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 1x3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMGT VMDVLKGDNR FSMLVAAIQS AGLTETLNRE GVYTVFAPTN DATA SEQUENCE EAFRALPPRE RSRLLGDAKE LANILKYHIG DEILVSGGIG ALVRLKSLQG DATA SEQUENCE DKLEVSLKNN VVSVNKEPVA EPDIMATNGV VHVITNVLQP SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -1.372 114.327 115.700 -0.001 0.000 5.984 2 S HA 0.150 4.619 4.470 -0.001 0.000 0.117 2 S C -1.190 173.409 174.600 -0.001 0.000 1.161 2 S CA 0.085 58.284 58.200 -0.001 0.000 1.393 2 S CB 0.826 64.026 63.200 -0.001 0.000 1.908 2 S HN -0.107 8.203 8.310 -0.001 0.000 0.533 3 S N 2.896 118.596 115.700 -0.001 0.000 2.539 3 S HA 0.371 4.841 4.470 -0.001 0.000 0.235 3 S C -0.780 173.820 174.600 -0.001 0.000 1.326 3 S CA -0.148 58.052 58.200 -0.001 0.000 1.183 3 S CB 0.447 63.647 63.200 -0.001 0.000 1.073 3 S HN -0.088 8.221 8.310 -0.001 0.000 0.480 4 G N 2.035 110.835 108.800 -0.001 0.000 3.243 4 G HA2 0.327 4.287 3.960 -0.001 0.000 0.248 4 G HA3 0.327 4.287 3.960 -0.001 0.000 0.248 4 G C -0.230 174.669 174.900 -0.001 0.000 1.267 4 G CA 0.077 45.176 45.100 -0.001 0.000 0.906 4 G HN -0.169 8.121 8.290 -0.001 0.000 0.592 5 S N -1.206 114.493 115.700 -0.001 0.000 1.480 5 S HA -0.290 4.179 4.470 -0.001 0.000 0.244 5 S C 1.133 175.733 174.600 -0.001 0.000 0.702 5 S CA 1.891 60.091 58.200 -0.001 0.000 1.288 5 S CB -0.417 62.782 63.200 -0.001 0.000 1.411 5 S HN 0.152 8.461 8.310 -0.001 0.000 0.505 6 S N 2.071 117.771 115.700 -0.001 0.000 2.389 6 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 6 S C 0.232 174.831 174.600 -0.001 0.000 1.048 6 S CA 1.939 60.138 58.200 -0.001 0.000 1.117 6 S CB 0.606 63.806 63.200 -0.001 0.000 1.020 6 S HN 0.174 8.416 8.310 -0.001 0.067 0.430 7 G N -2.390 106.409 108.800 -0.001 0.000 2.361 7 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.331 7 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.331 7 G C -1.961 172.939 174.900 -0.000 0.000 1.324 7 G CA -0.530 44.570 45.100 -0.000 0.000 0.984 7 G HN -0.138 8.151 8.290 -0.001 0.000 0.586 8 M N -0.739 118.861 119.600 0.000 0.000 2.828 8 M HA 0.464 4.944 4.480 0.000 0.000 0.284 8 M C -1.180 175.122 176.300 0.002 0.000 1.166 8 M CA -0.273 55.027 55.300 0.000 0.000 0.770 8 M CB 3.116 35.716 32.600 -0.001 0.000 1.741 8 M HN 0.116 8.406 8.290 0.001 0.000 0.443 9 G N 1.050 109.851 108.800 0.002 0.000 2.455 9 G HA2 0.156 4.120 3.960 0.006 0.000 0.298 9 G HA3 0.156 4.121 3.960 0.009 0.000 0.298 9 G C -2.308 172.594 174.900 0.004 0.000 1.349 9 G CA 0.378 45.481 45.100 0.006 0.000 1.220 9 G HN 0.006 8.296 8.290 -0.000 0.000 0.598 10 T N 3.423 117.980 114.554 0.006 0.000 2.855 10 T HA 0.052 4.404 4.350 0.004 0.000 0.314 10 T C 1.506 176.208 174.700 0.003 0.000 1.077 10 T CA -1.337 60.767 62.100 0.007 0.000 1.095 10 T CB 1.099 69.975 68.868 0.013 0.000 0.987 10 T HN -0.448 7.951 8.240 0.008 -0.155 0.546 11 V N 4.528 124.441 119.914 -0.002 0.000 2.236 11 V HA -0.495 3.601 4.120 -0.040 0.000 0.255 11 V C 1.017 177.106 176.094 -0.007 0.000 1.068 11 V CA 4.239 66.528 62.300 -0.018 0.000 1.044 11 V CB 0.081 31.897 31.823 -0.012 0.000 0.653 11 V HN 0.731 8.924 8.190 0.005 0.000 0.448 12 M N -2.606 116.996 119.600 0.003 0.000 2.065 12 M HA -0.368 4.116 4.480 0.007 0.000 0.259 12 M C 2.160 178.473 176.300 0.022 0.000 1.071 12 M CA 2.780 58.085 55.300 0.008 0.000 1.109 12 M CB -1.607 30.994 32.600 0.002 0.000 1.313 12 M HN -0.071 8.224 8.290 0.007 0.000 0.408 13 D N 0.555 120.966 120.400 0.018 0.000 2.133 13 D HA -0.326 4.326 4.640 0.020 0.000 0.192 13 D C 2.486 178.807 176.300 0.036 0.000 1.001 13 D CA 3.666 57.679 54.000 0.021 0.000 0.844 13 D CB -0.318 40.491 40.800 0.014 0.000 0.944 13 D HN -0.775 7.602 8.370 0.013 0.000 0.447 14 V N -0.708 119.228 119.914 0.036 0.000 2.439 14 V HA -0.444 3.707 4.120 0.052 0.000 0.253 14 V C 2.151 178.322 176.094 0.127 0.000 1.074 14 V CA 4.200 66.536 62.300 0.059 0.000 1.076 14 V CB -0.235 31.607 31.823 0.032 0.000 0.664 14 V HN 0.802 8.881 8.190 0.022 0.123 0.461 15 L N -2.945 118.352 121.223 0.122 0.000 2.127 15 L HA -0.295 4.303 4.340 0.430 0.000 0.203 15 L C 1.363 178.325 176.870 0.153 0.000 1.080 15 L CA 2.490 57.459 54.840 0.215 0.000 0.768 15 L CB -0.473 41.664 42.059 0.131 0.000 0.924 15 L HN -0.039 8.077 8.230 0.071 0.156 0.444 16 K N -2.270 118.176 120.400 0.077 0.000 2.063 16 K HA -0.328 4.011 4.320 0.033 0.000 0.208 16 K C 2.457 179.069 176.600 0.020 0.000 1.048 16 K CA 2.953 59.263 56.287 0.037 0.000 0.928 16 K CB -0.085 32.428 32.500 0.021 0.000 0.713 16 K HN -0.122 7.978 8.250 0.062 0.187 0.442 17 G N -2.143 106.673 108.800 0.027 0.000 2.433 17 G HA2 -0.228 3.729 3.960 -0.006 0.000 0.216 17 G HA3 -0.228 3.740 3.960 0.013 0.000 0.216 17 G C -0.225 174.660 174.900 -0.026 0.000 1.186 17 G CA 0.162 45.265 45.100 0.005 0.000 0.779 17 G HN 0.138 8.337 8.290 0.043 0.116 0.543 18 D N 1.057 121.448 120.400 -0.016 0.000 2.371 18 D HA -0.043 4.496 4.640 -0.169 0.000 0.256 18 D C 0.597 176.758 176.300 -0.231 0.000 1.193 18 D CA 0.998 54.897 54.000 -0.169 0.000 0.881 18 D CB 1.123 41.759 40.800 -0.274 0.000 1.143 18 D HN -0.677 7.733 8.370 0.065 0.000 0.473 19 N N 5.406 123.957 118.700 -0.248 0.000 2.188 19 N HA -0.272 4.384 4.740 -0.140 0.000 0.184 19 N C 1.532 176.875 175.510 -0.278 0.000 1.018 19 N CA 3.196 56.125 53.050 -0.202 0.000 0.858 19 N CB 0.451 38.845 38.487 -0.155 0.000 0.989 19 N HN 0.429 8.670 8.380 -0.232 0.000 0.426 20 R N -2.872 117.342 120.500 -0.476 0.000 2.154 20 R HA -0.348 3.973 4.340 -0.258 -0.136 0.248 20 R C 0.164 176.300 176.300 -0.274 0.000 1.155 20 R CA 2.738 58.542 56.100 -0.493 0.000 0.979 20 R CB 0.025 29.845 30.300 -0.799 0.000 0.869 20 R HN -0.602 7.465 8.270 -0.538 -0.120 0.452 21 F N -5.590 114.341 119.950 -0.032 0.000 2.942 21 F HA 0.449 4.946 4.527 -0.050 0.000 0.324 21 F C 0.415 176.168 175.800 -0.079 0.000 1.265 21 F CA -3.301 54.677 58.000 -0.036 0.000 1.255 21 F CB -2.109 36.902 39.000 0.018 0.000 1.048 21 F HN -0.889 6.867 8.300 -0.710 0.118 0.512 22 S N 3.199 118.872 115.700 -0.045 0.000 2.339 22 S HA -0.056 4.399 4.470 -0.024 0.000 0.213 22 S C 1.614 176.143 174.600 -0.118 0.000 1.033 22 S CA 2.585 60.742 58.200 -0.072 0.000 0.950 22 S CB 0.830 63.970 63.200 -0.099 0.000 0.893 22 S HN 0.096 8.278 8.310 -0.112 0.060 0.492 23 M N 2.207 121.663 119.600 -0.240 0.000 2.331 23 M HA -0.275 4.097 4.480 -0.181 0.000 0.260 23 M C 1.761 177.904 176.300 -0.261 0.000 1.072 23 M CA 3.200 58.315 55.300 -0.309 0.000 1.065 23 M CB -0.384 31.890 32.600 -0.543 0.000 1.392 23 M HN 0.154 8.280 8.290 -0.272 0.000 0.427 24 L N -1.758 119.327 121.223 -0.229 0.000 2.005 24 L HA -0.172 4.288 4.340 0.201 0.000 0.207 24 L C 1.356 178.258 176.870 0.053 0.000 1.072 24 L CA 3.091 57.963 54.840 0.053 0.000 0.744 24 L CB -0.712 41.470 42.059 0.205 0.000 0.895 24 L HN -0.431 7.615 8.230 -0.244 0.038 0.433 25 V N 0.194 120.127 119.914 0.032 0.000 2.231 25 V HA -0.660 3.480 4.120 0.035 0.000 0.250 25 V C 2.005 178.107 176.094 0.013 0.000 1.058 25 V CA 4.372 66.688 62.300 0.026 0.000 1.022 25 V CB -0.741 31.094 31.823 0.021 0.000 0.640 25 V HN -0.485 7.657 8.190 0.030 0.066 0.445 26 A N -2.104 120.714 122.820 -0.003 0.000 1.940 26 A HA -0.431 3.888 4.320 -0.003 0.000 0.221 26 A C 1.635 179.228 177.584 0.015 0.000 1.190 26 A CA 3.361 55.397 52.037 -0.002 0.000 0.647 26 A CB -1.199 17.791 19.000 -0.017 0.000 0.821 26 A HN -0.331 7.807 8.150 -0.021 0.000 0.457 27 A N -2.259 120.582 122.820 0.034 0.000 1.902 27 A HA -0.330 4.019 4.320 0.047 0.000 0.217 27 A C 2.017 179.621 177.584 0.033 0.000 1.181 27 A CA 2.819 54.887 52.037 0.052 0.000 0.623 27 A CB -0.764 18.296 19.000 0.101 0.000 0.818 27 A HN -0.061 7.996 8.150 0.036 0.114 0.443 28 I N -0.493 120.094 120.570 0.028 0.000 2.113 28 I HA -0.613 3.565 4.170 0.012 0.000 0.238 28 I C 1.803 177.922 176.117 0.004 0.000 1.070 28 I CA 4.073 65.381 61.300 0.013 0.000 1.332 28 I CB -0.279 37.727 38.000 0.010 0.000 1.044 28 I HN -0.223 7.906 8.210 0.034 0.102 0.402 29 Q N -0.497 119.306 119.800 0.004 0.000 2.096 29 Q HA -0.456 3.881 4.340 -0.005 0.000 0.208 29 Q C 2.902 178.903 176.000 0.001 0.000 0.993 29 Q CA 3.659 59.461 55.803 -0.000 0.000 0.862 29 Q CB -0.238 28.500 28.738 -0.000 0.000 0.915 29 Q HN 0.344 8.510 8.270 0.007 0.108 0.416 30 S N -0.970 114.733 115.700 0.006 0.000 2.356 30 S HA -0.277 4.196 4.470 0.005 0.000 0.223 30 S C 1.840 176.445 174.600 0.007 0.000 1.032 30 S CA 2.776 60.981 58.200 0.008 0.000 1.005 30 S CB 0.027 63.235 63.200 0.013 0.000 0.867 30 S HN 0.084 8.288 8.310 0.009 0.112 0.449 31 A N -1.173 121.653 122.820 0.009 0.000 1.972 31 A HA -0.153 4.174 4.320 0.010 0.000 0.219 31 A C 0.685 178.268 177.584 -0.001 0.000 1.169 31 A CA 1.133 53.175 52.037 0.008 0.000 0.635 31 A CB 0.201 19.208 19.000 0.012 0.000 0.810 31 A HN -0.026 7.948 8.150 0.012 0.183 0.446 32 G N -3.084 105.712 108.800 -0.006 0.000 2.255 32 G HA2 -0.250 3.777 3.960 -0.013 0.000 0.239 32 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.239 32 G C -0.605 174.278 174.900 -0.028 0.000 1.083 32 G CA 0.006 45.098 45.100 -0.013 0.000 0.826 32 G HN 0.075 8.139 8.290 -0.004 0.223 0.493 33 L N -3.123 118.078 121.223 -0.036 0.000 2.575 33 L HA 0.214 4.503 4.340 -0.086 0.000 0.228 33 L C 1.041 177.863 176.870 -0.081 0.000 1.075 33 L CA 0.481 55.279 54.840 -0.071 0.000 0.867 33 L CB 0.451 42.470 42.059 -0.067 0.000 1.097 33 L HN -0.433 7.782 8.230 -0.025 0.000 0.485 34 T N 0.932 115.458 114.554 -0.047 0.000 2.620 34 T HA -0.514 3.814 4.350 -0.037 0.000 0.267 34 T C 1.571 176.245 174.700 -0.043 0.000 1.044 34 T CA 5.507 67.585 62.100 -0.037 0.000 1.161 34 T CB -0.577 68.280 68.868 -0.018 0.000 0.862 34 T HN -0.233 7.988 8.240 -0.031 0.000 0.438 35 E N 0.031 120.208 120.200 -0.037 0.000 2.033 35 E HA -0.363 3.977 4.350 -0.017 0.000 0.199 35 E C 2.006 178.579 176.600 -0.045 0.000 1.011 35 E CA 3.780 60.162 56.400 -0.029 0.000 0.815 35 E CB -0.652 29.036 29.700 -0.021 0.000 0.755 35 E HN 0.249 8.590 8.360 -0.032 0.000 0.451 36 T N 0.501 115.002 114.554 -0.088 0.000 2.653 36 T HA -0.304 3.998 4.350 -0.080 0.000 0.268 36 T C 1.899 176.480 174.700 -0.200 0.000 1.035 36 T CA 3.923 65.930 62.100 -0.156 0.000 1.154 36 T CB -0.085 68.634 68.868 -0.248 0.000 0.862 36 T HN -0.049 8.140 8.240 -0.086 0.000 0.441 37 L N -4.708 116.390 121.223 -0.209 0.000 2.395 37 L HA -0.095 4.175 4.340 -0.116 0.000 0.218 37 L C 0.907 177.782 176.870 0.008 0.000 1.130 37 L CA 1.623 56.395 54.840 -0.114 0.000 0.826 37 L CB -0.341 41.655 42.059 -0.106 0.000 0.941 37 L HN 0.082 8.201 8.230 -0.184 0.000 0.451 38 N N -1.999 116.696 118.700 -0.007 0.000 2.216 38 N HA -0.125 4.624 4.740 0.015 0.000 0.183 38 N C 0.343 175.875 175.510 0.037 0.000 1.017 38 N CA 1.597 54.656 53.050 0.014 0.000 0.861 38 N CB 1.012 39.500 38.487 0.002 0.000 0.986 38 N HN -0.230 7.916 8.380 -0.035 0.213 0.428 39 R N 0.205 120.735 120.500 0.051 0.000 2.438 39 R HA -0.027 4.342 4.340 0.048 0.000 0.287 39 R C -0.653 175.712 176.300 0.109 0.000 1.077 39 R CA -0.274 55.868 56.100 0.071 0.000 1.034 39 R CB 0.477 30.822 30.300 0.075 0.000 0.993 39 R HN -0.205 7.995 8.270 0.036 0.091 0.459 40 E N 0.960 121.202 120.200 0.070 0.000 2.492 40 E HA -0.377 4.213 4.350 0.053 -0.209 0.266 40 E C 0.354 176.992 176.600 0.062 0.000 1.187 40 E CA 0.829 57.262 56.400 0.054 0.000 1.036 40 E CB 0.493 30.207 29.700 0.024 0.000 0.994 40 E HN 0.045 8.435 8.360 0.050 0.000 0.468 41 G N -1.494 107.304 108.800 -0.003 0.000 2.217 41 G HA2 -0.163 3.734 3.960 -0.105 0.000 0.173 41 G HA3 -0.163 3.713 3.960 -0.140 0.000 0.173 41 G C -2.495 172.289 174.900 -0.194 0.000 1.324 41 G CA -0.459 44.575 45.100 -0.110 0.000 1.225 41 G HN 0.245 8.529 8.290 -0.010 0.000 0.494 42 V N -3.235 116.392 119.914 -0.477 0.000 2.852 42 V HA 0.360 4.573 4.120 -0.191 -0.208 0.300 42 V C -2.274 173.389 176.094 -0.720 0.000 1.205 42 V CA -2.712 59.349 62.300 -0.397 0.000 0.940 42 V CB 1.937 33.607 31.823 -0.255 0.000 1.047 42 V HN -0.234 7.436 8.190 -0.867 0.000 0.429 43 Y N -0.160 120.123 120.300 -0.028 0.000 2.313 43 Y HA 0.181 4.869 4.550 -0.013 -0.145 0.320 43 Y C -0.320 175.545 175.900 -0.058 0.000 1.171 43 Y CA -0.836 57.248 58.100 -0.026 0.000 1.093 43 Y CB 3.289 41.739 38.460 -0.017 0.000 1.224 43 Y HN -0.078 8.199 8.280 -0.004 0.000 0.421 44 T N 7.715 122.320 114.554 0.084 0.000 2.739 44 T HA 0.100 4.557 4.350 -0.117 -0.177 0.298 44 T C -1.192 173.459 174.700 -0.082 0.000 0.929 44 T CA 1.086 63.160 62.100 -0.042 0.000 1.014 44 T CB 0.168 69.038 68.868 0.003 0.000 0.914 44 T HN 0.461 8.765 8.240 0.106 0.000 0.509 45 V N 7.552 127.348 119.914 -0.197 0.000 2.769 45 V HA 0.625 5.063 4.120 0.081 -0.269 0.312 45 V C -1.456 174.437 176.094 -0.335 0.000 1.058 45 V CA -2.378 59.860 62.300 -0.104 0.000 0.952 45 V CB 3.084 34.898 31.823 -0.016 0.000 1.019 45 V HN -0.274 7.773 8.190 -0.237 0.000 0.445 46 F N 3.145 123.155 119.950 0.100 0.000 2.499 46 F HA 0.348 5.047 4.527 0.035 -0.151 0.333 46 F C -0.978 174.869 175.800 0.079 0.000 1.138 46 F CA -1.429 56.627 58.000 0.094 0.000 0.945 46 F CB 3.030 42.098 39.000 0.113 0.000 1.181 46 F HN -0.480 8.081 8.300 0.435 0.000 0.435 47 A N 4.873 127.695 122.820 0.004 0.000 2.258 47 A HA 0.433 4.771 4.320 0.029 0.000 0.316 47 A C -1.781 175.703 177.584 -0.167 0.000 1.279 47 A CA -3.358 48.590 52.037 -0.148 0.000 0.876 47 A CB 0.535 19.252 19.000 -0.472 0.000 1.170 47 A HN 0.274 8.349 8.150 -0.125 0.000 0.520 48 P HA 0.396 5.044 4.420 0.144 -0.142 0.289 48 P C 0.065 177.584 177.300 0.364 0.000 1.299 48 P CA -1.179 62.036 63.100 0.192 0.000 0.766 48 P CB 1.182 32.984 31.700 0.171 0.000 1.226 49 T N -4.091 110.680 114.554 0.361 0.000 2.773 49 T HA -0.165 4.523 4.350 0.563 0.000 0.337 49 T C 0.472 175.400 174.700 0.381 0.000 1.086 49 T CA -0.444 61.895 62.100 0.398 0.000 0.998 49 T CB 0.655 69.673 68.868 0.251 0.000 1.281 49 T HN -0.327 8.071 8.240 0.264 0.000 0.525 50 N N -1.193 117.639 118.700 0.220 0.000 2.278 50 N HA -0.093 4.802 4.740 0.093 -0.099 0.181 50 N C 2.315 177.933 175.510 0.180 0.000 1.023 50 N CA 2.494 55.621 53.050 0.129 0.000 0.862 50 N CB 0.408 38.906 38.487 0.020 0.000 1.003 50 N HN 0.154 8.632 8.380 0.163 0.000 0.431 51 E N -0.615 119.677 120.200 0.153 0.000 2.418 51 E HA -0.201 4.223 4.350 0.123 0.000 0.197 51 E C 0.960 177.663 176.600 0.172 0.000 1.026 51 E CA 1.851 58.333 56.400 0.136 0.000 0.862 51 E CB -0.412 29.342 29.700 0.090 0.000 0.799 51 E HN 0.450 8.888 8.360 0.130 0.000 0.518 52 A N -0.913 122.043 122.820 0.227 0.000 1.978 52 A HA -0.205 4.178 4.320 0.105 0.000 0.220 52 A C 1.514 179.172 177.584 0.123 0.000 1.170 52 A CA 2.743 54.882 52.037 0.170 0.000 0.636 52 A CB -0.578 18.535 19.000 0.190 0.000 0.810 52 A HN -0.491 7.741 8.150 0.262 0.075 0.448 53 F N -2.764 117.216 119.950 0.050 0.000 2.179 53 F HA -0.216 4.331 4.527 0.033 0.000 0.292 53 F C 2.380 178.196 175.800 0.028 0.000 1.089 53 F CA 3.148 61.170 58.000 0.036 0.000 1.295 53 F CB -0.057 38.964 39.000 0.035 0.000 1.041 53 F HN -0.765 7.907 8.300 0.641 0.012 0.487 54 R N -1.747 118.893 120.500 0.232 0.000 2.226 54 R HA -0.400 4.015 4.340 0.124 0.000 0.246 54 R C 1.651 178.002 176.300 0.084 0.000 1.161 54 R CA 2.771 58.948 56.100 0.128 0.000 0.997 54 R CB -0.566 29.791 30.300 0.095 0.000 0.870 54 R HN -0.626 7.800 8.270 0.261 0.000 0.465 55 A N -1.984 120.882 122.820 0.077 0.000 1.929 55 A HA -0.095 4.248 4.320 0.039 0.000 0.216 55 A C 0.461 178.058 177.584 0.022 0.000 1.176 55 A CA 0.895 52.957 52.037 0.041 0.000 0.628 55 A CB 0.442 19.462 19.000 0.034 0.000 0.816 55 A HN -0.676 7.386 8.150 0.099 0.148 0.444 56 L N -0.096 121.133 121.223 0.011 0.000 2.559 56 L HA -0.081 4.245 4.340 -0.024 0.000 0.282 56 L C -1.616 175.261 176.870 0.011 0.000 1.232 56 L CA -1.013 53.821 54.840 -0.010 0.000 0.885 56 L CB -0.715 41.316 42.059 -0.046 0.000 1.131 56 L HN -0.369 7.756 8.230 0.016 0.114 0.498 57 P HA 0.342 4.769 4.420 0.012 0.000 0.276 57 P C -1.538 175.770 177.300 0.012 0.000 1.261 57 P CA -1.835 61.270 63.100 0.008 0.000 0.800 57 P CB -0.550 31.150 31.700 0.000 0.000 1.066 58 P HA 0.013 4.445 4.420 0.021 0.000 0.242 58 P C 0.005 177.311 177.300 0.010 0.000 1.197 58 P CA 1.241 64.350 63.100 0.016 0.000 0.765 58 P CB 0.343 32.052 31.700 0.015 0.000 0.936 59 R N -2.740 117.763 120.500 0.005 0.000 2.105 59 R HA -0.085 4.257 4.340 0.002 0.000 0.214 59 R C 1.214 177.513 176.300 -0.002 0.000 1.091 59 R CA 2.781 58.882 56.100 0.001 0.000 1.007 59 R CB 0.264 30.562 30.300 -0.003 0.000 0.912 59 R HN -0.134 8.055 8.270 0.004 0.082 0.450 60 E N -1.352 118.845 120.200 -0.005 0.000 2.132 60 E HA -0.081 4.262 4.350 -0.011 0.000 0.193 60 E C 1.636 178.234 176.600 -0.003 0.000 0.951 60 E CA 1.783 58.177 56.400 -0.010 0.000 0.843 60 E CB -0.264 29.422 29.700 -0.022 0.000 0.807 60 E HN -0.646 7.712 8.360 -0.004 0.000 0.467 61 R N 0.277 120.779 120.500 0.004 0.000 2.103 61 R HA -0.399 3.951 4.340 0.017 0.000 0.234 61 R C 1.978 178.301 176.300 0.037 0.000 1.132 61 R CA 4.023 60.139 56.100 0.027 0.000 0.925 61 R CB -0.252 30.076 30.300 0.048 0.000 0.842 61 R HN 0.355 8.530 8.270 0.002 0.097 0.430 62 S N -1.983 113.735 115.700 0.031 0.000 2.377 62 S HA -0.392 4.099 4.470 0.035 0.000 0.224 62 S C 2.098 176.712 174.600 0.023 0.000 1.042 62 S CA 3.098 61.315 58.200 0.028 0.000 1.086 62 S CB -0.321 62.891 63.200 0.020 0.000 0.995 62 S HN -0.038 8.288 8.310 0.027 0.000 0.428 63 R N 0.789 121.298 120.500 0.015 0.000 2.159 63 R HA -0.390 3.955 4.340 0.010 0.000 0.249 63 R C 2.544 178.853 176.300 0.015 0.000 1.136 63 R CA 2.974 59.080 56.100 0.010 0.000 0.951 63 R CB -0.614 29.688 30.300 0.003 0.000 0.876 63 R HN -0.432 7.845 8.270 0.011 0.000 0.440 64 L N -2.515 118.719 121.223 0.017 0.000 1.956 64 L HA -0.434 3.916 4.340 0.017 0.000 0.216 64 L C 2.296 179.187 176.870 0.036 0.000 1.073 64 L CA 3.147 58.001 54.840 0.024 0.000 0.762 64 L CB -0.229 41.844 42.059 0.024 0.000 0.889 64 L HN -0.127 8.111 8.230 0.014 0.000 0.433 65 L N -5.991 115.260 121.223 0.046 0.000 2.353 65 L HA -0.309 4.061 4.340 0.049 0.000 0.220 65 L C 2.063 178.950 176.870 0.028 0.000 1.133 65 L CA 1.760 56.627 54.840 0.045 0.000 0.798 65 L CB -0.541 41.549 42.059 0.051 0.000 0.922 65 L HN -0.220 8.042 8.230 0.052 0.000 0.445 66 G N -1.141 107.673 108.800 0.023 0.000 2.558 66 G HA2 -0.066 3.903 3.960 0.015 0.000 0.218 66 G HA3 -0.066 3.887 3.960 0.014 0.015 0.218 66 G C -0.496 174.413 174.900 0.014 0.000 1.567 66 G CA -0.120 44.990 45.100 0.016 0.000 0.950 66 G HN -0.112 7.982 8.290 0.024 0.210 0.517 67 D N 2.087 122.494 120.400 0.012 0.000 2.450 67 D HA -0.067 4.578 4.640 0.009 0.000 0.247 67 D C 0.790 177.097 176.300 0.012 0.000 1.162 67 D CA 0.753 54.759 54.000 0.010 0.000 0.879 67 D CB 1.469 42.273 40.800 0.007 0.000 1.163 67 D HN -0.405 7.972 8.370 0.011 0.000 0.472 68 A N 6.785 129.612 122.820 0.012 0.000 1.898 68 A HA -0.204 4.125 4.320 0.016 0.000 0.214 68 A C 1.450 179.043 177.584 0.014 0.000 1.183 68 A CA 2.616 54.661 52.037 0.013 0.000 0.622 68 A CB 0.343 19.350 19.000 0.011 0.000 0.824 68 A HN 0.362 8.518 8.150 0.010 0.000 0.444 69 K N -1.898 118.509 120.400 0.011 0.000 2.015 69 K HA -0.424 3.904 4.320 0.013 0.000 0.216 69 K C 2.335 178.943 176.600 0.013 0.000 1.052 69 K CA 3.672 59.966 56.287 0.011 0.000 0.937 69 K CB -0.549 31.956 32.500 0.008 0.000 0.719 69 K HN 0.350 8.605 8.250 0.009 0.000 0.446 70 E N -1.444 118.762 120.200 0.010 0.000 2.153 70 E HA -0.287 4.067 4.350 0.006 0.000 0.194 70 E C 2.273 178.882 176.600 0.015 0.000 0.988 70 E CA 2.265 58.670 56.400 0.008 0.000 0.811 70 E CB -0.261 29.441 29.700 0.002 0.000 0.746 70 E HN -0.265 8.100 8.360 0.008 0.000 0.466 71 L N 0.323 121.557 121.223 0.018 0.000 1.937 71 L HA -0.413 3.939 4.340 0.020 0.000 0.213 71 L C 1.472 178.361 176.870 0.032 0.000 1.077 71 L CA 3.000 57.854 54.840 0.023 0.000 0.758 71 L CB -0.222 41.852 42.059 0.025 0.000 0.888 71 L HN -0.686 7.422 8.230 0.016 0.131 0.433 72 A N -2.475 120.363 122.820 0.029 0.000 1.958 72 A HA -0.512 3.829 4.320 0.034 0.000 0.221 72 A C 1.819 179.437 177.584 0.056 0.000 1.178 72 A CA 3.331 55.389 52.037 0.035 0.000 0.642 72 A CB -1.089 17.925 19.000 0.023 0.000 0.816 72 A HN 0.547 8.711 8.150 0.023 0.000 0.453 73 N N -1.472 117.258 118.700 0.050 0.000 2.036 73 N HA -0.305 4.473 4.740 0.063 0.000 0.195 73 N C 2.246 177.822 175.510 0.110 0.000 1.037 73 N CA 3.084 56.171 53.050 0.061 0.000 0.855 73 N CB -0.477 38.029 38.487 0.031 0.000 1.033 73 N HN -0.364 7.944 8.380 0.035 0.093 0.423 74 I N -0.774 119.858 120.570 0.102 0.000 2.179 74 I HA -0.457 3.840 4.170 0.212 0.000 0.242 74 I C 1.941 178.236 176.117 0.296 0.000 1.088 74 I CA 2.692 64.103 61.300 0.186 0.000 1.357 74 I CB -0.786 37.272 38.000 0.097 0.000 1.051 74 I HN -0.275 7.897 8.210 0.063 0.076 0.409 75 L N 0.061 121.375 121.223 0.151 0.000 2.012 75 L HA -0.509 3.912 4.340 0.136 0.000 0.210 75 L C 2.482 179.469 176.870 0.195 0.000 1.073 75 L CA 3.334 58.259 54.840 0.142 0.000 0.748 75 L CB -1.003 41.092 42.059 0.061 0.000 0.891 75 L HN -0.071 8.158 8.230 0.090 0.054 0.431 76 K N -1.414 119.080 120.400 0.157 0.000 2.044 76 K HA -0.396 3.984 4.320 0.100 0.000 0.210 76 K C 3.147 179.863 176.600 0.192 0.000 1.049 76 K CA 3.299 59.671 56.287 0.141 0.000 0.927 76 K CB -0.285 32.282 32.500 0.112 0.000 0.713 76 K HN 0.657 8.786 8.250 0.130 0.199 0.443 77 Y N -2.157 118.205 120.300 0.103 0.000 2.509 77 Y HA -0.164 4.411 4.550 0.043 0.000 0.293 77 Y C 0.635 176.565 175.900 0.051 0.000 1.133 77 Y CA 1.868 60.005 58.100 0.062 0.000 1.283 77 Y CB -0.085 38.396 38.460 0.036 0.000 1.001 77 Y HN -0.232 8.184 8.280 0.361 0.081 0.555 78 H N -2.404 116.727 119.070 0.102 0.000 2.525 78 H HA 0.012 4.591 4.556 0.037 0.000 0.275 78 H C -0.914 174.526 175.328 0.187 0.000 0.984 78 H CA 2.691 58.811 56.048 0.121 0.000 1.264 78 H CB 1.258 31.114 29.762 0.157 0.000 1.432 78 H HN -0.427 7.874 8.280 0.386 0.211 0.549 79 I N -2.102 118.592 120.570 0.208 0.000 2.498 79 I HA 0.332 4.807 4.170 0.168 -0.204 0.301 79 I C -0.604 175.599 176.117 0.142 0.000 0.984 79 I CA -0.797 60.599 61.300 0.160 0.000 1.204 79 I CB 2.630 40.688 38.000 0.097 0.000 1.362 79 I HN -0.268 7.899 8.210 0.187 0.155 0.471 80 G N 1.637 110.536 108.800 0.165 0.000 2.667 80 G HA2 0.429 4.450 3.960 0.101 0.000 0.310 80 G HA3 0.429 4.459 3.960 0.116 0.000 0.310 80 G C -1.781 173.229 174.900 0.183 0.000 1.259 80 G CA -1.355 43.828 45.100 0.137 0.000 1.019 80 G HN -0.023 8.345 8.290 0.171 0.025 0.496 81 D N -2.348 118.110 120.400 0.097 0.000 2.538 81 D HA 0.111 4.809 4.640 0.097 0.000 0.231 81 D C -1.239 175.029 176.300 -0.054 0.000 1.229 81 D CA -1.332 52.696 54.000 0.046 0.000 0.828 81 D CB 0.502 41.333 40.800 0.051 0.000 1.035 81 D HN -0.407 8.002 8.370 0.064 0.000 0.495 82 E N -3.485 116.691 120.200 -0.039 0.000 2.409 82 E HA 0.078 4.362 4.350 -0.110 0.000 0.280 82 E C -2.211 174.371 176.600 -0.029 0.000 1.079 82 E CA -1.544 54.821 56.400 -0.058 0.000 0.840 82 E CB 1.978 31.658 29.700 -0.033 0.000 1.309 82 E HN -0.294 8.004 8.360 0.007 0.066 0.447 83 I N 1.630 122.179 120.570 -0.035 0.000 2.301 83 I HA 0.579 4.753 4.170 0.005 0.000 0.292 83 I C -0.476 175.656 176.117 0.025 0.000 1.046 83 I CA -2.235 59.061 61.300 -0.007 0.000 1.282 83 I CB -1.100 36.882 38.000 -0.029 0.000 1.409 83 I HN 0.349 8.529 8.210 -0.050 0.000 0.484 84 L N 9.227 130.491 121.223 0.069 0.000 2.319 84 L HA 0.505 4.861 4.340 0.027 0.000 0.281 84 L C -2.273 174.644 176.870 0.078 0.000 1.005 84 L CA -0.861 54.008 54.840 0.048 0.000 0.828 84 L CB 1.496 43.567 42.059 0.020 0.000 1.227 84 L HN -0.130 8.165 8.230 0.108 0.000 0.415 85 V N -0.767 119.181 119.914 0.058 0.000 3.078 85 V HA 0.449 4.628 4.120 0.098 0.000 0.311 85 V C -0.842 175.269 176.094 0.027 0.000 1.138 85 V CA -2.709 59.646 62.300 0.091 0.000 1.007 85 V CB 3.226 35.134 31.823 0.141 0.000 1.045 85 V HN 0.002 8.213 8.190 0.035 0.000 0.432 86 S N 1.119 116.835 115.700 0.027 0.000 4.117 86 S HA -0.010 4.458 4.470 -0.004 0.000 0.191 86 S C -0.497 174.114 174.600 0.017 0.000 1.308 86 S CA -0.014 58.193 58.200 0.011 0.000 0.906 86 S CB -1.417 61.791 63.200 0.013 0.000 1.565 86 S HN 0.381 8.722 8.310 0.052 0.000 0.439 87 G N 3.568 112.376 108.800 0.014 0.000 2.797 87 G HA2 0.185 4.153 3.960 0.013 0.000 0.211 87 G HA3 0.185 4.152 3.960 0.012 0.000 0.211 87 G C -0.048 174.855 174.900 0.005 0.000 1.236 87 G CA 0.093 45.199 45.100 0.011 0.000 0.833 87 G HN 0.251 8.499 8.290 0.011 0.049 0.624 88 G N 1.658 110.459 108.800 0.002 0.000 4.943 88 G HA2 0.366 4.326 3.960 -0.000 0.000 0.315 88 G HA3 0.366 4.325 3.960 -0.001 0.000 0.315 88 G C -0.108 174.790 174.900 -0.003 0.000 1.437 88 G CA -0.554 44.546 45.100 -0.000 0.000 1.027 88 G HN 0.132 8.424 8.290 0.003 0.000 0.567 89 I N -0.885 119.683 120.570 -0.004 0.000 5.933 89 I HA 0.001 4.165 4.170 -0.009 0.000 0.143 89 I C 0.706 176.819 176.117 -0.007 0.000 0.933 89 I CA -0.354 60.942 61.300 -0.008 0.000 1.430 89 I CB -0.128 37.866 38.000 -0.011 0.000 1.274 89 I HN -0.673 7.535 8.210 -0.003 0.000 0.476 90 G N -0.499 108.296 108.800 -0.008 0.000 4.460 90 G HA2 -0.118 3.839 3.960 -0.006 0.000 0.182 90 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.182 90 G C -1.571 173.325 174.900 -0.008 0.000 1.512 90 G CA 0.580 45.675 45.100 -0.007 0.000 0.856 90 G HN 0.519 8.803 8.290 -0.009 0.000 0.289 91 A N -1.192 121.622 122.820 -0.010 0.000 1.621 91 A HA 0.316 4.630 4.320 -0.011 0.000 0.212 91 A C -1.766 175.809 177.584 -0.015 0.000 1.760 91 A CA -0.049 51.981 52.037 -0.011 0.000 1.251 91 A CB 1.746 20.741 19.000 -0.010 0.000 1.168 91 A HN -0.019 8.124 8.150 -0.011 0.000 0.463 92 L N -1.482 119.732 121.223 -0.016 0.000 2.466 92 L HA 0.356 4.682 4.340 -0.024 0.000 0.258 92 L C -2.252 174.606 176.870 -0.019 0.000 0.973 92 L CA -0.229 54.599 54.840 -0.020 0.000 0.826 92 L CB 3.573 45.620 42.059 -0.019 0.000 1.372 92 L HN -0.525 7.697 8.230 -0.013 0.000 0.409 93 V N 2.800 122.700 119.914 -0.024 0.000 2.760 93 V HA 0.263 4.373 4.120 -0.016 0.000 0.309 93 V C -1.862 174.218 176.094 -0.024 0.000 1.077 93 V CA -1.099 61.189 62.300 -0.021 0.000 0.910 93 V CB 4.254 36.065 31.823 -0.021 0.000 1.008 93 V HN 0.831 8.909 8.190 -0.030 0.094 0.424 94 R N 5.657 126.146 120.500 -0.018 0.000 2.246 94 R HA 0.367 4.806 4.340 -0.027 -0.116 0.332 94 R C -1.192 175.100 176.300 -0.013 0.000 0.974 94 R CA -0.938 55.151 56.100 -0.018 0.000 0.837 94 R CB 0.787 31.080 30.300 -0.012 0.000 1.145 94 R HN 0.326 8.588 8.270 -0.014 0.000 0.467 95 L N 6.182 127.395 121.223 -0.017 0.000 2.260 95 L HA 0.221 4.562 4.340 0.002 0.000 0.289 95 L C -1.704 175.164 176.870 -0.004 0.000 1.057 95 L CA -1.090 53.748 54.840 -0.003 0.000 0.811 95 L CB 1.972 44.042 42.059 0.018 0.000 1.184 95 L HN 1.140 9.244 8.230 -0.031 0.108 0.429 96 K N 6.243 126.648 120.400 0.008 0.000 2.363 96 K HA -0.087 4.241 4.320 0.014 0.000 0.289 96 K C -0.714 175.904 176.600 0.030 0.000 1.063 96 K CA 0.511 56.808 56.287 0.017 0.000 0.967 96 K CB 0.416 32.927 32.500 0.018 0.000 0.987 96 K HN 0.539 8.943 8.250 0.007 -0.149 0.473 97 S N 2.912 118.628 115.700 0.027 0.000 2.652 97 S HA 0.002 4.504 4.470 0.054 0.000 0.267 97 S C 0.461 175.105 174.600 0.073 0.000 1.201 97 S CA -0.428 57.797 58.200 0.042 0.000 0.996 97 S CB 1.690 64.892 63.200 0.003 0.000 1.054 97 S HN -0.073 8.248 8.310 0.019 0.000 0.561 98 L N -2.779 118.498 121.223 0.091 0.000 2.200 98 L HA 0.064 4.456 4.340 0.086 0.000 0.200 98 L C 1.931 178.853 176.870 0.086 0.000 1.072 98 L CA 1.192 56.087 54.840 0.090 0.000 0.787 98 L CB -0.011 42.103 42.059 0.091 0.000 0.957 98 L HN -0.138 8.149 8.230 0.094 0.000 0.459 99 Q N -1.716 118.150 119.800 0.109 0.000 2.217 99 Q HA -0.378 4.017 4.340 0.092 0.000 0.209 99 Q C 1.264 177.321 176.000 0.096 0.000 0.988 99 Q CA 2.320 58.193 55.803 0.116 0.000 0.878 99 Q CB 0.388 29.237 28.738 0.185 0.000 0.909 99 Q HN -0.505 7.743 8.270 0.124 0.096 0.424 100 G N -1.945 106.914 108.800 0.098 0.000 2.699 100 G HA2 -0.163 3.834 3.960 0.061 0.000 0.198 100 G HA3 -0.163 3.835 3.960 0.064 0.000 0.198 100 G C -1.579 173.371 174.900 0.084 0.000 1.033 100 G CA -0.420 44.725 45.100 0.075 0.000 0.728 100 G HN -0.461 7.867 8.290 0.105 0.025 0.484 101 D N 3.146 123.626 120.400 0.132 0.000 2.348 101 D HA 0.032 4.732 4.640 0.099 0.000 0.253 101 D C -0.192 176.179 176.300 0.119 0.000 1.161 101 D CA -0.373 53.719 54.000 0.154 0.000 0.876 101 D CB 0.336 41.294 40.800 0.263 0.000 1.160 101 D HN -0.026 8.447 8.370 0.171 0.000 0.459 102 K N 1.930 122.369 120.400 0.065 0.000 2.350 102 K HA 0.014 4.508 4.320 0.003 -0.172 0.279 102 K C -0.005 176.574 176.600 -0.034 0.000 1.027 102 K CA 0.367 56.662 56.287 0.012 0.000 0.969 102 K CB 0.599 33.105 32.500 0.010 0.000 0.954 102 K HN 0.170 8.457 8.250 0.062 0.000 0.474 103 L N 4.315 125.472 121.223 -0.111 0.000 2.290 103 L HA 0.036 4.208 4.340 -0.279 0.000 0.284 103 L C -0.600 176.195 176.870 -0.126 0.000 1.078 103 L CA -0.363 54.349 54.840 -0.214 0.000 0.815 103 L CB 0.804 42.687 42.059 -0.295 0.000 1.162 103 L HN 1.004 9.086 8.230 -0.085 0.096 0.435 104 E N 4.766 124.887 120.200 -0.131 0.000 2.227 104 E HA 0.394 4.834 4.350 -0.065 -0.130 0.282 104 E C -1.149 175.383 176.600 -0.115 0.000 1.015 104 E CA -0.177 56.168 56.400 -0.091 0.000 0.823 104 E CB 1.570 31.231 29.700 -0.065 0.000 1.081 104 E HN -0.091 8.328 8.360 -0.153 -0.150 0.396 105 V N 5.864 125.730 119.914 -0.079 0.000 2.733 105 V HA 0.886 5.189 4.120 -0.100 -0.244 0.306 105 V C -1.339 174.722 176.094 -0.056 0.000 1.084 105 V CA -2.252 60.001 62.300 -0.078 0.000 0.905 105 V CB 2.684 34.470 31.823 -0.062 0.000 1.010 105 V HN 0.915 9.070 8.190 -0.059 0.000 0.424 106 S N 5.342 121.009 115.700 -0.054 0.000 2.661 106 S HA 0.624 5.073 4.470 -0.034 0.000 0.285 106 S C -2.289 172.291 174.600 -0.034 0.000 1.138 106 S CA -1.590 56.587 58.200 -0.038 0.000 0.855 106 S CB 3.264 66.445 63.200 -0.033 0.000 1.136 106 S HN 0.000 8.273 8.310 -0.062 0.000 0.484 107 L N 1.182 122.391 121.223 -0.024 0.000 2.372 107 L HA 0.588 5.102 4.340 -0.018 -0.185 0.273 107 L C -1.621 175.242 176.870 -0.012 0.000 0.989 107 L CA -0.307 54.523 54.840 -0.017 0.000 0.841 107 L CB 2.280 44.332 42.059 -0.013 0.000 1.225 107 L HN 0.397 8.614 8.230 -0.021 0.000 0.414 108 K N 4.825 125.219 120.400 -0.010 0.000 2.464 108 K HA 0.347 4.663 4.320 -0.006 0.000 0.253 108 K C -1.079 175.519 176.600 -0.003 0.000 0.933 108 K CA -0.656 55.627 56.287 -0.007 0.000 0.801 108 K CB 2.983 35.477 32.500 -0.009 0.000 1.271 108 K HN 0.497 8.741 8.250 -0.010 0.000 0.430 109 N N 3.256 121.956 118.700 -0.001 0.000 2.713 109 N HA -0.321 4.420 4.740 0.002 0.000 0.251 109 N C -1.178 174.335 175.510 0.004 0.000 1.117 109 N CA 1.339 54.390 53.050 0.002 0.000 0.770 109 N CB -1.166 37.322 38.487 0.002 0.000 1.137 109 N HN 0.588 8.967 8.380 -0.002 0.000 0.566 110 N N -5.896 112.806 118.700 0.004 0.000 2.925 110 N HA -0.427 4.316 4.740 0.006 0.000 0.244 110 N C -1.472 174.044 175.510 0.010 0.000 1.000 110 N CA 1.220 54.274 53.050 0.007 0.000 0.895 110 N CB -0.331 38.161 38.487 0.010 0.000 1.119 110 N HN 0.032 8.364 8.380 0.001 0.049 0.569 111 V N 0.066 119.984 119.914 0.006 0.000 2.483 111 V HA 0.137 4.266 4.120 0.016 0.000 0.295 111 V C -1.642 174.453 176.094 0.001 0.000 1.035 111 V CA -0.891 61.414 62.300 0.008 0.000 0.896 111 V CB 2.390 34.218 31.823 0.008 0.000 0.986 111 V HN 0.302 8.292 8.190 0.003 0.202 0.447 112 V N 6.066 125.983 119.914 0.005 0.000 2.539 112 V HA 0.522 4.804 4.120 -0.022 -0.176 0.292 112 V C -0.652 175.432 176.094 -0.016 0.000 1.045 112 V CA -0.760 61.534 62.300 -0.010 0.000 0.945 112 V CB 1.704 33.523 31.823 -0.008 0.000 0.993 112 V HN 0.410 8.611 8.190 0.018 0.000 0.464 113 S N 4.738 120.413 115.700 -0.043 0.000 2.549 113 S HA 0.847 5.451 4.470 -0.055 -0.167 0.280 113 S C -2.073 172.454 174.600 -0.121 0.000 1.109 113 S CA -1.068 57.093 58.200 -0.065 0.000 0.905 113 S CB 3.763 66.930 63.200 -0.054 0.000 1.081 113 S HN -0.076 8.203 8.310 -0.051 0.000 0.477 114 V N 2.883 122.681 119.914 -0.194 0.000 2.398 114 V HA 0.709 4.905 4.120 -0.277 -0.241 0.282 114 V C -1.743 174.176 176.094 -0.290 0.000 1.014 114 V CA -1.840 60.255 62.300 -0.342 0.000 0.838 114 V CB 1.230 32.609 31.823 -0.740 0.000 1.018 114 V HN 0.238 8.223 8.190 -0.172 0.101 0.432 115 N N 6.875 125.455 118.700 -0.199 0.000 2.869 115 N HA -0.278 4.411 4.740 -0.085 0.000 0.249 115 N C -0.835 174.627 175.510 -0.080 0.000 1.104 115 N CA 1.283 54.263 53.050 -0.117 0.000 0.760 115 N CB -1.119 37.309 38.487 -0.098 0.000 1.108 115 N HN 0.322 8.598 8.380 -0.174 0.000 0.555 116 K N -8.994 111.357 120.400 -0.081 0.000 3.338 116 K HA -0.328 3.962 4.320 -0.051 0.000 0.292 116 K C -1.590 174.977 176.600 -0.056 0.000 1.268 116 K CA 1.470 57.723 56.287 -0.056 0.000 0.853 116 K CB -1.649 30.828 32.500 -0.039 0.000 1.342 116 K HN 0.469 8.645 8.250 -0.095 0.017 0.501 117 E N -2.270 117.882 120.200 -0.079 0.000 2.212 117 E HA 0.505 4.829 4.350 -0.044 0.000 0.268 117 E C -2.197 174.371 176.600 -0.054 0.000 0.902 117 E CA -3.001 53.359 56.400 -0.067 0.000 0.779 117 E CB 2.347 31.993 29.700 -0.089 0.000 1.172 117 E HN -0.334 7.896 8.360 -0.111 0.064 0.409 118 P HA 0.101 4.519 4.420 -0.004 0.000 0.276 118 P C -1.042 176.269 177.300 0.019 0.000 1.235 118 P CA -0.406 62.694 63.100 -0.001 0.000 0.772 118 P CB 0.750 32.456 31.700 0.010 0.000 0.871 119 V N 2.766 122.702 119.914 0.036 0.000 2.743 119 V HA -0.221 3.956 4.120 0.094 0.000 0.301 119 V C -0.766 175.380 176.094 0.087 0.000 1.057 119 V CA -0.595 61.754 62.300 0.082 0.000 1.006 119 V CB 1.266 33.156 31.823 0.112 0.000 1.024 119 V HN -0.515 7.691 8.190 0.028 0.000 0.473 120 A N 7.590 130.475 122.820 0.109 0.000 1.843 120 A HA -0.005 4.371 4.320 0.093 0.000 0.213 120 A C -0.049 177.597 177.584 0.103 0.000 1.239 120 A CA 1.685 53.786 52.037 0.107 0.000 0.606 120 A CB 1.150 20.229 19.000 0.132 0.000 0.903 120 A HN 1.064 9.150 8.150 0.128 0.140 0.455 121 E N -3.600 116.667 120.200 0.111 0.000 2.768 121 E HA 0.498 4.903 4.350 0.091 0.000 0.290 121 E C -2.552 174.110 176.600 0.103 0.000 1.100 121 E CA -2.900 53.559 56.400 0.099 0.000 0.768 121 E CB 1.924 31.682 29.700 0.097 0.000 1.501 121 E HN -0.424 8.004 8.360 0.114 0.000 0.384 122 P HA 0.016 4.615 4.420 0.297 0.000 0.279 122 P C -0.362 177.038 177.300 0.166 0.000 1.282 122 P CA -0.617 62.648 63.100 0.276 0.000 0.788 122 P CB 0.762 32.651 31.700 0.315 0.000 1.139 123 D N -1.949 118.562 120.400 0.186 0.000 2.897 123 D HA -0.280 4.401 4.640 0.067 0.000 0.250 123 D C -0.218 176.042 176.300 -0.067 0.000 1.086 123 D CA 1.239 55.264 54.000 0.042 0.000 0.799 123 D CB -0.330 40.508 40.800 0.064 0.000 1.043 123 D HN 0.010 8.651 8.370 0.452 0.000 0.427 124 I N -0.661 119.781 120.570 -0.212 0.000 2.412 124 I HA 0.144 4.261 4.170 -0.088 0.000 0.279 124 I C -0.695 175.326 176.117 -0.161 0.000 1.063 124 I CA -1.605 59.595 61.300 -0.167 0.000 1.193 124 I CB 0.475 38.361 38.000 -0.191 0.000 1.370 124 I HN -0.360 7.592 8.210 -0.430 0.000 0.479 125 M N 6.325 125.870 119.600 -0.091 0.000 2.252 125 M HA -0.196 4.233 4.480 -0.085 0.000 0.348 125 M C -0.451 175.812 176.300 -0.061 0.000 1.334 125 M CA 0.956 56.214 55.300 -0.071 0.000 1.071 125 M CB -0.513 32.063 32.600 -0.040 0.000 1.763 125 M HN 0.338 8.590 8.290 -0.063 0.000 0.452 126 A N 6.688 129.472 122.820 -0.060 0.000 2.637 126 A HA 0.483 4.782 4.320 -0.034 0.000 0.258 126 A C 0.470 178.039 177.584 -0.025 0.000 1.250 126 A CA -1.393 50.620 52.037 -0.041 0.000 0.931 126 A CB 2.547 21.520 19.000 -0.045 0.000 1.488 126 A HN 0.296 8.406 8.150 -0.066 0.000 0.464 127 T N -5.511 109.035 114.554 -0.013 0.000 2.978 127 T HA -0.213 4.131 4.350 -0.009 0.000 0.262 127 T C -0.054 174.642 174.700 -0.006 0.000 1.063 127 T CA 1.610 63.707 62.100 -0.006 0.000 1.140 127 T CB 0.365 69.234 68.868 0.001 0.000 0.886 127 T HN 0.186 8.421 8.240 -0.008 0.000 0.470 128 N N -0.423 118.276 118.700 -0.002 0.000 2.604 128 N HA 0.028 4.757 4.740 -0.018 0.000 0.284 128 N C -1.995 173.509 175.510 -0.010 0.000 1.716 128 N CA -0.414 52.633 53.050 -0.006 0.000 0.859 128 N CB 1.733 40.228 38.487 0.013 0.000 1.403 128 N HN -0.219 8.162 8.380 0.002 0.000 0.501 129 G N -1.283 107.501 108.800 -0.026 0.000 2.323 129 G HA2 0.125 4.051 3.960 -0.058 0.000 0.291 129 G HA3 0.125 4.084 3.960 -0.003 0.000 0.291 129 G C -3.671 171.185 174.900 -0.073 0.000 1.278 129 G CA 0.567 45.644 45.100 -0.038 0.000 0.860 129 G HN -0.574 7.697 8.290 -0.032 0.000 0.504 130 V N -1.285 118.562 119.914 -0.113 0.000 3.158 130 V HA 1.056 5.234 4.120 -0.198 -0.177 0.311 130 V C -2.101 173.781 176.094 -0.353 0.000 1.181 130 V CA -3.600 58.565 62.300 -0.225 0.000 1.054 130 V CB 3.696 35.389 31.823 -0.216 0.000 1.085 130 V HN -0.382 7.753 8.190 -0.092 0.000 0.446 131 V N -0.022 119.544 119.914 -0.579 0.000 3.012 131 V HA 0.572 4.521 4.120 -0.583 -0.178 0.307 131 V C -2.257 173.300 176.094 -0.895 0.000 1.166 131 V CA -1.645 60.291 62.300 -0.607 0.000 0.974 131 V CB 4.341 35.971 31.823 -0.322 0.000 1.040 131 V HN -0.132 7.685 8.190 -0.622 0.000 0.428 132 H N 3.311 122.140 119.070 -0.402 0.000 3.092 132 H HA 0.312 4.798 4.556 -0.117 0.000 0.308 132 H C -0.727 174.576 175.328 -0.042 0.000 1.047 132 H CA -1.564 54.359 56.048 -0.209 0.000 1.466 132 H CB 1.490 31.140 29.762 -0.187 0.000 1.597 132 H HN 0.177 8.123 8.280 -0.557 0.000 0.512 133 V N 6.457 126.374 119.914 0.005 0.000 2.599 133 V HA -0.120 4.104 4.120 -0.194 -0.220 0.300 133 V C 0.332 176.495 176.094 0.116 0.000 1.034 133 V CA 0.795 63.066 62.300 -0.048 0.000 1.115 133 V CB -0.902 30.882 31.823 -0.065 0.000 0.934 133 V HN -0.255 7.922 8.190 -0.022 0.000 0.485 134 I N 2.246 122.892 120.570 0.126 0.000 2.947 134 I HA 0.425 4.741 4.170 0.142 -0.061 0.314 134 I C 0.585 176.775 176.117 0.122 0.000 1.028 134 I CA -1.730 59.655 61.300 0.143 0.000 1.077 134 I CB 1.540 39.632 38.000 0.153 0.000 1.274 134 I HN -0.009 8.114 8.210 0.073 0.131 0.485 135 T N -2.526 112.085 114.554 0.097 0.000 3.060 135 T HA -0.100 4.323 4.350 0.121 0.000 0.249 135 T C -0.302 174.448 174.700 0.083 0.000 1.079 135 T CA 0.885 63.042 62.100 0.095 0.000 1.013 135 T CB 0.787 69.697 68.868 0.071 0.000 0.975 135 T HN -0.010 8.275 8.240 0.074 0.000 0.518 136 N N -2.788 115.953 118.700 0.068 0.000 2.745 136 N HA 0.165 4.929 4.740 0.040 0.000 0.256 136 N C -1.697 173.835 175.510 0.038 0.000 1.268 136 N CA -0.221 52.852 53.050 0.038 0.000 0.887 136 N CB 3.520 42.018 38.487 0.018 0.000 1.575 136 N HN -0.673 7.703 8.380 0.072 0.048 0.496 137 V N 1.371 121.269 119.914 -0.026 0.000 2.529 137 V HA -0.222 3.975 4.120 0.128 0.000 0.292 137 V C 0.454 176.621 176.094 0.122 0.000 1.028 137 V CA 1.413 63.718 62.300 0.009 0.000 1.074 137 V CB -0.068 31.600 31.823 -0.258 0.000 0.958 137 V HN 0.260 8.397 8.190 -0.089 0.000 0.481 138 L N 7.061 128.459 121.223 0.293 0.000 2.474 138 L HA -0.010 4.334 4.340 0.007 0.000 0.259 138 L C -0.054 176.922 176.870 0.177 0.000 1.232 138 L CA 0.319 55.195 54.840 0.060 0.000 0.821 138 L CB 0.691 42.518 42.059 -0.387 0.000 1.108 138 L HN 0.057 8.751 8.230 0.773 0.000 0.495 139 Q N -1.278 118.569 119.800 0.078 0.000 2.315 139 Q HA 0.393 4.698 4.340 -0.059 0.000 0.273 139 Q C -2.499 173.252 176.000 -0.414 0.000 1.053 139 Q CA -3.311 52.438 55.803 -0.090 0.000 0.817 139 Q CB 3.393 32.087 28.738 -0.073 0.000 1.326 139 Q HN 0.048 8.376 8.270 0.097 0.000 0.423 140 P HA 0.075 3.446 4.420 -1.749 0.000 0.276 140 P C -0.914 176.123 177.300 -0.438 0.000 1.244 140 P CA -0.784 61.674 63.100 -1.069 0.000 0.801 140 P CB 0.396 31.581 31.700 -0.858 0.000 1.006 141 S N 0.470 115.986 115.700 -0.308 0.000 2.558 141 S HA -0.240 4.158 4.470 -0.120 0.000 0.288 141 S C 0.184 174.709 174.600 -0.125 0.000 1.318 141 S CA 1.279 59.392 58.200 -0.144 0.000 1.056 141 S CB 0.126 63.281 63.200 -0.076 0.000 0.853 141 S HN 0.131 8.249 8.310 -0.321 0.000 0.505 142 G N 1.627 110.375 108.800 -0.088 0.000 2.411 142 G HA2 -0.025 3.899 3.960 -0.060 0.000 0.295 142 G HA3 -0.025 3.888 3.960 -0.078 0.000 0.295 142 G C -2.994 171.875 174.900 -0.051 0.000 1.542 142 G CA -0.443 44.615 45.100 -0.069 0.000 0.814 142 G HN 0.010 8.255 8.290 -0.075 0.000 0.557 143 P HA 0.138 4.541 4.420 -0.030 0.000 0.277 143 P C -1.389 175.893 177.300 -0.031 0.000 1.354 143 P CA -0.230 62.852 63.100 -0.031 0.000 0.891 143 P CB 0.022 31.707 31.700 -0.025 0.000 1.058 144 S N 4.309 119.991 115.700 -0.031 0.000 2.328 144 S HA 0.226 4.680 4.470 -0.027 0.000 0.204 144 S C -0.618 173.969 174.600 -0.022 0.000 1.475 144 S CA -0.327 57.856 58.200 -0.028 0.000 1.148 144 S CB -0.250 62.930 63.200 -0.033 0.000 1.077 144 S HN 0.319 8.611 8.310 -0.031 0.000 0.479 145 S N 1.829 117.518 115.700 -0.019 0.000 3.916 145 S HA 0.155 4.616 4.470 -0.015 0.000 0.231 145 S C 0.390 174.982 174.600 -0.013 0.000 1.161 145 S CA 0.005 58.196 58.200 -0.015 0.000 0.938 145 S CB 0.514 63.706 63.200 -0.014 0.000 1.170 145 S HN 0.008 8.307 8.310 -0.019 0.000 0.508 146 G N 0.000 108.792 108.800 -0.013 0.000 5.446 146 G HA2 0.000 nan 3.960 nan 0.000 0.244 146 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 146 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 146 G HN 0.000 8.282 8.290 -0.014 0.000 0.925