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_A 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 4.318 4.320 -0.003 0.000 0.244 1 A C 0.000 177.575 177.584 -0.016 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 E N 3.314 123.504 120.200 -0.017 0.000 2.343 2 E HA 0.230 4.522 4.350 -0.097 0.000 0.278 2 E C -2.293 174.256 176.600 -0.085 0.000 0.910 2 E CA -0.668 55.690 56.400 -0.071 0.000 0.757 2 E CB 3.320 32.988 29.700 -0.053 0.000 1.218 2 E HN 0.317 8.681 8.360 0.007 0.000 0.435 3 L N 3.654 124.769 121.223 -0.180 0.000 2.334 3 L HA 0.735 5.241 4.340 -0.017 -0.176 0.272 3 L C 0.114 176.752 176.870 -0.387 0.000 1.020 3 L CA -1.040 53.715 54.840 -0.142 0.000 0.812 3 L CB 2.369 44.363 42.059 -0.108 0.000 1.264 3 L HN 0.414 8.517 8.230 -0.211 0.000 0.439 4 H N 0.615 119.666 119.070 -0.032 0.000 2.851 4 H HA 0.351 4.879 4.556 -0.047 0.000 0.372 4 H C -1.853 173.425 175.328 -0.084 0.000 1.158 4 H CA -1.090 54.923 56.048 -0.060 0.000 1.159 4 H CB 3.788 33.504 29.762 -0.078 0.000 1.757 4 H HN 0.348 8.676 8.280 0.081 0.000 0.546 5 L N 1.494 122.742 121.223 0.041 0.000 2.422 5 L HA 0.566 5.030 4.340 -0.074 -0.169 0.264 5 L C -0.975 175.891 176.870 -0.007 0.000 0.984 5 L CA -0.671 54.159 54.840 -0.017 0.000 0.819 5 L CB 4.124 46.182 42.059 -0.000 0.000 1.330 5 L HN 0.437 8.698 8.230 0.051 0.000 0.410 6 E N 1.947 122.134 120.200 -0.022 0.000 2.293 6 E HA 0.342 4.687 4.350 -0.010 0.000 0.270 6 E C -1.718 174.877 176.600 -0.009 0.000 0.879 6 E CA -1.571 54.822 56.400 -0.012 0.000 0.756 6 E CB 3.897 33.592 29.700 -0.008 0.000 1.208 6 E HN 0.539 8.874 8.360 -0.040 0.000 0.428 7 S N 2.275 117.971 115.700 -0.007 0.000 2.592 7 S HA -0.057 4.424 4.470 0.019 0.000 0.271 7 S C -0.347 174.257 174.600 0.007 0.000 1.326 7 S CA 0.668 58.870 58.200 0.004 0.000 1.024 7 S CB 0.514 63.711 63.200 -0.005 0.000 0.921 7 S HN 0.381 8.684 8.310 -0.011 0.000 0.527 8 R N 1.678 122.189 120.500 0.018 0.000 2.740 8 R HA 0.145 4.487 4.340 0.003 0.000 0.273 8 R C -0.819 175.489 176.300 0.013 0.000 0.998 8 R CA -1.250 54.856 56.100 0.010 0.000 0.900 8 R CB 1.721 32.025 30.300 0.006 0.000 1.223 8 R HN -0.018 8.271 8.270 0.032 0.000 0.466 9 G N 1.283 110.086 108.800 0.005 0.000 2.137 9 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.241 9 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.241 9 G C -0.195 174.707 174.900 0.004 0.000 0.689 9 G CA 0.493 45.594 45.100 0.002 0.000 1.099 9 G HN 0.455 8.745 8.290 0.001 0.000 0.332 10 G N 0.176 108.981 108.800 0.007 0.000 3.993 10 G HA2 0.176 4.142 3.960 0.010 0.000 0.294 10 G HA3 0.176 4.149 3.960 0.022 0.000 0.294 10 G C -0.404 174.503 174.900 0.011 0.000 1.043 10 G CA -0.630 44.478 45.100 0.013 0.000 0.839 10 G HN -0.024 8.271 8.290 0.007 0.000 0.516 11 S N 0.210 115.911 115.700 0.003 0.000 2.603 11 S HA 0.191 4.664 4.470 0.005 0.000 0.268 11 S C 1.260 175.860 174.600 0.002 0.000 1.317 11 S CA -1.351 56.851 58.200 0.002 0.000 1.012 11 S CB 1.112 64.311 63.200 -0.001 0.000 0.926 11 S HN -0.576 7.733 8.310 -0.001 0.000 0.539 12 G N 2.855 111.657 108.800 0.003 0.000 3.102 12 G HA2 0.045 4.008 3.960 0.004 0.000 0.264 12 G HA3 0.045 4.008 3.960 0.004 0.000 0.264 12 G C -1.311 173.588 174.900 -0.002 0.000 0.788 12 G CA -0.008 45.094 45.100 0.003 0.000 2.029 12 G HN 0.491 8.783 8.290 0.004 0.000 0.608 13 T N -1.252 113.299 114.554 -0.006 0.000 2.812 13 T HA 0.089 4.437 4.350 -0.005 0.000 0.294 13 T C -1.355 173.338 174.700 -0.011 0.000 1.159 13 T CA -1.524 60.572 62.100 -0.007 0.000 1.008 13 T CB 1.858 70.722 68.868 -0.006 0.000 1.289 13 T HN -0.575 7.607 8.240 -0.008 0.053 0.514 14 Q N 1.135 120.930 119.800 -0.010 0.000 2.349 14 Q HA -0.119 4.426 4.340 -0.013 -0.212 0.287 14 Q C -0.106 175.883 176.000 -0.017 0.000 1.044 14 Q CA 0.853 56.649 55.803 -0.012 0.000 0.918 14 Q CB 0.748 29.482 28.738 -0.008 0.000 1.242 14 Q HN 0.095 8.361 8.270 -0.007 0.000 0.405 15 L N 5.377 126.586 121.223 -0.024 0.000 2.292 15 L HA 0.301 4.627 4.340 -0.024 0.000 0.284 15 L C -0.484 176.374 176.870 -0.020 0.000 1.065 15 L CA -0.702 54.122 54.840 -0.027 0.000 0.806 15 L CB 0.647 42.681 42.059 -0.043 0.000 1.175 15 L HN 0.147 8.361 8.230 -0.027 0.000 0.431 16 R N 1.441 121.932 120.500 -0.015 0.000 2.500 16 R HA -0.034 4.411 4.340 -0.010 -0.110 0.275 16 R C -0.772 175.522 176.300 -0.011 0.000 1.051 16 R CA -0.534 55.559 56.100 -0.011 0.000 1.088 16 R CB 1.123 31.419 30.300 -0.008 0.000 1.063 16 R HN 0.423 8.684 8.270 -0.015 0.000 0.511 17 D N 1.565 121.961 120.400 -0.008 0.000 2.533 17 D HA -0.503 4.132 4.640 -0.009 0.000 0.236 17 D C 1.507 177.806 176.300 -0.003 0.000 1.137 17 D CA 2.122 56.118 54.000 -0.006 0.000 0.867 17 D CB 0.220 41.019 40.800 -0.002 0.000 1.170 17 D HN -0.319 8.357 8.370 -0.006 -0.311 0.474 18 G N 5.109 113.908 108.800 -0.003 0.000 2.199 18 G HA2 -0.482 3.481 3.960 0.005 0.000 0.254 18 G HA3 -0.482 3.481 3.960 0.006 0.000 0.254 18 G C -0.964 173.935 174.900 -0.001 0.000 0.982 18 G CA 0.105 45.206 45.100 0.002 0.000 0.632 18 G HN 0.423 8.710 8.290 -0.005 0.000 0.529 19 A N 0.571 123.387 122.820 -0.007 0.000 2.546 19 A HA -0.121 4.195 4.320 -0.007 0.000 0.243 19 A C -0.949 176.630 177.584 -0.008 0.000 1.063 19 A CA 0.326 52.358 52.037 -0.009 0.000 0.757 19 A CB 0.473 19.465 19.000 -0.014 0.000 0.991 19 A HN -0.310 7.776 8.150 -0.010 0.058 0.503 20 K N 4.058 124.456 120.400 -0.005 0.000 2.349 20 K HA -0.004 4.443 4.320 -0.001 -0.128 0.288 20 K C 0.444 177.047 176.600 0.006 0.000 1.058 20 K CA 0.231 56.517 56.287 -0.001 0.000 0.953 20 K CB -0.215 32.282 32.500 -0.004 0.000 0.997 20 K HN 0.288 8.535 8.250 -0.005 0.000 0.477 21 V N -1.865 118.058 119.914 0.016 0.000 2.992 21 V HA 0.215 4.520 4.120 0.038 -0.162 0.250 21 V C -0.551 175.602 176.094 0.098 0.000 1.090 21 V CA -0.530 61.801 62.300 0.051 0.000 1.101 21 V CB 0.764 32.620 31.823 0.055 0.000 0.743 21 V HN 0.173 8.368 8.190 0.008 0.000 0.468 22 A N -1.833 121.039 122.820 0.087 0.000 2.594 22 A HA 0.628 5.119 4.320 0.052 -0.139 0.295 22 A C -2.070 175.510 177.584 -0.008 0.000 1.071 22 A CA -0.586 51.496 52.037 0.076 0.000 0.685 22 A CB 3.426 22.540 19.000 0.189 0.000 1.285 22 A HN -0.569 7.617 8.150 0.060 0.000 0.405 23 T N 2.554 117.071 114.554 -0.061 0.000 2.841 23 T HA 0.578 4.922 4.350 -0.195 -0.111 0.283 23 T C -0.915 173.622 174.700 -0.272 0.000 1.000 23 T CA -0.671 61.339 62.100 -0.150 0.000 0.977 23 T CB 2.809 71.638 68.868 -0.066 0.000 0.979 23 T HN 0.228 8.443 8.240 -0.042 0.000 0.446 24 G N 2.241 110.646 108.800 -0.659 0.000 2.714 24 G HA2 0.941 4.759 3.960 -0.480 0.000 0.292 24 G HA3 0.941 3.918 3.960 -1.611 0.016 0.292 24 G C -2.779 171.616 174.900 -0.842 0.000 1.308 24 G CA -1.321 43.207 45.100 -0.954 0.000 0.964 24 G HN 0.898 8.710 8.290 -0.797 0.000 0.484 25 R N -3.038 117.171 120.500 -0.485 0.000 2.707 25 R HA 0.806 5.093 4.340 -0.329 -0.145 0.272 25 R C -2.593 173.744 176.300 0.061 0.000 1.011 25 R CA -1.581 54.314 56.100 -0.342 0.000 0.893 25 R CB 4.186 34.029 30.300 -0.761 0.000 1.233 25 R HN 0.368 8.466 8.270 -0.286 0.000 0.464 26 I N 1.270 121.888 120.570 0.080 0.000 2.465 26 I HA 0.844 5.272 4.170 0.118 -0.187 0.291 26 I C -2.688 173.466 176.117 0.062 0.000 1.014 26 I CA -2.320 59.053 61.300 0.122 0.000 1.093 26 I CB 3.684 41.806 38.000 0.204 0.000 1.267 26 I HN 0.089 8.298 8.210 -0.002 0.000 0.431 27 I N 7.927 128.552 120.570 0.092 0.000 2.474 27 I HA 0.701 5.120 4.170 0.099 -0.190 0.294 27 I C -1.319 174.839 176.117 0.069 0.000 1.005 27 I CA -1.902 59.452 61.300 0.090 0.000 1.113 27 I CB 3.209 41.258 38.000 0.083 0.000 1.289 27 I HN 0.217 8.480 8.210 0.089 0.000 0.436 28 c N 6.005 124.623 118.600 0.030 0.000 2.455 28 c HA 0.516 5.036 4.570 -0.083 0.000 0.320 28 c C 0.249 174.335 174.090 -0.006 0.000 1.226 28 c CA -0.601 55.657 56.329 -0.119 0.000 1.569 28 c CB 1.952 44.060 42.510 -0.670 0.000 2.200 28 c HN 0.395 8.672 8.230 0.078 0.000 0.491 29 R N 1.631 122.144 120.500 0.022 0.000 2.146 29 R HA 0.041 4.426 4.340 0.076 0.000 0.206 29 R C 0.089 176.443 176.300 0.089 0.000 1.049 29 R CA 0.700 56.838 56.100 0.063 0.000 1.029 29 R CB 0.401 30.727 30.300 0.043 0.000 0.949 29 R HN 0.386 8.658 8.270 0.003 0.000 0.471 30 E N 0.203 120.457 120.200 0.091 0.000 2.318 30 E HA 0.088 4.485 4.350 0.077 0.000 0.265 30 E C -0.790 175.924 176.600 0.190 0.000 1.069 30 E CA -1.121 55.340 56.400 0.101 0.000 0.893 30 E CB 1.095 30.835 29.700 0.067 0.000 1.076 30 E HN -0.404 7.995 8.360 0.065 0.000 0.414 31 A N 2.553 125.431 122.820 0.096 0.000 2.567 31 A HA -0.138 4.160 4.320 -0.036 0.000 0.240 31 A C -1.316 176.294 177.584 0.042 0.000 1.053 31 A CA 1.173 53.220 52.037 0.017 0.000 0.755 31 A CB 0.069 19.055 19.000 -0.024 0.000 0.978 31 A HN 0.422 8.609 8.150 0.061 0.000 0.507 32 H N -0.191 118.829 119.070 -0.082 0.000 3.008 32 H HA 0.505 5.089 4.556 -0.103 -0.089 0.354 32 H C -0.326 174.908 175.328 -0.158 0.000 1.252 32 H CA -1.318 54.651 56.048 -0.132 0.000 1.117 32 H CB 2.855 32.495 29.762 -0.204 0.000 1.857 32 H HN -0.229 7.755 8.280 -0.493 0.000 0.547 33 T N -4.075 110.400 114.554 -0.132 0.000 3.001 33 T HA 0.210 4.438 4.350 -0.204 0.000 0.251 33 T C 0.106 174.721 174.700 -0.141 0.000 1.040 33 T CA -0.359 61.649 62.100 -0.154 0.000 0.985 33 T CB 1.601 70.419 68.868 -0.083 0.000 1.011 33 T HN 0.342 8.554 8.240 -0.046 0.000 0.509 34 G N 0.486 109.178 108.800 -0.179 0.000 2.341 34 G HA2 0.359 4.307 3.960 -0.314 0.000 0.299 34 G HA3 0.359 4.313 3.960 -0.076 -0.040 0.299 34 G C -3.443 171.207 174.900 -0.417 0.000 1.274 34 G CA 0.849 45.797 45.100 -0.253 0.000 0.853 34 G HN -0.980 7.223 8.290 -0.145 0.000 0.493 35 F N -2.771 117.256 119.950 0.129 0.000 2.613 35 F HA 0.831 5.626 4.527 0.206 -0.144 0.314 35 F C -1.679 174.359 175.800 0.396 0.000 1.075 35 F CA -1.498 56.632 58.000 0.217 0.000 0.945 35 F CB 5.189 44.311 39.000 0.204 0.000 1.310 35 F HN 0.152 8.604 8.300 0.253 0.000 0.467 36 H N 1.662 121.049 119.070 0.529 0.000 2.877 36 H HA 0.707 5.775 4.556 0.556 -0.179 0.347 36 H C -1.963 173.582 175.328 0.361 0.000 1.042 36 H CA -1.683 54.666 56.048 0.502 0.000 1.276 36 H CB 3.861 33.882 29.762 0.432 0.000 1.681 36 H HN 0.314 8.974 8.280 0.634 0.000 0.521 37 V N 1.213 121.236 119.914 0.182 0.000 2.876 37 V HA 0.837 4.715 4.120 -0.649 -0.147 0.312 37 V C -2.821 173.156 176.094 -0.195 0.000 1.085 37 V CA -3.237 58.798 62.300 -0.441 0.000 0.945 37 V CB 3.119 34.272 31.823 -1.117 0.000 1.017 37 V HN 0.280 8.682 8.190 0.354 0.000 0.428 38 W N -1.304 119.758 121.300 -0.396 0.000 2.988 38 W HA 0.472 5.058 4.660 -0.123 0.000 0.355 38 W C -3.140 173.201 176.519 -0.298 0.000 1.233 38 W CA -1.495 55.716 57.345 -0.224 0.000 1.176 38 W CB 1.839 31.214 29.460 -0.141 0.000 1.477 38 W HN 0.250 7.843 8.180 -0.978 0.000 0.582 39 M N -0.830 118.654 119.600 -0.194 0.000 2.436 39 M HA 0.377 4.761 4.480 -0.383 -0.134 0.331 39 M C -0.066 176.162 176.300 -0.121 0.000 1.135 39 M CA -0.791 54.215 55.300 -0.489 0.000 0.987 39 M CB 2.789 34.693 32.600 -1.160 0.000 1.687 39 M HN -0.205 8.040 8.290 -0.074 0.000 0.445 40 N N 4.497 123.182 118.700 -0.024 0.000 3.245 40 N HA 0.020 4.870 4.740 0.183 0.000 0.296 40 N C -1.129 174.401 175.510 0.033 0.000 1.254 40 N CA -0.094 53.013 53.050 0.096 0.000 1.190 40 N CB -1.180 37.375 38.487 0.113 0.000 1.460 40 N HN 0.235 8.569 8.380 -0.076 0.000 0.538 41 E N -1.391 118.818 120.200 0.015 0.000 2.433 41 E HA 0.234 4.624 4.350 0.068 0.000 0.278 41 E C -1.754 174.979 176.600 0.220 0.000 0.976 41 E CA -1.847 54.585 56.400 0.052 0.000 0.793 41 E CB 3.203 32.844 29.700 -0.099 0.000 1.311 41 E HN -0.685 7.664 8.360 0.044 0.037 0.460 42 R N 1.569 122.186 120.500 0.194 0.000 2.449 42 R HA -0.106 4.326 4.340 0.153 0.000 0.296 42 R C -0.749 175.693 176.300 0.237 0.000 1.047 42 R CA 0.422 56.630 56.100 0.180 0.000 1.018 42 R CB 0.557 30.924 30.300 0.111 0.000 0.962 42 R HN 0.366 8.725 8.270 0.150 0.000 0.428 43 Q N 4.573 124.452 119.800 0.131 0.000 2.293 43 Q HA 0.357 4.749 4.340 -0.194 -0.168 0.251 43 Q C -0.321 175.650 176.000 -0.049 0.000 0.930 43 Q CA -0.067 55.697 55.803 -0.065 0.000 0.893 43 Q CB 1.335 29.996 28.738 -0.128 0.000 1.215 43 Q HN 0.228 8.567 8.270 0.114 0.000 0.425 44 V N -0.725 119.134 119.914 -0.092 0.000 2.547 44 V HA 0.322 4.427 4.120 -0.025 0.000 0.299 44 V C -0.390 175.668 176.094 -0.061 0.000 1.040 44 V CA -2.132 60.138 62.300 -0.050 0.000 0.913 44 V CB 1.223 33.027 31.823 -0.031 0.000 0.992 44 V HN 0.319 8.415 8.190 -0.156 0.000 0.449 45 D N 4.424 124.802 120.400 -0.037 0.000 2.981 45 D HA -0.326 4.300 4.640 -0.024 0.000 0.223 45 D C 0.672 176.948 176.300 -0.039 0.000 1.151 45 D CA 1.176 55.157 54.000 -0.033 0.000 0.827 45 D CB -1.611 39.169 40.800 -0.033 0.000 1.101 45 D HN 0.778 9.132 8.370 -0.026 0.000 0.426 46 G N -5.211 103.563 108.800 -0.044 0.000 2.155 46 G HA2 -0.513 3.423 3.960 -0.041 0.000 0.257 46 G HA3 -0.513 3.427 3.960 -0.035 0.000 0.257 46 G C -0.249 174.614 174.900 -0.061 0.000 0.983 46 G CA 0.431 45.505 45.100 -0.044 0.000 0.676 46 G HN 0.332 8.580 8.290 -0.042 0.017 0.528 47 R N 0.350 120.796 120.500 -0.090 0.000 2.490 47 R HA 0.245 4.536 4.340 -0.081 0.000 0.278 47 R C -0.356 175.849 176.300 -0.159 0.000 1.069 47 R CA -1.729 54.303 56.100 -0.112 0.000 1.080 47 R CB 0.084 30.306 30.300 -0.131 0.000 1.030 47 R HN -0.577 7.594 8.270 -0.097 0.041 0.491 48 A N 1.738 124.485 122.820 -0.121 0.000 1.930 48 A HA -0.104 4.159 4.320 -0.095 0.000 0.217 48 A C 0.196 177.642 177.584 -0.231 0.000 1.175 48 A CA 2.322 54.293 52.037 -0.109 0.000 0.627 48 A CB 0.461 19.450 19.000 -0.019 0.000 0.815 48 A HN 0.219 8.318 8.150 -0.085 0.000 0.443 49 E N -5.399 114.640 120.200 -0.269 0.000 2.630 49 E HA -0.032 4.204 4.350 -0.190 0.000 0.218 49 E C -1.661 174.716 176.600 -0.371 0.000 0.977 49 E CA -0.868 55.391 56.400 -0.234 0.000 1.038 49 E CB 0.329 30.033 29.700 0.007 0.000 1.051 49 E HN 0.200 8.429 8.360 -0.218 0.000 0.487 50 R N -1.347 118.833 120.500 -0.533 0.000 2.387 50 R HA 0.731 5.128 4.340 -0.153 -0.149 0.314 50 R C -1.314 174.719 176.300 -0.445 0.000 0.958 50 R CA -1.391 54.521 56.100 -0.313 0.000 0.846 50 R CB 1.676 31.883 30.300 -0.154 0.000 1.147 50 R HN -0.503 7.443 8.270 -0.541 0.000 0.447 51 Y N 1.395 121.674 120.300 -0.035 0.000 2.576 51 Y HA 0.762 5.477 4.550 -0.014 -0.173 0.346 51 Y C -1.114 174.767 175.900 -0.031 0.000 1.018 51 Y CA -1.867 56.214 58.100 -0.032 0.000 1.050 51 Y CB 4.518 42.946 38.460 -0.054 0.000 1.280 51 Y HN 0.771 9.110 8.280 0.097 0.000 0.474 52 V N -1.783 118.235 119.914 0.172 0.000 2.448 52 V HA 0.725 5.063 4.120 0.088 -0.165 0.295 52 V C -1.378 174.788 176.094 0.120 0.000 1.025 52 V CA -1.913 60.454 62.300 0.111 0.000 0.859 52 V CB 1.209 33.083 31.823 0.086 0.000 0.988 52 V HN 0.178 8.485 8.190 0.196 0.000 0.431 53 V N -0.742 119.239 119.914 0.111 0.000 2.975 53 V HA 0.538 4.747 4.120 0.147 0.000 0.318 53 V C -1.339 174.901 176.094 0.244 0.000 1.077 53 V CA -3.778 58.619 62.300 0.162 0.000 1.000 53 V CB 2.635 34.557 31.823 0.165 0.000 1.066 53 V HN 0.288 8.533 8.190 0.092 0.000 0.452 54 Q N -0.519 119.430 119.800 0.248 0.000 2.348 54 Q HA 0.766 5.437 4.340 0.240 -0.188 0.271 54 Q C 0.164 176.244 176.000 0.133 0.000 1.067 54 Q CA -2.306 53.618 55.803 0.202 0.000 0.839 54 Q CB 4.046 32.843 28.738 0.098 0.000 1.354 54 Q HN 0.379 8.787 8.270 0.230 0.000 0.447 55 S N 1.680 117.318 115.700 -0.103 0.000 2.589 55 S HA 0.084 4.240 4.470 -0.745 -0.132 0.265 55 S C 1.650 176.142 174.600 -0.179 0.000 1.342 55 S CA -0.040 57.888 58.200 -0.454 0.000 1.005 55 S CB 1.160 64.042 63.200 -0.531 0.000 0.909 55 S HN 0.366 8.656 8.310 -0.033 0.000 0.555 56 K N 1.283 121.573 120.400 -0.183 0.000 2.103 56 K HA -0.346 3.933 4.320 -0.068 0.000 0.207 56 K C 0.467 177.029 176.600 -0.063 0.000 1.048 56 K CA 2.889 59.120 56.287 -0.093 0.000 0.930 56 K CB -0.056 32.391 32.500 -0.087 0.000 0.716 56 K HN 0.410 8.510 8.250 -0.250 0.000 0.444 57 D N -6.017 114.346 120.400 -0.062 0.000 2.340 57 D HA -0.061 4.560 4.640 -0.032 0.000 0.220 57 D C 0.514 176.790 176.300 -0.041 0.000 1.039 57 D CA -0.546 53.432 54.000 -0.035 0.000 0.866 57 D CB -0.556 40.238 40.800 -0.010 0.000 0.913 57 D HN -0.305 8.004 8.370 -0.078 0.014 0.523 58 G N -0.991 107.781 108.800 -0.048 0.000 2.184 58 G HA2 -0.382 3.561 3.960 -0.028 0.000 0.264 58 G HA3 -0.382 3.555 3.960 -0.039 0.000 0.264 58 G C 0.422 175.271 174.900 -0.085 0.000 0.975 58 G CA 0.847 45.920 45.100 -0.046 0.000 0.642 58 G HN -0.185 7.900 8.290 -0.054 0.172 0.536 59 R N -1.553 118.851 120.500 -0.160 0.000 2.397 59 R HA 0.082 4.264 4.340 -0.263 0.000 0.241 59 R C -0.804 175.082 176.300 -0.690 0.000 0.914 59 R CA -0.224 55.648 56.100 -0.380 0.000 1.071 59 R CB 1.490 31.532 30.300 -0.429 0.000 1.116 59 R HN -0.434 8.012 8.270 -0.121 -0.249 0.524 60 H N -1.303 117.774 119.070 0.012 0.000 2.851 60 H HA 0.330 4.940 4.556 0.091 0.000 0.372 60 H C -2.033 173.407 175.328 0.187 0.000 1.158 60 H CA -1.466 54.635 56.048 0.087 0.000 1.159 60 H CB 3.475 33.289 29.762 0.086 0.000 1.757 60 H HN -0.665 7.575 8.280 -0.067 0.000 0.546 61 E N 0.456 120.861 120.200 0.341 0.000 2.244 61 E HA 0.861 5.593 4.350 0.294 -0.206 0.266 61 E C -1.779 174.965 176.600 0.239 0.000 0.914 61 E CA -1.856 54.710 56.400 0.276 0.000 0.794 61 E CB 3.362 33.149 29.700 0.145 0.000 1.210 61 E HN 0.123 8.676 8.360 0.322 0.000 0.414 62 L N 0.806 122.111 121.223 0.136 0.000 2.470 62 L HA 0.367 4.798 4.340 -0.043 -0.117 0.268 62 L C -2.255 174.614 176.870 -0.002 0.000 0.964 62 L CA -0.990 53.833 54.840 -0.029 0.000 0.839 62 L CB 4.043 45.948 42.059 -0.256 0.000 1.276 62 L HN 0.279 8.611 8.230 0.169 0.000 0.403 63 R N 5.461 125.953 120.500 -0.012 0.000 2.297 63 R HA 0.640 5.163 4.340 0.020 -0.172 0.308 63 R C -0.829 175.456 176.300 -0.026 0.000 1.029 63 R CA -0.698 55.401 56.100 -0.001 0.000 0.929 63 R CB 1.117 31.419 30.300 0.003 0.000 1.046 63 R HN 0.267 8.859 8.270 -0.020 -0.334 0.461 64 V N -1.010 118.896 119.914 -0.014 0.000 3.160 64 V HA 1.179 5.437 4.120 -0.045 -0.164 0.310 64 V C -2.062 174.049 176.094 0.030 0.000 1.181 64 V CA -3.645 58.632 62.300 -0.038 0.000 1.047 64 V CB 4.510 36.242 31.823 -0.152 0.000 1.068 64 V HN 0.578 8.779 8.190 0.020 0.000 0.441 65 R N -3.830 116.682 120.500 0.019 0.000 2.740 65 R HA 0.909 5.500 4.340 0.138 -0.168 0.273 65 R C -0.869 175.458 176.300 0.045 0.000 0.998 65 R CA -1.856 54.282 56.100 0.064 0.000 0.900 65 R CB 3.769 34.083 30.300 0.024 0.000 1.223 65 R HN 0.587 8.850 8.270 -0.013 0.000 0.466 66 T N 0.104 114.704 114.554 0.076 0.000 2.837 66 T HA 0.796 5.325 4.350 -0.016 -0.188 0.285 66 T C -0.112 174.567 174.700 -0.034 0.000 0.984 66 T CA -1.760 60.333 62.100 -0.012 0.000 1.049 66 T CB 1.338 70.159 68.868 -0.077 0.000 0.947 66 T HN -0.277 8.048 8.240 0.142 0.000 0.472 67 G N 1.330 110.094 108.800 -0.060 0.000 2.494 67 G HA2 0.261 4.217 3.960 -0.007 0.000 0.308 67 G HA3 0.261 4.265 3.960 0.073 0.000 0.308 67 G C -2.786 172.146 174.900 0.053 0.000 1.263 67 G CA 0.401 45.502 45.100 0.002 0.000 0.840 67 G HN 0.118 8.382 8.290 -0.043 0.000 0.479 68 G N -2.872 106.090 108.800 0.269 0.000 2.340 68 G HA2 -0.200 3.905 3.960 0.241 0.000 0.282 68 G HA3 -0.200 4.016 3.960 0.427 0.000 0.282 68 G C -2.155 173.029 174.900 0.473 0.000 1.312 68 G CA -0.507 44.817 45.100 0.373 0.000 0.942 68 G HN -0.200 8.257 8.290 0.278 0.000 0.495 69 D N 1.861 122.479 120.400 0.364 0.000 2.450 69 D HA -0.149 4.581 4.640 0.150 0.000 0.247 69 D C 0.883 177.230 176.300 0.079 0.000 1.162 69 D CA 2.096 56.210 54.000 0.189 0.000 0.879 69 D CB 0.035 40.906 40.800 0.118 0.000 1.163 69 D HN 0.129 8.705 8.370 0.343 0.000 0.472 70 G N 0.722 109.535 108.800 0.021 0.000 2.184 70 G HA2 -0.411 3.519 3.960 -0.050 0.000 0.264 70 G HA3 -0.411 3.427 3.960 -0.204 0.000 0.264 70 G C -0.876 173.930 174.900 -0.157 0.000 0.975 70 G CA 0.342 45.376 45.100 -0.111 0.000 0.642 70 G HN 0.358 8.686 8.290 0.063 0.000 0.536 71 W N -0.416 120.938 121.300 0.089 0.000 2.351 71 W HA 0.246 5.159 4.660 0.107 -0.190 0.311 71 W C -0.216 176.350 176.519 0.079 0.000 1.168 71 W CA -0.848 56.555 57.345 0.097 0.000 1.200 71 W CB 1.077 30.602 29.460 0.109 0.000 1.221 71 W HN -0.840 7.473 8.180 0.304 0.049 0.519 72 S N 4.508 120.396 115.700 0.313 0.000 2.500 72 S HA 0.443 5.016 4.470 0.171 0.000 0.301 72 S C -2.379 172.336 174.600 0.191 0.000 1.092 72 S CA -2.275 56.041 58.200 0.193 0.000 1.030 72 S CB 1.709 64.979 63.200 0.117 0.000 1.031 72 S HN 0.455 8.966 8.310 0.335 0.000 0.483 73 P HA -0.156 4.507 4.420 0.126 -0.167 0.264 73 P C -0.847 176.503 177.300 0.083 0.000 1.183 73 P CA -0.166 62.996 63.100 0.104 0.000 0.763 73 P CB 0.461 32.194 31.700 0.056 0.000 0.807 74 V N 3.863 123.825 119.914 0.081 0.000 2.508 74 V HA -0.145 3.984 4.120 0.016 0.000 0.281 74 V C 0.659 176.757 176.094 0.007 0.000 1.041 74 V CA 0.823 63.140 62.300 0.027 0.000 1.016 74 V CB -0.217 31.604 31.823 -0.003 0.000 0.984 74 V HN -0.064 8.190 8.190 0.107 0.000 0.478 75 K N 7.668 128.064 120.400 -0.006 0.000 2.090 75 K HA 0.065 4.381 4.320 -0.006 0.000 0.250 75 K C 0.069 176.657 176.600 -0.020 0.000 1.004 75 K CA -0.213 56.068 56.287 -0.010 0.000 0.919 75 K CB 0.935 33.431 32.500 -0.006 0.000 1.045 75 K HN 0.195 8.440 8.250 -0.009 0.000 0.471 76 G N 0.296 109.085 108.800 -0.018 0.000 2.756 76 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.678 76 G HA3 -0.181 3.764 3.960 -0.024 0.000 0.678 76 G C -1.140 173.745 174.900 -0.024 0.000 1.349 76 G CA -0.773 44.314 45.100 -0.021 0.000 0.847 76 G HN -0.068 8.213 8.290 -0.015 0.000 0.548 77 E N 1.378 121.564 120.200 -0.023 0.000 2.414 77 E HA -0.227 4.110 4.350 -0.023 0.000 0.263 77 E C 1.037 177.619 176.600 -0.030 0.000 1.000 77 E CA 0.900 57.286 56.400 -0.024 0.000 0.914 77 E CB 0.265 29.952 29.700 -0.021 0.000 0.948 77 E HN 0.143 8.490 8.360 -0.022 0.000 0.444 78 G N 5.331 114.112 108.800 -0.031 0.000 2.184 78 G HA2 -0.255 3.682 3.960 -0.038 0.000 0.264 78 G HA3 -0.255 3.678 3.960 -0.044 0.000 0.264 78 G C -0.087 174.786 174.900 -0.046 0.000 0.975 78 G CA -0.109 44.967 45.100 -0.040 0.000 0.642 78 G HN 0.360 8.633 8.290 -0.028 0.000 0.536 79 G N 0.931 109.710 108.800 -0.034 0.000 2.353 79 G HA2 -0.163 3.778 3.960 -0.031 0.000 0.239 79 G HA3 -0.163 3.788 3.960 -0.016 0.000 0.239 79 G C -1.889 173.013 174.900 0.003 0.000 1.295 79 G CA -0.004 45.083 45.100 -0.021 0.000 0.884 79 G HN -0.398 7.825 8.290 -0.031 0.048 0.537 80 K N 1.419 121.854 120.400 0.059 0.000 2.498 80 K HA 0.220 4.731 4.320 0.096 -0.133 0.254 80 K C 0.101 176.896 176.600 0.325 0.000 0.933 80 K CA -1.446 54.915 56.287 0.122 0.000 0.806 80 K CB 3.100 35.604 32.500 0.006 0.000 1.301 80 K HN -0.368 7.935 8.250 0.088 0.000 0.432 81 G N 2.300 111.298 108.800 0.330 0.000 2.566 81 G HA2 -0.333 3.830 3.960 0.337 0.000 0.280 81 G HA3 -0.333 4.080 3.960 0.435 -0.192 0.280 81 G C -1.848 173.226 174.900 0.290 0.000 1.225 81 G CA 0.833 46.150 45.100 0.360 0.000 0.966 81 G HN 0.316 8.687 8.290 0.280 0.087 0.560 82 V N -4.342 115.770 119.914 0.331 0.000 2.962 82 V HA 0.970 5.438 4.120 0.309 -0.163 0.313 82 V C -1.717 174.740 176.094 0.605 0.000 1.099 82 V CA -3.320 59.201 62.300 0.369 0.000 0.971 82 V CB 3.274 35.272 31.823 0.292 0.000 1.028 82 V HN 0.044 8.430 8.190 0.326 0.000 0.430 83 S N 0.312 116.336 115.700 0.540 0.000 2.599 83 S HA 0.886 5.900 4.470 0.646 -0.157 0.294 83 S C -1.532 173.233 174.600 0.275 0.000 1.094 83 S CA -1.762 56.715 58.200 0.463 0.000 0.931 83 S CB 3.445 66.743 63.200 0.164 0.000 1.093 83 S HN 0.442 9.002 8.310 0.418 0.000 0.488 84 R N 0.087 120.601 120.500 0.023 0.000 2.535 84 R HA 0.771 5.095 4.340 -0.191 -0.100 0.274 84 R C -2.865 173.427 176.300 -0.015 0.000 1.090 84 R CA -2.344 53.601 56.100 -0.259 0.000 0.930 84 R CB 4.493 34.130 30.300 -1.106 0.000 1.223 84 R HN 0.179 8.531 8.270 0.138 0.000 0.441 85 P HA 0.196 4.632 4.420 0.026 0.000 0.277 85 P C -1.085 176.277 177.300 0.103 0.000 1.240 85 P CA -0.910 62.209 63.100 0.031 0.000 0.798 85 P CB 0.900 32.599 31.700 -0.002 0.000 0.979 86 G N -1.180 107.668 108.800 0.079 0.000 2.343 86 G HA2 -0.059 3.936 3.960 0.058 0.000 0.298 86 G HA3 -0.059 4.193 3.960 0.280 -0.123 0.298 86 G C -1.538 173.354 174.900 -0.014 0.000 1.644 86 G CA 0.123 45.297 45.100 0.125 0.000 0.958 86 G HN -0.272 7.910 8.290 -0.001 0.107 0.702 87 Q N -1.253 118.498 119.800 -0.082 0.000 2.282 87 Q HA 0.014 4.036 4.340 -0.799 -0.161 0.206 87 Q C 0.135 176.042 176.000 -0.155 0.000 0.878 87 Q CA -0.422 55.163 55.803 -0.363 0.000 0.944 87 Q CB 1.155 29.736 28.738 -0.261 0.000 1.100 87 Q HN 0.163 8.420 8.270 -0.021 0.000 0.509 88 E N 0.001 120.312 120.200 0.185 0.000 2.392 88 E HA -0.042 4.408 4.350 0.167 0.000 0.256 88 E C -0.042 176.843 176.600 0.475 0.000 1.145 88 E CA -0.120 56.440 56.400 0.265 0.000 0.929 88 E CB 0.653 30.485 29.700 0.221 0.000 0.998 88 E HN -0.507 7.946 8.360 0.232 0.046 0.442 89 E N -0.407 119.983 120.200 0.316 0.000 2.106 89 E HA -0.346 4.214 4.350 0.349 0.000 0.192 89 E C -0.335 176.424 176.600 0.265 0.000 0.984 89 E CA 2.800 59.374 56.400 0.289 0.000 0.806 89 E CB 0.566 30.366 29.700 0.167 0.000 0.750 89 E HN 0.458 8.955 8.360 0.228 0.000 0.458 90 Q N -4.342 115.567 119.800 0.182 0.000 2.377 90 Q HA 0.878 5.420 4.340 0.008 -0.198 0.279 90 Q C -1.443 174.461 176.000 -0.160 0.000 1.049 90 Q CA -1.930 53.868 55.803 -0.008 0.000 0.825 90 Q CB 4.018 32.703 28.738 -0.088 0.000 1.401 90 Q HN -0.672 7.706 8.270 0.181 0.000 0.404 91 V N -6.089 113.583 119.914 -0.404 0.000 3.078 91 V HA 0.425 4.519 4.120 -0.043 0.000 0.311 91 V C -2.577 173.425 176.094 -0.154 0.000 1.138 91 V CA -2.219 59.921 62.300 -0.267 0.000 1.007 91 V CB 3.483 34.978 31.823 -0.547 0.000 1.045 91 V HN 0.096 8.016 8.190 -0.450 0.000 0.432 92 F N -0.134 119.904 119.950 0.146 0.000 2.458 92 F HA 0.767 5.480 4.527 0.043 -0.161 0.330 92 F C -0.196 175.833 175.800 0.381 0.000 1.082 92 F CA -1.532 56.551 58.000 0.139 0.000 0.995 92 F CB 2.881 41.897 39.000 0.027 0.000 1.170 92 F HN -0.011 8.585 8.300 0.493 0.000 0.478 93 F N -2.448 117.636 119.950 0.223 0.000 2.662 93 F HA 0.684 5.323 4.527 0.048 -0.082 0.312 93 F C -2.527 173.251 175.800 -0.037 0.000 1.113 93 F CA -1.944 56.030 58.000 -0.043 0.000 0.951 93 F CB 3.294 41.928 39.000 -0.611 0.000 1.344 93 F HN 0.554 8.664 8.300 -0.316 0.000 0.462 94 D N -1.091 119.344 120.400 0.058 0.000 2.527 94 D HA 0.571 5.274 4.640 -0.095 -0.120 0.233 94 D C -1.210 175.141 176.300 0.086 0.000 1.063 94 D CA -0.801 53.202 54.000 0.006 0.000 0.880 94 D CB 4.574 45.382 40.800 0.014 0.000 1.457 94 D HN 0.389 8.822 8.370 0.105 0.000 0.475 95 V N 1.212 121.153 119.914 0.045 0.000 2.350 95 V HA 0.418 4.707 4.120 -0.021 -0.181 0.276 95 V C -1.152 174.925 176.094 -0.028 0.000 1.028 95 V CA -0.625 61.667 62.300 -0.013 0.000 0.860 95 V CB 0.389 32.166 31.823 -0.077 0.000 0.990 95 V HN 0.265 8.469 8.190 0.024 0.000 0.453 96 M N 6.615 126.195 119.600 -0.033 0.000 2.535 96 M HA 0.648 5.311 4.480 -0.018 -0.193 0.314 96 M C -1.414 174.864 176.300 -0.037 0.000 1.153 96 M CA -1.707 53.580 55.300 -0.023 0.000 0.924 96 M CB 5.173 37.772 32.600 -0.002 0.000 1.710 96 M HN 0.546 8.815 8.290 -0.034 0.000 0.451 97 A N 1.233 124.031 122.820 -0.036 0.000 2.546 97 A HA -0.060 4.366 4.320 -0.054 -0.138 0.243 97 A C -1.549 176.020 177.584 -0.025 0.000 1.063 97 A CA 0.289 52.302 52.037 -0.040 0.000 0.757 97 A CB 0.594 19.571 19.000 -0.040 0.000 0.991 97 A HN 0.482 8.613 8.150 -0.031 0.000 0.503 98 D N 5.823 126.209 120.400 -0.023 0.000 2.485 98 D HA 0.217 4.852 4.640 -0.009 0.000 0.229 98 D C -0.697 175.596 176.300 -0.012 0.000 1.101 98 D CA -1.261 52.731 54.000 -0.013 0.000 0.906 98 D CB 0.475 41.269 40.800 -0.011 0.000 1.019 98 D HN -0.407 7.945 8.370 -0.029 0.000 0.516 99 G N 3.095 111.889 108.800 -0.009 0.000 2.721 99 G HA2 -0.384 3.573 3.960 -0.005 0.000 0.686 99 G HA3 -0.384 3.573 3.960 -0.006 0.000 0.686 99 G C -0.976 173.918 174.900 -0.010 0.000 1.236 99 G CA -0.633 44.462 45.100 -0.007 0.000 0.786 99 G HN -0.257 8.380 8.290 -0.008 -0.352 0.616 100 N N 2.030 120.726 118.700 -0.007 0.000 2.458 100 N HA -0.052 4.886 4.740 -0.012 -0.206 0.258 100 N C -0.935 174.569 175.510 -0.009 0.000 1.219 100 N CA 0.697 53.742 53.050 -0.009 0.000 0.902 100 N CB 0.595 39.079 38.487 -0.005 0.000 1.076 100 N HN 0.141 8.518 8.380 -0.005 0.000 0.455 101 Q N 2.006 121.798 119.800 -0.014 0.000 2.377 101 Q HA 0.185 4.521 4.340 -0.006 0.000 0.279 101 Q C -2.264 173.728 176.000 -0.015 0.000 1.049 101 Q CA -0.947 54.848 55.803 -0.014 0.000 0.825 101 Q CB 4.711 33.435 28.738 -0.024 0.000 1.401 101 Q HN 0.331 8.591 8.270 -0.017 0.000 0.404 102 D N 1.563 121.960 120.400 -0.005 0.000 2.303 102 D HA 0.364 4.998 4.640 -0.010 0.000 0.236 102 D C -0.087 176.216 176.300 0.004 0.000 1.068 102 D CA -0.400 53.598 54.000 -0.003 0.000 0.830 102 D CB 0.910 41.713 40.800 0.006 0.000 1.109 102 D HN 0.129 8.500 8.370 0.001 0.000 0.496 103 I N -0.234 120.332 120.570 -0.006 0.000 2.910 103 I HA 0.218 4.419 4.170 0.050 0.000 0.310 103 I C -0.642 175.498 176.117 0.039 0.000 1.043 103 I CA -2.019 59.291 61.300 0.018 0.000 1.053 103 I CB 2.175 40.132 38.000 -0.073 0.000 1.242 103 I HN -0.296 7.903 8.210 -0.019 0.000 0.452 104 A N 1.988 124.852 122.820 0.073 0.000 2.407 104 A HA 0.382 4.656 4.320 -0.076 0.000 0.248 104 A C -1.916 175.677 177.584 0.015 0.000 1.082 104 A CA -1.598 50.395 52.037 -0.073 0.000 0.785 104 A CB -0.572 18.119 19.000 -0.516 0.000 1.020 104 A HN 0.346 8.582 8.150 0.143 0.000 0.489 105 P HA -0.006 4.454 4.420 0.067 0.000 0.266 105 P C -0.861 176.426 177.300 -0.022 0.000 1.195 105 P CA 0.319 63.425 63.100 0.009 0.000 0.768 105 P CB 0.308 31.993 31.700 -0.024 0.000 0.838 106 G N 1.285 110.116 108.800 0.052 0.000 2.341 106 G HA2 -0.067 3.862 3.960 -0.053 0.000 0.293 106 G HA3 -0.067 3.791 3.960 -0.170 0.000 0.293 106 G C -2.363 172.534 174.900 -0.006 0.000 1.298 106 G CA -0.510 44.556 45.100 -0.056 0.000 0.868 106 G HN -0.365 7.996 8.290 0.118 0.000 0.540 107 E N 0.630 120.765 120.200 -0.109 0.000 2.200 107 E HA 0.304 4.687 4.350 0.056 0.000 0.283 107 E C -1.356 175.140 176.600 -0.173 0.000 1.015 107 E CA -0.764 55.607 56.400 -0.048 0.000 0.819 107 E CB 1.366 31.035 29.700 -0.053 0.000 1.081 107 E HN -0.005 8.269 8.360 -0.142 0.000 0.397 108 Y N 3.409 123.724 120.300 0.024 0.000 2.360 108 Y HA 0.290 5.003 4.550 0.078 -0.117 0.337 108 Y C 0.122 176.024 175.900 0.002 0.000 1.039 108 Y CA -0.238 57.903 58.100 0.068 0.000 1.109 108 Y CB 2.032 40.577 38.460 0.141 0.000 1.201 108 Y HN 0.374 8.832 8.280 0.296 0.000 0.458 109 R N 3.677 124.254 120.500 0.128 0.000 2.502 109 R HA 0.453 4.676 4.340 -0.196 0.000 0.300 109 R C -1.830 174.513 176.300 0.073 0.000 0.984 109 R CA -0.658 55.417 56.100 -0.042 0.000 0.882 109 R CB 2.588 32.862 30.300 -0.043 0.000 1.180 109 R HN 0.017 8.395 8.270 0.181 0.000 0.444 110 F N 0.277 120.236 119.950 0.015 0.000 2.664 110 F HA 0.846 5.513 4.527 -0.015 -0.149 0.317 110 F C -1.642 174.128 175.800 -0.050 0.000 1.108 110 F CA -2.573 55.417 58.000 -0.018 0.000 0.957 110 F CB 2.427 41.413 39.000 -0.023 0.000 1.365 110 F HN 0.015 7.931 8.300 -0.640 0.000 0.475 111 S N 1.090 116.936 115.700 0.243 0.000 2.519 111 S HA 0.337 4.825 4.470 0.031 0.000 0.309 111 S C -1.546 173.066 174.600 0.020 0.000 1.100 111 S CA -1.485 56.762 58.200 0.078 0.000 1.059 111 S CB 1.431 64.646 63.200 0.025 0.000 1.008 111 S HN 0.136 8.822 8.310 0.251 -0.226 0.478 112 V N 5.935 125.819 119.914 -0.050 0.000 2.513 112 V HA 0.503 4.583 4.120 -0.300 -0.140 0.299 112 V C -0.150 175.691 176.094 -0.421 0.000 1.035 112 V CA -1.452 60.713 62.300 -0.225 0.000 0.889 112 V CB 2.214 33.987 31.823 -0.084 0.000 0.988 112 V HN 0.334 8.500 8.190 -0.039 0.000 0.440 113 G N 5.024 113.288 108.800 -0.892 0.000 2.511 113 G HA2 0.417 3.911 3.960 -0.776 0.000 0.318 113 G HA3 0.417 3.418 3.960 -1.598 0.000 0.318 113 G C -2.317 171.487 174.900 -1.827 0.000 1.210 113 G CA -1.387 42.927 45.100 -1.309 0.000 0.969 113 G HN 0.343 7.983 8.290 -1.083 0.000 0.484 114 G N -3.134 104.783 108.800 -1.470 0.000 2.576 114 G HA2 0.621 4.006 3.960 -1.214 0.000 0.290 114 G HA3 0.621 4.215 3.960 -0.610 0.000 0.290 114 G C -2.867 171.861 174.900 -0.286 0.000 1.442 114 G CA 0.179 44.707 45.100 -0.953 0.000 0.792 114 G HN -0.271 7.396 8.290 -1.039 0.000 0.491 115 A N -2.579 120.281 122.820 0.068 0.000 2.612 115 A HA 0.292 4.688 4.320 0.126 0.000 0.293 115 A C -2.585 175.119 177.584 0.200 0.000 1.075 115 A CA -0.399 51.759 52.037 0.202 0.000 0.680 115 A CB 2.790 22.007 19.000 0.362 0.000 1.279 115 A HN 0.089 8.306 8.150 0.111 0.000 0.411 116 c N 0.417 119.074 118.600 0.095 0.000 2.341 116 c HA 0.340 4.990 4.570 -0.068 -0.121 0.338 116 c C 0.105 174.207 174.090 0.021 0.000 1.257 116 c CA -1.266 55.047 56.329 -0.027 0.000 1.883 116 c CB 0.561 42.973 42.510 -0.163 0.000 2.334 116 c HN 0.186 8.460 8.230 0.074 0.000 0.524 117 V N 6.436 126.348 119.914 -0.002 0.000 2.372 117 V HA 0.094 4.246 4.120 0.053 0.000 0.261 117 V C -1.549 174.562 176.094 0.029 0.000 1.055 117 V CA 0.140 62.457 62.300 0.029 0.000 0.930 117 V CB -0.045 31.788 31.823 0.017 0.000 1.031 117 V HN 0.495 8.646 8.190 -0.065 0.000 0.479 118 V N 9.748 129.683 119.914 0.034 0.000 2.417 118 V HA 0.391 4.539 4.120 0.045 0.000 0.291 118 V C -1.965 174.139 176.094 0.018 0.000 1.024 118 V CA -4.031 58.290 62.300 0.035 0.000 0.861 118 V CB 1.479 33.325 31.823 0.039 0.000 0.985 118 V HN 0.060 8.272 8.190 0.036 0.000 0.436 119 P HA 0.043 4.462 4.420 -0.002 0.000 0.267 119 P C -1.404 175.898 177.300 0.004 0.000 1.205 119 P CA 0.072 63.172 63.100 -0.001 0.000 0.765 119 P CB 0.408 32.101 31.700 -0.011 0.000 0.828 120 Q N 2.002 121.804 119.800 0.004 0.000 2.496 120 Q HA 0.276 4.619 4.340 0.006 0.000 0.286 120 Q C -0.606 175.395 176.000 0.001 0.000 1.103 120 Q CA -1.151 54.655 55.803 0.005 0.000 0.813 120 Q CB 2.583 31.326 28.738 0.008 0.000 1.444 120 Q HN 0.038 8.310 8.270 0.003 0.000 0.443 121 E N 0.671 120.872 120.200 0.002 0.000 2.199 121 E HA 0.285 4.634 4.350 -0.002 0.000 0.269 121 E C -0.879 175.721 176.600 0.000 0.000 0.899 121 E CA -0.704 55.695 56.400 -0.001 0.000 0.772 121 E CB 1.284 30.983 29.700 -0.001 0.000 1.155 121 E HN 0.214 8.575 8.360 0.003 0.000 0.408 122 K N 4.139 124.538 120.400 -0.001 0.000 2.367 122 K HA 0.144 4.465 4.320 0.001 0.000 0.263 122 K C -0.759 175.840 176.600 -0.001 0.000 1.000 122 K CA -0.275 56.012 56.287 -0.000 0.000 0.891 122 K CB 0.407 32.906 32.500 -0.001 0.000 1.117 122 K HN 0.139 8.388 8.250 -0.002 0.000 0.443 123 L N 4.460 125.683 121.223 0.000 0.000 2.371 123 L HA 0.066 4.405 4.340 -0.002 0.000 0.272 123 L C 0.352 177.223 176.870 0.000 0.000 1.124 123 L CA -0.565 54.275 54.840 -0.000 0.000 0.816 123 L CB 0.653 42.712 42.059 0.000 0.000 1.129 123 L HN 0.243 8.473 8.230 0.001 0.000 0.448 124 A N 2.892 125.712 122.820 -0.000 0.000 2.332 124 A HA 0.096 4.418 4.320 0.002 0.000 0.258 124 A C -0.432 177.154 177.584 0.003 0.000 1.087 124 A CA -0.574 51.464 52.037 0.001 0.000 0.802 124 A CB 0.808 19.808 19.000 0.000 0.000 1.042 124 A HN 0.040 8.189 8.150 -0.001 0.000 0.489 125 A N -0.310 122.513 122.820 0.006 0.000 2.548 125 A HA -0.050 4.274 4.320 0.007 0.000 0.247 125 A C 0.310 177.899 177.584 0.008 0.000 1.067 125 A CA 0.088 52.130 52.037 0.008 0.000 0.757 125 A CB 0.297 19.303 19.000 0.011 0.000 0.996 125 A HN 0.217 8.371 8.150 0.006 0.000 0.504 126 A N 3.566 126.390 122.820 0.007 0.000 2.498 126 A HA -0.030 4.292 4.320 0.003 0.000 0.239 126 A C -0.466 177.125 177.584 0.012 0.000 1.068 126 A CA 0.025 52.065 52.037 0.005 0.000 0.766 126 A CB 0.406 19.407 19.000 0.002 0.000 1.003 126 A HN 0.274 8.428 8.150 0.006 0.000 0.497 127 L N 2.344 123.575 121.223 0.013 0.000 2.319 127 L HA 0.240 4.600 4.340 0.033 0.000 0.281 127 L C -0.674 176.210 176.870 0.024 0.000 1.005 127 L CA -0.173 54.685 54.840 0.029 0.000 0.828 127 L CB 2.103 44.186 42.059 0.039 0.000 1.227 127 L HN -0.093 8.143 8.230 0.008 0.000 0.415 128 E N 7.214 127.419 120.200 0.008 0.000 2.001 128 E HA 0.008 4.318 4.350 -0.067 0.000 0.279 128 E C -1.232 175.317 176.600 -0.085 0.000 1.045 128 E CA -0.678 55.682 56.400 -0.067 0.000 0.833 128 E CB 0.385 30.023 29.700 -0.103 0.000 1.077 128 E HN 0.322 8.693 8.360 0.018 0.000 0.397 129 H N 6.365 125.347 119.070 -0.146 0.000 2.552 129 H HA 0.201 4.757 4.556 0.001 0.000 0.311 129 H C -0.520 174.738 175.328 -0.117 0.000 1.071 129 H CA -0.359 55.650 56.048 -0.065 0.000 1.307 129 H CB 0.795 30.556 29.762 -0.001 0.000 1.416 129 H HN 0.266 8.581 8.280 0.058 0.000 0.464 130 H N 7.895 126.774 119.070 -0.318 0.000 2.705 130 H HA 0.079 4.596 4.556 -0.066 0.000 0.291 130 H C -0.679 174.505 175.328 -0.240 0.000 1.085 130 H CA -0.800 55.135 56.048 -0.189 0.000 1.357 130 H CB 0.366 30.036 29.762 -0.155 0.000 1.419 130 H HN 0.349 8.485 8.280 -0.239 0.000 0.462 131 H N 6.054 125.123 119.070 -0.002 0.000 2.552 131 H HA 0.182 4.793 4.556 0.092 0.000 0.311 131 H C -0.556 174.877 175.328 0.176 0.000 1.071 131 H CA -0.465 55.651 56.048 0.113 0.000 1.307 131 H CB 0.749 30.638 29.762 0.212 0.000 1.416 131 H HN 0.336 8.751 8.280 0.226 0.000 0.464 132 H N 8.777 127.550 119.070 -0.494 0.000 2.761 132 H HA 0.084 4.480 4.556 -0.267 0.000 0.284 132 H C -0.961 174.113 175.328 -0.422 0.000 1.105 132 H CA -1.640 54.164 56.048 -0.407 0.000 1.352 132 H CB 0.521 30.031 29.762 -0.420 0.000 1.423 132 H HN 0.422 8.550 8.280 -0.254 0.000 0.464 133 H N 9.728 128.709 119.070 -0.148 0.000 2.723 133 H HA 0.071 4.621 4.556 -0.010 0.000 0.294 133 H C -1.227 174.135 175.328 0.057 0.000 1.079 133 H CA -0.011 56.038 56.048 0.001 0.000 1.411 133 H CB -0.100 29.758 29.762 0.160 0.000 1.439 133 H HN 0.401 8.803 8.280 0.204 0.000 0.474 134 H N 0.000 118.731 119.070 -0.565 0.000 2.539 134 H HA 0.000 4.284 4.556 -0.453 0.000 0.296 134 H CA 0.000 55.748 56.048 -0.499 0.000 1.023 134 H CB 0.000 29.409 29.762 -0.589 0.000 1.292 134 H HN 0.000 8.172 8.280 -0.180 0.000 0.496