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 1mux_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAK 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 4.324 4.320 0.007 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N -0.273 120.131 120.400 0.007 0.000 2.252 2 D HA 0.201 4.843 4.640 0.004 0.000 0.245 2 D C -0.808 175.495 176.300 0.005 0.000 1.009 2 D CA -0.306 53.697 54.000 0.005 0.000 0.870 2 D CB 1.097 41.901 40.800 0.006 0.000 1.251 2 D HN -0.048 8.327 8.370 0.008 0.000 0.460 3 Q N 0.486 120.288 119.800 0.003 0.000 2.372 3 Q HA 0.240 4.583 4.340 0.005 0.000 0.259 3 Q C -0.169 175.832 176.000 0.002 0.000 0.993 3 Q CA -0.563 55.241 55.803 0.002 0.000 0.854 3 Q CB 0.583 29.320 28.738 -0.001 0.000 1.231 3 Q HN 0.200 8.470 8.270 0.001 0.000 0.462 4 L N 3.562 124.790 121.223 0.008 0.000 2.461 4 L HA 0.202 4.547 4.340 0.009 0.000 0.272 4 L C 0.413 177.283 176.870 -0.000 0.000 1.197 4 L CA 0.000 54.846 54.840 0.010 0.000 0.836 4 L CB 0.490 42.563 42.059 0.023 0.000 1.105 4 L HN 0.288 8.524 8.230 0.010 0.000 0.477 5 T N -2.102 112.446 114.554 -0.010 0.000 2.887 5 T HA 0.256 4.597 4.350 -0.015 0.000 0.288 5 T C 0.377 175.059 174.700 -0.031 0.000 1.021 5 T CA -1.525 60.562 62.100 -0.021 0.000 1.000 5 T CB 3.019 71.869 68.868 -0.030 0.000 1.034 5 T HN -0.223 8.219 8.240 -0.011 -0.208 0.467 6 E N 3.786 123.970 120.200 -0.027 0.000 2.331 6 E HA -0.434 3.905 4.350 -0.017 0.000 0.199 6 E C 1.384 177.944 176.600 -0.065 0.000 1.008 6 E CA 2.817 59.199 56.400 -0.031 0.000 0.843 6 E CB -0.008 29.679 29.700 -0.022 0.000 0.761 6 E HN 0.691 9.038 8.360 -0.022 0.000 0.507 7 E N -1.093 119.061 120.200 -0.077 0.000 2.085 7 E HA -0.388 3.905 4.350 -0.096 0.000 0.194 7 E C 2.154 178.634 176.600 -0.201 0.000 0.994 7 E CA 2.976 59.310 56.400 -0.110 0.000 0.801 7 E CB -0.392 29.255 29.700 -0.089 0.000 0.743 7 E HN 0.228 8.492 8.360 -0.060 0.060 0.453 8 Q N -1.262 118.402 119.800 -0.228 0.000 2.030 8 Q HA -0.318 3.690 4.340 -0.553 0.000 0.204 8 Q C 2.556 178.101 176.000 -0.758 0.000 0.986 8 Q CA 3.199 58.716 55.803 -0.476 0.000 0.843 8 Q CB -0.363 28.236 28.738 -0.232 0.000 0.904 8 Q HN -0.595 7.582 8.270 -0.146 0.005 0.420 9 I N -0.933 119.449 120.570 -0.312 0.000 2.208 9 I HA -0.551 3.664 4.170 0.075 0.000 0.245 9 I C 1.646 177.685 176.117 -0.131 0.000 1.097 9 I CA 3.432 64.670 61.300 -0.103 0.000 1.363 9 I CB -0.396 37.631 38.000 0.046 0.000 1.051 9 I HN -0.495 7.617 8.210 -0.163 0.000 0.413 10 A N -1.291 121.440 122.820 -0.147 0.000 1.933 10 A HA -0.379 3.923 4.320 -0.030 0.000 0.218 10 A C 1.937 179.443 177.584 -0.129 0.000 1.175 10 A CA 3.299 55.280 52.037 -0.093 0.000 0.628 10 A CB -1.080 17.868 19.000 -0.087 0.000 0.814 10 A HN -0.288 7.688 8.150 -0.153 0.083 0.444 11 E N 0.187 120.217 120.200 -0.283 0.000 2.051 11 E HA -0.268 4.016 4.350 -0.109 0.000 0.192 11 E C 2.129 178.727 176.600 -0.005 0.000 0.991 11 E CA 2.572 58.834 56.400 -0.229 0.000 0.799 11 E CB -0.331 29.101 29.700 -0.447 0.000 0.748 11 E HN -0.448 7.566 8.360 -0.397 0.109 0.449 12 F N -3.207 116.817 119.950 0.122 0.000 2.293 12 F HA -0.184 4.575 4.527 0.386 0.000 0.300 12 F C 2.641 178.506 175.800 0.108 0.000 1.086 12 F CA 0.832 58.991 58.000 0.266 0.000 1.375 12 F CB -1.088 38.074 39.000 0.269 0.000 1.045 12 F HN -0.453 7.378 8.300 -0.783 0.000 0.516 13 K N -0.713 119.767 120.400 0.134 0.000 2.167 13 K HA -0.349 3.873 4.320 -0.164 0.000 0.203 13 K C 1.756 178.340 176.600 -0.027 0.000 1.052 13 K CA 3.715 59.996 56.287 -0.011 0.000 0.956 13 K CB -0.322 32.208 32.500 0.050 0.000 0.735 13 K HN -0.132 8.034 8.250 0.097 0.142 0.451 14 E N -0.025 120.164 120.200 -0.019 0.000 2.072 14 E HA -0.267 4.040 4.350 -0.072 0.000 0.190 14 E C 2.007 178.490 176.600 -0.196 0.000 0.982 14 E CA 2.961 59.317 56.400 -0.073 0.000 0.803 14 E CB 0.028 29.704 29.700 -0.041 0.000 0.755 14 E HN -0.409 7.835 8.360 0.011 0.122 0.453 15 A N -0.926 121.794 122.820 -0.166 0.000 1.930 15 A HA -0.222 3.698 4.320 -0.667 0.000 0.217 15 A C 1.765 178.538 177.584 -1.352 0.000 1.175 15 A CA 2.888 54.587 52.037 -0.564 0.000 0.627 15 A CB -0.796 18.325 19.000 0.202 0.000 0.815 15 A HN -0.524 7.643 8.150 0.027 0.000 0.443 16 F N -0.249 119.169 119.950 -0.887 0.000 2.046 16 F HA -0.482 3.535 4.527 -0.849 0.000 0.297 16 F C 1.524 176.961 175.800 -0.604 0.000 1.123 16 F CA 4.071 61.492 58.000 -0.964 0.000 1.199 16 F CB 0.114 38.436 39.000 -1.129 0.000 0.972 16 F HN -0.436 7.696 8.300 -0.280 0.000 0.474 17 S N -1.582 113.948 115.700 -0.283 0.000 2.382 17 S HA -0.387 3.987 4.470 -0.160 0.000 0.228 17 S C 1.098 175.513 174.600 -0.308 0.000 1.027 17 S CA 3.538 61.612 58.200 -0.211 0.000 0.991 17 S CB -0.013 63.141 63.200 -0.078 0.000 0.823 17 S HN -0.709 7.520 8.310 -0.135 0.000 0.469 18 L N -1.296 119.644 121.223 -0.471 0.000 2.191 18 L HA -0.258 3.966 4.340 -0.192 0.000 0.212 18 L C 0.820 177.568 176.870 -0.203 0.000 1.103 18 L CA 1.848 56.469 54.840 -0.364 0.000 0.769 18 L CB 0.179 41.953 42.059 -0.477 0.000 0.908 18 L HN -0.716 7.070 8.230 -0.578 0.097 0.438 19 F N -4.680 115.186 119.950 -0.142 0.000 2.094 19 F HA -0.193 4.283 4.527 -0.086 0.000 0.291 19 F C 0.531 176.215 175.800 -0.192 0.000 1.109 19 F CA -0.748 57.159 58.000 -0.154 0.000 1.221 19 F CB -0.022 38.861 39.000 -0.194 0.000 1.014 19 F HN -0.861 6.751 8.300 -0.922 0.135 0.473 20 D N -0.012 120.310 120.400 -0.130 0.000 2.368 20 D HA -0.268 4.467 4.640 -0.107 -0.158 0.268 20 D C 0.060 176.315 176.300 -0.075 0.000 1.298 20 D CA 1.052 54.964 54.000 -0.146 0.000 0.938 20 D CB -0.265 40.373 40.800 -0.269 0.000 1.101 20 D HN -0.616 7.573 8.370 -0.301 0.000 0.509 21 K N 5.472 125.852 120.400 -0.034 0.000 3.095 21 K HA 0.153 4.458 4.320 -0.025 0.000 0.220 21 K C -1.048 175.544 176.600 -0.014 0.000 1.216 21 K CA -0.461 55.814 56.287 -0.019 0.000 1.167 21 K CB -0.517 31.982 32.500 -0.002 0.000 1.199 21 K HN 0.016 8.250 8.250 -0.026 0.000 0.458 22 D N -2.117 118.273 120.400 -0.017 0.000 2.825 22 D HA 0.009 4.647 4.640 -0.004 0.000 0.294 22 D C 0.321 176.620 176.300 -0.002 0.000 1.651 22 D CA 0.183 54.179 54.000 -0.007 0.000 0.847 22 D CB -0.002 40.795 40.800 -0.005 0.000 1.389 22 D HN -0.312 8.242 8.370 -0.026 -0.200 0.426 23 G N 0.574 109.372 108.800 -0.003 0.000 2.296 23 G HA2 -0.389 3.580 3.960 0.015 0.000 0.263 23 G HA3 -0.389 3.578 3.960 0.012 0.000 0.263 23 G C -1.290 173.622 174.900 0.019 0.000 0.887 23 G CA 1.389 46.495 45.100 0.011 0.000 1.318 23 G HN -0.029 8.312 8.290 -0.011 -0.058 0.403 24 D N -0.074 120.341 120.400 0.026 0.000 2.331 24 D HA -0.040 4.622 4.640 0.037 0.000 0.300 24 D C 1.040 177.387 176.300 0.078 0.000 1.090 24 D CA 0.144 54.167 54.000 0.039 0.000 0.905 24 D CB 1.427 42.240 40.800 0.022 0.000 1.600 24 D HN -0.339 8.339 8.370 0.019 -0.297 0.511 25 G N -0.434 108.432 108.800 0.109 0.000 2.258 25 G HA2 -0.343 3.824 3.960 0.346 0.000 0.233 25 G HA3 -0.343 3.740 3.960 0.205 0.000 0.233 25 G C -0.691 174.392 174.900 0.305 0.000 1.006 25 G CA 0.709 45.954 45.100 0.241 0.000 0.620 25 G HN -0.181 8.379 8.290 0.064 -0.232 0.511 26 T N -1.833 112.816 114.554 0.157 0.000 2.856 26 T HA 0.376 4.979 4.350 0.280 -0.084 0.283 26 T C -0.651 174.064 174.700 0.024 0.000 1.008 26 T CA -2.499 59.693 62.100 0.153 0.000 0.997 26 T CB 2.744 71.685 68.868 0.123 0.000 0.992 26 T HN -0.773 7.425 8.240 0.097 0.101 0.454 27 I N 6.872 127.448 120.570 0.011 0.000 2.301 27 I HA 0.250 4.561 4.170 -0.094 -0.198 0.292 27 I C 0.179 176.298 176.117 0.004 0.000 1.046 27 I CA -0.595 60.677 61.300 -0.046 0.000 1.282 27 I CB 0.013 37.986 38.000 -0.044 0.000 1.409 27 I HN -0.008 8.264 8.210 0.104 0.000 0.484 28 T N 4.556 119.106 114.554 -0.006 0.000 2.880 28 T HA 0.434 4.792 4.350 0.013 0.000 0.279 28 T C 1.713 176.408 174.700 -0.009 0.000 0.990 28 T CA -2.177 59.924 62.100 0.002 0.000 0.938 28 T CB 2.055 70.925 68.868 0.004 0.000 1.206 28 T HN -0.176 8.278 8.240 -0.019 -0.226 0.573 29 T N -0.131 114.418 114.554 -0.007 0.000 2.951 29 T HA -0.232 4.105 4.350 -0.022 0.000 0.268 29 T C 1.506 176.196 174.700 -0.016 0.000 1.073 29 T CA 3.482 65.573 62.100 -0.015 0.000 1.134 29 T CB -0.373 68.489 68.868 -0.010 0.000 0.884 29 T HN 0.670 8.909 8.240 -0.002 0.000 0.479 30 K N 2.947 123.341 120.400 -0.010 0.000 2.007 30 K HA -0.238 4.077 4.320 -0.009 0.000 0.206 30 K C 1.928 178.521 176.600 -0.011 0.000 1.047 30 K CA 3.671 59.953 56.287 -0.009 0.000 0.937 30 K CB -0.645 31.852 32.500 -0.005 0.000 0.718 30 K HN -0.336 7.888 8.250 -0.007 0.022 0.438 31 E N -0.547 119.646 120.200 -0.012 0.000 2.038 31 E HA -0.371 3.976 4.350 -0.006 0.000 0.195 31 E C 2.436 179.029 176.600 -0.012 0.000 1.000 31 E CA 2.930 59.324 56.400 -0.011 0.000 0.803 31 E CB -0.103 29.585 29.700 -0.020 0.000 0.750 31 E HN -0.779 7.574 8.360 -0.012 0.000 0.448 32 L N -1.037 120.168 121.223 -0.030 0.000 2.127 32 L HA -0.355 3.939 4.340 -0.076 0.000 0.211 32 L C 1.678 178.521 176.870 -0.046 0.000 1.089 32 L CA 3.033 57.838 54.840 -0.059 0.000 0.757 32 L CB -0.201 41.814 42.059 -0.073 0.000 0.899 32 L HN -0.504 7.708 8.230 -0.030 0.000 0.434 33 G N -2.771 106.011 108.800 -0.030 0.000 2.446 33 G HA2 -0.415 3.528 3.960 -0.028 0.000 0.217 33 G HA3 -0.415 3.561 3.960 -0.017 -0.027 0.217 33 G C 1.113 176.005 174.900 -0.014 0.000 1.168 33 G CA 2.519 47.605 45.100 -0.023 0.000 0.771 33 G HN -0.153 7.995 8.290 -0.026 0.126 0.551 34 T N 3.383 117.934 114.554 -0.005 0.000 2.962 34 T HA -0.220 4.132 4.350 0.004 0.000 0.270 34 T C 1.850 176.560 174.700 0.017 0.000 1.088 34 T CA 3.712 65.816 62.100 0.006 0.000 1.127 34 T CB -0.608 68.266 68.868 0.010 0.000 0.883 34 T HN -0.548 7.689 8.240 -0.006 0.000 0.493 35 V N 2.211 122.134 119.914 0.015 0.000 2.548 35 V HA -0.312 3.862 4.120 0.089 0.000 0.249 35 V C 1.016 177.111 176.094 0.003 0.000 1.055 35 V CA 3.955 66.277 62.300 0.037 0.000 1.065 35 V CB -0.484 31.339 31.823 0.001 0.000 0.681 35 V HN -0.334 7.687 8.190 -0.001 0.168 0.462 36 M N -3.130 116.455 119.600 -0.025 0.000 2.501 36 M HA -0.075 4.387 4.480 -0.030 0.000 0.261 36 M C 1.348 177.643 176.300 -0.009 0.000 1.129 36 M CA 0.613 55.897 55.300 -0.027 0.000 1.126 36 M CB -0.446 32.127 32.600 -0.044 0.000 1.359 36 M HN -0.395 7.757 8.290 -0.029 0.120 0.471 37 R N -2.039 118.459 120.500 -0.003 0.000 2.200 37 R HA 0.115 4.710 4.340 -0.001 -0.256 0.208 37 R C 1.977 178.283 176.300 0.010 0.000 1.033 37 R CA 1.580 57.681 56.100 0.001 0.000 1.000 37 R CB -0.159 30.141 30.300 0.000 0.000 0.906 37 R HN -0.354 7.823 8.270 -0.004 0.091 0.462 38 S N -1.834 113.876 115.700 0.018 0.000 2.501 38 S HA -0.067 4.414 4.470 0.019 0.000 0.220 38 S C 0.179 174.796 174.600 0.030 0.000 0.997 38 S CA 2.223 60.438 58.200 0.025 0.000 0.919 38 S CB 0.489 63.710 63.200 0.035 0.000 0.778 38 S HN -0.411 7.879 8.310 0.019 0.032 0.523 39 L N -0.077 121.164 121.223 0.030 0.000 2.121 39 L HA 0.140 4.505 4.340 0.041 0.000 0.200 39 L C 0.683 177.565 176.870 0.021 0.000 1.132 39 L CA 1.383 56.243 54.840 0.034 0.000 0.782 39 L CB 0.818 42.900 42.059 0.038 0.000 0.940 39 L HN -0.625 7.587 8.230 0.025 0.033 0.458 40 G N -4.311 104.497 108.800 0.013 0.000 4.836 40 G HA2 0.103 4.068 3.960 0.008 0.000 0.222 40 G HA3 0.103 4.069 3.960 0.009 0.000 0.222 40 G C -2.030 172.871 174.900 0.001 0.000 1.332 40 G CA 0.580 45.684 45.100 0.008 0.000 0.606 40 G HN -0.375 7.921 8.290 0.010 0.000 0.357 41 Q N -0.839 118.960 119.800 -0.002 0.000 2.482 41 Q HA 0.266 4.602 4.340 -0.007 0.000 0.286 41 Q C -1.974 174.021 176.000 -0.008 0.000 1.007 41 Q CA -0.800 54.998 55.803 -0.008 0.000 0.801 41 Q CB 4.254 32.984 28.738 -0.015 0.000 1.455 41 Q HN -0.362 7.909 8.270 0.000 0.000 0.398 42 N N 0.203 118.898 118.700 -0.009 0.000 2.628 42 N HA 0.382 5.118 4.740 -0.008 0.000 0.299 42 N C -1.873 173.631 175.510 -0.010 0.000 1.834 42 N CA -0.915 52.130 53.050 -0.008 0.000 0.871 42 N CB 0.319 38.803 38.487 -0.006 0.000 1.377 42 N HN 0.363 8.737 8.380 -0.010 0.000 0.493 43 P HA 0.150 4.561 4.420 -0.014 0.000 0.317 43 P C -1.006 176.286 177.300 -0.014 0.000 1.316 43 P CA -0.000 63.090 63.100 -0.015 0.000 0.744 43 P CB 0.775 32.462 31.700 -0.021 0.000 1.521 44 T N -3.123 111.422 114.554 -0.014 0.000 2.831 44 T HA 0.117 4.461 4.350 -0.011 0.000 0.287 44 T C 0.618 175.310 174.700 -0.014 0.000 1.070 44 T CA -1.485 60.607 62.100 -0.012 0.000 1.010 44 T CB 2.399 71.261 68.868 -0.010 0.000 1.264 44 T HN -0.352 7.879 8.240 -0.016 0.000 0.532 45 E N 1.497 121.690 120.200 -0.011 0.000 2.150 45 E HA -0.278 4.064 4.350 -0.013 0.000 0.193 45 E C 1.965 178.558 176.600 -0.012 0.000 0.985 45 E CA 3.301 59.694 56.400 -0.011 0.000 0.814 45 E CB -0.245 29.450 29.700 -0.008 0.000 0.752 45 E HN 0.467 8.821 8.360 -0.009 0.000 0.466 46 A N -0.344 122.470 122.820 -0.010 0.000 1.832 46 A HA -0.192 4.123 4.320 -0.009 0.000 0.214 46 A C 1.815 179.392 177.584 -0.013 0.000 1.204 46 A CA 2.870 54.901 52.037 -0.010 0.000 0.606 46 A CB -0.773 18.222 19.000 -0.008 0.000 0.849 46 A HN 0.056 8.183 8.150 -0.010 0.017 0.445 47 E N -0.573 119.618 120.200 -0.014 0.000 2.130 47 E HA -0.317 4.243 4.350 -0.016 -0.219 0.196 47 E C 2.603 179.190 176.600 -0.021 0.000 0.998 47 E CA 2.915 59.305 56.400 -0.017 0.000 0.806 47 E CB -0.398 29.292 29.700 -0.017 0.000 0.738 47 E HN 0.079 8.431 8.360 -0.013 0.000 0.459 48 L N -0.763 120.447 121.223 -0.022 0.000 1.989 48 L HA -0.448 3.871 4.340 -0.035 0.000 0.211 48 L C 1.273 178.127 176.870 -0.026 0.000 1.071 48 L CA 3.066 57.889 54.840 -0.028 0.000 0.749 48 L CB -0.062 41.981 42.059 -0.027 0.000 0.890 48 L HN -0.363 7.844 8.230 -0.020 0.011 0.431 49 Q N -1.352 118.437 119.800 -0.019 0.000 2.152 49 Q HA -0.534 3.797 4.340 -0.015 0.000 0.206 49 Q C 2.257 178.247 176.000 -0.017 0.000 0.985 49 Q CA 3.344 59.138 55.803 -0.015 0.000 0.863 49 Q CB -0.293 28.439 28.738 -0.011 0.000 0.904 49 Q HN -0.454 7.735 8.270 -0.017 0.070 0.422 50 D N -1.261 119.128 120.400 -0.018 0.000 2.117 50 D HA -0.270 4.361 4.640 -0.016 0.000 0.197 50 D C 1.976 178.262 176.300 -0.024 0.000 0.987 50 D CA 3.043 57.032 54.000 -0.019 0.000 0.829 50 D CB -0.551 40.238 40.800 -0.018 0.000 0.961 50 D HN -0.453 7.799 8.370 -0.018 0.108 0.460 51 M N -2.175 117.407 119.600 -0.031 0.000 2.460 51 M HA -0.225 4.231 4.480 -0.040 0.000 0.263 51 M C 0.801 177.076 176.300 -0.042 0.000 1.071 51 M CA 2.269 57.545 55.300 -0.041 0.000 1.096 51 M CB 0.155 32.725 32.600 -0.049 0.000 1.408 51 M HN -0.699 7.484 8.290 -0.030 0.089 0.463 52 I N -2.989 117.562 120.570 -0.032 0.000 2.852 52 I HA -0.248 3.904 4.170 -0.031 0.000 0.264 52 I C 1.838 177.945 176.117 -0.017 0.000 1.179 52 I CA 0.120 61.405 61.300 -0.025 0.000 1.480 52 I CB -0.835 37.155 38.000 -0.017 0.000 1.111 52 I HN -0.471 7.531 8.210 -0.028 0.192 0.441 53 N N 0.944 119.635 118.700 -0.016 0.000 2.149 53 N HA -0.284 4.453 4.740 -0.006 0.000 0.188 53 N C 2.034 177.535 175.510 -0.015 0.000 1.019 53 N CA 3.374 56.417 53.050 -0.012 0.000 0.857 53 N CB -0.227 38.252 38.487 -0.012 0.000 0.997 53 N HN -0.290 7.968 8.380 -0.018 0.111 0.426 54 E N -1.853 118.333 120.200 -0.024 0.000 2.274 54 E HA -0.115 4.220 4.350 -0.025 0.000 0.194 54 E C 0.631 177.211 176.600 -0.033 0.000 0.996 54 E CA 2.249 58.632 56.400 -0.029 0.000 0.840 54 E CB -0.378 29.300 29.700 -0.038 0.000 0.772 54 E HN -0.463 7.869 8.360 -0.027 0.012 0.491 55 V N -0.428 119.467 119.914 -0.031 0.000 3.331 55 V HA 0.039 4.134 4.120 -0.041 0.000 0.332 55 V C -1.798 174.297 176.094 0.001 0.000 1.341 55 V CA -0.369 61.914 62.300 -0.028 0.000 1.218 55 V CB -0.411 31.390 31.823 -0.037 0.000 1.152 55 V HN -0.796 7.221 8.190 -0.029 0.155 0.445 56 D N -0.498 119.903 120.400 0.002 0.000 2.575 56 D HA 0.172 4.829 4.640 0.028 0.000 0.250 56 D C -1.285 175.022 176.300 0.011 0.000 1.279 56 D CA -0.987 53.022 54.000 0.016 0.000 0.925 56 D CB 1.911 42.720 40.800 0.015 0.000 1.261 56 D HN -0.836 7.437 8.370 -0.007 0.094 0.567 57 A N 5.795 128.625 122.820 0.017 0.000 2.708 57 A HA 0.110 4.434 4.320 0.007 0.000 0.293 57 A C -1.182 176.412 177.584 0.017 0.000 1.303 57 A CA -0.667 51.377 52.037 0.012 0.000 0.949 57 A CB 0.228 19.235 19.000 0.011 0.000 1.121 57 A HN -0.108 8.263 8.150 0.025 -0.207 0.542 58 D N -2.789 117.623 120.400 0.019 0.000 2.123 58 D HA -0.033 4.617 4.640 0.018 0.000 0.323 58 D C 0.625 176.936 176.300 0.017 0.000 1.075 58 D CA -0.165 53.847 54.000 0.020 0.000 0.892 58 D CB 1.201 42.018 40.800 0.028 0.000 1.716 58 D HN -0.130 8.429 8.370 0.019 -0.177 0.531 59 G N 1.090 109.900 108.800 0.017 0.000 2.526 59 G HA2 -0.313 3.654 3.960 0.012 0.000 0.225 59 G HA3 -0.313 3.655 3.960 0.012 0.000 0.225 59 G C -0.429 174.481 174.900 0.017 0.000 1.120 59 G CA 0.266 45.374 45.100 0.014 0.000 0.904 59 G HN -0.378 8.338 8.290 0.019 -0.415 0.498 60 N N -0.277 118.436 118.700 0.021 0.000 2.193 60 N HA 0.034 4.787 4.740 0.021 0.000 0.210 60 N C 0.878 176.402 175.510 0.023 0.000 1.215 60 N CA -0.536 52.529 53.050 0.024 0.000 0.901 60 N CB 1.187 39.694 38.487 0.033 0.000 1.060 60 N HN -0.314 8.509 8.380 0.023 -0.429 0.508 61 G N 2.649 111.462 108.800 0.021 0.000 2.160 61 G HA2 -0.369 3.599 3.960 0.012 0.000 0.244 61 G HA3 -0.369 3.600 3.960 0.014 0.000 0.244 61 G C -1.494 173.419 174.900 0.022 0.000 1.022 61 G CA 0.911 46.021 45.100 0.017 0.000 0.741 61 G HN -0.021 8.543 8.290 0.020 -0.262 0.508 62 T N -4.912 109.662 114.554 0.033 0.000 2.749 62 T HA 0.378 4.836 4.350 0.037 -0.085 0.310 62 T C -2.330 172.413 174.700 0.071 0.000 1.496 62 T CA -1.272 60.855 62.100 0.047 0.000 1.006 62 T CB 2.891 71.789 68.868 0.050 0.000 1.457 62 T HN -0.568 7.945 8.240 0.035 -0.253 0.497 63 I N -0.386 120.244 120.570 0.101 0.000 2.693 63 I HA 0.391 4.771 4.170 0.129 -0.133 0.303 63 I C -1.276 174.977 176.117 0.225 0.000 1.025 63 I CA -1.269 60.124 61.300 0.155 0.000 1.086 63 I CB 3.356 41.465 38.000 0.181 0.000 1.268 63 I HN -0.074 8.191 8.210 0.092 0.000 0.440 64 D N 3.619 124.167 120.400 0.246 0.000 2.624 64 D HA 0.299 5.130 4.640 0.317 0.000 0.257 64 D C 0.927 177.427 176.300 0.333 0.000 1.167 64 D CA -0.977 53.197 54.000 0.289 0.000 1.086 64 D CB 1.608 42.528 40.800 0.200 0.000 1.210 64 D HN -0.089 8.634 8.370 0.208 -0.227 0.631 65 F N 0.825 120.808 119.950 0.056 0.000 2.219 65 F HA 0.168 4.378 4.527 -0.528 0.000 0.294 65 F C -1.185 174.591 175.800 -0.041 0.000 1.086 65 F CA 4.030 61.906 58.000 -0.207 0.000 1.330 65 F CB -1.098 37.727 39.000 -0.291 0.000 1.047 65 F HN 0.139 8.641 8.300 0.338 0.000 0.495 66 P HA -0.119 4.478 4.420 0.294 0.000 0.225 66 P C 0.936 178.327 177.300 0.152 0.000 1.156 66 P CA 1.929 65.171 63.100 0.237 0.000 0.787 66 P CB -0.463 31.331 31.700 0.155 0.000 0.802 67 E N -1.947 118.345 120.200 0.152 0.000 2.140 67 E HA -0.126 4.263 4.350 0.064 0.000 0.191 67 E C 1.789 178.446 176.600 0.095 0.000 0.973 67 E CA 2.419 58.882 56.400 0.105 0.000 0.829 67 E CB -0.445 29.324 29.700 0.116 0.000 0.781 67 E HN 0.285 8.721 8.360 0.185 0.035 0.466 68 F N 1.521 121.464 119.950 -0.012 0.000 2.206 68 F HA -0.227 4.303 4.527 0.004 0.000 0.298 68 F C 0.983 176.699 175.800 -0.140 0.000 1.090 68 F CA 2.939 60.920 58.000 -0.031 0.000 1.323 68 F CB 0.397 39.434 39.000 0.062 0.000 1.028 68 F HN -0.792 7.685 8.300 0.295 0.000 0.492 69 L N -2.012 119.305 121.223 0.156 0.000 2.162 69 L HA -0.313 4.072 4.340 0.075 0.000 0.205 69 L C 1.345 178.193 176.870 -0.037 0.000 1.086 69 L CA 3.242 58.130 54.840 0.079 0.000 0.778 69 L CB 0.204 42.363 42.059 0.167 0.000 0.928 69 L HN -0.134 8.178 8.230 0.137 0.000 0.446 70 T N -0.245 114.307 114.554 -0.003 0.000 2.995 70 T HA -0.299 4.048 4.350 -0.005 0.000 0.269 70 T C 1.066 175.706 174.700 -0.100 0.000 1.091 70 T CA 3.717 65.803 62.100 -0.025 0.000 1.128 70 T CB -0.364 68.513 68.868 0.013 0.000 0.891 70 T HN -0.505 7.762 8.240 0.044 0.000 0.492 71 M N 0.099 119.598 119.600 -0.167 0.000 2.325 71 M HA -0.055 4.334 4.480 -0.152 0.000 0.265 71 M C 0.708 176.814 176.300 -0.324 0.000 1.094 71 M CA 3.101 58.271 55.300 -0.216 0.000 1.161 71 M CB 0.592 33.053 32.600 -0.231 0.000 1.358 71 M HN -0.747 7.407 8.290 -0.164 0.037 0.446 72 M N -3.067 116.224 119.600 -0.514 0.000 2.502 72 M HA -0.048 4.126 4.480 -0.509 0.000 0.243 72 M C 0.912 176.705 176.300 -0.845 0.000 1.130 72 M CA 1.639 56.512 55.300 -0.712 0.000 1.055 72 M CB 0.454 32.450 32.600 -1.007 0.000 1.457 72 M HN -0.650 7.314 8.290 -0.543 0.000 0.488 73 A N -1.794 120.688 122.820 -0.563 0.000 2.218 73 A HA -0.068 4.177 4.320 -0.126 0.000 0.209 73 A C 0.722 178.271 177.584 -0.058 0.000 1.168 73 A CA 1.278 53.192 52.037 -0.206 0.000 0.804 73 A CB -0.014 18.993 19.000 0.012 0.000 0.834 73 A HN 0.086 7.938 8.150 -0.420 0.046 0.482 74 R N -1.540 118.893 120.500 -0.111 0.000 2.036 74 R HA -0.151 4.178 4.340 -0.019 0.000 0.216 74 R C 1.627 177.902 176.300 -0.041 0.000 1.241 74 R CA 1.850 57.918 56.100 -0.053 0.000 0.964 74 R CB 0.438 30.698 30.300 -0.067 0.000 0.828 74 R HN -0.180 7.928 8.270 -0.184 0.051 0.468 75 K N -2.409 117.952 120.400 -0.065 0.000 2.629 75 K HA 0.005 4.314 4.320 -0.019 0.000 0.239 75 K C 1.783 178.353 176.600 -0.051 0.000 1.102 75 K CA 0.326 56.588 56.287 -0.042 0.000 1.019 75 K CB 0.655 33.130 32.500 -0.042 0.000 1.481 75 K HN 0.042 8.237 8.250 -0.091 0.000 0.455 76 M N -4.517 115.038 119.600 -0.075 0.000 2.890 76 M HA -0.359 4.061 4.480 -0.100 0.000 0.176 76 M C -1.612 174.673 176.300 -0.025 0.000 0.653 76 M CA 1.789 57.044 55.300 -0.075 0.000 0.673 76 M CB -0.506 32.039 32.600 -0.093 0.000 2.432 76 M HN 0.251 8.494 8.290 -0.080 0.000 0.273 77 K N -2.064 118.333 120.400 -0.006 0.000 2.454 77 K HA 0.197 4.519 4.320 0.004 0.000 0.279 77 K C -2.350 174.250 176.600 -0.000 0.000 1.020 77 K CA -0.878 55.412 56.287 0.006 0.000 0.850 77 K CB 1.830 34.345 32.500 0.025 0.000 1.529 77 K HN -0.443 7.695 8.250 -0.006 0.108 0.390 78 D N -1.152 119.247 120.400 -0.002 0.000 2.575 78 D HA 0.189 4.818 4.640 -0.018 0.000 0.250 78 D C -0.736 175.536 176.300 -0.047 0.000 1.279 78 D CA 0.120 54.112 54.000 -0.015 0.000 0.925 78 D CB 0.635 41.435 40.800 0.001 0.000 1.261 78 D HN 0.146 8.520 8.370 0.006 0.000 0.567 79 T N 3.881 118.378 114.554 -0.095 0.000 3.226 79 T HA 0.094 4.282 4.350 -0.270 0.000 0.378 79 T C -0.615 173.918 174.700 -0.278 0.000 1.380 79 T CA -0.018 61.940 62.100 -0.236 0.000 1.396 79 T CB 0.594 69.326 68.868 -0.226 0.000 1.044 79 T HN -0.001 8.196 8.240 -0.072 0.000 0.586 80 D N 4.435 124.718 120.400 -0.196 0.000 2.472 80 D HA -0.157 4.459 4.640 -0.040 0.000 0.237 80 D C -0.743 175.498 176.300 -0.097 0.000 1.141 80 D CA 0.819 54.774 54.000 -0.074 0.000 0.875 80 D CB 0.895 41.730 40.800 0.057 0.000 1.192 80 D HN -0.007 8.283 8.370 -0.134 0.000 0.450 81 S N 2.396 118.106 115.700 0.017 0.000 2.745 81 S HA 0.326 4.962 4.470 0.278 0.000 0.283 81 S C -1.363 173.313 174.600 0.126 0.000 1.170 81 S CA -0.597 57.671 58.200 0.113 0.000 1.119 81 S CB 1.684 64.899 63.200 0.026 0.000 1.035 81 S HN 0.074 8.395 8.310 0.018 0.000 0.483 82 E N 7.089 127.390 120.200 0.169 0.000 2.281 82 E HA 0.243 4.640 4.350 0.078 0.000 0.262 82 E C 0.086 176.731 176.600 0.076 0.000 0.933 82 E CA -1.900 54.562 56.400 0.103 0.000 0.809 82 E CB 2.577 32.342 29.700 0.109 0.000 1.242 82 E HN -0.242 8.274 8.360 0.261 0.000 0.418 83 E N 0.936 121.164 120.200 0.048 0.000 2.409 83 E HA -0.293 4.068 4.350 0.018 0.000 0.198 83 E C 1.040 177.647 176.600 0.012 0.000 1.024 83 E CA 2.500 58.914 56.400 0.024 0.000 0.861 83 E CB -0.147 29.564 29.700 0.019 0.000 0.788 83 E HN 0.385 8.773 8.360 0.046 0.000 0.521 84 E N -1.475 118.742 120.200 0.028 0.000 2.035 84 E HA -0.093 4.266 4.350 0.015 0.000 0.191 84 E C 1.307 177.889 176.600 -0.029 0.000 0.966 84 E CA 2.971 59.385 56.400 0.023 0.000 0.823 84 E CB 0.020 29.758 29.700 0.064 0.000 0.791 84 E HN 0.065 8.385 8.360 0.048 0.068 0.459 85 I N -1.535 119.020 120.570 -0.025 0.000 2.916 85 I HA -0.173 3.752 4.170 -0.409 0.000 0.267 85 I C 2.223 178.159 176.117 -0.301 0.000 1.263 85 I CA 0.866 62.025 61.300 -0.236 0.000 1.471 85 I CB -1.534 36.410 38.000 -0.093 0.000 1.089 85 I HN -0.059 8.181 8.210 0.049 0.000 0.468 86 R N 1.472 121.910 120.500 -0.104 0.000 2.057 86 R HA -0.322 4.008 4.340 -0.017 0.000 0.229 86 R C 1.710 177.933 176.300 -0.130 0.000 1.136 86 R CA 4.085 60.150 56.100 -0.058 0.000 0.952 86 R CB -0.156 30.151 30.300 0.012 0.000 0.848 86 R HN -0.438 7.739 8.270 -0.038 0.070 0.430 87 E N -1.037 119.080 120.200 -0.137 0.000 2.106 87 E HA -0.323 3.935 4.350 -0.152 0.000 0.192 87 E C 2.028 178.438 176.600 -0.316 0.000 0.984 87 E CA 2.654 58.948 56.400 -0.176 0.000 0.806 87 E CB -0.413 29.209 29.700 -0.129 0.000 0.750 87 E HN -0.231 8.068 8.360 -0.102 0.000 0.458 88 A N -0.235 122.357 122.820 -0.380 0.000 1.865 88 A HA -0.245 3.624 4.320 -0.753 0.000 0.217 88 A C 1.862 179.019 177.584 -0.711 0.000 1.191 88 A CA 3.106 54.761 52.037 -0.635 0.000 0.623 88 A CB -0.647 17.945 19.000 -0.681 0.000 0.826 88 A HN -0.500 7.459 8.150 -0.297 0.013 0.444 89 F N -0.982 118.583 119.950 -0.643 0.000 2.269 89 F HA -0.212 4.196 4.527 -0.199 0.000 0.301 89 F C 1.710 177.327 175.800 -0.304 0.000 1.082 89 F CA 1.142 58.902 58.000 -0.400 0.000 1.360 89 F CB 0.055 38.763 39.000 -0.488 0.000 1.041 89 F HN -0.670 7.359 8.300 -0.452 0.000 0.512 90 R N -2.709 117.723 120.500 -0.114 0.000 2.148 90 R HA -0.244 4.030 4.340 -0.110 0.000 0.223 90 R C 0.720 176.914 176.300 -0.177 0.000 1.088 90 R CA 2.165 58.183 56.100 -0.137 0.000 0.985 90 R CB -0.131 30.082 30.300 -0.146 0.000 0.880 90 R HN -0.506 7.529 8.270 -0.179 0.127 0.451 91 V N -5.008 114.680 119.914 -0.376 0.000 3.307 91 V HA 0.012 4.007 4.120 -0.207 0.000 0.253 91 V C 0.540 176.479 176.094 -0.259 0.000 1.149 91 V CA 0.811 62.872 62.300 -0.398 0.000 1.112 91 V CB -0.036 31.403 31.823 -0.640 0.000 0.777 91 V HN -0.552 7.173 8.190 -0.542 0.139 0.464 92 F N -2.857 117.134 119.950 0.068 0.000 2.754 92 F HA 0.131 4.707 4.527 0.081 0.000 0.297 92 F C 0.012 175.895 175.800 0.139 0.000 1.122 92 F CA -0.247 57.809 58.000 0.094 0.000 1.400 92 F CB 0.452 39.494 39.000 0.069 0.000 1.117 92 F HN -0.617 7.344 8.300 -0.403 0.098 0.587 93 D N -0.572 119.999 120.400 0.285 0.000 2.477 93 D HA 0.197 4.974 4.640 0.227 0.000 0.239 93 D C -0.571 175.776 176.300 0.079 0.000 1.102 93 D CA -1.445 52.673 54.000 0.197 0.000 0.901 93 D CB -0.801 40.089 40.800 0.150 0.000 1.026 93 D HN -0.691 7.753 8.370 0.195 0.042 0.515 94 K N 3.717 124.167 120.400 0.083 0.000 2.373 94 K HA 0.108 4.441 4.320 0.022 0.000 0.200 94 K C 0.236 176.859 176.600 0.039 0.000 1.054 94 K CA 0.324 56.638 56.287 0.046 0.000 1.065 94 K CB 0.511 33.046 32.500 0.059 0.000 0.886 94 K HN 0.097 8.415 8.250 0.114 0.000 0.546 95 D N -0.835 119.595 120.400 0.050 0.000 2.262 95 D HA -0.082 4.579 4.640 0.036 0.000 0.212 95 D C 1.262 177.580 176.300 0.030 0.000 0.964 95 D CA 0.561 54.587 54.000 0.043 0.000 0.875 95 D CB 1.196 42.031 40.800 0.058 0.000 0.996 95 D HN -0.228 8.184 8.370 0.070 0.000 0.497 96 G N 0.132 108.945 108.800 0.022 0.000 2.699 96 G HA2 -0.272 3.664 3.960 -0.040 0.000 0.198 96 G HA3 -0.272 3.689 3.960 0.002 0.000 0.198 96 G C 0.174 175.072 174.900 -0.003 0.000 1.033 96 G CA -0.074 45.021 45.100 -0.007 0.000 0.728 96 G HN -0.296 8.223 8.290 0.033 -0.209 0.484 97 N N 2.833 121.575 118.700 0.070 0.000 2.322 97 N HA -0.284 4.557 4.740 0.169 0.000 0.189 97 N C 1.314 176.822 175.510 -0.003 0.000 1.012 97 N CA 0.302 53.456 53.050 0.173 0.000 0.880 97 N CB -0.224 38.445 38.487 0.303 0.000 0.967 97 N HN -0.418 8.377 8.380 0.083 -0.365 0.439 98 G N -1.508 107.191 108.800 -0.168 0.000 2.248 98 G HA2 -0.479 3.456 3.960 -0.479 0.000 0.263 98 G HA3 -0.479 3.042 3.960 -0.733 0.000 0.263 98 G C -1.916 172.546 174.900 -0.730 0.000 1.082 98 G CA 0.340 45.106 45.100 -0.557 0.000 0.863 98 G HN -0.522 7.860 8.290 -0.046 -0.120 0.495 99 Y N -4.086 116.417 120.300 0.337 0.000 2.552 99 Y HA 0.319 5.267 4.550 0.509 -0.093 0.337 99 Y C -1.128 174.937 175.900 0.275 0.000 1.094 99 Y CA -1.483 56.834 58.100 0.363 0.000 1.028 99 Y CB 3.751 42.329 38.460 0.198 0.000 1.321 99 Y HN -0.583 8.067 8.280 0.229 -0.232 0.456 100 I N 2.899 123.664 120.570 0.325 0.000 2.325 100 I HA 0.146 4.583 4.170 0.204 -0.144 0.291 100 I C -0.467 175.712 176.117 0.104 0.000 1.019 100 I CA -0.295 61.104 61.300 0.165 0.000 1.302 100 I CB 0.779 38.794 38.000 0.025 0.000 1.401 100 I HN -0.015 8.376 8.210 0.301 0.000 0.485 101 S N 6.938 122.686 115.700 0.081 0.000 2.593 101 S HA 0.398 4.886 4.470 0.030 0.000 0.297 101 S C 0.505 175.101 174.600 -0.007 0.000 1.112 101 S CA -1.904 56.316 58.200 0.034 0.000 1.043 101 S CB 2.859 66.082 63.200 0.038 0.000 1.054 101 S HN -0.477 8.079 8.310 0.098 -0.187 0.516 102 A N 4.190 126.997 122.820 -0.021 0.000 1.948 102 A HA -0.388 3.906 4.320 -0.044 0.000 0.220 102 A C 0.899 178.466 177.584 -0.028 0.000 1.177 102 A CA 3.306 55.324 52.037 -0.031 0.000 0.636 102 A CB -0.586 18.398 19.000 -0.027 0.000 0.815 102 A HN 0.745 8.885 8.150 -0.016 0.000 0.449 103 A N -3.061 119.734 122.820 -0.041 0.000 1.845 103 A HA -0.405 3.876 4.320 -0.065 0.000 0.215 103 A C 1.738 179.244 177.584 -0.130 0.000 1.195 103 A CA 2.943 54.925 52.037 -0.093 0.000 0.616 103 A CB -0.729 18.198 19.000 -0.121 0.000 0.832 103 A HN 0.125 8.239 8.150 -0.034 0.015 0.443 104 E N -1.017 119.127 120.200 -0.093 0.000 2.065 104 E HA -0.404 3.893 4.350 -0.089 0.000 0.201 104 E C 2.521 179.155 176.600 0.058 0.000 1.016 104 E CA 3.112 59.496 56.400 -0.026 0.000 0.818 104 E CB -0.446 29.285 29.700 0.052 0.000 0.749 104 E HN -0.066 8.256 8.360 -0.063 0.000 0.453 105 L N -1.924 119.316 121.223 0.028 0.000 2.051 105 L HA -0.374 3.978 4.340 0.019 0.000 0.214 105 L C 1.323 178.234 176.870 0.069 0.000 1.076 105 L CA 3.432 58.279 54.840 0.012 0.000 0.758 105 L CB -0.093 41.923 42.059 -0.072 0.000 0.890 105 L HN -0.243 7.987 8.230 -0.000 0.000 0.433 106 R N -2.993 117.559 120.500 0.087 0.000 2.081 106 R HA -0.418 3.979 4.340 0.095 0.000 0.235 106 R C 1.899 178.350 176.300 0.252 0.000 1.131 106 R CA 3.508 59.699 56.100 0.152 0.000 0.960 106 R CB -0.425 29.982 30.300 0.179 0.000 0.856 106 R HN -0.385 7.810 8.270 0.049 0.104 0.436 107 H N -1.897 117.199 119.070 0.043 0.000 2.547 107 H HA -0.021 4.558 4.556 0.039 0.000 0.272 107 H C 2.217 177.584 175.328 0.066 0.000 0.989 107 H CA 1.682 57.759 56.048 0.049 0.000 1.214 107 H CB 0.274 30.067 29.762 0.051 0.000 1.389 107 H HN -0.399 7.994 8.280 0.336 0.088 0.577 108 V N 0.572 120.614 119.914 0.214 0.000 2.599 108 V HA -0.297 3.928 4.120 0.175 0.000 0.245 108 V C 0.973 177.154 176.094 0.145 0.000 1.046 108 V CA 3.113 65.528 62.300 0.191 0.000 1.065 108 V CB -0.314 31.673 31.823 0.274 0.000 0.703 108 V HN -0.210 7.928 8.190 0.210 0.178 0.464 109 M N -0.808 118.862 119.600 0.117 0.000 2.229 109 M HA -0.179 4.356 4.480 0.091 0.000 0.264 109 M C 1.899 178.233 176.300 0.056 0.000 1.063 109 M CA 2.393 57.742 55.300 0.081 0.000 1.114 109 M CB -1.220 31.413 32.600 0.056 0.000 1.387 109 M HN -0.106 8.255 8.290 0.119 0.000 0.420 110 T N -3.516 111.066 114.554 0.047 0.000 2.985 110 T HA -0.193 4.164 4.350 0.013 0.000 0.266 110 T C 1.548 176.257 174.700 0.016 0.000 1.076 110 T CA 2.934 65.043 62.100 0.015 0.000 1.135 110 T CB -0.752 68.105 68.868 -0.019 0.000 0.890 110 T HN -0.539 7.722 8.240 0.062 0.017 0.480 111 N N 1.517 120.237 118.700 0.033 0.000 2.207 111 N HA -0.162 4.587 4.740 0.015 0.000 0.182 111 N C 1.417 176.947 175.510 0.033 0.000 1.020 111 N CA 2.204 55.273 53.050 0.031 0.000 0.858 111 N CB -0.215 38.302 38.487 0.049 0.000 0.991 111 N HN -0.751 7.545 8.380 0.053 0.116 0.427 112 L N -2.658 118.594 121.223 0.048 0.000 2.081 112 L HA -0.233 4.130 4.340 0.039 0.000 0.212 112 L C 1.338 178.226 176.870 0.030 0.000 1.080 112 L CA 1.864 56.730 54.840 0.044 0.000 0.754 112 L CB 0.428 42.526 42.059 0.064 0.000 0.893 112 L HN -0.392 7.877 8.230 0.064 0.000 0.433 113 G N -5.844 102.973 108.800 0.027 0.000 2.188 113 G HA2 -0.244 3.724 3.960 0.013 0.000 0.112 113 G HA3 -0.244 3.727 3.960 0.017 0.000 0.112 113 G C -0.585 174.326 174.900 0.018 0.000 1.048 113 G CA -0.547 44.564 45.100 0.018 0.000 0.720 113 G HN -0.642 7.652 8.290 0.031 0.015 0.487 114 E N 0.367 120.580 120.200 0.021 0.000 2.639 114 E HA 0.375 4.734 4.350 0.015 0.000 0.219 114 E C -0.900 175.708 176.600 0.013 0.000 0.800 114 E CA -1.941 54.470 56.400 0.018 0.000 1.002 114 E CB 2.445 32.160 29.700 0.025 0.000 1.621 114 E HN -0.364 8.011 8.360 0.025 0.000 0.396 115 K N 0.394 120.801 120.400 0.012 0.000 2.865 115 K HA 0.206 4.530 4.320 0.007 0.000 0.259 115 K C -1.892 174.712 176.600 0.007 0.000 1.236 115 K CA 0.134 56.425 56.287 0.008 0.000 1.024 115 K CB 0.440 32.943 32.500 0.004 0.000 1.344 115 K HN 0.209 8.466 8.250 0.012 0.000 0.558 116 L N 3.977 125.206 121.223 0.010 0.000 2.307 116 L HA 0.384 4.904 4.340 0.003 -0.178 0.284 116 L C 0.132 177.007 176.870 0.009 0.000 1.023 116 L CA -0.593 54.251 54.840 0.007 0.000 0.810 116 L CB 1.838 43.901 42.059 0.007 0.000 1.231 116 L HN -0.005 8.234 8.230 0.014 0.000 0.423 117 T N 4.145 118.702 114.554 0.005 0.000 2.868 117 T HA -0.077 4.279 4.350 0.009 0.000 0.292 117 T C 0.891 175.596 174.700 0.008 0.000 1.028 117 T CA -0.117 61.987 62.100 0.007 0.000 1.059 117 T CB 1.178 70.047 68.868 0.003 0.000 0.991 117 T HN -0.277 8.088 8.240 0.001 -0.123 0.531 118 D N 2.201 122.609 120.400 0.013 0.000 2.190 118 D HA -0.383 4.268 4.640 0.019 0.000 0.200 118 D C 1.768 178.069 176.300 0.001 0.000 0.992 118 D CA 4.258 58.266 54.000 0.013 0.000 0.854 118 D CB -0.092 40.717 40.800 0.016 0.000 0.936 118 D HN 0.506 8.885 8.370 0.014 0.000 0.462 119 E N -2.543 117.656 120.200 -0.001 0.000 2.077 119 E HA -0.355 3.990 4.350 -0.008 0.000 0.193 119 E C 2.522 179.114 176.600 -0.013 0.000 0.989 119 E CA 3.065 59.461 56.400 -0.008 0.000 0.800 119 E CB -0.690 29.006 29.700 -0.006 0.000 0.746 119 E HN 0.564 8.902 8.360 0.001 0.023 0.452 120 E N -0.392 119.801 120.200 -0.012 0.000 2.047 120 E HA -0.268 4.069 4.350 -0.023 0.000 0.191 120 E C 2.600 179.183 176.600 -0.028 0.000 0.987 120 E CA 2.657 59.045 56.400 -0.020 0.000 0.799 120 E CB -0.057 29.634 29.700 -0.015 0.000 0.752 120 E HN -0.518 7.749 8.360 -0.008 0.089 0.449 121 V N 0.496 120.397 119.914 -0.022 0.000 2.237 121 V HA -0.448 3.644 4.120 -0.047 0.000 0.245 121 V C 1.736 177.805 176.094 -0.042 0.000 1.046 121 V CA 4.432 66.712 62.300 -0.033 0.000 1.007 121 V CB -0.236 31.580 31.823 -0.012 0.000 0.638 121 V HN -0.623 7.560 8.190 -0.011 0.000 0.445 122 D N -1.267 119.115 120.400 -0.029 0.000 2.116 122 D HA -0.424 4.196 4.640 -0.034 0.000 0.193 122 D C 2.343 178.619 176.300 -0.040 0.000 0.998 122 D CA 3.899 57.880 54.000 -0.031 0.000 0.836 122 D CB -0.037 40.750 40.800 -0.021 0.000 0.951 122 D HN -0.476 7.882 8.370 -0.019 0.000 0.449 123 E N -0.768 119.409 120.200 -0.037 0.000 2.153 123 E HA -0.320 4.008 4.350 -0.038 0.000 0.194 123 E C 2.345 178.910 176.600 -0.057 0.000 0.988 123 E CA 2.621 58.996 56.400 -0.041 0.000 0.811 123 E CB -0.062 29.617 29.700 -0.035 0.000 0.746 123 E HN -0.645 7.696 8.360 -0.031 0.000 0.466 124 M N -0.196 119.363 119.600 -0.068 0.000 2.062 124 M HA -0.423 4.000 4.480 -0.095 0.000 0.259 124 M C 2.258 178.490 176.300 -0.113 0.000 1.076 124 M CA 4.561 59.803 55.300 -0.097 0.000 1.122 124 M CB 0.232 32.767 32.600 -0.108 0.000 1.312 124 M HN -0.413 7.719 8.290 -0.060 0.121 0.412 125 I N -2.815 117.689 120.570 -0.110 0.000 2.300 125 I HA -0.448 3.637 4.170 -0.142 0.000 0.252 125 I C 2.043 178.109 176.117 -0.085 0.000 1.119 125 I CA 2.756 63.991 61.300 -0.109 0.000 1.384 125 I CB -1.636 36.314 38.000 -0.083 0.000 1.062 125 I HN -0.336 7.814 8.210 -0.099 0.000 0.426 126 R N -0.907 119.551 120.500 -0.069 0.000 2.073 126 R HA -0.348 3.963 4.340 -0.048 0.000 0.229 126 R C 1.140 177.404 176.300 -0.060 0.000 1.120 126 R CA 3.112 59.180 56.100 -0.055 0.000 0.967 126 R CB -0.051 30.223 30.300 -0.044 0.000 0.862 126 R HN -0.560 7.550 8.270 -0.067 0.120 0.436 127 E N -2.699 117.458 120.200 -0.071 0.000 2.204 127 E HA -0.198 4.117 4.350 -0.058 0.000 0.194 127 E C 0.880 177.428 176.600 -0.087 0.000 0.989 127 E CA 1.994 58.350 56.400 -0.073 0.000 0.824 127 E CB 0.141 29.793 29.700 -0.079 0.000 0.756 127 E HN -0.464 7.762 8.360 -0.075 0.088 0.477 128 A N -3.572 119.180 122.820 -0.112 0.000 2.147 128 A HA 0.021 4.265 4.320 -0.127 0.000 0.211 128 A C -0.400 177.131 177.584 -0.088 0.000 1.160 128 A CA 0.336 52.294 52.037 -0.131 0.000 0.781 128 A CB 0.811 19.685 19.000 -0.211 0.000 0.842 128 A HN -0.694 7.270 8.150 -0.117 0.115 0.475 129 D N -0.061 120.297 120.400 -0.069 0.000 2.508 129 D HA 0.032 5.065 4.640 -0.033 -0.412 0.224 129 D C 0.546 176.829 176.300 -0.029 0.000 1.171 129 D CA 0.235 54.210 54.000 -0.041 0.000 1.006 129 D CB -1.197 39.580 40.800 -0.038 0.000 1.073 129 D HN -0.509 7.670 8.370 -0.075 0.146 0.513 130 I N -0.355 120.202 120.570 -0.022 0.000 2.703 130 I HA 0.026 4.185 4.170 -0.018 0.000 0.259 130 I C 0.437 176.552 176.117 -0.003 0.000 1.151 130 I CA 1.527 62.819 61.300 -0.014 0.000 1.470 130 I CB 0.590 38.583 38.000 -0.012 0.000 1.112 130 I HN -0.125 8.197 8.210 -0.022 -0.125 0.437 131 D N -1.927 118.476 120.400 0.006 0.000 2.498 131 D HA 0.122 4.767 4.640 0.008 0.000 0.223 131 D C 0.526 176.834 176.300 0.013 0.000 1.125 131 D CA -0.104 53.904 54.000 0.013 0.000 0.835 131 D CB 0.734 41.550 40.800 0.027 0.000 1.086 131 D HN -0.320 8.343 8.370 0.008 -0.289 0.510 132 G N 0.035 108.842 108.800 0.011 0.000 2.641 132 G HA2 -0.128 3.836 3.960 0.006 0.000 0.211 132 G HA3 -0.128 4.035 3.960 0.014 -0.195 0.211 132 G C -0.959 173.935 174.900 -0.009 0.000 1.190 132 G CA 0.276 45.380 45.100 0.006 0.000 0.842 132 G HN -0.663 7.869 8.290 0.009 -0.237 0.585 133 D N -0.847 119.545 120.400 -0.013 0.000 4.733 133 D HA -0.377 4.291 4.640 -0.023 -0.042 0.239 133 D C 0.277 176.565 176.300 -0.022 0.000 1.075 133 D CA 0.892 54.881 54.000 -0.019 0.000 1.258 133 D CB -2.015 38.775 40.800 -0.016 0.000 0.761 133 D HN -0.469 8.077 8.370 -0.012 -0.183 0.378 134 G N 1.124 109.910 108.800 -0.023 0.000 2.259 134 G HA2 -0.519 3.427 3.960 -0.023 0.000 0.217 134 G HA3 -0.519 3.425 3.960 -0.026 0.000 0.217 134 G C -1.502 173.385 174.900 -0.023 0.000 1.001 134 G CA 0.165 45.251 45.100 -0.024 0.000 0.627 134 G HN 0.471 8.915 8.290 -0.025 -0.169 0.501 135 Q N -0.921 118.868 119.800 -0.019 0.000 2.527 135 Q HA 0.311 4.659 4.340 0.013 0.000 0.280 135 Q C -2.861 173.157 176.000 0.030 0.000 0.977 135 Q CA -0.455 55.348 55.803 -0.001 0.000 0.837 135 Q CB 3.815 32.524 28.738 -0.049 0.000 1.454 135 Q HN -0.648 7.633 8.270 -0.019 -0.023 0.387 136 V N 2.095 122.058 119.914 0.081 0.000 2.864 136 V HA 0.877 5.308 4.120 0.068 -0.269 0.314 136 V C -0.775 175.458 176.094 0.232 0.000 1.073 136 V CA -2.686 59.669 62.300 0.091 0.000 0.956 136 V CB 3.417 35.243 31.823 0.004 0.000 1.023 136 V HN -0.194 8.061 8.190 0.108 0.000 0.435 137 N N 2.307 121.145 118.700 0.229 0.000 3.201 137 N HA 0.297 5.387 4.740 0.584 0.000 0.344 137 N C -0.085 175.570 175.510 0.242 0.000 1.465 137 N CA -1.571 51.718 53.050 0.399 0.000 0.731 137 N CB 1.711 40.487 38.487 0.481 0.000 1.677 137 N HN -0.569 8.024 8.380 0.158 -0.118 0.631 138 Y N 1.113 121.647 120.300 0.390 0.000 2.049 138 Y HA -0.425 4.241 4.550 0.192 0.000 0.277 138 Y C 1.830 177.849 175.900 0.197 0.000 1.143 138 Y CA 4.604 62.908 58.100 0.341 0.000 1.115 138 Y CB 0.292 39.011 38.460 0.431 0.000 0.975 138 Y HN 0.535 9.275 8.280 0.767 0.000 0.487 139 E N -1.276 119.229 120.200 0.508 0.000 2.068 139 E HA -0.602 3.948 4.350 0.334 0.000 0.207 139 E C 2.357 179.096 176.600 0.232 0.000 1.032 139 E CA 3.631 60.221 56.400 0.317 0.000 0.839 139 E CB -0.434 29.389 29.700 0.205 0.000 0.758 139 E HN 0.181 8.830 8.360 0.483 0.000 0.457 140 E N -1.232 119.075 120.200 0.178 0.000 2.065 140 E HA -0.410 3.978 4.350 0.063 0.000 0.201 140 E C 2.179 178.820 176.600 0.069 0.000 1.016 140 E CA 3.083 59.536 56.400 0.089 0.000 0.818 140 E CB -0.109 29.627 29.700 0.061 0.000 0.749 140 E HN -0.604 8.179 8.360 0.197 -0.305 0.453 141 F N -1.674 118.232 119.950 -0.075 0.000 2.202 141 F HA -0.203 4.245 4.527 -0.131 0.000 0.301 141 F C 1.690 177.465 175.800 -0.043 0.000 1.082 141 F CA 3.227 61.151 58.000 -0.128 0.000 1.313 141 F CB 0.188 39.009 39.000 -0.297 0.000 1.024 141 F HN -0.466 7.948 8.300 0.191 0.000 0.495 142 V N -2.504 117.603 119.914 0.322 0.000 2.719 142 V HA -0.360 3.942 4.120 0.302 0.000 0.252 142 V C 1.733 177.917 176.094 0.150 0.000 1.065 142 V CA 2.738 65.200 62.300 0.269 0.000 1.086 142 V CB -0.559 31.452 31.823 0.314 0.000 0.700 142 V HN -0.438 7.824 8.190 0.320 0.120 0.467 143 Q N -0.089 119.773 119.800 0.102 0.000 2.384 143 Q HA 0.154 4.527 4.340 0.056 0.000 0.207 143 Q C 1.178 177.176 176.000 -0.003 0.000 0.904 143 Q CA 1.031 56.864 55.803 0.050 0.000 0.933 143 Q CB 0.389 29.158 28.738 0.052 0.000 1.077 143 Q HN -0.363 7.851 8.270 0.115 0.125 0.522 144 M N -3.591 115.978 119.600 -0.051 0.000 2.466 144 M HA 0.024 4.451 4.480 -0.089 0.000 0.265 144 M C 0.983 177.200 176.300 -0.137 0.000 1.122 144 M CA 2.513 57.739 55.300 -0.123 0.000 1.157 144 M CB 0.527 32.994 32.600 -0.221 0.000 1.352 144 M HN -0.050 8.174 8.290 -0.041 0.041 0.464 145 M N -0.262 119.257 119.600 -0.134 0.000 2.248 145 M HA -0.014 4.392 4.480 -0.123 0.000 0.265 145 M C 0.074 176.368 176.300 -0.010 0.000 1.079 145 M CA 0.686 55.935 55.300 -0.085 0.000 1.150 145 M CB 1.076 33.662 32.600 -0.025 0.000 1.366 145 M HN -0.367 7.854 8.290 -0.114 0.000 0.433 146 T N -0.734 113.833 114.554 0.021 0.000 2.806 146 T HA 0.050 4.417 4.350 0.029 0.000 0.290 146 T C -1.223 173.486 174.700 0.015 0.000 0.966 146 T CA -0.565 61.553 62.100 0.031 0.000 1.060 146 T CB 0.693 69.595 68.868 0.056 0.000 0.927 146 T HN -0.585 7.676 8.240 0.034 0.000 0.485 147 A N 3.465 126.291 122.820 0.010 0.000 2.562 147 A HA 0.026 4.351 4.320 0.008 0.000 0.305 147 A C -1.572 176.014 177.584 0.004 0.000 1.059 147 A CA 0.049 52.088 52.037 0.004 0.000 0.835 147 A CB 1.779 20.774 19.000 -0.008 0.000 1.299 147 A HN -0.105 8.052 8.150 0.012 0.000 0.392 148 K N 0.000 120.403 120.400 0.006 0.000 2.780 148 K HA 0.000 4.324 4.320 0.006 0.000 0.191 148 K CA 0.000 56.290 56.287 0.005 0.000 0.838 148 K CB 0.000 32.504 32.500 0.007 0.000 1.064 148 K HN 0.000 8.254 8.250 0.007 0.000 0.543