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 2ki3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQETLEQVH LTEDGGVVKT ILRKGEGGEE NAPKKGNEVT VHYVGKLESS DATA SEQUENCE GKVFDSSRER NVPFKFHLGQ GEVIKGWDIC VASMTKNEKC SVRLDSKYGY DATA SEQUENCE GEEGCGESIP GNSVLIFEIE LISFRE 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 M HA 0.000 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 0.345 120.548 120.200 0.005 0.000 2.405 2 E HA 0.111 4.464 4.350 0.004 0.000 0.214 2 E C -0.612 175.991 176.600 0.004 0.000 1.101 2 E CA -0.236 56.166 56.400 0.004 0.000 1.254 2 E CB -0.470 29.232 29.700 0.003 0.000 1.240 2 E HN 0.192 8.554 8.360 0.004 0.000 0.439 3 Q N -0.123 119.680 119.800 0.005 0.000 2.227 3 Q HA 0.223 4.566 4.340 0.005 0.000 0.245 3 Q C -0.353 175.651 176.000 0.006 0.000 0.926 3 Q CA -0.303 55.503 55.803 0.006 0.000 0.895 3 Q CB 0.742 29.484 28.738 0.007 0.000 1.230 3 Q HN -0.473 7.712 8.270 0.006 0.088 0.450 4 E N 2.422 122.626 120.200 0.006 0.000 3.388 4 E HA 0.185 4.539 4.350 0.007 0.000 0.214 4 E C -0.995 175.610 176.600 0.008 0.000 1.040 4 E CA -0.340 56.064 56.400 0.007 0.000 1.327 4 E CB 0.449 30.152 29.700 0.005 0.000 1.243 4 E HN 0.245 8.608 8.360 0.006 0.000 0.444 5 T N -0.892 113.668 114.554 0.009 0.000 2.893 5 T HA 0.177 4.533 4.350 0.010 0.000 0.291 5 T C -0.968 173.739 174.700 0.012 0.000 1.028 5 T CA -0.815 61.291 62.100 0.010 0.000 0.995 5 T CB 0.797 69.671 68.868 0.010 0.000 1.051 5 T HN -0.244 7.944 8.240 0.009 0.057 0.470 6 L N 4.077 125.308 121.223 0.014 0.000 2.331 6 L HA 0.390 4.740 4.340 0.017 0.000 0.268 6 L C -1.112 175.769 176.870 0.020 0.000 1.015 6 L CA -1.443 53.407 54.840 0.017 0.000 0.807 6 L CB 2.174 44.244 42.059 0.017 0.000 1.293 6 L HN 0.211 8.449 8.230 0.013 0.000 0.451 7 E N -0.769 119.445 120.200 0.024 0.000 2.314 7 E HA 0.329 4.695 4.350 0.027 0.000 0.272 7 E C -1.553 175.070 176.600 0.038 0.000 0.884 7 E CA -0.875 55.542 56.400 0.028 0.000 0.753 7 E CB 4.185 33.900 29.700 0.025 0.000 1.213 7 E HN 0.115 8.490 8.360 0.024 0.000 0.432 8 Q N 2.441 122.273 119.800 0.053 0.000 2.278 8 Q HA 0.142 4.518 4.340 0.061 0.000 0.257 8 Q C -0.884 175.188 176.000 0.120 0.000 0.928 8 Q CA -0.021 55.832 55.803 0.084 0.000 0.932 8 Q CB 1.387 30.195 28.738 0.116 0.000 1.221 8 Q HN 0.325 8.624 8.270 0.049 0.000 0.434 9 V N 5.574 125.558 119.914 0.116 0.000 2.409 9 V HA 0.250 4.451 4.120 0.135 0.000 0.290 9 V C -1.818 174.363 176.094 0.145 0.000 1.017 9 V CA -1.565 60.809 62.300 0.123 0.000 0.841 9 V CB 1.457 33.315 31.823 0.058 0.000 1.003 9 V HN 0.997 9.232 8.190 0.074 0.000 0.426 10 H N 7.238 126.292 119.070 -0.027 0.000 2.819 10 H HA -0.064 4.463 4.556 -0.049 0.000 0.303 10 H C -0.589 174.704 175.328 -0.058 0.000 1.058 10 H CA 0.283 56.304 56.048 -0.044 0.000 1.471 10 H CB 0.232 29.971 29.762 -0.039 0.000 1.480 10 H HN 0.448 8.932 8.280 0.340 0.000 0.517 11 L N 5.049 126.261 121.223 -0.019 0.000 2.056 11 L HA -0.065 4.256 4.340 -0.031 0.000 0.207 11 L C 0.664 177.489 176.870 -0.075 0.000 1.078 11 L CA 1.640 56.442 54.840 -0.063 0.000 0.749 11 L CB 0.079 42.059 42.059 -0.131 0.000 0.901 11 L HN 0.342 8.425 8.230 -0.083 0.097 0.433 12 T N -2.684 111.810 114.554 -0.100 0.000 2.893 12 T HA 0.115 4.434 4.350 -0.052 0.000 0.293 12 T C 0.868 175.565 174.700 -0.005 0.000 1.027 12 T CA -1.509 60.539 62.100 -0.087 0.000 0.988 12 T CB 1.729 70.468 68.868 -0.214 0.000 1.043 12 T HN -0.670 7.499 8.240 -0.117 0.000 0.461 13 E N 6.755 126.967 120.200 0.020 0.000 2.265 13 E HA -0.244 4.144 4.350 0.062 0.000 0.196 13 E C -0.241 176.393 176.600 0.056 0.000 0.996 13 E CA 2.306 58.731 56.400 0.043 0.000 0.832 13 E CB -0.718 28.996 29.700 0.023 0.000 0.756 13 E HN 0.556 8.922 8.360 0.009 0.000 0.491 14 D N -0.732 119.700 120.400 0.053 0.000 2.263 14 D HA -0.200 4.483 4.640 0.072 0.000 0.208 14 D C 1.015 177.357 176.300 0.069 0.000 0.971 14 D CA 1.173 55.222 54.000 0.081 0.000 0.867 14 D CB 0.446 41.346 40.800 0.165 0.000 0.929 14 D HN -0.755 7.599 8.370 0.040 0.040 0.492 15 G N -1.764 107.054 108.800 0.031 0.000 2.141 15 G HA2 -0.270 3.684 3.960 -0.010 0.000 0.242 15 G HA3 -0.270 3.712 3.960 0.035 0.000 0.242 15 G C 0.082 174.950 174.900 -0.054 0.000 0.982 15 G CA 0.208 45.309 45.100 0.002 0.000 0.662 15 G HN -0.031 8.109 8.290 0.010 0.156 0.527 16 G N -1.279 107.467 108.800 -0.090 0.000 2.551 16 G HA2 -0.033 3.941 3.960 0.023 0.000 0.216 16 G HA3 -0.033 3.907 3.960 -0.034 0.000 0.216 16 G C -1.439 173.272 174.900 -0.315 0.000 1.137 16 G CA -0.198 44.836 45.100 -0.110 0.000 0.798 16 G HN 0.275 8.461 8.290 -0.103 0.042 0.536 17 V N -0.106 119.570 119.914 -0.397 0.000 2.623 17 V HA 0.637 4.787 4.120 -0.283 -0.200 0.304 17 V C -1.852 174.089 176.094 -0.255 0.000 1.054 17 V CA -1.348 60.748 62.300 -0.340 0.000 0.882 17 V CB 2.835 34.402 31.823 -0.427 0.000 1.002 17 V HN -0.630 7.335 8.190 -0.376 0.000 0.424 18 V N 6.113 125.897 119.914 -0.216 0.000 2.567 18 V HA 0.326 4.503 4.120 -0.209 -0.183 0.298 18 V C -1.976 174.046 176.094 -0.119 0.000 1.047 18 V CA -0.988 61.174 62.300 -0.231 0.000 0.880 18 V CB 3.505 35.073 31.823 -0.424 0.000 1.009 18 V HN 0.028 8.110 8.190 -0.181 0.000 0.429 19 K N 8.025 128.387 120.400 -0.064 0.000 2.123 19 K HA 0.713 5.241 4.320 -0.008 -0.214 0.259 19 K C -1.580 175.021 176.600 0.002 0.000 0.960 19 K CA -2.526 53.752 56.287 -0.015 0.000 0.872 19 K CB 3.540 36.042 32.500 0.004 0.000 1.079 19 K HN 0.802 9.017 8.250 -0.058 0.000 0.440 20 T N 7.421 121.983 114.554 0.013 0.000 2.809 20 T HA 0.430 4.940 4.350 0.026 -0.145 0.284 20 T C -0.790 173.925 174.700 0.026 0.000 0.992 20 T CA -0.752 61.361 62.100 0.021 0.000 0.957 20 T CB 1.857 70.735 68.868 0.016 0.000 0.942 20 T HN 0.348 8.599 8.240 0.018 0.000 0.439 21 I N 7.739 128.326 120.570 0.028 0.000 2.680 21 I HA -0.296 3.892 4.170 0.030 0.000 0.286 21 I C -0.316 175.816 176.117 0.025 0.000 1.144 21 I CA 0.165 61.481 61.300 0.027 0.000 1.370 21 I CB -2.666 35.350 38.000 0.026 0.000 1.420 21 I HN 0.556 8.783 8.210 0.029 0.000 0.540 22 L N 8.195 129.434 121.223 0.027 0.000 2.356 22 L HA 0.191 4.543 4.340 0.020 0.000 0.193 22 L C 0.253 177.137 176.870 0.022 0.000 1.087 22 L CA 1.588 56.442 54.840 0.023 0.000 0.817 22 L CB 1.099 43.173 42.059 0.025 0.000 1.035 22 L HN -0.001 8.247 8.230 0.031 0.000 0.482 23 R N -1.495 119.021 120.500 0.026 0.000 2.467 23 R HA 0.160 4.512 4.340 0.019 0.000 0.299 23 R C -1.710 174.606 176.300 0.027 0.000 1.120 23 R CA -2.563 53.551 56.100 0.023 0.000 0.940 23 R CB 0.986 31.299 30.300 0.022 0.000 1.161 23 R HN 0.270 8.559 8.270 0.031 0.000 0.506 24 K N 4.907 125.322 120.400 0.024 0.000 2.448 24 K HA -0.176 4.426 4.320 0.030 -0.264 0.278 24 K C 0.150 176.767 176.600 0.027 0.000 1.009 24 K CA 0.858 57.160 56.287 0.026 0.000 0.995 24 K CB 0.297 32.810 32.500 0.022 0.000 0.917 24 K HN 0.417 8.679 8.250 0.021 0.000 0.481 25 G N 4.606 113.425 108.800 0.033 0.000 3.387 25 G HA2 0.379 4.403 3.960 0.029 0.000 0.195 25 G HA3 0.379 4.566 3.960 0.044 -0.201 0.195 25 G C -0.467 174.452 174.900 0.031 0.000 1.853 25 G CA -0.262 44.859 45.100 0.035 0.000 0.879 25 G HN 0.515 9.356 8.290 0.036 -0.530 0.651 26 E N 0.620 120.843 120.200 0.038 0.000 2.034 26 E HA 0.025 4.391 4.350 0.027 0.000 0.192 26 E C 0.701 177.321 176.600 0.033 0.000 0.963 26 E CA 0.769 57.190 56.400 0.034 0.000 0.831 26 E CB 1.626 31.351 29.700 0.042 0.000 0.801 26 E HN 0.009 8.397 8.360 0.048 0.000 0.463 27 G N -0.001 108.823 108.800 0.040 0.000 3.380 27 G HA2 -0.204 3.777 3.960 0.036 0.000 0.685 27 G HA3 -0.204 3.773 3.960 0.029 0.000 0.685 27 G C -1.150 173.770 174.900 0.034 0.000 1.136 27 G CA -0.183 44.938 45.100 0.035 0.000 1.011 27 G HN -0.260 8.233 8.290 0.049 -0.174 0.471 28 G N 1.696 110.517 108.800 0.036 0.000 2.335 28 G HA2 -0.080 3.896 3.960 0.027 0.000 0.592 28 G HA3 -0.080 3.900 3.960 0.033 0.000 0.592 28 G C -0.894 174.030 174.900 0.041 0.000 1.442 28 G CA -0.505 44.615 45.100 0.034 0.000 0.976 28 G HN -0.821 7.479 8.290 0.037 0.012 0.652 29 E N 1.010 121.230 120.200 0.033 0.000 2.160 29 E HA -0.334 4.031 4.350 0.025 0.000 0.195 29 E C 1.348 177.983 176.600 0.058 0.000 0.991 29 E CA 2.659 59.079 56.400 0.033 0.000 0.810 29 E CB -0.094 29.619 29.700 0.022 0.000 0.742 29 E HN 0.614 8.991 8.360 0.027 0.000 0.466 30 E N -3.950 116.287 120.200 0.062 0.000 2.209 30 E HA -0.259 4.142 4.350 0.085 0.000 0.196 30 E C 0.204 176.882 176.600 0.129 0.000 0.993 30 E CA 1.563 58.011 56.400 0.081 0.000 0.819 30 E CB -0.283 29.449 29.700 0.054 0.000 0.745 30 E HN 0.561 8.924 8.360 0.048 0.026 0.477 31 N N -4.636 114.140 118.700 0.126 0.000 2.275 31 N HA 0.140 5.015 4.740 0.225 0.000 0.236 31 N C -1.558 174.076 175.510 0.207 0.000 1.154 31 N CA -0.990 52.166 53.050 0.177 0.000 0.866 31 N CB 0.380 38.934 38.487 0.112 0.000 1.093 31 N HN -0.439 7.832 8.380 0.091 0.164 0.515 32 A N 0.844 123.746 122.820 0.136 0.000 2.295 32 A HA 0.450 4.779 4.320 0.016 0.000 0.318 32 A C -1.995 175.419 177.584 -0.284 0.000 1.134 32 A CA -2.569 49.465 52.037 -0.005 0.000 0.827 32 A CB 0.438 19.423 19.000 -0.026 0.000 1.136 32 A HN -0.343 7.701 8.150 0.134 0.186 0.493 33 P HA 0.041 3.318 4.420 -1.905 0.000 0.273 33 P C -1.834 175.067 177.300 -0.665 0.000 1.250 33 P CA -0.463 62.104 63.100 -0.888 0.000 0.793 33 P CB 0.644 32.094 31.700 -0.416 0.000 1.011 34 K N 0.315 120.316 120.400 -0.664 0.000 2.426 34 K HA 0.204 4.381 4.320 -0.238 0.000 0.254 34 K C -0.309 176.170 176.600 -0.201 0.000 0.936 34 K CA -2.096 54.000 56.287 -0.318 0.000 0.801 34 K CB 2.227 34.601 32.500 -0.211 0.000 1.139 34 K HN 0.144 7.892 8.250 -0.837 0.000 0.424 35 K N 2.778 123.105 120.400 -0.121 0.000 2.286 35 K HA -0.179 4.091 4.320 -0.083 0.000 0.256 35 K C 0.787 177.366 176.600 -0.034 0.000 0.999 35 K CA 0.149 56.394 56.287 -0.069 0.000 0.908 35 K CB -0.288 32.190 32.500 -0.036 0.000 0.981 35 K HN 0.386 8.570 8.250 -0.109 0.000 0.500 36 G N 2.494 111.295 108.800 0.002 0.000 2.372 36 G HA2 -0.526 3.465 3.960 0.051 0.000 0.297 36 G HA3 -0.526 3.445 3.960 0.019 0.000 0.297 36 G C -1.421 173.519 174.900 0.066 0.000 1.005 36 G CA 0.766 45.887 45.100 0.035 0.000 1.173 36 G HN 0.221 8.409 8.290 0.006 0.105 0.511 37 N N -2.214 116.546 118.700 0.102 0.000 2.710 37 N HA -0.044 4.797 4.740 0.169 0.000 0.257 37 N C -2.317 173.166 175.510 -0.045 0.000 1.140 37 N CA -0.956 52.151 53.050 0.096 0.000 0.953 37 N CB 3.312 41.818 38.487 0.032 0.000 1.664 37 N HN -0.430 8.002 8.380 0.087 0.000 0.497 38 E N 3.345 123.468 120.200 -0.127 0.000 2.238 38 E HA -0.182 3.499 4.350 -1.115 0.000 0.264 38 E C -1.346 175.106 176.600 -0.247 0.000 1.136 38 E CA 1.126 57.243 56.400 -0.472 0.000 0.929 38 E CB 0.097 29.645 29.700 -0.254 0.000 1.010 38 E HN 0.358 8.740 8.360 0.037 0.000 0.440 39 V N 3.927 123.637 119.914 -0.340 0.000 2.581 39 V HA 0.433 4.568 4.120 0.026 0.000 0.303 39 V C -1.894 174.173 176.094 -0.045 0.000 1.041 39 V CA -2.474 59.733 62.300 -0.156 0.000 0.907 39 V CB 2.474 34.117 31.823 -0.299 0.000 0.994 39 V HN 0.989 8.728 8.190 -0.557 0.117 0.442 40 T N 8.833 123.438 114.554 0.084 0.000 2.770 40 T HA 0.523 5.118 4.350 0.174 -0.142 0.283 40 T C -1.118 173.708 174.700 0.210 0.000 0.988 40 T CA -0.402 61.782 62.100 0.139 0.000 0.957 40 T CB 0.790 69.701 68.868 0.072 0.000 0.930 40 T HN 0.327 8.635 8.240 0.113 0.000 0.443 41 V N 1.343 121.431 119.914 0.289 0.000 3.182 41 V HA 0.542 4.806 4.120 0.240 0.000 0.308 41 V C -3.129 173.114 176.094 0.247 0.000 1.240 41 V CA -2.493 59.983 62.300 0.293 0.000 1.063 41 V CB 3.359 35.415 31.823 0.388 0.000 1.076 41 V HN 0.771 9.159 8.190 0.331 0.000 0.446 42 H N 0.672 119.803 119.070 0.102 0.000 2.679 42 H HA 0.380 4.831 4.556 -0.176 0.000 0.360 42 H C -2.510 172.821 175.328 0.006 0.000 1.105 42 H CA -1.932 54.091 56.048 -0.041 0.000 1.196 42 H CB 3.480 33.222 29.762 -0.033 0.000 1.636 42 H HN 0.241 8.695 8.280 0.290 0.000 0.531 43 Y N 0.626 120.486 120.300 -0.733 0.000 2.624 43 Y HA 0.836 5.286 4.550 -0.376 -0.126 0.334 43 Y C -2.628 172.897 175.900 -0.625 0.000 1.155 43 Y CA -2.121 55.653 58.100 -0.543 0.000 1.046 43 Y CB 2.806 41.045 38.460 -0.367 0.000 1.316 43 Y HN -0.482 6.968 8.280 -1.383 0.000 0.457 44 V N -4.022 115.757 119.914 -0.226 0.000 2.841 44 V HA 0.714 4.773 4.120 -0.377 -0.166 0.310 44 V C -1.646 174.123 176.094 -0.543 0.000 1.090 44 V CA -2.995 59.101 62.300 -0.340 0.000 0.930 44 V CB 3.770 35.419 31.823 -0.289 0.000 1.014 44 V HN 0.237 8.361 8.190 -0.110 0.000 0.425 45 G N 1.210 109.437 108.800 -0.955 0.000 2.367 45 G HA2 0.642 2.863 3.960 -2.899 0.000 0.314 45 G HA3 0.642 3.045 3.960 -2.643 -0.029 0.314 45 G C -2.691 171.348 174.900 -1.435 0.000 1.130 45 G CA -1.202 42.635 45.100 -2.107 0.000 0.864 45 G HN -0.032 7.806 8.290 -0.753 0.000 0.486 46 K N 3.216 122.974 120.400 -1.069 0.000 2.523 46 K HA 0.824 5.134 4.320 -0.258 -0.144 0.257 46 K C -1.912 174.640 176.600 -0.081 0.000 0.932 46 K CA -1.522 54.537 56.287 -0.380 0.000 0.812 46 K CB 4.027 36.378 32.500 -0.248 0.000 1.326 46 K HN 0.824 8.286 8.250 -1.313 0.000 0.433 47 L N 2.891 124.186 121.223 0.120 0.000 2.375 47 L HA 0.197 4.656 4.340 0.198 0.000 0.271 47 L C -0.430 176.488 176.870 0.080 0.000 1.107 47 L CA -0.460 54.475 54.840 0.157 0.000 0.806 47 L CB 2.020 44.184 42.059 0.175 0.000 1.146 47 L HN 0.328 8.648 8.230 0.150 0.000 0.447 48 E N 1.488 121.735 120.200 0.079 0.000 2.276 48 E HA -0.141 4.232 4.350 0.038 0.000 0.193 48 E C 1.130 177.756 176.600 0.044 0.000 0.983 48 E CA 2.193 58.623 56.400 0.051 0.000 0.861 48 E CB 0.008 29.737 29.700 0.049 0.000 0.817 48 E HN 0.572 8.993 8.360 0.102 0.000 0.485 49 S N -1.054 114.677 115.700 0.051 0.000 2.377 49 S HA -0.197 4.293 4.470 0.033 0.000 0.223 49 S C 1.206 175.826 174.600 0.034 0.000 1.030 49 S CA 2.496 60.720 58.200 0.039 0.000 0.970 49 S CB -0.098 63.126 63.200 0.040 0.000 0.830 49 S HN 0.277 8.627 8.310 0.067 0.000 0.473 50 S N -0.442 115.282 115.700 0.041 0.000 2.483 50 S HA 0.066 4.551 4.470 0.025 0.000 0.221 50 S C 0.313 174.933 174.600 0.033 0.000 1.030 50 S CA 1.170 59.391 58.200 0.034 0.000 0.925 50 S CB 0.744 63.965 63.200 0.035 0.000 0.795 50 S HN -0.389 7.953 8.310 0.054 0.000 0.511 51 G N -0.027 108.797 108.800 0.039 0.000 2.153 51 G HA2 -0.340 3.770 3.960 0.024 0.000 0.252 51 G HA3 -0.340 3.633 3.960 0.021 0.000 0.252 51 G C -1.172 173.745 174.900 0.028 0.000 0.994 51 G CA 0.540 45.657 45.100 0.028 0.000 0.698 51 G HN -0.495 7.729 8.290 0.049 0.096 0.521 52 K N -0.727 119.703 120.400 0.050 0.000 2.095 52 K HA 0.280 4.621 4.320 0.035 0.000 0.252 52 K C -0.990 175.656 176.600 0.077 0.000 0.977 52 K CA -1.433 54.889 56.287 0.059 0.000 0.900 52 K CB 1.452 33.994 32.500 0.070 0.000 1.060 52 K HN -0.354 7.892 8.250 0.065 0.043 0.449 53 V N -0.241 119.701 119.914 0.048 0.000 2.483 53 V HA 0.392 4.573 4.120 -0.096 -0.119 0.295 53 V C -0.147 175.991 176.094 0.074 0.000 1.035 53 V CA -0.873 61.415 62.300 -0.019 0.000 0.896 53 V CB 1.508 33.286 31.823 -0.074 0.000 0.986 53 V HN 0.184 8.398 8.190 0.040 0.000 0.447 54 F N 3.725 123.606 119.950 -0.114 0.000 2.619 54 F HA 0.433 4.928 4.527 -0.054 0.000 0.308 54 F C -1.941 173.805 175.800 -0.090 0.000 1.097 54 F CA -1.594 56.362 58.000 -0.073 0.000 0.953 54 F CB 3.017 42.000 39.000 -0.028 0.000 1.287 54 F HN 0.792 8.703 8.300 -0.458 0.114 0.446 55 D N -0.365 120.049 120.400 0.024 0.000 2.746 55 D HA -0.358 4.278 4.640 -0.005 0.000 0.236 55 D C -1.855 174.298 176.300 -0.246 0.000 1.129 55 D CA 1.257 55.212 54.000 -0.074 0.000 0.691 55 D CB -0.654 40.151 40.800 0.008 0.000 1.077 55 D HN 0.674 9.132 8.370 0.147 0.000 0.432 56 S N -1.555 114.021 115.700 -0.206 0.000 2.452 56 S HA 0.019 4.291 4.470 -0.330 0.000 0.284 56 S C 0.437 174.916 174.600 -0.202 0.000 1.171 56 S CA -0.652 57.407 58.200 -0.235 0.000 1.064 56 S CB 0.625 63.734 63.200 -0.152 0.000 0.967 56 S HN -0.750 7.484 8.310 -0.126 0.000 0.484 57 S N 8.199 123.692 115.700 -0.345 0.000 2.383 57 S HA -0.340 4.018 4.470 -0.187 0.000 0.229 57 S C 1.505 176.119 174.600 0.025 0.000 1.030 57 S CA 4.180 62.240 58.200 -0.233 0.000 1.002 57 S CB 0.229 63.158 63.200 -0.452 0.000 0.829 57 S HN 0.071 8.056 8.310 -0.542 0.000 0.467 58 R N -0.987 119.614 120.500 0.169 0.000 2.115 58 R HA -0.126 4.284 4.340 0.117 0.000 0.226 58 R C 1.524 177.849 176.300 0.042 0.000 1.100 58 R CA 2.253 58.443 56.100 0.150 0.000 0.980 58 R CB -0.831 29.576 30.300 0.179 0.000 0.875 58 R HN -0.508 7.851 8.270 0.171 0.014 0.445 59 E N -0.380 119.826 120.200 0.011 0.000 2.267 59 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 59 E C 0.888 177.489 176.600 0.003 0.000 0.998 59 E CA 2.026 58.424 56.400 -0.004 0.000 0.830 59 E CB 0.246 29.933 29.700 -0.021 0.000 0.751 59 E HN 0.063 8.296 8.360 -0.005 0.124 0.491 60 R N -5.723 114.780 120.500 0.006 0.000 2.446 60 R HA 0.114 4.461 4.340 0.012 0.000 0.254 60 R C -0.326 175.985 176.300 0.018 0.000 0.918 60 R CA -0.430 55.678 56.100 0.013 0.000 1.069 60 R CB 1.201 31.512 30.300 0.017 0.000 1.194 60 R HN -0.772 7.350 8.270 0.004 0.151 0.534 61 N N -1.556 117.158 118.700 0.023 0.000 2.726 61 N HA -0.340 4.414 4.740 0.024 0.000 0.253 61 N C -1.781 173.746 175.510 0.028 0.000 1.059 61 N CA 1.333 54.397 53.050 0.022 0.000 0.701 61 N CB -1.371 37.120 38.487 0.008 0.000 0.899 61 N HN -0.160 8.090 8.380 0.027 0.146 0.548 62 V N -0.488 119.455 119.914 0.048 0.000 2.653 62 V HA 0.386 4.527 4.120 0.036 0.000 0.298 62 V C -2.819 173.325 176.094 0.084 0.000 1.097 62 V CA -3.040 59.292 62.300 0.053 0.000 0.908 62 V CB 2.887 34.742 31.823 0.054 0.000 1.024 62 V HN -0.263 7.962 8.190 0.060 0.000 0.435 63 P HA 0.141 4.639 4.420 0.129 0.000 0.271 63 P C -1.697 175.669 177.300 0.110 0.000 1.216 63 P CA -0.343 62.816 63.100 0.098 0.000 0.776 63 P CB 0.668 32.409 31.700 0.069 0.000 0.881 64 F N 3.576 123.490 119.950 -0.060 0.000 2.436 64 F HA 0.211 4.729 4.527 -0.014 0.000 0.340 64 F C -1.731 174.132 175.800 0.105 0.000 1.113 64 F CA -0.893 57.088 58.000 -0.031 0.000 1.022 64 F CB 3.324 42.222 39.000 -0.170 0.000 1.128 64 F HN -0.182 8.223 8.300 0.176 0.000 0.466 65 K N 4.181 124.579 120.400 -0.003 0.000 2.259 65 K HA 0.963 5.600 4.320 0.244 -0.171 0.252 65 K C -1.367 175.372 176.600 0.232 0.000 0.936 65 K CA -1.401 54.955 56.287 0.115 0.000 0.810 65 K CB 2.240 34.715 32.500 -0.042 0.000 1.143 65 K HN 0.058 8.086 8.250 -0.370 0.000 0.427 66 F N -2.361 117.566 119.950 -0.040 0.000 2.741 66 F HA 0.290 4.825 4.527 0.013 0.000 0.313 66 F C -2.775 172.947 175.800 -0.131 0.000 1.153 66 F CA -1.780 56.220 58.000 -0.000 0.000 0.931 66 F CB 2.255 41.361 39.000 0.177 0.000 1.335 66 F HN 0.986 9.257 8.300 0.128 0.106 0.460 67 H N 0.308 119.329 119.070 -0.082 0.000 2.488 67 H HA 0.652 5.261 4.556 -0.315 -0.242 0.322 67 H C -0.241 174.977 175.328 -0.184 0.000 1.078 67 H CA -0.928 55.002 56.048 -0.197 0.000 1.260 67 H CB 1.194 30.934 29.762 -0.036 0.000 1.425 67 H HN 0.055 8.598 8.280 0.438 0.000 0.471 68 L N 1.745 122.836 121.223 -0.220 0.000 2.475 68 L HA -0.214 4.171 4.340 0.075 0.000 0.253 68 L C 0.826 177.717 176.870 0.034 0.000 1.198 68 L CA 0.399 55.197 54.840 -0.069 0.000 0.814 68 L CB 1.380 43.351 42.059 -0.147 0.000 1.134 68 L HN -0.249 7.792 8.230 -0.315 0.000 0.478 69 G N -0.976 107.863 108.800 0.064 0.000 2.153 69 G HA2 -0.422 3.566 3.960 0.047 0.000 0.252 69 G HA3 -0.422 3.554 3.960 0.028 0.000 0.252 69 G C -0.702 174.239 174.900 0.068 0.000 0.994 69 G CA 0.454 45.584 45.100 0.051 0.000 0.698 69 G HN 0.553 8.896 8.290 0.089 0.000 0.521 70 Q N -1.428 118.438 119.800 0.111 0.000 2.359 70 Q HA 0.306 4.691 4.340 0.075 0.000 0.275 70 Q C 0.245 176.312 176.000 0.113 0.000 1.082 70 Q CA -1.297 54.572 55.803 0.110 0.000 0.849 70 Q CB 2.066 30.891 28.738 0.144 0.000 1.377 70 Q HN -0.222 8.096 8.270 0.149 0.041 0.452 71 G N -0.358 108.495 108.800 0.088 0.000 3.678 71 G HA2 0.069 4.072 3.960 0.073 0.000 0.287 71 G HA3 0.069 4.062 3.960 0.056 0.000 0.287 71 G C -0.503 174.451 174.900 0.091 0.000 1.280 71 G CA -0.096 45.050 45.100 0.076 0.000 1.118 71 G HN 0.533 8.868 8.290 0.076 0.000 0.563 72 E N -0.952 119.327 120.200 0.132 0.000 2.364 72 E HA 0.019 4.441 4.350 0.120 0.000 0.196 72 E C 0.052 176.747 176.600 0.159 0.000 0.990 72 E CA 0.486 56.974 56.400 0.147 0.000 0.886 72 E CB 0.777 30.589 29.700 0.187 0.000 0.866 72 E HN 0.197 8.559 8.360 0.157 0.092 0.493 73 V N -4.338 115.676 119.914 0.166 0.000 2.881 73 V HA 0.279 4.536 4.120 0.229 0.000 0.316 73 V C -0.854 175.268 176.094 0.047 0.000 1.070 73 V CA -1.808 60.604 62.300 0.187 0.000 0.976 73 V CB 1.873 33.849 31.823 0.256 0.000 1.038 73 V HN -0.764 7.529 8.190 0.170 0.000 0.446 74 I N -4.129 116.362 120.570 -0.132 0.000 3.138 74 I HA 0.039 4.112 4.170 -0.161 0.000 0.288 74 I C 0.369 176.290 176.117 -0.327 0.000 1.148 74 I CA 0.102 61.215 61.300 -0.312 0.000 1.315 74 I CB 1.042 38.701 38.000 -0.569 0.000 1.426 74 I HN -0.066 8.082 8.210 -0.103 0.000 0.615 75 K N 2.276 122.541 120.400 -0.224 0.000 2.211 75 K HA -0.295 3.979 4.320 -0.077 0.000 0.204 75 K C 2.215 178.655 176.600 -0.267 0.000 1.047 75 K CA 3.805 60.013 56.287 -0.131 0.000 0.935 75 K CB -0.424 32.116 32.500 0.068 0.000 0.728 75 K HN 0.804 8.946 8.250 -0.180 0.000 0.452 76 G N -2.203 106.266 108.800 -0.551 0.000 2.459 76 G HA2 -0.250 3.422 3.960 -0.481 0.000 0.217 76 G HA3 -0.250 3.004 3.960 -1.177 0.000 0.217 76 G C 0.801 175.464 174.900 -0.395 0.000 1.183 76 G CA 1.912 46.589 45.100 -0.705 0.000 0.776 76 G HN 0.109 7.988 8.290 -0.636 0.029 0.552 77 W N 0.128 121.288 121.300 -0.233 0.000 2.409 77 W HA -0.283 4.217 4.660 -0.268 0.000 0.299 77 W C 1.867 178.324 176.519 -0.103 0.000 1.203 77 W CA 0.680 57.880 57.345 -0.241 0.000 1.298 77 W CB -0.046 29.198 29.460 -0.360 0.000 1.127 77 W HN -0.761 6.748 8.180 -1.118 0.000 0.528 78 D N -0.138 120.331 120.400 0.115 0.000 2.104 78 D HA -0.315 4.438 4.640 0.187 0.000 0.194 78 D C 2.308 178.646 176.300 0.063 0.000 0.994 78 D CA 3.449 57.514 54.000 0.109 0.000 0.830 78 D CB -0.144 40.692 40.800 0.061 0.000 0.959 78 D HN -0.120 8.260 8.370 0.018 0.000 0.452 79 I N -0.827 119.741 120.570 -0.002 0.000 2.163 79 I HA -0.500 3.664 4.170 -0.009 0.000 0.240 79 I C 1.514 177.633 176.117 0.005 0.000 1.081 79 I CA 3.493 64.781 61.300 -0.022 0.000 1.353 79 I CB 0.139 38.086 38.000 -0.089 0.000 1.054 79 I HN 0.108 8.174 8.210 -0.046 0.116 0.407 80 C N -1.825 117.486 119.300 0.019 0.000 2.393 80 C HA -0.379 4.097 4.460 0.026 0.000 0.276 80 C C 2.740 177.777 174.990 0.079 0.000 1.215 80 C CA 4.379 63.429 59.018 0.053 0.000 1.743 80 C CB -0.399 27.402 27.740 0.102 0.000 2.044 80 C HN -0.374 7.855 8.230 -0.001 0.000 0.464 81 V N -0.705 119.281 119.914 0.120 0.000 2.407 81 V HA -0.359 3.846 4.120 0.142 0.000 0.248 81 V C 1.954 178.100 176.094 0.087 0.000 1.055 81 V CA 3.634 66.021 62.300 0.146 0.000 1.049 81 V CB -0.812 31.173 31.823 0.270 0.000 0.662 81 V HN 0.334 8.497 8.190 0.141 0.112 0.455 82 A N -2.636 120.223 122.820 0.065 0.000 2.238 82 A HA -0.039 4.285 4.320 0.007 0.000 0.208 82 A C -0.183 177.410 177.584 0.015 0.000 1.177 82 A CA 1.529 53.582 52.037 0.025 0.000 0.804 82 A CB -0.442 18.571 19.000 0.022 0.000 0.823 82 A HN -0.181 7.920 8.150 0.077 0.095 0.482 83 S N -2.529 113.186 115.700 0.025 0.000 2.846 83 S HA 0.324 4.801 4.470 0.012 0.000 0.249 83 S C -1.273 173.345 174.600 0.030 0.000 1.028 83 S CA -0.304 57.908 58.200 0.019 0.000 1.043 83 S CB 0.398 63.604 63.200 0.009 0.000 0.990 83 S HN -0.187 7.920 8.310 0.040 0.227 0.564 84 M N -2.081 117.544 119.600 0.041 0.000 2.716 84 M HA 0.445 4.954 4.480 0.049 0.000 0.307 84 M C -2.143 174.190 176.300 0.056 0.000 1.223 84 M CA -0.569 54.764 55.300 0.054 0.000 0.871 84 M CB 2.977 35.622 32.600 0.075 0.000 1.739 84 M HN -0.924 7.331 8.290 0.041 0.059 0.475 85 T N -4.650 109.945 114.554 0.067 0.000 2.910 85 T HA 0.390 4.871 4.350 0.078 -0.085 0.287 85 T C -0.507 174.257 174.700 0.107 0.000 1.050 85 T CA -2.393 59.754 62.100 0.079 0.000 1.011 85 T CB 2.805 71.712 68.868 0.064 0.000 1.195 85 T HN -0.179 8.101 8.240 0.066 0.000 0.540 86 K N 0.397 120.876 120.400 0.132 0.000 2.448 86 K HA -0.369 4.050 4.320 0.166 0.000 0.278 86 K C 0.116 176.767 176.600 0.086 0.000 1.009 86 K CA 1.949 58.318 56.287 0.136 0.000 0.995 86 K CB 0.351 32.934 32.500 0.138 0.000 0.917 86 K HN 0.085 8.326 8.250 0.135 0.091 0.481 87 N N -0.017 118.730 118.700 0.078 0.000 2.753 87 N HA -0.476 4.351 4.740 0.049 -0.057 0.251 87 N C -1.918 173.625 175.510 0.055 0.000 1.097 87 N CA 1.984 55.066 53.050 0.053 0.000 0.786 87 N CB -0.617 37.891 38.487 0.034 0.000 1.137 87 N HN 0.446 8.788 8.380 0.092 0.094 0.566 88 E N -0.357 119.886 120.200 0.070 0.000 2.081 88 E HA 0.199 4.794 4.350 0.052 -0.214 0.276 88 E C -1.588 175.056 176.600 0.072 0.000 0.950 88 E CA -0.834 55.604 56.400 0.064 0.000 0.776 88 E CB 1.881 31.620 29.700 0.065 0.000 1.094 88 E HN -0.753 7.608 8.360 0.086 0.051 0.402 89 K N 9.548 129.985 120.400 0.061 0.000 2.316 89 K HA 0.678 5.243 4.320 0.088 -0.192 0.267 89 K C -1.566 175.069 176.600 0.057 0.000 1.025 89 K CA -0.906 55.422 56.287 0.068 0.000 0.896 89 K CB 1.846 34.382 32.500 0.060 0.000 1.124 89 K HN 0.505 8.785 8.250 0.050 0.000 0.451 90 C N 4.361 123.699 119.300 0.063 0.000 3.154 90 C HA 0.576 5.061 4.460 0.043 0.000 0.312 90 C C -2.069 172.954 174.990 0.056 0.000 1.349 90 C CA -3.056 55.993 59.018 0.052 0.000 1.518 90 C CB 4.742 32.510 27.740 0.047 0.000 1.934 90 C HN 0.882 9.157 8.230 0.076 0.000 0.462 91 S N -0.378 115.349 115.700 0.046 0.000 2.498 91 S HA 0.394 5.039 4.470 0.066 -0.135 0.317 91 S C -1.426 173.206 174.600 0.052 0.000 1.090 91 S CA -1.155 57.076 58.200 0.051 0.000 1.089 91 S CB 1.106 64.325 63.200 0.033 0.000 0.997 91 S HN 0.021 8.354 8.310 0.037 0.000 0.470 92 V N 7.162 127.128 119.914 0.088 0.000 2.435 92 V HA 0.522 4.865 4.120 0.015 -0.214 0.290 92 V C -2.362 173.780 176.094 0.079 0.000 1.030 92 V CA -2.828 59.511 62.300 0.064 0.000 0.881 92 V CB 3.187 35.056 31.823 0.077 0.000 0.983 92 V HN 1.063 9.330 8.190 0.128 0.000 0.445 93 R N 8.960 129.462 120.500 0.003 0.000 2.229 93 R HA 0.436 4.967 4.340 0.075 -0.146 0.332 93 R C -1.131 175.136 176.300 -0.054 0.000 0.989 93 R CA -1.482 54.621 56.100 0.005 0.000 0.842 93 R CB 1.394 31.677 30.300 -0.028 0.000 1.119 93 R HN 0.746 8.871 8.270 -0.043 0.119 0.456 94 L N 7.472 128.674 121.223 -0.036 0.000 2.272 94 L HA 0.728 5.195 4.340 -0.173 -0.230 0.289 94 L C -0.938 175.898 176.870 -0.057 0.000 1.032 94 L CA -1.131 53.633 54.840 -0.127 0.000 0.810 94 L CB 1.244 43.136 42.059 -0.280 0.000 1.205 94 L HN 0.484 8.746 8.230 0.053 0.000 0.422 95 D N 5.503 125.881 120.400 -0.037 0.000 2.376 95 D HA 0.018 4.663 4.640 0.008 0.000 0.268 95 D C 0.236 176.541 176.300 0.008 0.000 1.252 95 D CA 0.407 54.410 54.000 0.006 0.000 1.041 95 D CB 1.553 42.372 40.800 0.032 0.000 1.109 95 D HN 0.178 8.517 8.370 -0.052 0.000 0.552 96 S N -1.250 114.461 115.700 0.018 0.000 3.513 96 S HA -0.011 4.464 4.470 0.008 0.000 0.209 96 S C -0.779 173.814 174.600 -0.011 0.000 1.446 96 S CA 1.125 59.331 58.200 0.010 0.000 1.150 96 S CB -1.160 62.051 63.200 0.019 0.000 1.266 96 S HN 0.297 8.621 8.310 0.024 0.000 0.502 97 K N 0.862 121.247 120.400 -0.025 0.000 3.003 97 K HA 0.057 4.305 4.320 -0.119 0.000 0.213 97 K C 0.996 177.474 176.600 -0.203 0.000 1.785 97 K CA 1.182 57.400 56.287 -0.116 0.000 1.275 97 K CB 0.922 33.340 32.500 -0.136 0.000 2.112 97 K HN -0.460 7.707 8.250 -0.004 0.081 0.542 98 Y N -1.034 119.164 120.300 -0.170 0.000 2.439 98 Y HA -0.155 4.277 4.550 -0.197 0.000 0.292 98 Y C 1.140 176.826 175.900 -0.356 0.000 1.130 98 Y CA 1.605 59.561 58.100 -0.240 0.000 1.254 98 Y CB -0.040 38.262 38.460 -0.262 0.000 1.000 98 Y HN 0.046 8.480 8.280 0.256 0.000 0.554 99 G N 0.333 109.001 108.800 -0.220 0.000 2.632 99 G HA2 -0.242 3.301 3.960 -0.695 0.000 0.183 99 G HA3 -0.242 3.471 3.960 -0.412 0.000 0.183 99 G C -0.306 174.360 174.900 -0.389 0.000 1.592 99 G CA 0.495 45.321 45.100 -0.458 0.000 0.880 99 G HN -0.777 7.405 8.290 -0.117 0.038 0.399 100 Y N 0.205 120.456 120.300 -0.081 0.000 2.683 100 Y HA 0.058 4.571 4.550 -0.061 0.000 0.297 100 Y C -0.029 175.839 175.900 -0.052 0.000 1.147 100 Y CA -1.416 56.653 58.100 -0.051 0.000 1.274 100 Y CB -1.044 37.410 38.460 -0.010 0.000 1.143 100 Y HN 0.178 8.379 8.280 -0.130 0.000 0.527 101 G N 0.359 109.179 108.800 0.034 0.000 2.602 101 G HA2 -0.532 3.529 3.960 -0.058 0.000 0.310 101 G HA3 -0.532 3.425 3.960 -0.005 0.000 0.310 101 G C 0.279 175.188 174.900 0.014 0.000 1.183 101 G CA 1.759 46.855 45.100 -0.007 0.000 0.979 101 G HN -0.603 7.578 8.290 -0.032 0.090 0.545 102 E N 3.634 123.842 120.200 0.013 0.000 2.447 102 E HA -0.067 4.292 4.350 0.014 0.000 0.204 102 E C -0.665 175.948 176.600 0.023 0.000 0.977 102 E CA 0.711 57.118 56.400 0.013 0.000 0.950 102 E CB 0.465 30.163 29.700 -0.003 0.000 0.975 102 E HN 0.273 8.637 8.360 0.008 0.000 0.496 103 E N 0.575 120.792 120.200 0.027 0.000 2.103 103 E HA 0.202 4.554 4.350 0.003 0.000 0.254 103 E C 0.008 176.615 176.600 0.012 0.000 0.940 103 E CA -1.519 54.887 56.400 0.009 0.000 0.771 103 E CB -0.225 29.467 29.700 -0.012 0.000 1.153 103 E HN -0.736 7.643 8.360 0.032 0.000 0.428 104 G N 2.409 111.227 108.800 0.029 0.000 2.441 104 G HA2 -0.124 3.948 3.960 0.186 0.000 0.258 104 G HA3 -0.124 4.127 3.960 0.084 -0.241 0.258 104 G C -0.938 173.849 174.900 -0.187 0.000 1.487 104 G CA -0.464 44.656 45.100 0.033 0.000 1.058 104 G HN 0.224 8.533 8.290 0.031 0.000 0.552 105 C N 1.520 120.689 119.300 -0.218 0.000 2.271 105 C HA 0.059 4.349 4.460 -0.285 0.000 0.323 105 C C 0.269 175.173 174.990 -0.143 0.000 1.245 105 C CA -0.752 58.108 59.018 -0.264 0.000 1.548 105 C CB 0.034 27.575 27.740 -0.333 0.000 2.214 105 C HN -0.036 8.148 8.230 -0.077 0.000 0.477 106 G N 7.867 116.598 108.800 -0.114 0.000 2.578 106 G HA2 -0.441 3.478 3.960 -0.068 0.000 0.284 106 G HA3 -0.441 3.468 3.960 -0.084 0.000 0.284 106 G C -0.491 174.367 174.900 -0.071 0.000 1.283 106 G CA 0.974 46.024 45.100 -0.082 0.000 0.944 106 G HN 0.181 8.398 8.290 -0.121 0.000 0.558 107 E N 1.972 122.133 120.200 -0.064 0.000 2.394 107 E HA 0.069 4.393 4.350 -0.044 0.000 0.191 107 E C 0.099 176.658 176.600 -0.069 0.000 1.044 107 E CA 0.571 56.939 56.400 -0.053 0.000 0.939 107 E CB -0.179 29.497 29.700 -0.040 0.000 1.089 107 E HN 0.283 8.605 8.360 -0.064 0.000 0.456 108 S N -1.081 114.556 115.700 -0.105 0.000 2.483 108 S HA 0.007 4.399 4.470 -0.130 0.000 0.221 108 S C 0.536 175.053 174.600 -0.139 0.000 1.030 108 S CA 1.825 59.929 58.200 -0.161 0.000 0.925 108 S CB 1.340 64.371 63.200 -0.282 0.000 0.795 108 S HN -0.445 7.700 8.310 -0.109 0.100 0.511 109 I N 3.477 123.999 120.570 -0.079 0.000 2.583 109 I HA 0.435 4.613 4.170 0.014 0.000 0.276 109 I C -2.552 173.583 176.117 0.031 0.000 1.089 109 I CA -2.893 58.412 61.300 0.008 0.000 1.103 109 I CB 1.617 39.681 38.000 0.106 0.000 1.209 109 I HN -0.766 7.395 8.210 -0.081 0.000 0.484 110 P HA 0.183 4.608 4.420 0.009 0.000 0.271 110 P C 0.293 177.615 177.300 0.037 0.000 1.218 110 P CA -0.558 62.553 63.100 0.019 0.000 0.780 110 P CB 0.583 32.290 31.700 0.011 0.000 0.901 111 G N 0.606 109.424 108.800 0.029 0.000 2.562 111 G HA2 -0.264 3.725 3.960 0.048 0.000 0.233 111 G HA3 -0.264 3.710 3.960 0.023 0.000 0.233 111 G C -0.373 174.545 174.900 0.030 0.000 1.266 111 G CA -0.192 44.928 45.100 0.033 0.000 0.852 111 G HN 0.218 8.519 8.290 0.018 0.000 0.581 112 N N 1.012 119.730 118.700 0.029 0.000 2.708 112 N HA -0.452 4.301 4.740 0.022 0.000 0.255 112 N C -2.213 173.316 175.510 0.032 0.000 1.046 112 N CA 0.917 53.982 53.050 0.025 0.000 0.715 112 N CB -0.313 38.184 38.487 0.017 0.000 0.895 112 N HN 0.620 9.019 8.380 0.031 0.000 0.545 113 S N -0.883 114.843 115.700 0.044 0.000 2.614 113 S HA 0.208 4.705 4.470 0.044 0.000 0.275 113 S C -1.358 173.281 174.600 0.066 0.000 1.161 113 S CA -0.338 57.894 58.200 0.053 0.000 0.969 113 S CB 3.243 66.480 63.200 0.061 0.000 1.059 113 S HN -0.210 8.128 8.310 0.047 0.000 0.482 114 V N 4.503 124.453 119.914 0.059 0.000 2.715 114 V HA -0.154 4.121 4.120 0.052 -0.123 0.299 114 V C -0.753 175.405 176.094 0.107 0.000 1.054 114 V CA 0.344 62.682 62.300 0.063 0.000 1.077 114 V CB 0.612 32.460 31.823 0.043 0.000 0.972 114 V HN 0.184 8.403 8.190 0.049 0.000 0.484 115 L N 4.319 125.626 121.223 0.140 0.000 2.370 115 L HA 0.426 4.901 4.340 0.226 0.000 0.266 115 L C -1.519 175.516 176.870 0.274 0.000 1.002 115 L CA -1.295 53.697 54.840 0.254 0.000 0.818 115 L CB 3.322 45.629 42.059 0.412 0.000 1.325 115 L HN 0.304 8.595 8.230 0.101 0.000 0.418 116 I N -1.358 119.363 120.570 0.251 0.000 2.441 116 I HA 0.374 4.805 4.170 0.219 -0.129 0.295 116 I C -1.646 174.564 176.117 0.155 0.000 0.994 116 I CA -0.945 60.469 61.300 0.189 0.000 1.144 116 I CB 2.658 40.690 38.000 0.053 0.000 1.314 116 I HN 0.375 8.699 8.210 0.191 0.000 0.445 117 F N 5.693 125.657 119.950 0.023 0.000 2.561 117 F HA 0.589 5.200 4.527 -0.101 -0.145 0.313 117 F C -1.777 174.003 175.800 -0.034 0.000 1.126 117 F CA -1.546 56.434 58.000 -0.033 0.000 0.918 117 F CB 4.594 43.597 39.000 0.005 0.000 1.199 117 F HN 0.796 9.300 8.300 0.340 0.000 0.444 118 E N 3.758 123.976 120.200 0.030 0.000 2.146 118 E HA 0.573 5.107 4.350 0.067 -0.145 0.282 118 E C -1.336 175.307 176.600 0.072 0.000 0.989 118 E CA -1.125 55.301 56.400 0.044 0.000 0.799 118 E CB 2.405 32.111 29.700 0.011 0.000 1.088 118 E HN 0.398 8.701 8.360 -0.095 0.000 0.397 119 I N 5.391 126.014 120.570 0.089 0.000 2.493 119 I HA 0.319 4.687 4.170 0.156 -0.105 0.298 119 I C -2.106 174.095 176.117 0.139 0.000 0.998 119 I CA -1.021 60.346 61.300 0.111 0.000 1.137 119 I CB 3.457 41.493 38.000 0.060 0.000 1.310 119 I HN 0.695 8.956 8.210 0.086 0.000 0.445 120 E N 5.173 125.485 120.200 0.187 0.000 2.274 120 E HA 0.592 5.279 4.350 0.136 -0.255 0.269 120 E C -2.122 174.591 176.600 0.187 0.000 0.891 120 E CA -2.041 54.463 56.400 0.174 0.000 0.784 120 E CB 4.593 34.403 29.700 0.183 0.000 1.225 120 E HN 0.547 9.041 8.360 0.223 0.000 0.412 121 L N 6.879 128.198 121.223 0.160 0.000 2.369 121 L HA 0.169 4.637 4.340 0.213 0.000 0.279 121 L C -1.286 175.673 176.870 0.147 0.000 1.108 121 L CA 0.276 55.223 54.840 0.178 0.000 0.852 121 L CB 0.227 42.391 42.059 0.175 0.000 1.169 121 L HN -0.144 8.168 8.230 0.136 0.000 0.452 122 I N 7.584 128.245 120.570 0.151 0.000 2.499 122 I HA -0.158 4.052 4.170 0.067 0.000 0.243 122 I C -0.724 175.430 176.117 0.061 0.000 1.085 122 I CA 1.632 62.987 61.300 0.092 0.000 1.422 122 I CB 0.758 38.810 38.000 0.087 0.000 1.165 122 I HN -0.023 8.300 8.210 0.187 0.000 0.440 123 S N -4.822 110.927 115.700 0.081 0.000 2.608 123 S HA 0.106 4.522 4.470 -0.090 0.000 0.285 123 S C -2.195 172.429 174.600 0.040 0.000 1.108 123 S CA -0.422 57.761 58.200 -0.029 0.000 0.858 123 S CB 1.861 64.999 63.200 -0.104 0.000 1.077 123 S HN -0.243 8.147 8.310 0.133 0.000 0.450 124 F N -1.511 118.429 119.950 -0.017 0.000 2.593 124 F HA 0.489 4.979 4.527 -0.062 0.000 0.320 124 F C -1.764 174.009 175.800 -0.044 0.000 1.060 124 F CA -1.286 56.685 58.000 -0.048 0.000 0.940 124 F CB 2.244 41.206 39.000 -0.063 0.000 1.268 124 F HN -0.001 7.787 8.300 -0.853 0.000 0.475 125 R N 0.066 120.639 120.500 0.123 0.000 2.909 125 R HA 0.369 4.733 4.340 0.040 0.000 0.262 125 R C -2.099 174.245 176.300 0.074 0.000 1.095 125 R CA -1.210 54.920 56.100 0.051 0.000 0.965 125 R CB 1.796 32.084 30.300 -0.019 0.000 1.300 125 R HN 0.446 8.799 8.270 0.138 0.000 0.442 126 E N 0.000 120.229 120.200 0.048 0.000 2.725 126 E HA 0.000 4.387 4.350 0.061 0.000 0.291 126 E CA 0.000 56.431 56.400 0.052 0.000 0.976 126 E CB 0.000 29.732 29.700 0.053 0.000 0.812 126 E HN 0.000 8.378 8.360 0.030 0.000 0.440