0.000 0.466 76 G N -0.233 108.554 108.800 -0.022 0.000 2.619 76 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.686 76 G HA3 -0.211 3.731 3.960 -0.030 0.000 0.686 76 G C -1.219 173.665 174.900 -0.027 0.000 1.256 76 G CA -0.902 44.183 45.100 -0.026 0.000 0.826 76 G HN -0.209 8.070 8.290 -0.018 0.000 0.619 77 E N 0.529 120.714 120.200 -0.025 0.000 2.465 77 E HA -0.246 4.090 4.350 -0.023 0.000 0.260 77 E C 1.481 178.063 176.600 -0.032 0.000 0.980 77 E CA 0.722 57.107 56.400 -0.025 0.000 0.927 77 E CB -0.016 29.671 29.700 -0.021 0.000 0.934 77 E HN 0.072 8.418 8.360 -0.024 0.000 0.459 78 G N 3.990 112.772 108.800 -0.031 0.000 2.168 78 G HA2 -0.288 3.651 3.960 -0.034 0.000 0.263 78 G HA3 -0.288 3.646 3.960 -0.043 0.000 0.263 78 G C -0.716 174.155 174.900 -0.048 0.000 0.977 78 G CA -0.371 44.706 45.100 -0.039 0.000 0.659 78 G HN 0.439 8.713 8.290 -0.027 0.000 0.533 79 G N -0.098 108.679 108.800 -0.038 0.000 2.353 79 G HA2 -0.181 3.753 3.960 -0.043 0.000 0.239 79 G HA3 -0.181 3.766 3.960 -0.022 0.000 0.239 79 G C -1.678 173.221 174.900 -0.003 0.000 1.295 79 G CA -0.097 44.985 45.100 -0.029 0.000 0.884 79 G HN -0.399 7.827 8.290 -0.034 0.044 0.537 80 K N 4.024 124.448 120.400 0.041 0.000 2.426 80 K HA 0.122 4.506 4.320 0.107 0.000 0.254 80 K C 0.152 176.941 176.600 0.314 0.000 0.936 80 K CA -0.966 55.380 56.287 0.099 0.000 0.801 80 K CB 2.507 34.884 32.500 -0.205 0.000 1.139 80 K HN -0.075 8.213 8.250 0.063 0.000 0.424 81 G N 5.127 114.126 108.800 0.332 0.000 2.547 81 G HA2 -0.350 3.818 3.960 0.346 0.000 0.271 81 G HA3 -0.350 4.068 3.960 0.434 -0.198 0.271 81 G C -1.906 173.168 174.900 0.289 0.000 1.209 81 G CA 0.733 46.051 45.100 0.363 0.000 0.959 81 G HN 0.447 8.817 8.290 0.278 0.086 0.563 82 V N -4.154 115.963 119.914 0.337 0.000 2.962 82 V HA 0.969 5.438 4.120 0.310 -0.163 0.313 82 V C -1.801 174.659 176.094 0.610 0.000 1.099 82 V CA -3.250 59.273 62.300 0.373 0.000 0.971 82 V CB 3.368 35.370 31.823 0.299 0.000 1.028 82 V HN 0.047 8.444 8.190 0.344 0.000 0.430 83 S N 0.314 116.338 115.700 0.541 0.000 2.634 83 S HA 0.901 5.926 4.470 0.657 -0.160 0.296 83 S C -1.548 173.210 174.600 0.264 0.000 1.104 83 S CA -1.759 56.720 58.200 0.466 0.000 0.920 83 S CB 3.488 66.786 63.200 0.164 0.000 1.111 83 S HN 0.441 9.001 8.310 0.416 0.000 0.493 84 R N 0.184 120.690 120.500 0.010 0.000 2.515 84 R HA 0.751 4.964 4.340 -0.212 0.000 0.278 84 R C -2.837 173.449 176.300 -0.024 0.000 1.107 84 R CA -2.333 53.600 56.100 -0.277 0.000 0.945 84 R CB 4.441 34.051 30.300 -1.150 0.000 1.219 84 R HN 0.152 8.499 8.270 0.129 0.000 0.434 85 P HA 0.160 4.594 4.420 0.023 0.000 0.277 85 P C -1.074 176.277 177.300 0.086 0.000 1.240 85 P CA -0.767 62.347 63.100 0.024 0.000 0.798 85 P CB 0.741 32.436 31.700 -0.007 0.000 0.979 86 G N -0.647 108.196 108.800 0.072 0.000 2.368 86 G HA2 -0.035 3.956 3.960 0.052 0.000 0.303 86 G HA3 -0.035 4.231 3.960 0.268 -0.145 0.303 86 G C -1.580 173.306 174.900 -0.023 0.000 1.590 86 G CA 0.169 45.339 45.100 0.117 0.000 0.938 86 G HN -0.196 7.983 8.290 -0.001 0.110 0.675 87 Q N -1.894 117.852 119.800 -0.090 0.000 2.282 87 Q HA 0.009 4.021 4.340 -0.811 -0.159 0.206 87 Q C -0.287 175.606 176.000 -0.177 0.000 0.878 87 Q CA -0.235 55.343 55.803 -0.374 0.000 0.944 87 Q CB 0.860 29.438 28.738 -0.267 0.000 1.100 87 Q HN 0.284 8.538 8.270 -0.027 0.000 0.509 88 E N -0.552 119.751 120.200 0.172 0.000 2.392 88 E HA -0.046 4.397 4.350 0.156 0.000 0.256 88 E C -0.055 176.826 176.600 0.469 0.000 1.145 88 E CA -0.320 56.234 56.400 0.256 0.000 0.929 88 E CB 0.447 30.274 29.700 0.212 0.000 0.998 88 E HN -0.711 7.738 8.360 0.228 0.048 0.442 89 E N -0.402 119.982 120.200 0.307 0.000 2.106 89 E HA -0.332 4.373 4.350 0.343 -0.149 0.192 89 E C -0.294 176.464 176.600 0.264 0.000 0.984 89 E CA 2.753 59.322 56.400 0.282 0.000 0.806 89 E CB 0.576 30.369 29.700 0.154 0.000 0.750 89 E HN 0.454 8.943 8.360 0.216 0.000 0.458 90 Q N -4.913 114.984 119.800 0.162 0.000 2.418 90 Q HA 0.849 5.366 4.340 0.002 -0.176 0.282 90 Q C -1.488 174.367 176.000 -0.243 0.000 1.044 90 Q CA -1.910 53.866 55.803 -0.045 0.000 0.813 90 Q CB 4.047 32.706 28.738 -0.132 0.000 1.428 90 Q HN -0.665 7.694 8.270 0.149 0.000 0.402 91 V N -6.312 113.309 119.914 -0.489 0.000 3.007 91 V HA 0.420 4.402 4.120 -0.229 0.000 0.311 91 V C -2.449 173.474 176.094 -0.285 0.000 1.120 91 V CA -2.206 59.859 62.300 -0.391 0.000 0.980 91 V CB 3.477 34.942 31.823 -0.597 0.000 1.033 91 V HN 0.082 7.969 8.190 -0.505 0.000 0.429 92 F N 0.212 120.234 119.950 0.121 0.000 2.399 92 F HA 0.844 5.574 4.527 0.022 -0.189 0.328 92 F C 0.115 176.136 175.800 0.370 0.000 1.084 92 F CA -1.193 56.878 58.000 0.120 0.000 1.053 92 F CB 2.327 41.338 39.000 0.019 0.000 1.209 92 F HN -0.010 8.491 8.300 0.334 0.000 0.502 93 F N -3.049 117.043 119.950 0.237 0.000 2.626 93 F HA 0.629 5.181 4.527 0.041 0.000 0.311 93 F C -2.353 173.418 175.800 -0.049 0.000 1.088 93 F CA -2.034 55.929 58.000 -0.061 0.000 0.949 93 F CB 3.200 41.803 39.000 -0.663 0.000 1.322 93 F HN 0.564 8.682 8.300 -0.304 0.000 0.461 94 D N -0.382 120.043 120.400 0.042 0.000 2.342 94 D HA 0.583 5.302 4.640 -0.088 -0.132 0.243 94 D C -1.062 175.270 176.300 0.053 0.000 1.019 94 D CA -0.926 53.070 54.000 -0.007 0.000 0.864 94 D CB 4.032 44.838 40.800 0.010 0.000 1.315 94 D HN 0.408 8.818 8.370 0.066 0.000 0.468 95 V N 1.534 121.450 119.914 0.003 0.000 2.347 95 V HA 0.396 4.651 4.120 -0.057 -0.169 0.280 95 V C -1.182 174.869 176.094 -0.072 0.000 1.021 95 V CA -0.832 61.432 62.300 -0.060 0.000 0.847 95 V CB 0.389 32.118 31.823 -0.157 0.000 0.990 95 V HN 0.463 8.640 8.190 -0.022 0.000 0.444 96 M N 6.439 126.001 119.600 -0.064 0.000 2.535 96 M HA 0.635 5.260 4.480 -0.045 -0.173 0.314 96 M C -1.483 174.781 176.300 -0.060 0.000 1.153 96 M CA -1.733 53.538 55.300 -0.048 0.000 0.924 96 M CB 5.213 37.801 32.600 -0.020 0.000 1.710 96 M HN 0.501 8.755 8.290 -0.061 0.000 0.451 97 A N 0.809 123.595 122.820 -0.056 0.000 2.546 97 A HA -0.062 4.354 4.320 -0.071 -0.138 0.243 97 A C -1.500 176.061 177.584 -0.038 0.000 1.063 97 A CA 0.324 52.327 52.037 -0.057 0.000 0.757 97 A CB 0.556 19.523 19.000 -0.055 0.000 0.991 97 A HN 0.508 8.627 8.150 -0.052 0.000 0.503 98 D N 5.626 126.005 120.400 -0.035 0.000 2.473 98 D HA 0.173 4.802 4.640 -0.019 0.000 0.226 98 D C 0.079 176.367 176.300 -0.020 0.000 1.089 98 D CA -1.220 52.767 54.000 -0.022 0.000 0.883 98 D CB 0.818 41.606 40.800 -0.019 0.000 1.029 98 D HN -0.249 7.999 8.370 -0.040 0.098 0.517 99 G N 5.095 113.885 108.800 -0.017 0.000 2.721 99 G HA2 -0.363 3.590 3.960 -0.011 0.000 0.686 99 G HA3 -0.363 3.589 3.960 -0.013 0.000 0.686 99 G C -1.169 173.720 174.900 -0.018 0.000 1.236 99 G CA -0.680 44.412 45.100 -0.014 0.000 0.786 99 G HN 0.100 8.739 8.290 -0.015 -0.359 0.616 100 N N 1.339 120.030 118.700 -0.015 0.000 2.454 100 N HA -0.131 4.767 4.740 -0.020 -0.170 0.260 100 N C -0.360 175.139 175.510 -0.018 0.000 1.218 100 N CA 0.499 53.539 53.050 -0.017 0.000 0.904 100 N CB 0.397 38.877 38.487 -0.012 0.000 1.065 100 N HN 0.207 8.580 8.380 -0.011 0.000 0.462 101 Q N 2.275 122.059 119.800 -0.026 0.000 2.418 101 Q HA 0.266 4.595 4.340 -0.018 0.000 0.282 101 Q C -2.033 173.947 176.000 -0.033 0.000 1.044 101 Q CA -0.911 54.875 55.803 -0.028 0.000 0.813 101 Q CB 5.093 33.807 28.738 -0.039 0.000 1.428 101 Q HN 0.160 8.412 8.270 -0.030 0.000 0.402 102 D N 2.408 122.792 120.400 -0.027 0.000 2.414 102 D HA 0.357 5.130 4.640 -0.038 -0.155 0.232 102 D C -0.939 175.333 176.300 -0.048 0.000 1.070 102 D CA -0.237 53.743 54.000 -0.032 0.000 0.839 102 D CB 1.057 41.846 40.800 -0.017 0.000 1.079 102 D HN 0.242 8.601 8.370 -0.018 0.000 0.521 103 I N 4.337 124.862 120.570 -0.075 0.000 2.389 103 I HA 0.169 4.280 4.170 -0.098 0.000 0.288 103 I C -1.640 174.412 176.117 -0.108 0.000 0.999 103 I CA -2.720 58.514 61.300 -0.111 0.000 1.129 103 I CB 0.845 38.730 38.000 -0.191 0.000 1.288 103 I HN 0.336 8.503 8.210 -0.072 0.000 0.444 104 A N 7.657 130.356 122.820 -0.202 0.000 2.511 104 A HA 0.090 4.312 4.320 -0.164 0.000 0.242 104 A C -2.216 175.348 177.584 -0.033 0.000 1.069 104 A CA -1.528 50.362 52.037 -0.245 0.000 0.763 104 A CB -0.476 18.071 19.000 -0.755 0.000 1.001 104 A HN 0.304 8.278 8.150 -0.293 0.000 0.498 105 P HA -0.179 4.304 4.420 0.105 0.000 0.265 105 P C -0.506 176.855 177.300 0.102 0.000 1.187 105 P CA 0.736 63.880 63.100 0.074 0.000 0.766 105 P CB 0.559 32.279 31.700 0.035 0.000 0.820 106 G N 0.663 109.554 108.800 0.152 0.000 2.315 106 G HA2 -0.013 3.947 3.960 0.000 0.000 0.294 106 G HA3 -0.013 3.900 3.960 -0.077 0.000 0.294 106 G C -2.493 172.416 174.900 0.015 0.000 1.300 106 G CA -0.516 44.597 45.100 0.021 0.000 0.843 106 G HN -0.422 7.983 8.290 0.192 0.000 0.527 107 E N 0.484 120.592 120.200 -0.154 0.000 2.174 107 E HA 0.323 4.692 4.350 0.032 0.000 0.282 107 E C -1.506 174.922 176.600 -0.287 0.000 0.992 107 E CA -0.827 55.512 56.400 -0.102 0.000 0.803 107 E CB 1.569 31.219 29.700 -0.082 0.000 1.090 107 E HN 0.013 8.258 8.360 -0.192 0.000 0.396 108 Y N 3.460 123.779 120.300 0.032 0.000 2.331 108 Y HA 0.504 5.280 4.550 0.078 -0.180 0.334 108 Y C -0.269 175.643 175.900 0.021 0.000 0.960 108 Y CA -1.158 56.988 58.100 0.076 0.000 1.130 108 Y CB 2.296 40.845 38.460 0.148 0.000 1.164 108 Y HN 0.310 8.744 8.280 0.257 0.000 0.458 109 R N 3.955 124.524 120.500 0.115 0.000 2.532 109 R HA 0.533 4.735 4.340 -0.231 0.000 0.295 109 R C -1.958 174.385 176.300 0.072 0.000 0.968 109 R CA -0.955 55.112 56.100 -0.054 0.000 0.916 109 R CB 2.130 32.395 30.300 -0.058 0.000 1.124 109 R HN -0.078 8.269 8.270 0.128 0.000 0.463 110 F N -2.329 117.624 119.950 0.005 0.000 2.628 110 F HA 0.610 5.310 4.527 -0.029 -0.190 0.309 110 F C -1.492 174.265 175.800 -0.073 0.000 1.108 110 F CA -2.409 55.571 58.000 -0.033 0.000 0.971 110 F CB 2.216 41.192 39.000 -0.041 0.000 1.279 110 F HN -0.037 7.899 8.300 -0.607 0.000 0.441 111 S N 2.150 117.913 115.700 0.106 0.000 2.438 111 S HA 0.286 4.734 4.470 -0.037 0.000 0.293 111 S C -1.107 173.463 174.600 -0.051 0.000 1.141 111 S CA -1.504 56.694 58.200 -0.003 0.000 1.080 111 S CB 0.671 63.857 63.200 -0.022 0.000 0.978 111 S HN 0.362 9.047 8.310 0.106 -0.311 0.479 112 V N 7.260 127.115 119.914 -0.099 0.000 2.435 112 V HA 0.399 4.461 4.120 -0.333 -0.143 0.290 112 V C 0.123 175.939 176.094 -0.463 0.000 1.030 112 V CA -1.578 60.566 62.300 -0.259 0.000 0.881 112 V CB 1.592 33.349 31.823 -0.110 0.000 0.983 112 V HN 0.380 8.521 8.190 -0.082 0.000 0.445 113 G N 5.543 113.792 108.800 -0.918 0.000 2.454 113 G HA2 0.368 3.805 3.960 -0.870 0.000 0.329 113 G HA3 0.368 3.172 3.960 -1.926 0.000 0.329 113 G C -2.181 171.636 174.900 -1.805 0.000 1.177 113 G CA -1.352 42.898 45.100 -1.418 0.000 0.951 113 G HN 0.301 7.955 8.290 -1.061 0.000 0.485 114 G N -2.740 105.197 108.800 -1.437 0.000 2.677 114 G HA2 0.672 4.171 3.960 -1.054 0.000 0.291 114 G HA3 0.672 4.295 3.960 -0.561 0.000 0.291 114 G C -2.822 171.901 174.900 -0.295 0.000 1.435 114 G CA -0.055 44.511 45.100 -0.890 0.000 0.826 114 G HN -0.258 7.402 8.290 -1.049 0.000 0.491 115 A N -2.138 120.728 122.820 0.078 0.000 2.604 115 A HA 0.278 4.679 4.320 0.135 0.000 0.295 115 A C -2.470 175.239 177.584 0.208 0.000 1.067 115 A CA -0.432 51.735 52.037 0.217 0.000 0.683 115 A CB 2.785 22.021 19.000 0.393 0.000 1.281 115 A HN 0.083 8.308 8.150 0.126 0.000 0.407 116 c N 0.820 119.479 118.600 0.097 0.000 2.388 116 c HA 0.249 4.880 4.570 -0.088 -0.113 0.362 116 c C 0.133 174.240 174.090 0.027 0.000 1.266 116 c CA -0.962 55.350 56.329 -0.028 0.000 2.028 116 c CB -0.326 42.100 42.510 -0.141 0.000 2.440 116 c HN 0.185 8.461 8.230 0.077 0.000 0.547 117 V N 6.882 126.796 119.914 0.001 0.000 2.385 117 V HA 0.142 4.295 4.120 0.055 0.000 0.269 117 V C -1.612 174.496 176.094 0.023 0.000 1.043 117 V CA -0.118 62.200 62.300 0.030 0.000 0.906 117 V CB 0.537 32.374 31.823 0.023 0.000 0.995 117 V HN 0.479 8.628 8.190 -0.069 0.000 0.467 118 V N 8.748 128.679 119.914 0.028 0.000 2.443 118 V HA 0.318 4.453 4.120 0.026 0.000 0.293 118 V C -2.192 173.908 176.094 0.009 0.000 1.021 118 V CA -4.119 58.196 62.300 0.025 0.000 0.848 118 V CB 1.788 33.631 31.823 0.033 0.000 0.998 118 V HN 0.209 8.418 8.190 0.031 0.000 0.424 119 P HA 0.077 4.493 4.420 -0.007 0.000 0.265 119 P C -1.323 175.975 177.300 -0.002 0.000 1.193 119 P CA 0.136 63.231 63.100 -0.007 0.000 0.765 119 P CB 0.482 32.172 31.700 -0.016 0.000 0.823 120 Q N 0.933 120.732 119.800 -0.002 0.000 2.423 120 Q HA 0.190 4.530 4.340 -0.001 0.000 0.278 120 Q C -1.045 174.953 176.000 -0.003 0.000 1.097 120 Q CA -0.961 54.841 55.803 -0.001 0.000 0.809 120 Q CB 2.865 31.605 28.738 0.003 0.000 1.391 120 Q HN -0.009 8.259 8.270 -0.003 0.000 0.428 121 E N 1.851 122.049 120.200 -0.003 0.000 2.229 121 E HA 0.069 4.416 4.350 -0.006 0.000 0.283 121 E C -0.857 175.740 176.600 -0.003 0.000 1.030 121 E CA -0.383 56.014 56.400 -0.005 0.000 0.836 121 E CB 0.713 30.410 29.700 -0.005 0.000 1.068 121 E HN 0.246 8.605 8.360 -0.002 0.000 0.401 122 K N 5.248 125.645 120.400 -0.005 0.000 2.281 122 K HA 0.103 4.421 4.320 -0.003 0.000 0.272 122 K C -0.576 176.022 176.600 -0.004 0.000 1.048 122 K CA -0.348 55.936 56.287 -0.004 0.000 0.898 122 K CB 0.283 32.779 32.500 -0.005 0.000 1.128 122 K HN 0.184 8.431 8.250 -0.006 0.000 0.460 123 L N 4.448 125.669 121.223 -0.003 0.000 2.349 123 L HA 0.071 4.409 4.340 -0.004 0.000 0.275 123 L C 0.342 177.210 176.870 -0.003 0.000 1.115 123 L CA -0.581 54.257 54.840 -0.003 0.000 0.820 123 L CB 0.368 42.426 42.059 -0.002 0.000 1.135 123 L HN 0.249 8.477 8.230 -0.002 0.000 0.445 124 A N 2.883 125.701 122.820 -0.004 0.000 2.351 124 A HA 0.093 4.410 4.320 -0.004 0.000 0.257 124 A C -0.222 177.361 177.584 -0.002 0.000 1.087 124 A CA -0.621 51.413 52.037 -0.004 0.000 0.798 124 A CB 0.780 19.777 19.000 -0.005 0.000 1.033 124 A HN 0.115 8.263 8.150 -0.005 0.000 0.488 125 A N -0.164 122.656 122.820 -0.001 0.000 2.520 125 A HA -0.028 4.293 4.320 0.001 0.000 0.245 125 A C 0.251 177.836 177.584 0.001 0.000 1.072 125 A CA 0.022 52.059 52.037 0.001 0.000 0.761 125 A CB 0.384 19.384 19.000 0.001 0.000 1.004 125 A HN 0.238 8.387 8.150 -0.001 0.000 0.499 126 A N 3.819 126.641 122.820 0.003 0.000 2.425 126 A HA 0.037 4.359 4.320 0.004 0.000 0.242 126 A C -0.621 176.967 177.584 0.007 0.000 1.077 126 A CA 0.161 52.201 52.037 0.005 0.000 0.781 126 A CB 0.520 19.525 19.000 0.009 0.000 1.020 126 A HN 0.289 8.441 8.150 0.004 0.000 0.494 127 L N 1.347 122.577 121.223 0.011 0.000 2.333 127 L HA 0.196 4.541 4.340 0.009 0.000 0.280 127 L C -0.408 176.480 176.870 0.031 0.000 1.004 127 L CA -0.349 54.500 54.840 0.015 0.000 0.820 127 L CB 1.410 43.479 42.059 0.017 0.000 1.247 127 L HN 0.009 8.245 8.230 0.010 0.000 0.416 128 E N 2.608 122.821 120.200 0.022 0.000 2.313 128 E HA 0.069 4.463 4.350 0.073 0.000 0.276 128 E C -1.168 175.445 176.600 0.022 0.000 1.031 128 E CA 0.075 56.497 56.400 0.037 0.000 0.857 128 E CB 0.781 30.499 29.700 0.029 0.000 1.040 128 E HN 0.172 8.536 8.360 0.006 0.000 0.408 129 H N 3.617 122.678 119.070 -0.015 0.000 2.600 129 H HA 0.150 4.643 4.556 -0.104 0.000 0.357 129 H C -1.122 174.294 175.328 0.147 0.000 1.106 129 H CA -0.751 55.285 56.048 -0.019 0.000 1.193 129 H CB 1.124 30.892 29.762 0.009 0.000 1.594 129 H HN 0.169 8.564 8.280 0.192 0.000 0.526 130 H N 5.697 124.453 119.070 -0.524 0.000 2.541 130 H HA 0.281 4.661 4.556 -0.293 0.000 0.316 130 H C -0.938 174.068 175.328 -0.537 0.000 1.043 130 H CA -1.104 54.686 56.048 -0.431 0.000 1.232 130 H CB 0.197 29.778 29.762 -0.301 0.000 1.406 130 H HN 0.225 8.090 8.280 -0.691 0.000 0.469 131 H N 5.806 124.715 119.070 -0.269 0.000 2.597 131 H HA 0.197 4.760 4.556 0.012 0.000 0.303 131 H C -0.982 174.189 175.328 -0.261 0.000 1.057 131 H CA -0.886 55.108 56.048 -0.090 0.000 1.261 131 H CB 0.608 30.417 29.762 0.078 0.000 1.397 131 H HN 0.318 8.581 8.280 -0.028 0.000 0.461 132 H N 7.350 126.354 119.070 -0.109 0.000 2.552 132 H HA 0.133 4.519 4.556 -0.284 0.000 0.311 132 H C -1.046 174.033 175.328 -0.416 0.000 1.071 132 H CA -0.771 55.114 56.048 -0.271 0.000 1.307 132 H CB 0.853 30.498 29.762 -0.194 0.000 1.416 132 H HN 0.246 8.605 8.280 0.131 0.000 0.464 133 H N 4.310 123.079 119.070 -0.502 0.000 2.505 133 H HA 0.283 4.679 4.556 -0.267 0.000 0.338 133 H C -0.721 174.391 175.328 -0.360 0.000 1.057 133 H CA -0.376 55.440 56.048 -0.387 0.000 1.202 133 H CB 0.910 30.458 29.762 -0.356 0.000 1.466 133 H HN 0.307 8.410 8.280 -0.295 0.000 0.499 134 H N 0.000 118.782 119.070 -0.481 0.000 2.539 134 H HA 0.000 4.463 4.556 -0.154 0.000 0.296 134 H CA 0.000 55.868 56.048 -0.300 0.000 1.023 134 H CB 0.000 29.652 29.762 -0.184 0.000 1.292 134 H HN 0.000 8.020 8.280 -0.434 0.000 0.496