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 1hv4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFAK EFTPDCQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1 V C 0.000 175.964 176.094 -0.217 0.000 1.182 1 V CA 0.000 62.164 62.300 -0.227 0.000 1.235 1 V CB 0.000 31.553 31.823 -0.449 0.000 1.184 2 H N 0.308 119.122 119.070 -0.427 0.000 2.481 2 H HA 0.450 5.007 4.556 0.001 0.000 0.333 2 H C -2.050 173.001 175.328 -0.460 0.000 1.066 2 H CA -0.508 55.360 56.048 -0.300 0.000 1.209 2 H CB 1.218 30.870 29.762 -0.183 0.000 1.445 2 H HN 0.654 8.934 8.280 0.000 0.000 0.488 3 W N 4.373 125.366 121.300 -0.512 0.000 2.329 3 W HA 0.232 4.892 4.660 0.001 0.000 0.312 3 W C 0.359 176.555 176.519 -0.537 0.000 1.054 3 W CA -0.780 56.305 57.345 -0.434 0.000 1.245 3 W CB 1.361 30.670 29.460 -0.252 0.000 1.255 3 W HN 0.562 8.742 8.180 0.000 0.000 0.436 4 S N 1.496 117.046 115.700 -0.250 0.000 2.573 4 S HA 0.314 4.785 4.470 0.003 0.000 0.277 4 S C 1.266 175.848 174.600 -0.030 0.000 1.346 4 S CA -0.035 58.079 58.200 -0.144 0.000 1.034 4 S CB 1.483 64.653 63.200 -0.050 0.000 0.879 4 S HN 0.699 9.009 8.310 0.000 0.000 0.528 5 A N 1.775 124.588 122.820 -0.012 0.000 2.024 5 A HA -0.126 4.196 4.320 0.003 0.000 0.220 5 A C 2.202 179.787 177.584 0.002 0.000 1.164 5 A CA 1.477 53.514 52.037 0.001 0.000 0.643 5 A CB -0.698 18.308 19.000 0.010 0.000 0.806 5 A HN 0.927 9.077 8.150 0.000 0.000 0.451 6 E N 0.300 120.504 120.200 0.007 0.000 2.086 6 E HA -0.148 4.204 4.350 0.003 0.000 0.190 6 E C 1.614 178.219 176.600 0.009 0.000 0.975 6 E CA 1.034 57.440 56.400 0.010 0.000 0.813 6 E CB -0.784 28.924 29.700 0.013 0.000 0.768 6 E HN 0.753 9.113 8.360 0.000 0.000 0.457 7 E N 1.454 121.668 120.200 0.023 0.000 2.086 7 E HA -0.212 4.139 4.350 0.003 0.000 0.200 7 E C 2.080 178.657 176.600 -0.037 0.000 1.012 7 E CA 1.635 58.062 56.400 0.045 0.000 0.812 7 E CB -0.063 29.747 29.700 0.183 0.000 0.743 7 E HN 0.263 8.623 8.360 0.000 0.000 0.453 8 K N 0.492 120.858 120.400 -0.055 0.000 2.002 8 K HA -0.213 4.109 4.320 0.003 0.000 0.209 8 K C 2.364 178.906 176.600 -0.096 0.000 1.048 8 K CA 1.269 57.464 56.287 -0.154 0.000 0.930 8 K CB -0.247 32.176 32.500 -0.129 0.000 0.714 8 K HN 0.150 8.400 8.250 0.000 0.000 0.438 9 Q N 1.110 120.889 119.800 -0.035 0.000 2.014 9 Q HA -0.231 4.111 4.340 0.003 0.000 0.207 9 Q C 2.146 178.165 176.000 0.031 0.000 0.993 9 Q CA 1.489 57.294 55.803 0.004 0.000 0.850 9 Q CB -0.073 28.674 28.738 0.015 0.000 0.916 9 Q HN 0.209 8.479 8.270 0.000 0.000 0.417 10 L N 0.587 121.829 121.223 0.032 0.000 2.021 10 L HA -0.253 4.089 4.340 0.003 0.000 0.215 10 L C 2.488 179.453 176.870 0.159 0.000 1.074 10 L CA 1.707 56.597 54.840 0.083 0.000 0.760 10 L CB -1.157 40.940 42.059 0.062 0.000 0.889 10 L HN 0.414 8.644 8.230 0.000 0.000 0.433 11 I N -0.538 120.037 120.570 0.009 0.000 2.162 11 I HA -0.270 3.902 4.170 0.003 0.000 0.238 11 I C 2.569 178.781 176.117 0.158 0.000 1.076 11 I CA 1.705 62.963 61.300 -0.071 0.000 1.353 11 I CB -0.492 37.162 38.000 -0.577 0.000 1.063 11 I HN 0.353 8.563 8.210 0.000 0.000 0.408 12 T N -1.127 113.459 114.554 0.054 0.000 2.833 12 T HA -0.073 4.279 4.350 0.003 0.000 0.269 12 T C 1.931 176.784 174.700 0.255 0.000 1.054 12 T CA 1.086 63.281 62.100 0.158 0.000 1.135 12 T CB -1.096 67.807 68.868 0.059 0.000 0.869 12 T HN 0.431 8.671 8.240 0.000 0.000 0.466 13 G N 1.704 110.620 108.800 0.195 0.000 2.464 13 G HA2 -0.074 3.888 3.960 0.003 0.000 0.214 13 G HA3 -0.074 3.888 3.960 0.003 0.000 0.214 13 G C 1.403 176.434 174.900 0.218 0.000 1.218 13 G CA 0.799 46.005 45.100 0.177 0.000 0.794 13 G HN 0.449 8.739 8.290 0.000 0.000 0.542 14 L N -0.060 121.309 121.223 0.244 0.000 2.081 14 L HA -0.063 4.279 4.340 0.003 0.000 0.212 14 L C 2.430 179.437 176.870 0.228 0.000 1.080 14 L CA 1.757 56.683 54.840 0.143 0.000 0.754 14 L CB -0.456 41.647 42.059 0.073 0.000 0.893 14 L HN 0.542 8.772 8.230 0.000 0.000 0.433 15 W N 0.149 121.577 121.300 0.213 0.000 2.318 15 W HA -0.243 4.418 4.660 0.002 0.000 0.313 15 W C 1.999 178.604 176.519 0.142 0.000 1.221 15 W CA 1.379 58.851 57.345 0.210 0.000 1.266 15 W CB -0.500 29.090 29.460 0.217 0.000 1.150 15 W HN 0.354 8.534 8.180 0.000 0.000 0.496 16 G N 0.681 109.530 108.800 0.081 0.000 2.462 16 G HA2 -0.316 3.646 3.960 0.003 0.000 0.220 16 G HA3 -0.316 3.646 3.960 0.003 0.000 0.220 16 G C 1.399 176.257 174.900 -0.070 0.000 1.121 16 G CA 1.274 46.342 45.100 -0.054 0.000 0.758 16 G HN 0.221 8.511 8.290 0.000 0.000 0.559 17 K N -0.292 120.137 120.400 0.048 0.000 2.186 17 K HA 0.172 4.493 4.320 0.003 0.000 0.202 17 K C 1.032 177.685 176.600 0.089 0.000 1.052 17 K CA -0.225 56.134 56.287 0.120 0.000 0.965 17 K CB -0.049 32.687 32.500 0.392 0.000 0.746 17 K HN 0.142 8.392 8.250 0.000 0.000 0.457 18 V N 3.371 123.340 119.914 0.092 0.000 2.625 18 V HA -0.107 4.015 4.120 0.003 0.000 0.305 18 V C 0.346 176.351 176.094 -0.149 0.000 1.055 18 V CA -0.022 62.300 62.300 0.037 0.000 1.209 18 V CB -0.062 31.685 31.823 -0.127 0.000 0.877 18 V HN 0.319 8.509 8.190 0.000 0.000 0.489 19 N N 4.897 123.550 118.700 -0.078 0.000 2.602 19 N HA 0.085 4.826 4.740 0.003 0.000 0.238 19 N C 0.968 176.434 175.510 -0.073 0.000 1.084 19 N CA 0.049 53.033 53.050 -0.110 0.000 0.952 19 N CB 1.419 39.832 38.487 -0.124 0.000 1.244 19 N HN 0.610 8.990 8.380 0.000 0.000 0.512 20 V N 2.533 122.386 119.914 -0.102 0.000 2.546 20 V HA -0.225 3.897 4.120 0.003 0.000 0.254 20 V C 1.973 178.066 176.094 -0.002 0.000 1.076 20 V CA 2.080 64.364 62.300 -0.028 0.000 1.087 20 V CB -1.110 30.717 31.823 0.007 0.000 0.674 20 V HN 0.488 8.678 8.190 0.000 0.000 0.470 21 A N 0.870 123.676 122.820 -0.023 0.000 1.845 21 A HA -0.202 4.119 4.320 0.003 0.000 0.215 21 A C 1.916 179.496 177.584 -0.008 0.000 1.195 21 A CA 2.172 54.199 52.037 -0.016 0.000 0.616 21 A CB -0.994 17.987 19.000 -0.032 0.000 0.832 21 A HN 0.573 8.723 8.150 0.000 0.000 0.443 22 D N -0.634 119.757 120.400 -0.015 0.000 2.097 22 D HA -0.098 4.544 4.640 0.003 0.000 0.197 22 D C 2.059 178.408 176.300 0.082 0.000 0.984 22 D CA 1.393 55.400 54.000 0.011 0.000 0.826 22 D CB -0.694 40.076 40.800 -0.049 0.000 0.973 22 D HN 0.431 8.801 8.370 0.000 0.000 0.460 23 C N 0.637 119.998 119.300 0.102 0.000 2.436 23 C HA -0.030 4.432 4.460 0.003 0.000 0.277 23 C C 2.826 177.819 174.990 0.006 0.000 1.241 23 C CA 1.055 60.117 59.018 0.073 0.000 1.721 23 C CB -1.278 26.498 27.740 0.059 0.000 2.043 23 C HN 0.474 8.704 8.230 0.000 0.000 0.472 24 G N 0.323 109.131 108.800 0.015 0.000 2.469 24 G HA2 -0.103 3.859 3.960 0.003 0.000 0.219 24 G HA3 -0.103 3.859 3.960 0.003 0.000 0.219 24 G C 1.841 176.749 174.900 0.013 0.000 1.150 24 G CA 1.252 46.361 45.100 0.015 0.000 0.763 24 G HN 0.645 8.935 8.290 0.000 0.000 0.561 25 A N 0.663 123.492 122.820 0.014 0.000 1.872 25 A HA 0.057 4.378 4.320 0.003 0.000 0.214 25 A C 2.158 179.744 177.584 0.004 0.000 1.187 25 A CA 2.081 54.125 52.037 0.012 0.000 0.614 25 A CB -0.477 18.528 19.000 0.008 0.000 0.826 25 A HN 0.379 8.529 8.150 0.000 0.000 0.442 26 E N 0.347 120.549 120.200 0.003 0.000 2.070 26 E HA -0.160 4.192 4.350 0.003 0.000 0.197 26 E C 2.003 178.580 176.600 -0.039 0.000 1.004 26 E CA 1.856 58.245 56.400 -0.018 0.000 0.805 26 E CB -0.433 29.250 29.700 -0.027 0.000 0.744 26 E HN 0.495 8.855 8.360 0.000 0.000 0.451 27 A N 0.254 123.051 122.820 -0.039 0.000 1.835 27 A HA -0.145 4.176 4.320 0.003 0.000 0.215 27 A C 2.270 179.856 177.584 0.003 0.000 1.199 27 A CA 1.556 53.574 52.037 -0.032 0.000 0.615 27 A CB -1.082 17.896 19.000 -0.035 0.000 0.838 27 A HN 0.369 8.519 8.150 0.000 0.000 0.444 28 L N -0.358 120.880 121.223 0.024 0.000 2.127 28 L HA -0.145 4.197 4.340 0.003 0.000 0.211 28 L C 2.728 179.601 176.870 0.006 0.000 1.089 28 L CA 1.904 56.767 54.840 0.039 0.000 0.757 28 L CB -0.526 41.564 42.059 0.051 0.000 0.899 28 L HN 0.417 8.647 8.230 0.000 0.000 0.434 29 A N -0.371 122.446 122.820 -0.005 0.000 1.835 29 A HA -0.248 4.074 4.320 0.003 0.000 0.215 29 A C 2.378 179.940 177.584 -0.036 0.000 1.199 29 A CA 1.923 53.950 52.037 -0.016 0.000 0.615 29 A CB -0.621 18.369 19.000 -0.016 0.000 0.838 29 A HN 0.439 8.589 8.150 0.000 0.000 0.444 30 R N -1.075 119.395 120.500 -0.050 0.000 2.117 30 R HA -0.178 4.164 4.340 0.003 0.000 0.243 30 R C 2.130 178.359 176.300 -0.118 0.000 1.143 30 R CA 1.536 57.583 56.100 -0.088 0.000 0.968 30 R CB -0.651 29.596 30.300 -0.088 0.000 0.863 30 R HN 0.533 8.803 8.270 0.000 0.000 0.444 31 L N 1.030 122.226 121.223 -0.046 0.000 1.994 31 L HA -0.169 4.172 4.340 0.003 0.000 0.208 31 L C 1.983 178.818 176.870 -0.058 0.000 1.071 31 L CA 1.689 56.527 54.840 -0.002 0.000 0.745 31 L CB -0.294 41.829 42.059 0.106 0.000 0.892 31 L HN 0.128 8.358 8.230 0.000 0.000 0.431 32 L N -0.946 120.262 121.223 -0.025 0.000 2.083 32 L HA -0.233 4.109 4.340 0.003 0.000 0.209 32 L C 2.490 179.310 176.870 -0.084 0.000 1.083 32 L CA 1.496 56.321 54.840 -0.024 0.000 0.752 32 L CB -0.575 41.493 42.059 0.015 0.000 0.899 32 L HN 0.310 8.540 8.230 0.000 0.000 0.433 33 I N -1.075 119.432 120.570 -0.104 0.000 2.286 33 I HA -0.198 3.973 4.170 0.003 0.000 0.245 33 I C 2.358 178.359 176.117 -0.192 0.000 1.104 33 I CA 0.819 62.049 61.300 -0.117 0.000 1.397 33 I CB -0.179 37.764 38.000 -0.095 0.000 1.072 33 I HN -0.019 8.191 8.210 0.000 0.000 0.417 34 V N -0.469 119.241 119.914 -0.341 0.000 2.407 34 V HA -0.187 3.935 4.120 0.003 0.000 0.245 34 V C 0.359 176.088 176.094 -0.608 0.000 1.041 34 V CA 1.298 63.270 62.300 -0.546 0.000 1.040 34 V CB -0.547 30.747 31.823 -0.881 0.000 0.671 34 V HN 0.300 8.490 8.190 0.000 0.000 0.455 35 Y N -0.446 119.652 120.300 -0.338 0.000 2.836 35 Y HA 0.401 4.952 4.550 0.002 0.000 0.359 35 Y C -1.662 173.740 175.900 -0.830 0.000 1.060 35 Y CA -3.653 53.940 58.100 -0.845 0.000 1.161 35 Y CB -0.236 37.563 38.460 -1.102 0.000 1.225 35 Y HN 0.200 8.480 8.280 0.000 0.000 0.621 36 P HA -0.271 4.149 4.420 0.000 0.000 0.220 36 P C 1.426 178.722 177.300 -0.006 0.000 1.155 36 P CA 2.515 65.574 63.100 -0.068 0.000 0.880 36 P CB -0.081 31.664 31.700 0.075 0.000 0.790 37 W N -0.025 121.355 121.300 0.133 0.000 2.364 37 W HA -0.179 4.483 4.660 0.002 0.000 0.281 37 W C 1.677 178.289 176.519 0.155 0.000 1.219 37 W CA 1.748 59.157 57.345 0.107 0.000 1.220 37 W CB -2.649 26.864 29.460 0.089 0.000 1.127 37 W HN -0.027 8.153 8.180 0.000 0.000 0.556 38 T N -1.555 112.891 114.554 -0.180 0.000 2.929 38 T HA -0.241 4.111 4.350 0.003 0.000 0.271 38 T C 1.573 176.411 174.700 0.229 0.000 1.085 38 T CA 1.665 63.829 62.100 0.107 0.000 1.125 38 T CB -0.677 68.187 68.868 -0.007 0.000 0.874 38 T HN 0.498 8.738 8.240 0.000 0.000 0.494 39 Q N 0.521 120.406 119.800 0.141 0.000 2.181 39 Q HA -0.102 4.240 4.340 0.003 0.000 0.205 39 Q C 2.537 178.578 176.000 0.068 0.000 0.980 39 Q CA 1.198 57.091 55.803 0.149 0.000 0.862 39 Q CB -0.286 28.506 28.738 0.090 0.000 0.905 39 Q HN 0.553 8.823 8.270 0.000 0.000 0.429 40 R N -0.009 120.497 120.500 0.010 0.000 2.117 40 R HA -0.172 4.169 4.340 0.003 0.000 0.243 40 R C 1.440 177.550 176.300 -0.317 0.000 1.143 40 R CA 1.422 57.422 56.100 -0.166 0.000 0.968 40 R CB -0.109 30.028 30.300 -0.271 0.000 0.863 40 R HN 0.229 8.499 8.270 0.000 0.000 0.444 41 F N -1.426 118.336 119.950 -0.314 0.000 2.748 41 F HA 0.025 4.554 4.527 0.003 0.000 0.299 41 F C 0.551 175.827 175.800 -0.874 0.000 1.154 41 F CA 0.522 58.179 58.000 -0.572 0.000 1.446 41 F CB 0.294 38.849 39.000 -0.741 0.000 1.112 41 F HN -0.065 8.235 8.300 0.000 0.000 0.584 42 F N -0.992 118.853 119.950 -0.174 0.000 2.881 42 F HA 0.135 4.663 4.527 0.002 0.000 0.343 42 F C 1.707 177.285 175.800 -0.370 0.000 1.233 42 F CA -0.438 57.206 58.000 -0.592 0.000 1.262 42 F CB -0.206 38.242 39.000 -0.920 0.000 0.980 42 F HN -0.124 8.176 8.300 0.000 0.000 0.506 43 S N -0.891 114.772 115.700 -0.062 0.000 2.419 43 S HA -0.213 4.259 4.470 0.003 0.000 0.233 43 S C 2.002 176.662 174.600 0.099 0.000 1.016 43 S CA 1.273 59.481 58.200 0.014 0.000 0.974 43 S CB -0.624 62.568 63.200 -0.014 0.000 0.786 43 S HN 0.440 8.750 8.310 0.000 0.000 0.492 44 S N 0.367 116.158 115.700 0.152 0.000 2.660 44 S HA 0.217 4.689 4.470 0.003 0.000 0.223 44 S C 0.764 175.700 174.600 0.560 0.000 0.963 44 S CA -0.301 58.079 58.200 0.299 0.000 0.932 44 S CB -1.097 62.293 63.200 0.316 0.000 0.775 44 S HN 0.656 8.966 8.310 0.000 0.000 0.531 45 F N 1.671 121.677 119.950 0.094 0.000 2.641 45 F HA 0.369 4.898 4.527 0.002 0.000 0.302 45 F C 1.896 177.722 175.800 0.044 0.000 1.098 45 F CA -0.361 57.676 58.000 0.062 0.000 1.318 45 F CB 0.126 39.155 39.000 0.049 0.000 1.035 45 F HN 0.512 8.812 8.300 0.000 0.000 0.551 46 G N 1.745 110.681 108.800 0.226 0.000 2.531 46 G HA2 -0.390 3.572 3.960 0.003 0.000 0.274 46 G HA3 -0.390 3.572 3.960 0.003 0.000 0.274 46 G C -0.268 174.701 174.900 0.115 0.000 1.159 46 G CA -0.113 45.066 45.100 0.132 0.000 0.969 46 G HN 0.391 8.681 8.290 0.000 0.000 0.554 47 N N 0.694 119.445 118.700 0.086 0.000 2.483 47 N HA 0.477 5.218 4.740 0.003 0.000 0.264 47 N C 0.612 176.169 175.510 0.078 0.000 1.197 47 N CA 0.395 53.486 53.050 0.069 0.000 0.927 47 N CB 0.164 38.679 38.487 0.047 0.000 1.065 47 N HN 0.584 8.964 8.380 0.000 0.000 0.461 48 L N 2.334 123.597 121.223 0.067 0.000 3.524 48 L HA 0.159 4.501 4.340 0.003 0.000 0.337 48 L C 1.182 178.078 176.870 0.043 0.000 1.330 48 L CA -0.144 54.733 54.840 0.061 0.000 0.966 48 L CB 0.069 42.174 42.059 0.075 0.000 1.395 48 L HN 0.537 8.767 8.230 0.000 0.000 0.616 49 S N 0.272 115.995 115.700 0.037 0.000 2.399 49 S HA -0.044 4.427 4.470 0.003 0.000 0.231 49 S C 0.887 175.500 174.600 0.022 0.000 1.022 49 S CA 1.338 59.556 58.200 0.029 0.000 0.983 49 S CB 0.156 63.371 63.200 0.026 0.000 0.803 49 S HN 0.631 8.941 8.310 0.000 0.000 0.480 50 S N -1.371 114.341 115.700 0.019 0.000 2.607 50 S HA 0.596 5.068 4.470 0.003 0.000 0.273 50 S C -2.659 171.945 174.600 0.006 0.000 1.148 50 S CA -1.250 56.957 58.200 0.011 0.000 0.833 50 S CB 1.366 64.571 63.200 0.009 0.000 1.130 50 S HN -0.084 8.226 8.310 0.000 0.000 0.470 51 P HA -0.131 4.289 4.420 0.000 0.000 0.211 51 P C 1.670 178.966 177.300 -0.006 0.000 1.181 51 P CA 2.202 65.296 63.100 -0.009 0.000 0.929 51 P CB -0.359 31.331 31.700 -0.015 0.000 0.789 52 T N -1.547 113.004 114.554 -0.005 0.000 2.849 52 T HA -0.161 4.191 4.350 0.003 0.000 0.270 52 T C 1.606 176.307 174.700 0.001 0.000 1.066 52 T CA 1.415 63.513 62.100 -0.004 0.000 1.130 52 T CB -0.875 67.990 68.868 -0.004 0.000 0.864 52 T HN 0.031 8.271 8.240 0.000 0.000 0.481 53 A N -0.073 122.751 122.820 0.006 0.000 2.119 53 A HA 0.238 4.559 4.320 0.003 0.000 0.216 53 A C 2.099 179.693 177.584 0.017 0.000 1.152 53 A CA 0.624 52.669 52.037 0.012 0.000 0.708 53 A CB -0.336 18.674 19.000 0.017 0.000 0.805 53 A HN 0.646 8.796 8.150 0.000 0.000 0.460 54 I N -0.686 119.893 120.570 0.014 0.000 2.628 54 I HA -0.071 4.100 4.170 0.003 0.000 0.255 54 I C 1.766 177.890 176.117 0.012 0.000 1.119 54 I CA 0.157 61.469 61.300 0.020 0.000 1.448 54 I CB -0.127 37.882 38.000 0.014 0.000 1.133 54 I HN 0.145 8.355 8.210 0.000 0.000 0.438 55 L N 0.956 122.180 121.223 0.002 0.000 2.043 55 L HA -0.162 4.179 4.340 0.003 0.000 0.212 55 L C 2.621 179.490 176.870 -0.001 0.000 1.075 55 L CA 2.349 57.188 54.840 -0.003 0.000 0.752 55 L CB -2.282 39.773 42.059 -0.007 0.000 0.891 55 L HN 0.282 8.512 8.230 0.000 0.000 0.432 56 G N -0.821 107.978 108.800 -0.000 0.000 2.403 56 G HA2 -0.241 3.721 3.960 0.003 0.000 0.216 56 G HA3 -0.241 3.721 3.960 0.003 0.000 0.216 56 G C 0.879 175.778 174.900 -0.003 0.000 1.154 56 G CA 0.054 45.152 45.100 -0.003 0.000 0.784 56 G HN 0.518 8.808 8.290 0.000 0.000 0.538 57 N N 1.724 120.428 118.700 0.006 0.000 2.332 57 N HA -0.004 4.738 4.740 0.003 0.000 0.274 57 N C -0.969 174.531 175.510 -0.017 0.000 1.351 57 N CA -0.573 52.480 53.050 0.005 0.000 0.875 57 N CB 1.257 39.766 38.487 0.037 0.000 1.140 57 N HN 0.070 8.450 8.380 0.000 0.000 0.489 58 P HA -0.156 4.264 4.420 0.000 0.000 0.226 58 P C 1.050 178.291 177.300 -0.098 0.000 1.153 58 P CA 0.935 64.003 63.100 -0.053 0.000 0.777 58 P CB 0.258 31.929 31.700 -0.048 0.000 0.794 59 M N -0.820 118.683 119.600 -0.163 0.000 2.287 59 M HA -0.041 4.441 4.480 0.003 0.000 0.266 59 M C 2.118 178.230 176.300 -0.314 0.000 1.079 59 M CA 0.979 56.055 55.300 -0.374 0.000 1.146 59 M CB -0.856 31.359 32.600 -0.642 0.000 1.374 59 M HN -0.150 8.140 8.290 0.000 0.000 0.435 60 V N 0.441 120.301 119.914 -0.090 0.000 2.270 60 V HA -0.261 3.860 4.120 0.003 0.000 0.245 60 V C 2.380 178.495 176.094 0.035 0.000 1.043 60 V CA 1.683 64.017 62.300 0.057 0.000 1.014 60 V CB -0.676 31.185 31.823 0.064 0.000 0.645 60 V HN 0.442 8.632 8.190 0.000 0.000 0.447 61 R N 0.228 120.728 120.500 0.000 0.000 2.091 61 R HA -0.163 4.178 4.340 0.003 0.000 0.238 61 R C 2.425 178.727 176.300 0.003 0.000 1.136 61 R CA 1.557 57.658 56.100 0.000 0.000 0.959 61 R CB -0.688 29.604 30.300 -0.013 0.000 0.856 61 R HN 0.549 8.819 8.270 0.000 0.000 0.437 62 A N 0.637 123.448 122.820 -0.015 0.000 1.845 62 A HA -0.252 4.069 4.320 0.003 0.000 0.215 62 A C 1.994 179.600 177.584 0.037 0.000 1.195 62 A CA 1.887 53.920 52.037 -0.007 0.000 0.616 62 A CB -0.889 18.085 19.000 -0.045 0.000 0.832 62 A HN 0.429 8.579 8.150 0.000 0.000 0.443 63 H N -0.345 118.706 119.070 -0.031 0.000 2.387 63 H HA -0.037 4.520 4.556 0.003 0.000 0.299 63 H C 2.124 177.496 175.328 0.074 0.000 1.099 63 H CA 1.797 57.876 56.048 0.051 0.000 1.315 63 H CB -0.567 29.262 29.762 0.112 0.000 1.380 63 H HN 0.375 8.655 8.280 0.000 0.000 0.513 64 G N 0.685 109.517 108.800 0.054 0.000 2.491 64 G HA2 -0.396 3.565 3.960 0.003 0.000 0.218 64 G HA3 -0.396 3.565 3.960 0.003 0.000 0.218 64 G C 1.644 176.543 174.900 -0.001 0.000 1.180 64 G CA 1.339 46.451 45.100 0.019 0.000 0.774 64 G HN 0.643 8.933 8.290 0.000 0.000 0.562 65 K N 0.312 120.717 120.400 0.009 0.000 2.148 65 K HA 0.097 4.418 4.320 0.003 0.000 0.204 65 K C 2.248 178.871 176.600 0.038 0.000 1.050 65 K CA 1.388 57.692 56.287 0.028 0.000 0.942 65 K CB -0.171 32.342 32.500 0.020 0.000 0.724 65 K HN 0.273 8.523 8.250 0.000 0.000 0.446 66 K N 1.031 121.425 120.400 -0.010 0.000 2.026 66 K HA -0.085 4.237 4.320 0.003 0.000 0.208 66 K C 2.001 178.606 176.600 0.008 0.000 1.048 66 K CA 1.334 57.616 56.287 -0.008 0.000 0.929 66 K CB -0.072 32.403 32.500 -0.042 0.000 0.713 66 K HN 0.065 8.315 8.250 0.000 0.000 0.439 67 V N 1.606 121.474 119.914 -0.077 0.000 2.332 67 V HA -0.257 3.865 4.120 0.003 0.000 0.248 67 V C 2.263 178.522 176.094 0.276 0.000 1.055 67 V CA 1.470 63.807 62.300 0.061 0.000 1.038 67 V CB -0.331 31.512 31.823 0.033 0.000 0.651 67 V HN 0.340 8.530 8.190 0.000 0.000 0.450 68 L N 0.765 122.123 121.223 0.224 0.000 2.093 68 L HA -0.111 4.231 4.340 0.003 0.000 0.208 68 L C 2.639 179.791 176.870 0.470 0.000 1.085 68 L CA 2.664 57.690 54.840 0.309 0.000 0.755 68 L CB -1.025 41.131 42.059 0.161 0.000 0.904 68 L HN 0.606 8.836 8.230 0.000 0.000 0.435 69 T N -3.593 111.170 114.554 0.348 0.000 3.035 69 T HA -0.108 4.243 4.350 0.003 0.000 0.268 69 T C 2.013 176.898 174.700 0.309 0.000 1.109 69 T CA 0.977 63.305 62.100 0.380 0.000 1.119 69 T CB -0.778 68.228 68.868 0.229 0.000 0.900 69 T HN 0.515 8.755 8.240 0.000 0.000 0.503 70 S N 1.219 117.083 115.700 0.274 0.000 2.383 70 S HA -0.041 4.430 4.470 0.003 0.000 0.227 70 S C 1.616 176.307 174.600 0.151 0.000 1.026 70 S CA 0.325 58.614 58.200 0.148 0.000 0.981 70 S CB -1.075 62.210 63.200 0.142 0.000 0.818 70 S HN 0.407 8.717 8.310 0.000 0.000 0.472 71 F N 2.904 122.919 119.950 0.109 0.000 2.333 71 F HA 0.155 4.683 4.527 0.002 0.000 0.300 71 F C 2.634 178.222 175.800 -0.352 0.000 1.083 71 F CA 0.494 58.465 58.000 -0.049 0.000 1.395 71 F CB -1.016 37.965 39.000 -0.032 0.000 1.056 71 F HN 0.387 8.687 8.300 0.000 0.000 0.529 72 G N -0.292 108.459 108.800 -0.082 0.000 2.442 72 G HA2 -0.227 3.734 3.960 0.003 0.000 0.219 72 G HA3 -0.227 3.734 3.960 0.003 0.000 0.219 72 G C 1.365 176.176 174.900 -0.147 0.000 1.141 72 G CA 1.137 46.136 45.100 -0.169 0.000 0.763 72 G HN 0.269 8.559 8.290 0.000 0.000 0.554 73 D N 0.872 121.228 120.400 -0.073 0.000 2.277 73 D HA 0.083 4.725 4.640 0.003 0.000 0.208 73 D C 2.677 178.928 176.300 -0.083 0.000 0.962 73 D CA 0.851 54.795 54.000 -0.092 0.000 0.865 73 D CB -0.119 40.584 40.800 -0.161 0.000 0.939 73 D HN 0.341 8.711 8.370 0.000 0.000 0.510 74 A N 1.032 123.810 122.820 -0.070 0.000 1.841 74 A HA -0.108 4.213 4.320 0.003 0.000 0.214 74 A C 2.470 179.889 177.584 -0.276 0.000 1.195 74 A CA 1.008 52.982 52.037 -0.105 0.000 0.611 74 A CB -0.858 18.018 19.000 -0.207 0.000 0.835 74 A HN 0.110 8.260 8.150 0.000 0.000 0.443 75 V N 0.402 120.070 119.914 -0.410 0.000 2.546 75 V HA -0.283 3.839 4.120 0.003 0.000 0.254 75 V C 2.472 178.373 176.094 -0.322 0.000 1.076 75 V CA 2.402 64.411 62.300 -0.485 0.000 1.087 75 V CB -0.838 30.551 31.823 -0.723 0.000 0.674 75 V HN 0.569 8.759 8.190 0.000 0.000 0.470 76 K N 1.920 122.180 120.400 -0.232 0.000 2.059 76 K HA -0.182 4.139 4.320 0.003 0.000 0.212 76 K C 0.544 177.070 176.600 -0.124 0.000 1.050 76 K CA 1.994 58.202 56.287 -0.132 0.000 0.927 76 K CB -0.182 32.264 32.500 -0.091 0.000 0.714 76 K HN 0.843 9.093 8.250 0.000 0.000 0.447 77 N N -1.109 117.506 118.700 -0.142 0.000 2.751 77 N HA 0.117 4.859 4.740 0.003 0.000 0.234 77 N C -0.375 175.040 175.510 -0.158 0.000 1.403 77 N CA -0.142 52.834 53.050 -0.122 0.000 0.747 77 N CB -0.181 38.267 38.487 -0.065 0.000 1.326 77 N HN -0.081 8.299 8.380 0.000 0.000 0.532 78 L N -0.826 120.219 121.223 -0.296 0.000 2.671 78 L HA -0.106 4.236 4.340 0.003 0.000 0.236 78 L C 0.069 176.855 176.870 -0.140 0.000 1.178 78 L CA 1.129 55.692 54.840 -0.463 0.000 0.829 78 L CB -0.127 41.298 42.059 -1.056 0.000 0.956 78 L HN 0.494 8.724 8.230 0.000 0.000 0.455 79 D N -0.562 119.821 120.400 -0.029 0.000 2.892 79 D HA 0.118 4.759 4.640 0.003 0.000 0.291 79 D C 0.186 176.520 176.300 0.057 0.000 1.341 79 D CA 0.165 54.218 54.000 0.087 0.000 0.844 79 D CB 0.528 41.376 40.800 0.080 0.000 1.093 79 D HN 0.161 8.531 8.370 0.000 0.000 0.480 80 N N -0.354 118.374 118.700 0.046 0.000 1.975 80 N HA 0.101 4.842 4.740 0.003 0.000 0.220 80 N C 1.274 176.826 175.510 0.071 0.000 1.413 80 N CA -0.031 53.046 53.050 0.045 0.000 0.722 80 N CB 0.453 38.950 38.487 0.018 0.000 1.151 80 N HN -0.035 8.345 8.380 0.000 0.000 0.557 81 I N 0.537 121.156 120.570 0.082 0.000 2.151 81 I HA -0.320 3.852 4.170 0.003 0.000 0.243 81 I C 2.559 178.783 176.117 0.178 0.000 1.080 81 I CA 1.199 62.576 61.300 0.129 0.000 1.339 81 I CB -0.217 37.777 38.000 -0.010 0.000 1.039 81 I HN 0.217 8.427 8.210 0.000 0.000 0.409 82 K N 2.102 122.564 120.400 0.102 0.000 2.015 82 K HA -0.260 4.062 4.320 0.003 0.000 0.216 82 K C 1.631 178.298 176.600 0.112 0.000 1.052 82 K CA 2.688 59.033 56.287 0.097 0.000 0.937 82 K CB -0.641 31.906 32.500 0.078 0.000 0.719 82 K HN 0.375 8.625 8.250 0.000 0.000 0.446 83 N N 0.271 119.021 118.700 0.083 0.000 2.244 83 N HA -0.116 4.625 4.740 0.003 0.000 0.183 83 N C 1.583 177.116 175.510 0.040 0.000 1.016 83 N CA 1.940 55.022 53.050 0.053 0.000 0.866 83 N CB -0.476 38.031 38.487 0.032 0.000 0.980 83 N HN 0.560 8.940 8.380 0.000 0.000 0.430 84 T N -3.318 111.275 114.554 0.064 0.000 3.113 84 T HA 0.089 4.440 4.350 0.003 0.000 0.256 84 T C 0.757 175.341 174.700 -0.193 0.000 1.131 84 T CA 0.497 62.567 62.100 -0.050 0.000 1.074 84 T CB -0.275 68.558 68.868 -0.058 0.000 0.944 84 T HN 0.107 8.347 8.240 0.000 0.000 0.516 85 F N 0.151 120.064 119.950 -0.062 0.000 2.746 85 F HA 0.670 5.198 4.527 0.002 0.000 0.320 85 F C 2.184 177.955 175.800 -0.047 0.000 1.097 85 F CA -0.708 57.249 58.000 -0.072 0.000 1.195 85 F CB -0.027 38.903 39.000 -0.117 0.000 1.056 85 F HN 0.181 8.481 8.300 0.000 0.000 0.562 86 A N 0.506 123.387 122.820 0.102 0.000 1.892 86 A HA -0.287 4.035 4.320 0.003 0.000 0.218 86 A C 2.129 179.734 177.584 0.034 0.000 1.188 86 A CA 2.260 54.331 52.037 0.058 0.000 0.631 86 A CB -0.556 18.463 19.000 0.031 0.000 0.822 86 A HN 0.381 8.531 8.150 0.000 0.000 0.447 87 Q N -0.189 119.616 119.800 0.008 0.000 2.170 87 Q HA -0.017 4.324 4.340 0.003 0.000 0.203 87 Q C 1.656 177.669 176.000 0.022 0.000 0.976 87 Q CA 1.040 56.840 55.803 -0.004 0.000 0.858 87 Q CB -0.810 27.909 28.738 -0.030 0.000 0.907 87 Q HN 0.454 8.724 8.270 0.000 0.000 0.433 88 L N 1.004 122.259 121.223 0.054 0.000 2.109 88 L HA -0.007 4.335 4.340 0.003 0.000 0.207 88 L C 2.287 179.300 176.870 0.238 0.000 1.086 88 L CA 2.020 56.953 54.840 0.156 0.000 0.760 88 L CB -1.366 40.816 42.059 0.206 0.000 0.910 88 L HN 0.498 8.728 8.230 0.000 0.000 0.437 89 S N -1.219 114.568 115.700 0.147 0.000 2.387 89 S HA -0.209 4.262 4.470 0.003 0.000 0.226 89 S C 1.864 176.493 174.600 0.049 0.000 1.026 89 S CA 1.101 59.368 58.200 0.112 0.000 0.972 89 S CB -0.295 62.945 63.200 0.066 0.000 0.814 89 S HN 0.424 8.734 8.310 0.000 0.000 0.477 90 E N 1.309 121.513 120.200 0.006 0.000 2.070 90 E HA -0.190 4.161 4.350 0.003 0.000 0.197 90 E C 2.013 178.568 176.600 -0.076 0.000 1.004 90 E CA 1.809 58.175 56.400 -0.056 0.000 0.805 90 E CB -0.399 29.279 29.700 -0.038 0.000 0.744 90 E HN 0.724 9.084 8.360 0.000 0.000 0.451 91 L N -1.743 119.454 121.223 -0.044 0.000 2.072 91 L HA 0.030 4.371 4.340 0.003 0.000 0.205 91 L C 2.030 178.842 176.870 -0.097 0.000 1.079 91 L CA 1.814 56.600 54.840 -0.089 0.000 0.752 91 L CB -1.116 40.876 42.059 -0.113 0.000 0.906 91 L HN 0.055 8.285 8.230 0.000 0.000 0.436 92 H N -1.392 117.702 119.070 0.040 0.000 2.456 92 H HA -0.101 4.457 4.556 0.003 0.000 0.296 92 H C 2.210 177.606 175.328 0.113 0.000 1.079 92 H CA 1.673 57.804 56.048 0.139 0.000 1.322 92 H CB -0.026 29.895 29.762 0.264 0.000 1.388 92 H HN 0.590 8.870 8.280 0.000 0.000 0.538 93 C N -0.062 119.215 119.300 -0.038 0.000 2.664 93 C HA -0.009 4.452 4.460 0.003 0.000 0.285 93 C C 1.960 176.540 174.990 -0.684 0.000 1.386 93 C CA 0.507 59.180 59.018 -0.575 0.000 1.753 93 C CB -0.198 26.855 27.740 -1.144 0.000 2.115 93 C HN 0.516 8.746 8.230 0.000 0.000 0.577 94 D N 0.693 120.788 120.400 -0.509 0.000 2.194 94 D HA -0.017 4.625 4.640 0.003 0.000 0.204 94 D C 1.943 177.991 176.300 -0.419 0.000 0.964 94 D CA 0.982 54.704 54.000 -0.464 0.000 0.846 94 D CB -0.240 40.428 40.800 -0.220 0.000 0.962 94 D HN 0.456 8.826 8.370 0.000 0.000 0.490 95 K N 0.512 120.761 120.400 -0.251 0.000 2.118 95 K HA 0.069 4.391 4.320 0.003 0.000 0.214 95 K C 1.738 178.381 176.600 0.070 0.000 1.023 95 K CA 0.361 56.612 56.287 -0.060 0.000 0.948 95 K CB -0.587 31.891 32.500 -0.037 0.000 0.851 95 K HN -0.157 8.093 8.250 0.000 0.000 0.455 96 L N 0.911 122.174 121.223 0.067 0.000 2.141 96 L HA -0.037 4.304 4.340 0.003 0.000 0.209 96 L C 0.154 177.273 176.870 0.414 0.000 1.094 96 L CA 1.599 56.580 54.840 0.236 0.000 0.763 96 L CB -1.688 40.480 42.059 0.182 0.000 0.908 96 L HN 0.573 8.803 8.230 0.000 0.000 0.437 97 H N -2.721 116.472 119.070 0.206 0.000 2.880 97 H HA -0.097 4.461 4.556 0.003 0.000 0.304 97 H C 0.094 175.597 175.328 0.291 0.000 1.259 97 H CA 0.053 56.245 56.048 0.239 0.000 1.153 97 H CB -1.925 27.941 29.762 0.173 0.000 1.395 97 H HN 0.008 8.288 8.280 0.000 0.000 0.420 98 V N 0.796 120.877 119.914 0.278 0.000 2.655 98 V HA -0.034 4.087 4.120 0.003 0.000 0.300 98 V C 1.208 177.237 176.094 -0.109 0.000 1.044 98 V CA 0.110 62.401 62.300 -0.016 0.000 1.095 98 V CB 1.117 32.823 31.823 -0.195 0.000 0.952 98 V HN 0.429 8.619 8.190 0.000 0.000 0.485 99 D N 6.019 126.320 120.400 -0.164 0.000 2.390 99 D HA 0.123 4.764 4.640 0.003 0.000 0.249 99 D C -1.600 174.310 176.300 -0.651 0.000 1.144 99 D CA -1.488 52.336 54.000 -0.293 0.000 0.880 99 D CB 2.019 42.728 40.800 -0.153 0.000 1.182 99 D HN 0.260 8.630 8.370 0.000 0.000 0.451 100 P HA -0.186 4.234 4.420 0.000 0.000 0.218 100 P C 1.068 178.043 177.300 -0.542 0.000 1.150 100 P CA 0.816 63.397 63.100 -0.865 0.000 0.841 100 P CB 0.289 31.692 31.700 -0.495 0.000 0.784 101 E N -0.451 119.543 120.200 -0.343 0.000 2.171 101 E HA -0.203 4.148 4.350 0.003 0.000 0.197 101 E C 1.410 177.926 176.600 -0.140 0.000 0.997 101 E CA 1.276 57.569 56.400 -0.179 0.000 0.810 101 E CB -0.680 28.941 29.700 -0.132 0.000 0.738 101 E HN 0.412 8.772 8.360 0.000 0.000 0.467 102 N N -0.652 117.918 118.700 -0.216 0.000 2.354 102 N HA -0.071 4.670 4.740 0.003 0.000 0.179 102 N C 1.461 176.983 175.510 0.021 0.000 1.021 102 N CA 0.538 53.532 53.050 -0.092 0.000 0.887 102 N CB -0.167 38.267 38.487 -0.089 0.000 0.974 102 N HN 0.071 8.451 8.380 0.000 0.000 0.437 103 F N 1.411 121.347 119.950 -0.025 0.000 2.134 103 F HA -0.018 4.510 4.527 0.003 0.000 0.299 103 F C 2.520 178.332 175.800 0.020 0.000 1.097 103 F CA 0.749 58.739 58.000 -0.017 0.000 1.264 103 F CB -0.756 38.212 39.000 -0.054 0.000 1.001 103 F HN 0.024 8.324 8.300 0.000 0.000 0.479 104 R N 1.546 122.160 120.500 0.190 0.000 2.080 104 R HA -0.173 4.168 4.340 0.003 0.000 0.236 104 R C 2.236 178.599 176.300 0.106 0.000 1.137 104 R CA 1.594 57.767 56.100 0.123 0.000 0.943 104 R CB -1.100 29.236 30.300 0.061 0.000 0.846 104 R HN 0.329 8.599 8.270 0.000 0.000 0.431 105 L N 0.823 122.078 121.223 0.054 0.000 1.990 105 L HA -0.261 4.080 4.340 0.003 0.000 0.213 105 L C 2.688 179.656 176.870 0.162 0.000 1.072 105 L CA 1.440 56.301 54.840 0.034 0.000 0.755 105 L CB -0.729 41.238 42.059 -0.154 0.000 0.889 105 L HN 0.218 8.448 8.230 0.000 0.000 0.432 106 L N 0.395 121.723 121.223 0.174 0.000 2.017 106 L HA -0.097 4.244 4.340 0.003 0.000 0.208 106 L C 2.389 179.356 176.870 0.162 0.000 1.073 106 L CA 2.226 57.178 54.840 0.187 0.000 0.745 106 L CB -1.248 40.939 42.059 0.213 0.000 0.894 106 L HN 0.169 8.399 8.230 0.000 0.000 0.432 107 G N -1.092 107.816 108.800 0.180 0.000 2.469 107 G HA2 -0.317 3.644 3.960 0.003 0.000 0.219 107 G HA3 -0.317 3.644 3.960 0.003 0.000 0.219 107 G C 1.289 176.272 174.900 0.137 0.000 1.150 107 G CA 0.992 46.197 45.100 0.175 0.000 0.763 107 G HN 0.439 8.729 8.290 0.000 0.000 0.561 108 D N 0.463 120.945 120.400 0.137 0.000 2.097 108 D HA -0.053 4.588 4.640 0.003 0.000 0.195 108 D C 2.574 178.932 176.300 0.096 0.000 0.989 108 D CA 0.426 54.502 54.000 0.125 0.000 0.827 108 D CB -0.246 40.637 40.800 0.138 0.000 0.966 108 D HN 0.360 8.730 8.370 0.000 0.000 0.456 109 I N 0.966 121.597 120.570 0.102 0.000 2.163 109 I HA -0.229 3.943 4.170 0.003 0.000 0.243 109 I C 2.491 178.596 176.117 -0.021 0.000 1.085 109 I CA 0.541 61.867 61.300 0.044 0.000 1.347 109 I CB -0.160 37.873 38.000 0.054 0.000 1.044 109 I HN 0.103 8.313 8.210 0.000 0.000 0.408 110 L N 1.083 122.295 121.223 -0.018 0.000 2.021 110 L HA -0.273 4.069 4.340 0.003 0.000 0.215 110 L C 2.601 179.386 176.870 -0.143 0.000 1.074 110 L CA 2.199 56.980 54.840 -0.098 0.000 0.760 110 L CB -0.606 41.388 42.059 -0.108 0.000 0.889 110 L HN 0.211 8.441 8.230 0.000 0.000 0.433 111 I N 0.326 120.869 120.570 -0.045 0.000 2.127 111 I HA -0.339 3.832 4.170 0.003 0.000 0.241 111 I C 2.781 178.812 176.117 -0.142 0.000 1.075 111 I CA 1.480 62.764 61.300 -0.026 0.000 1.334 111 I CB -1.038 37.046 38.000 0.141 0.000 1.040 111 I HN 0.291 8.501 8.210 0.000 0.000 0.405 112 I N 0.204 120.725 120.570 -0.081 0.000 2.208 112 I HA -0.278 3.893 4.170 0.003 0.000 0.245 112 I C 2.650 178.634 176.117 -0.222 0.000 1.097 112 I CA 1.083 62.321 61.300 -0.104 0.000 1.363 112 I CB -0.459 37.507 38.000 -0.056 0.000 1.051 112 I HN 0.010 8.220 8.210 0.000 0.000 0.413 113 V N 1.164 120.922 119.914 -0.260 0.000 2.287 113 V HA -0.292 3.830 4.120 0.003 0.000 0.248 113 V C 2.434 178.221 176.094 -0.512 0.000 1.053 113 V CA 1.836 63.905 62.300 -0.386 0.000 1.027 113 V CB -0.497 31.127 31.823 -0.331 0.000 0.646 113 V HN 0.365 8.555 8.190 0.000 0.000 0.447 114 L N 0.033 120.939 121.223 -0.527 0.000 2.042 114 L HA -0.202 4.139 4.340 0.003 0.000 0.210 114 L C 2.726 179.173 176.870 -0.706 0.000 1.076 114 L CA 1.682 56.136 54.840 -0.644 0.000 0.749 114 L CB -0.862 40.545 42.059 -1.087 0.000 0.893 114 L HN 0.383 8.613 8.230 0.000 0.000 0.432 115 A N -0.095 122.206 122.820 -0.864 0.000 1.978 115 A HA -0.178 4.144 4.320 0.003 0.000 0.220 115 A C 2.417 179.914 177.584 -0.144 0.000 1.170 115 A CA 1.822 53.585 52.037 -0.458 0.000 0.636 115 A CB -0.569 18.356 19.000 -0.125 0.000 0.810 115 A HN 0.443 8.593 8.150 0.000 0.000 0.448 116 A N -1.881 120.830 122.820 -0.181 0.000 2.072 116 A HA 0.021 4.342 4.320 0.003 0.000 0.216 116 A C 1.790 179.398 177.584 0.039 0.000 1.156 116 A CA 1.122 53.110 52.037 -0.081 0.000 0.701 116 A CB -0.628 18.295 19.000 -0.130 0.000 0.816 116 A HN 0.757 8.907 8.150 0.000 0.000 0.458 117 H N -3.192 115.818 119.070 -0.101 0.000 2.520 117 H HA 0.158 4.715 4.556 0.002 0.000 0.279 117 H C 0.400 175.496 175.328 -0.386 0.000 0.990 117 H CA 0.506 56.418 56.048 -0.226 0.000 1.288 117 H CB 0.281 29.888 29.762 -0.258 0.000 1.446 117 H HN 0.536 8.816 8.280 0.000 0.000 0.538 118 F N 0.133 120.062 119.950 -0.035 0.000 2.661 118 F HA 0.391 4.920 4.527 0.003 0.000 0.306 118 F C 1.498 177.322 175.800 0.039 0.000 1.094 118 F CA 0.275 58.272 58.000 -0.005 0.000 1.254 118 F CB 0.077 39.078 39.000 0.001 0.000 1.040 118 F HN 0.106 8.406 8.300 0.000 0.000 0.562 119 A N 1.338 124.250 122.820 0.152 0.000 5.330 119 A HA -0.433 3.888 4.320 0.003 0.000 0.357 119 A C 1.998 179.686 177.584 0.174 0.000 1.623 119 A CA 2.379 54.490 52.037 0.123 0.000 0.744 119 A CB -1.263 17.776 19.000 0.066 0.000 1.497 119 A HN 0.432 8.582 8.150 0.000 0.000 0.422 120 K N 0.759 121.236 120.400 0.127 0.000 2.515 120 K HA -0.062 4.260 4.320 0.003 0.000 0.196 120 K C 1.677 178.363 176.600 0.142 0.000 1.038 120 K CA 1.251 57.610 56.287 0.120 0.000 0.967 120 K CB -0.087 32.459 32.500 0.077 0.000 0.780 120 K HN 0.734 8.984 8.250 0.000 0.000 0.483 121 E N 0.492 120.809 120.200 0.195 0.000 2.481 121 E HA -0.082 4.270 4.350 0.003 0.000 0.195 121 E C -0.280 176.465 176.600 0.241 0.000 1.047 121 E CA -0.001 56.523 56.400 0.206 0.000 0.867 121 E CB 0.146 29.999 29.700 0.255 0.000 0.858 121 E HN 0.093 8.453 8.360 0.000 0.000 0.513 122 F N 2.819 122.816 119.950 0.078 0.000 2.467 122 F HA 0.184 4.714 4.527 0.004 0.000 0.349 122 F C -0.023 175.797 175.800 0.032 0.000 1.182 122 F CA -0.697 57.314 58.000 0.019 0.000 1.279 122 F CB -0.278 38.724 39.000 0.004 0.000 1.626 122 F HN -0.145 8.155 8.300 0.000 0.000 0.596 123 T N 2.105 116.580 114.554 -0.131 0.000 2.860 123 T HA 0.188 4.540 4.350 0.003 0.000 0.299 123 T C -1.619 172.946 174.700 -0.225 0.000 1.045 123 T CA -1.393 60.636 62.100 -0.117 0.000 1.071 123 T CB 1.206 70.041 68.868 -0.056 0.000 0.985 123 T HN 0.197 8.437 8.240 0.000 0.000 0.537 124 P HA -0.122 4.298 4.420 0.000 0.000 0.216 124 P C 0.867 178.097 177.300 -0.117 0.000 1.157 124 P CA 1.394 64.430 63.100 -0.108 0.000 0.880 124 P CB -0.097 31.576 31.700 -0.046 0.000 0.791 125 D N -1.674 118.675 120.400 -0.085 0.000 2.123 125 D HA -0.170 4.472 4.640 0.003 0.000 0.196 125 D C 2.041 178.297 176.300 -0.073 0.000 0.992 125 D CA 0.904 54.870 54.000 -0.057 0.000 0.833 125 D CB -1.187 39.595 40.800 -0.030 0.000 0.954 125 D HN 0.155 8.525 8.370 0.000 0.000 0.455 126 C N 0.536 119.750 119.300 -0.144 0.000 2.432 126 C HA -0.148 4.314 4.460 0.003 0.000 0.277 126 C C 2.645 177.494 174.990 -0.234 0.000 1.249 126 C CA 1.178 60.105 59.018 -0.152 0.000 1.725 126 C CB -1.067 26.504 27.740 -0.283 0.000 2.028 126 C HN 0.364 8.594 8.230 0.000 0.000 0.477 127 Q N 0.482 119.931 119.800 -0.584 0.000 2.045 127 Q HA -0.198 4.143 4.340 0.003 0.000 0.206 127 Q C 2.296 178.303 176.000 0.011 0.000 0.991 127 Q CA 2.456 58.028 55.803 -0.384 0.000 0.851 127 Q CB -0.408 28.175 28.738 -0.258 0.000 0.911 127 Q HN 0.707 8.977 8.270 0.000 0.000 0.418 128 A N 0.811 123.622 122.820 -0.015 0.000 1.917 128 A HA -0.205 4.117 4.320 0.003 0.000 0.219 128 A C 2.328 179.955 177.584 0.071 0.000 1.182 128 A CA 2.051 54.108 52.037 0.033 0.000 0.633 128 A CB -1.190 17.811 19.000 0.002 0.000 0.819 128 A HN 0.634 8.784 8.150 0.000 0.000 0.448 129 A N -1.606 121.257 122.820 0.071 0.000 1.902 129 A HA -0.143 4.178 4.320 0.003 0.000 0.217 129 A C 1.949 179.535 177.584 0.003 0.000 1.181 129 A CA 1.491 53.557 52.037 0.049 0.000 0.623 129 A CB -0.820 18.174 19.000 -0.010 0.000 0.818 129 A HN 0.745 8.895 8.150 0.000 0.000 0.443 130 W N -0.274 121.082 121.300 0.094 0.000 2.418 130 W HA -0.052 4.610 4.660 0.003 0.000 0.292 130 W C 2.605 179.210 176.519 0.144 0.000 1.213 130 W CA 0.993 58.419 57.345 0.135 0.000 1.283 130 W CB -0.257 29.311 29.460 0.180 0.000 1.119 130 W HN 0.285 8.465 8.180 0.000 0.000 0.542 131 Q N 0.861 120.843 119.800 0.304 0.000 2.045 131 Q HA -0.267 4.075 4.340 0.003 0.000 0.206 131 Q C 2.057 178.150 176.000 0.156 0.000 0.991 131 Q CA 1.930 57.856 55.803 0.205 0.000 0.851 131 Q CB -0.850 27.971 28.738 0.139 0.000 0.911 131 Q HN 0.390 8.660 8.270 0.000 0.000 0.418 132 K N 0.273 120.745 120.400 0.120 0.000 2.009 132 K HA -0.206 4.116 4.320 0.003 0.000 0.210 132 K C 2.222 178.933 176.600 0.185 0.000 1.049 132 K CA 1.289 57.620 56.287 0.073 0.000 0.929 132 K CB -0.316 32.182 32.500 -0.003 0.000 0.714 132 K HN 0.080 8.330 8.250 0.000 0.000 0.440 133 L N 1.176 122.571 121.223 0.287 0.000 1.971 133 L HA -0.213 4.129 4.340 0.003 0.000 0.215 133 L C 2.186 179.162 176.870 0.177 0.000 1.072 133 L CA 1.631 56.611 54.840 0.233 0.000 0.758 133 L CB -0.841 41.150 42.059 -0.114 0.000 0.889 133 L HN 0.086 8.316 8.230 0.000 0.000 0.433 134 V N -0.164 119.899 119.914 0.248 0.000 2.317 134 V HA -0.401 3.721 4.120 0.003 0.000 0.251 134 V C 2.823 179.006 176.094 0.149 0.000 1.065 134 V CA 2.492 64.960 62.300 0.281 0.000 1.049 134 V CB -0.541 31.454 31.823 0.287 0.000 0.651 134 V HN 0.507 8.697 8.190 0.000 0.000 0.450 135 R N -1.267 119.303 120.500 0.117 0.000 2.062 135 R HA -0.062 4.280 4.340 0.003 0.000 0.229 135 R C 2.214 178.542 176.300 0.046 0.000 1.128 135 R CA 1.260 57.405 56.100 0.076 0.000 0.960 135 R CB -0.621 29.709 30.300 0.050 0.000 0.855 135 R HN 0.399 8.669 8.270 0.000 0.000 0.432 136 V N 0.912 120.846 119.914 0.033 0.000 2.720 136 V HA -0.176 3.946 4.120 0.003 0.000 0.256 136 V C 1.851 177.913 176.094 -0.053 0.000 1.082 136 V CA 1.434 63.743 62.300 0.015 0.000 1.101 136 V CB 0.062 31.936 31.823 0.085 0.000 0.693 136 V HN 0.132 8.322 8.190 0.000 0.000 0.479 137 V N 0.104 119.929 119.914 -0.149 0.000 2.302 137 V HA -0.072 4.050 4.120 0.003 0.000 0.243 137 V C 2.740 178.610 176.094 -0.374 0.000 1.036 137 V CA 1.686 63.723 62.300 -0.439 0.000 1.020 137 V CB -1.201 30.253 31.823 -0.616 0.000 0.657 137 V HN 0.564 8.754 8.190 0.000 0.000 0.453 138 A N -0.325 122.376 122.820 -0.199 0.000 1.978 138 A HA -0.319 4.003 4.320 0.003 0.000 0.220 138 A C 2.087 179.650 177.584 -0.035 0.000 1.170 138 A CA 2.405 54.351 52.037 -0.151 0.000 0.636 138 A CB -0.896 18.152 19.000 0.080 0.000 0.810 138 A HN 0.759 8.909 8.150 0.000 0.000 0.448 139 H N -0.582 118.449 119.070 -0.065 0.000 2.462 139 H HA 0.186 4.744 4.556 0.003 0.000 0.292 139 H C 2.054 177.367 175.328 -0.026 0.000 1.049 139 H CA 1.338 57.378 56.048 -0.013 0.000 1.334 139 H CB -0.047 29.706 29.762 -0.016 0.000 1.404 139 H HN 0.418 8.698 8.280 0.000 0.000 0.544 140 A N 0.049 122.841 122.820 -0.047 0.000 1.930 140 A HA 0.019 4.341 4.320 0.003 0.000 0.215 140 A C 2.318 179.845 177.584 -0.094 0.000 1.176 140 A CA 0.782 52.771 52.037 -0.080 0.000 0.632 140 A CB -0.451 18.450 19.000 -0.164 0.000 0.819 140 A HN 0.436 8.586 8.150 0.000 0.000 0.445 141 L N -0.833 120.261 121.223 -0.214 0.000 2.044 141 L HA -0.100 4.242 4.340 0.003 0.000 0.205 141 L C 3.008 179.943 176.870 0.108 0.000 1.075 141 L CA 0.848 55.551 54.840 -0.229 0.000 0.747 141 L CB -0.748 40.800 42.059 -0.852 0.000 0.903 141 L HN 0.463 8.693 8.230 0.000 0.000 0.435 142 A N 0.925 123.863 122.820 0.196 0.000 1.904 142 A HA -0.301 4.020 4.320 0.003 0.000 0.207 142 A C 1.922 179.736 177.584 0.384 0.000 1.231 142 A CA 2.285 54.553 52.037 0.386 0.000 0.655 142 A CB -0.828 18.216 19.000 0.073 0.000 0.875 142 A HN 0.543 8.693 8.150 0.000 0.000 0.478 143 R N -1.278 119.262 120.500 0.066 0.000 2.771 143 R HA -0.341 4.001 4.340 0.003 0.000 0.106 143 R C 1.488 177.879 176.300 0.153 0.000 0.463 143 R CA 2.816 58.936 56.100 0.033 0.000 0.247 143 R CB -1.528 28.739 30.300 -0.055 0.000 0.582 143 R HN 0.386 8.656 8.270 0.000 0.000 0.247 144 K N 0.105 120.583 120.400 0.130 0.000 2.520 144 K HA -0.157 4.165 4.320 0.003 0.000 0.198 144 K C 1.161 177.692 176.600 -0.115 0.000 1.045 144 K CA 1.925 58.195 56.287 -0.028 0.000 0.934 144 K CB -0.303 32.105 32.500 -0.152 0.000 0.766 144 K HN 0.746 8.996 8.250 0.000 0.000 0.483 145 Y N -2.038 118.253 120.300 -0.014 0.000 2.462 145 Y HA 0.174 4.725 4.550 0.002 0.000 0.261 145 Y C 0.961 176.798 175.900 -0.104 0.000 1.146 145 Y CA -0.288 57.766 58.100 -0.077 0.000 1.283 145 Y CB 0.439 38.817 38.460 -0.137 0.000 1.090 145 Y HN 0.084 8.364 8.280 0.000 0.000 0.526 146 H N 0.000 119.158 119.070 0.146 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.798 29.762 0.060 0.000 1.292 146 H HN 0.000 8.280 8.280 0.000 0.000 0.496