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 1rk7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEE DATA SEQUENCE EDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEQSTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 4.349 4.320 0.048 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.027 19.000 0.045 0.000 0.831 2 T N 1.987 116.581 114.554 0.067 0.000 2.739 2 T HA -0.003 4.379 4.350 0.054 0.000 0.298 2 T C -1.230 173.520 174.700 0.084 0.000 0.929 2 T CA 0.182 62.324 62.100 0.069 0.000 1.014 2 T CB -0.018 68.895 68.868 0.075 0.000 0.914 2 T HN -0.137 8.145 8.240 0.071 0.000 0.509 3 K N 8.992 129.431 120.400 0.065 0.000 2.423 3 K HA 0.510 5.088 4.320 0.075 -0.213 0.234 3 K C -1.218 175.404 176.600 0.037 0.000 1.051 3 K CA -1.301 55.022 56.287 0.060 0.000 1.021 3 K CB 0.474 33.008 32.500 0.057 0.000 1.474 3 K HN 0.304 8.584 8.250 0.051 0.000 0.474 4 A N 6.354 129.207 122.820 0.055 0.000 2.287 4 A HA 0.502 4.942 4.320 -0.013 -0.128 0.273 4 A C -1.442 176.135 177.584 -0.011 0.000 1.091 4 A CA -1.339 50.703 52.037 0.008 0.000 0.817 4 A CB 1.819 20.797 19.000 -0.035 0.000 1.069 4 A HN 1.123 9.244 8.150 0.113 0.097 0.492 5 V N -3.290 116.594 119.914 -0.049 0.000 3.114 5 V HA 0.384 4.580 4.120 -0.048 -0.104 0.308 5 V C -1.821 174.236 176.094 -0.062 0.000 1.168 5 V CA -0.923 61.348 62.300 -0.049 0.000 1.015 5 V CB 4.935 36.734 31.823 -0.039 0.000 1.050 5 V HN 0.442 8.591 8.190 -0.068 0.000 0.433 6 A N 3.068 125.862 122.820 -0.043 0.000 2.741 6 A HA 0.456 4.832 4.320 -0.039 -0.079 0.298 6 A C -2.110 175.466 177.584 -0.013 0.000 1.153 6 A CA 0.247 52.264 52.037 -0.033 0.000 0.816 6 A CB 1.907 20.884 19.000 -0.039 0.000 1.396 6 A HN 0.654 8.781 8.150 -0.039 0.000 0.407 7 V N 4.878 124.785 119.914 -0.012 0.000 2.352 7 V HA -0.021 4.194 4.120 -0.004 -0.097 0.253 7 V C 0.295 176.393 176.094 0.005 0.000 1.083 7 V CA -0.826 61.472 62.300 -0.004 0.000 0.993 7 V CB -0.929 30.891 31.823 -0.005 0.000 1.111 7 V HN 0.210 8.391 8.190 -0.016 0.000 0.490 8 L N 8.468 129.699 121.223 0.013 0.000 2.554 8 L HA -0.206 4.151 4.340 0.029 0.000 0.293 8 L C -0.598 176.281 176.870 0.015 0.000 1.252 8 L CA 1.205 56.059 54.840 0.022 0.000 0.862 8 L CB -0.406 41.670 42.059 0.029 0.000 1.113 8 L HN -0.048 8.100 8.230 0.012 0.089 0.510 9 K N 1.908 122.319 120.400 0.018 0.000 2.622 9 K HA 0.187 4.672 4.320 0.010 -0.159 0.263 9 K C -1.608 175.000 176.600 0.013 0.000 0.947 9 K CA -0.122 56.172 56.287 0.012 0.000 0.885 9 K CB 2.446 34.950 32.500 0.007 0.000 1.362 9 K HN 0.252 8.517 8.250 0.024 0.000 0.413 10 G N 4.996 113.802 108.800 0.010 0.000 2.440 10 G HA2 -0.148 3.816 3.960 0.006 0.000 0.114 10 G HA3 -0.148 3.916 3.960 0.012 -0.097 0.114 10 G C -0.993 173.910 174.900 0.005 0.000 0.940 10 G CA 1.177 46.282 45.100 0.009 0.000 1.305 10 G HN 0.111 8.405 8.290 0.008 0.000 0.525 11 D N 2.804 123.208 120.400 0.006 0.000 2.191 11 D HA -0.319 4.322 4.640 0.001 0.000 0.190 11 D C 1.180 177.481 176.300 0.000 0.000 1.007 11 D CA 2.471 56.472 54.000 0.003 0.000 0.865 11 D CB -0.059 40.743 40.800 0.003 0.000 0.929 11 D HN 0.108 8.484 8.370 0.010 0.000 0.447 12 G N -2.185 106.616 108.800 0.001 0.000 4.020 12 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.195 12 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.195 12 G C -1.600 173.299 174.900 -0.002 0.000 1.819 12 G CA -0.093 45.007 45.100 -0.001 0.000 1.109 12 G HN 0.005 8.300 8.290 0.003 -0.004 0.385 13 P HA 0.144 4.560 4.420 -0.006 0.000 0.219 13 P C -0.513 176.782 177.300 -0.007 0.000 1.154 13 P CA 0.591 63.687 63.100 -0.007 0.000 0.826 13 P CB 0.166 31.858 31.700 -0.012 0.000 0.795 14 V N 1.207 121.117 119.914 -0.006 0.000 2.415 14 V HA -0.239 4.083 4.120 -0.010 -0.209 0.252 14 V C -0.795 175.301 176.094 0.005 0.000 1.043 14 V CA 1.214 63.513 62.300 -0.002 0.000 1.149 14 V CB -1.968 29.859 31.823 0.006 0.000 1.143 14 V HN -0.337 7.850 8.190 -0.005 0.000 0.478 15 Q N 6.582 126.383 119.800 0.002 0.000 2.182 15 Q HA 0.231 4.689 4.340 0.007 -0.114 0.305 15 Q C -0.494 175.510 176.000 0.007 0.000 0.880 15 Q CA -1.439 54.367 55.803 0.005 0.000 1.131 15 Q CB 1.041 29.780 28.738 0.003 0.000 1.237 15 Q HN 0.177 8.344 8.270 -0.003 0.101 0.447 16 G N -0.983 107.823 108.800 0.011 0.000 2.825 16 G HA2 -0.089 3.936 3.960 0.012 0.000 0.241 16 G HA3 -0.089 3.883 3.960 0.021 0.000 0.241 16 G C -1.370 173.537 174.900 0.011 0.000 1.239 16 G CA 0.073 45.181 45.100 0.014 0.000 0.859 16 G HN -0.208 8.030 8.290 0.013 0.059 0.598 17 I N -0.281 120.294 120.570 0.008 0.000 2.540 17 I HA 0.122 4.408 4.170 -0.007 -0.120 0.280 17 I C -1.413 174.685 176.117 -0.031 0.000 1.083 17 I CA -0.447 60.850 61.300 -0.006 0.000 1.080 17 I CB 2.457 40.456 38.000 -0.001 0.000 1.205 17 I HN 0.740 8.827 8.210 0.013 0.131 0.459 18 I N 9.133 129.683 120.570 -0.033 0.000 2.406 18 I HA 0.447 4.654 4.170 -0.127 -0.112 0.290 18 I C -3.010 173.060 176.117 -0.078 0.000 0.999 18 I CA -2.922 58.345 61.300 -0.055 0.000 1.124 18 I CB 3.538 41.564 38.000 0.044 0.000 1.289 18 I HN 0.674 8.876 8.210 -0.013 0.000 0.441 19 N N 8.141 126.670 118.700 -0.285 0.000 2.272 19 N HA 0.289 5.049 4.740 -0.084 -0.071 0.305 19 N C -1.812 173.501 175.510 -0.329 0.000 1.103 19 N CA -1.258 51.612 53.050 -0.300 0.000 0.791 19 N CB 2.915 41.101 38.487 -0.502 0.000 1.356 19 N HN 0.229 8.286 8.380 -0.538 0.000 0.486 20 F N 0.738 120.471 119.950 -0.362 0.000 2.375 20 F HA 0.341 4.711 4.527 -0.261 0.000 0.361 20 F C -1.179 174.539 175.800 -0.138 0.000 1.117 20 F CA -1.323 56.540 58.000 -0.229 0.000 1.037 20 F CB 2.073 41.014 39.000 -0.097 0.000 1.192 20 F HN 0.818 9.044 8.300 0.131 0.152 0.452 21 E N 3.652 123.857 120.200 0.008 0.000 2.212 21 E HA 0.584 5.182 4.350 0.131 -0.170 0.268 21 E C -1.942 174.768 176.600 0.183 0.000 0.902 21 E CA -1.738 54.765 56.400 0.172 0.000 0.779 21 E CB 4.093 34.032 29.700 0.399 0.000 1.172 21 E HN 0.209 8.528 8.360 -0.069 0.000 0.409 22 Q N 3.906 123.792 119.800 0.143 0.000 3.180 22 Q HA 0.265 4.671 4.340 0.111 0.000 0.317 22 Q C -0.935 175.118 176.000 0.088 0.000 0.824 22 Q CA -0.619 55.250 55.803 0.110 0.000 0.926 22 Q CB 1.117 29.916 28.738 0.102 0.000 1.487 22 Q HN 0.142 8.491 8.270 0.131 0.000 0.389 23 K N 1.756 122.209 120.400 0.089 0.000 3.000 23 K HA -0.120 4.351 4.320 0.062 -0.114 0.265 23 K C -1.182 175.446 176.600 0.046 0.000 1.260 23 K CA 0.565 56.892 56.287 0.065 0.000 1.209 23 K CB -1.258 31.281 32.500 0.065 0.000 1.484 23 K HN 0.335 8.651 8.250 0.110 0.000 0.283 24 E N -1.080 119.147 120.200 0.045 0.000 2.335 24 E HA 0.139 4.506 4.350 0.027 0.000 0.280 24 E C -0.986 175.634 176.600 0.032 0.000 0.918 24 E CA -0.606 55.814 56.400 0.033 0.000 0.765 24 E CB 2.297 32.015 29.700 0.030 0.000 1.218 24 E HN -0.101 8.219 8.360 0.051 0.071 0.425 25 S N 2.692 118.407 115.700 0.025 0.000 2.528 25 S HA -0.053 4.433 4.470 0.027 0.000 0.219 25 S C -0.568 174.044 174.600 0.021 0.000 0.985 25 S CA 1.587 59.801 58.200 0.023 0.000 0.914 25 S CB 0.230 63.441 63.200 0.019 0.000 0.776 25 S HN 0.578 8.901 8.310 0.021 0.000 0.526 26 N N -3.317 115.394 118.700 0.019 0.000 2.453 26 N HA 0.092 4.842 4.740 0.017 0.000 0.267 26 N C -1.392 174.127 175.510 0.015 0.000 1.482 26 N CA -0.181 52.879 53.050 0.016 0.000 0.841 26 N CB 0.087 38.581 38.487 0.011 0.000 1.408 26 N HN -0.261 8.090 8.380 0.019 0.041 0.490 27 G N 0.078 108.890 108.800 0.020 0.000 2.600 27 G HA2 0.351 4.319 3.960 0.014 0.000 0.303 27 G HA3 0.351 4.323 3.960 0.020 0.000 0.303 27 G C -2.344 172.572 174.900 0.027 0.000 1.253 27 G CA -2.300 42.812 45.100 0.020 0.000 0.974 27 G HN -0.638 7.667 8.290 0.026 0.000 0.483 28 P HA -0.071 4.431 4.420 0.033 -0.062 0.274 28 P C -1.185 176.141 177.300 0.043 0.000 1.256 28 P CA -1.049 62.069 63.100 0.030 0.000 0.795 28 P CB 1.357 33.069 31.700 0.019 0.000 1.038 29 V N -0.210 119.732 119.914 0.047 0.000 2.389 29 V HA -0.141 4.113 4.120 0.078 -0.088 0.264 29 V C -0.107 175.990 176.094 0.005 0.000 1.049 29 V CA -0.310 62.021 62.300 0.052 0.000 0.932 29 V CB -0.236 31.644 31.823 0.096 0.000 1.011 29 V HN 0.830 8.944 8.190 0.046 0.103 0.475 30 K N 9.257 129.708 120.400 0.084 0.000 2.245 30 K HA -0.026 4.486 4.320 0.088 -0.140 0.281 30 K C -0.905 175.809 176.600 0.190 0.000 1.079 30 K CA 0.378 56.769 56.287 0.173 0.000 1.000 30 K CB -0.443 32.201 32.500 0.240 0.000 1.038 30 K HN 0.578 8.903 8.250 0.125 0.000 0.430 31 V N 6.046 125.909 119.914 -0.083 0.000 2.406 31 V HA 0.143 3.803 4.120 -0.767 0.000 0.272 31 V C -1.530 174.570 176.094 0.010 0.000 1.043 31 V CA 0.113 62.150 62.300 -0.437 0.000 0.915 31 V CB 1.133 32.472 31.823 -0.807 0.000 0.988 31 V HN 0.516 8.659 8.190 -0.078 0.000 0.466 32 W N 5.073 126.240 121.300 -0.221 0.000 3.479 32 W HA 0.537 5.190 4.660 -0.091 -0.047 0.304 32 W C -3.001 173.496 176.519 -0.037 0.000 1.243 32 W CA -0.944 56.342 57.345 -0.098 0.000 1.202 32 W CB 2.695 32.112 29.460 -0.071 0.000 1.346 32 W HN 0.139 8.020 8.180 -0.498 0.000 0.539 33 G N -0.855 107.975 108.800 0.051 0.000 2.706 33 G HA2 0.580 4.555 3.960 -0.101 0.000 0.307 33 G HA3 0.580 4.508 3.960 -0.041 0.008 0.307 33 G C -2.553 172.390 174.900 0.072 0.000 1.307 33 G CA -0.357 44.734 45.100 -0.015 0.000 0.790 33 G HN -0.381 8.082 8.290 0.149 -0.083 0.503 34 S N -0.792 114.934 115.700 0.043 0.000 2.626 34 S HA 0.374 4.983 4.470 0.052 -0.108 0.275 34 S C -1.118 173.499 174.600 0.028 0.000 1.175 34 S CA -0.053 58.176 58.200 0.047 0.000 0.982 34 S CB 2.941 66.177 63.200 0.060 0.000 1.093 34 S HN 0.142 8.345 8.310 0.019 0.118 0.472 35 I N 5.208 125.792 120.570 0.025 0.000 2.886 35 I HA 0.041 4.220 4.170 0.016 0.000 0.299 35 I C -1.131 174.982 176.117 -0.006 0.000 1.044 35 I CA -0.250 61.056 61.300 0.011 0.000 1.310 35 I CB 1.929 39.936 38.000 0.012 0.000 1.441 35 I HN 0.958 9.100 8.210 0.030 0.086 0.578 36 K N 1.874 122.266 120.400 -0.015 0.000 2.690 36 K HA 0.183 4.488 4.320 -0.025 0.000 0.264 36 K C -1.409 175.175 176.600 -0.026 0.000 1.040 36 K CA -0.161 56.115 56.287 -0.019 0.000 0.946 36 K CB 1.681 34.178 32.500 -0.006 0.000 1.268 36 K HN 0.271 8.513 8.250 -0.012 0.000 0.473 37 G N 3.039 111.814 108.800 -0.041 0.000 3.709 37 G HA2 -0.250 3.691 3.960 -0.032 0.000 0.196 37 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.196 37 G C -1.123 173.738 174.900 -0.065 0.000 1.177 37 G CA 0.246 45.321 45.100 -0.041 0.000 0.906 37 G HN 0.254 8.514 8.290 -0.050 0.000 0.416 38 L N 0.909 122.069 121.223 -0.105 0.000 2.309 38 L HA -0.043 4.221 4.340 -0.127 0.000 0.225 38 L C -0.099 176.691 176.870 -0.134 0.000 1.209 38 L CA 0.849 55.591 54.840 -0.163 0.000 0.822 38 L CB 0.802 42.654 42.059 -0.346 0.000 1.148 38 L HN -0.526 7.639 8.230 -0.108 0.000 0.591 39 T N -6.323 108.140 114.554 -0.151 0.000 2.912 39 T HA 0.039 4.394 4.350 -0.080 -0.053 0.299 39 T C -1.220 173.424 174.700 -0.094 0.000 1.052 39 T CA -2.087 59.955 62.100 -0.095 0.000 0.996 39 T CB 2.240 71.071 68.868 -0.061 0.000 1.070 39 T HN -0.233 7.888 8.240 -0.198 0.000 0.465 40 E N 4.743 124.908 120.200 -0.059 0.000 2.877 40 E HA -0.384 3.944 4.350 -0.037 0.000 0.230 40 E C -0.443 176.145 176.600 -0.020 0.000 1.126 40 E CA 1.615 57.994 56.400 -0.034 0.000 0.946 40 E CB -0.357 29.331 29.700 -0.019 0.000 0.965 40 E HN 0.421 8.752 8.360 -0.049 0.000 0.529 41 G N 3.260 112.056 108.800 -0.007 0.000 2.428 41 G HA2 0.045 4.019 3.960 0.023 0.000 0.305 41 G HA3 0.045 4.012 3.960 0.012 0.000 0.305 41 G C -3.030 171.930 174.900 0.101 0.000 1.260 41 G CA -0.121 44.994 45.100 0.025 0.000 0.853 41 G HN -0.106 8.177 8.290 -0.011 0.000 0.480 42 L N -0.399 120.884 121.223 0.100 0.000 2.309 42 L HA 0.581 5.201 4.340 0.167 -0.180 0.282 42 L C -0.842 176.136 176.870 0.180 0.000 1.036 42 L CA -1.291 53.624 54.840 0.125 0.000 0.806 42 L CB 1.862 43.942 42.059 0.035 0.000 1.220 42 L HN 0.107 8.373 8.230 0.059 0.000 0.429 43 H N -1.737 117.284 119.070 -0.082 0.000 2.782 43 H HA 0.604 5.347 4.556 -0.050 -0.217 0.347 43 H C 0.749 175.971 175.328 -0.177 0.000 1.038 43 H CA -3.043 52.954 56.048 -0.085 0.000 1.255 43 H CB 2.696 32.422 29.762 -0.059 0.000 1.623 43 H HN -0.429 7.792 8.280 -0.099 0.000 0.525 44 G N 2.019 110.674 108.800 -0.242 0.000 2.614 44 G HA2 -0.330 3.577 3.960 -0.553 0.000 0.229 44 G HA3 -0.330 2.749 3.960 -1.469 0.000 0.229 44 G C -1.212 173.293 174.900 -0.659 0.000 1.232 44 G CA 0.584 45.240 45.100 -0.740 0.000 0.857 44 G HN 0.219 8.466 8.290 -0.072 0.000 0.560 45 F N 2.629 122.208 119.950 -0.617 0.000 2.380 45 F HA 0.031 4.478 4.527 -0.134 0.000 0.325 45 F C 0.060 175.958 175.800 0.164 0.000 1.136 45 F CA -0.442 57.469 58.000 -0.148 0.000 1.171 45 F CB 3.204 42.226 39.000 0.036 0.000 1.230 45 F HN -0.512 7.547 8.300 -0.401 0.000 0.554 46 H N -0.799 118.561 119.070 0.482 0.000 2.830 46 H HA -0.067 4.923 4.556 0.426 -0.179 0.382 46 H C 0.174 175.819 175.328 0.528 0.000 1.423 46 H CA 0.399 56.719 56.048 0.454 0.000 1.464 46 H CB 0.759 30.717 29.762 0.326 0.000 1.495 46 H HN -0.030 8.713 8.280 0.771 0.000 0.617 47 V N -2.879 117.015 119.914 -0.034 0.000 5.534 47 V HA -0.346 3.692 4.120 -0.137 0.000 0.325 47 V C -2.121 173.931 176.094 -0.070 0.000 0.622 47 V CA 1.413 63.597 62.300 -0.193 0.000 1.198 47 V CB -2.129 29.385 31.823 -0.516 0.000 1.407 47 V HN 0.242 8.463 8.190 0.053 0.000 0.477 48 H N 2.916 122.105 119.070 0.199 0.000 3.287 48 H HA 0.262 5.090 4.556 0.454 0.000 0.329 48 H C -1.689 173.777 175.328 0.230 0.000 1.130 48 H CA -0.452 55.786 56.048 0.316 0.000 1.593 48 H CB 2.789 32.785 29.762 0.390 0.000 1.916 48 H HN 0.151 8.579 8.280 0.248 0.000 0.503 49 E N 4.832 125.230 120.200 0.330 0.000 2.255 49 E HA 0.352 4.737 4.350 0.058 0.000 0.256 49 E C -0.998 175.507 176.600 -0.159 0.000 0.887 49 E CA -0.928 55.503 56.400 0.051 0.000 0.782 49 E CB 1.375 31.056 29.700 -0.031 0.000 1.214 49 E HN 0.013 8.664 8.360 0.485 0.000 0.417 50 E N 3.939 124.071 120.200 -0.113 0.000 2.007 50 E HA -0.405 3.776 4.350 -0.282 0.000 0.194 50 E C -0.872 175.433 176.600 -0.491 0.000 0.999 50 E CA 3.395 59.647 56.400 -0.247 0.000 0.811 50 E CB 0.434 30.085 29.700 -0.082 0.000 0.762 50 E HN 0.509 8.855 8.360 -0.025 0.000 0.450 51 E N -4.210 115.818 120.200 -0.286 0.000 2.460 51 E HA 0.112 4.235 4.350 -0.377 0.000 0.277 51 E C -2.205 174.307 176.600 -0.147 0.000 1.010 51 E CA -1.407 54.842 56.400 -0.251 0.000 0.838 51 E CB 3.378 32.986 29.700 -0.154 0.000 1.448 51 E HN -0.522 7.732 8.360 -0.177 0.000 0.462 52 D N -1.684 118.653 120.400 -0.105 0.000 2.527 52 D HA -0.019 4.587 4.640 -0.055 0.000 0.191 52 D C -1.863 174.407 176.300 -0.050 0.000 0.915 52 D CA 0.701 54.660 54.000 -0.068 0.000 0.963 52 D CB 1.849 42.609 40.800 -0.067 0.000 4.192 52 D HN -0.130 8.182 8.370 -0.096 0.000 0.471 53 N N 0.509 119.188 118.700 -0.035 0.000 2.167 53 N HA 0.122 4.847 4.740 -0.026 0.000 0.234 53 N C -0.720 174.777 175.510 -0.021 0.000 1.312 53 N CA -0.213 52.821 53.050 -0.026 0.000 0.861 53 N CB 0.871 39.346 38.487 -0.020 0.000 1.217 53 N HN 0.083 8.443 8.380 -0.033 0.000 0.504 54 T N 0.264 114.804 114.554 -0.023 0.000 2.999 54 T HA 0.013 4.353 4.350 -0.016 0.000 0.247 54 T C -0.075 174.614 174.700 -0.018 0.000 1.012 54 T CA 0.415 62.504 62.100 -0.019 0.000 1.048 54 T CB 1.814 70.671 68.868 -0.018 0.000 1.020 54 T HN -0.652 7.738 8.240 -0.027 -0.167 0.478 55 A N -0.257 122.550 122.820 -0.022 0.000 2.406 55 A HA -0.177 4.264 4.320 -0.023 -0.135 0.675 55 A C -0.501 177.073 177.584 -0.017 0.000 0.167 55 A CA 0.708 52.733 52.037 -0.020 0.000 0.098 55 A CB -0.638 18.351 19.000 -0.018 0.000 3.910 55 A HN -0.325 8.258 8.150 -0.025 -0.448 0.539 56 G N -0.747 108.044 108.800 -0.016 0.000 2.747 56 G HA2 -0.093 3.860 3.960 -0.012 0.000 0.202 56 G HA3 -0.093 3.859 3.960 -0.012 0.000 0.202 56 G C -0.006 174.888 174.900 -0.010 0.000 1.090 56 G CA 0.865 45.957 45.100 -0.013 0.000 0.779 56 G HN 0.588 8.868 8.290 -0.017 0.000 0.535 57 c N -0.439 118.155 118.600 -0.010 0.000 2.853 57 c HA 0.465 5.030 4.570 -0.008 0.000 0.270 57 c C 0.123 174.206 174.090 -0.013 0.000 2.026 57 c CA 0.317 56.640 56.329 -0.009 0.000 1.864 57 c CB 0.169 42.677 42.510 -0.004 0.000 1.431 57 c HN -0.041 8.182 8.230 -0.012 0.000 0.769 58 T N -0.050 114.496 114.554 -0.014 0.000 2.765 58 T HA 0.111 4.451 4.350 -0.018 0.000 0.251 58 T C -1.645 173.044 174.700 -0.018 0.000 1.027 58 T CA -1.200 60.889 62.100 -0.017 0.000 1.030 58 T CB 1.855 70.712 68.868 -0.019 0.000 1.935 58 T HN -0.115 8.117 8.240 -0.013 0.000 0.563 59 S N -0.230 115.458 115.700 -0.020 0.000 2.482 59 S HA 0.072 4.528 4.470 -0.023 0.000 0.295 59 S C -1.376 173.212 174.600 -0.021 0.000 1.038 59 S CA 0.596 58.783 58.200 -0.021 0.000 0.968 59 S CB 0.007 63.196 63.200 -0.019 0.000 1.182 59 S HN 0.041 8.339 8.310 -0.020 0.000 0.441 60 A N 5.051 127.858 122.820 -0.022 0.000 1.485 60 A HA 0.248 4.555 4.320 -0.021 0.000 0.211 60 A C -1.311 176.262 177.584 -0.020 0.000 1.759 60 A CA 1.276 53.300 52.037 -0.021 0.000 1.385 60 A CB 0.711 19.699 19.000 -0.020 0.000 1.293 60 A HN 0.396 8.532 8.150 -0.024 0.000 0.400 61 G N 0.183 108.970 108.800 -0.021 0.000 2.287 61 G HA2 0.184 4.135 3.960 -0.016 0.000 0.303 61 G HA3 0.184 4.139 3.960 -0.009 0.000 0.303 61 G C -2.776 172.100 174.900 -0.040 0.000 2.212 61 G CA 0.504 45.593 45.100 -0.019 0.000 0.928 61 G HN -0.133 8.143 8.290 -0.023 0.000 0.440 62 P HA 0.104 4.446 4.420 -0.131 0.000 0.232 62 P C -2.439 174.638 177.300 -0.372 0.000 1.738 62 P CA -0.075 62.925 63.100 -0.168 0.000 0.948 62 P CB -1.391 30.212 31.700 -0.160 0.000 1.943 63 H N -0.372 118.491 119.070 -0.344 0.000 3.233 63 H HA 0.147 4.139 4.556 -1.134 -0.116 0.232 63 H C -1.271 173.668 175.328 -0.648 0.000 1.322 63 H CA -0.535 55.092 56.048 -0.702 0.000 1.043 63 H CB 0.944 30.462 29.762 -0.407 0.000 2.572 63 H HN 0.136 8.263 8.280 -0.121 0.080 0.597 64 F N -4.351 115.612 119.950 0.022 0.000 2.183 64 F HA -0.431 4.030 4.527 -0.109 0.000 0.318 64 F C -2.325 173.463 175.800 -0.019 0.000 0.134 64 F CA 0.880 58.855 58.000 -0.043 0.000 0.912 64 F CB -1.673 37.305 39.000 -0.037 0.000 4.135 64 F HN -0.450 7.805 8.300 -0.074 0.000 0.137 65 N N -0.606 118.224 118.700 0.216 0.000 2.229 65 N HA 0.438 5.227 4.740 0.083 0.000 0.298 65 N C -1.975 173.600 175.510 0.107 0.000 1.114 65 N CA -1.501 51.616 53.050 0.110 0.000 0.776 65 N CB 2.829 41.362 38.487 0.077 0.000 1.501 65 N HN -0.057 8.473 8.380 0.250 0.000 0.474 66 P HA 0.079 4.540 4.420 0.068 0.000 0.245 66 P C -0.963 176.380 177.300 0.072 0.000 1.212 66 P CA 1.088 64.224 63.100 0.061 0.000 0.774 66 P CB 0.120 31.839 31.700 0.033 0.000 0.999 67 L N -4.756 116.520 121.223 0.089 0.000 2.162 67 L HA 0.028 4.437 4.340 0.115 0.000 0.205 67 L C 1.979 178.917 176.870 0.113 0.000 1.086 67 L CA 1.981 56.892 54.840 0.117 0.000 0.778 67 L CB 0.014 42.161 42.059 0.146 0.000 0.928 67 L HN -0.086 8.116 8.230 0.087 0.081 0.446 68 S N -2.439 113.303 115.700 0.070 0.000 2.441 68 S HA -0.109 4.541 4.470 0.010 -0.174 0.224 68 S C 1.291 175.901 174.600 0.017 0.000 1.043 68 S CA 2.384 60.593 58.200 0.016 0.000 0.948 68 S CB 1.495 64.671 63.200 -0.039 0.000 0.810 68 S HN -0.632 7.720 8.310 0.070 0.000 0.504 69 R N -1.529 119.007 120.500 0.061 0.000 1.242 69 R HA -0.433 3.975 4.340 0.113 0.000 0.031 69 R C -0.780 175.577 176.300 0.095 0.000 0.958 69 R CA 3.389 59.539 56.100 0.083 0.000 1.982 69 R CB -1.134 29.198 30.300 0.053 0.000 0.179 69 R HN 0.190 8.510 8.270 0.083 0.000 0.729 70 K N -3.219 117.197 120.400 0.027 0.000 2.443 70 K HA 0.215 4.572 4.320 0.062 0.000 0.251 70 K C 0.013 176.582 176.600 -0.052 0.000 0.972 70 K CA -1.863 54.440 56.287 0.027 0.000 0.833 70 K CB 2.701 35.238 32.500 0.061 0.000 1.317 70 K HN -0.137 8.041 8.250 -0.007 0.067 0.441 71 H N 0.767 119.782 119.070 -0.093 0.000 2.400 71 H HA -0.402 4.081 4.556 -0.122 0.000 0.295 71 H C 0.535 175.820 175.328 -0.073 0.000 1.118 71 H CA 2.521 58.519 56.048 -0.083 0.000 1.256 71 H CB 0.250 29.993 29.762 -0.031 0.000 1.365 71 H HN 0.181 8.572 8.280 0.185 0.000 0.502 72 G N -0.891 107.419 108.800 -0.816 0.000 2.774 72 G HA2 -0.423 3.219 3.960 -0.531 0.000 0.279 72 G HA3 -0.423 3.317 3.960 -0.367 0.000 0.279 72 G C -1.342 173.140 174.900 -0.696 0.000 1.372 72 G CA 0.313 45.025 45.100 -0.647 0.000 0.913 72 G HN -0.149 7.784 8.290 -0.579 0.010 0.562 73 G N -3.434 105.154 108.800 -0.352 0.000 2.083 73 G HA2 -0.159 3.702 3.960 -0.166 0.000 0.199 73 G HA3 -0.159 3.695 3.960 -0.177 0.000 0.199 73 G C -2.014 172.814 174.900 -0.119 0.000 2.367 73 G CA 0.120 45.099 45.100 -0.202 0.000 1.555 73 G HN -0.105 8.091 8.290 -0.273 -0.070 0.490 74 P HA -0.104 4.300 4.420 -0.027 0.000 0.224 74 P C 0.278 177.555 177.300 -0.038 0.000 1.157 74 P CA 1.340 64.423 63.100 -0.027 0.000 0.799 74 P CB 0.243 31.956 31.700 0.022 0.000 0.809 75 K N -1.932 118.431 120.400 -0.062 0.000 2.284 75 K HA -0.065 4.238 4.320 -0.028 0.000 0.198 75 K C -1.628 174.928 176.600 -0.073 0.000 1.048 75 K CA -0.211 56.046 56.287 -0.050 0.000 0.987 75 K CB 0.288 32.769 32.500 -0.031 0.000 0.800 75 K HN -0.167 8.007 8.250 -0.102 0.015 0.486 76 D N -4.800 115.530 120.400 -0.116 0.000 4.028 76 D HA -0.230 4.317 4.640 -0.155 0.000 0.233 76 D C -0.627 175.615 176.300 -0.098 0.000 1.080 76 D CA 0.981 54.909 54.000 -0.120 0.000 1.181 76 D CB -1.080 39.663 40.800 -0.095 0.000 0.815 76 D HN -0.135 8.136 8.370 -0.152 0.007 0.401 77 E N 1.025 121.160 120.200 -0.109 0.000 2.485 77 E HA -0.117 4.203 4.350 -0.050 0.000 0.213 77 E C -0.585 175.981 176.600 -0.057 0.000 0.923 77 E CA 0.067 56.427 56.400 -0.067 0.000 1.054 77 E CB 1.394 31.063 29.700 -0.052 0.000 1.077 77 E HN 0.389 8.662 8.360 -0.145 0.000 0.509 78 E N -3.858 116.283 120.200 -0.098 0.000 2.010 78 E HA -0.082 4.218 4.350 -0.082 0.000 0.270 78 E C -1.609 174.888 176.600 -0.170 0.000 1.063 78 E CA 0.448 56.799 56.400 -0.082 0.000 1.947 78 E CB 0.838 30.547 29.700 0.015 0.000 3.260 78 E HN -0.203 8.073 8.360 -0.139 0.000 1.049 79 R N -0.576 119.850 120.500 -0.123 0.000 3.211 79 R HA -0.331 3.943 4.340 -0.111 0.000 0.240 79 R C -0.626 175.600 176.300 -0.123 0.000 0.915 79 R CA 1.306 57.321 56.100 -0.141 0.000 0.621 79 R CB -2.828 27.352 30.300 -0.199 0.000 1.008 79 R HN -0.319 7.892 8.270 -0.098 0.000 0.471 80 H N -2.595 116.447 119.070 -0.047 0.000 2.551 80 H HA -0.030 4.501 4.556 -0.043 0.000 0.266 80 H C -0.089 175.230 175.328 -0.015 0.000 0.964 80 H CA 1.471 57.500 56.048 -0.031 0.000 1.180 80 H CB 0.649 30.401 29.762 -0.016 0.000 1.408 80 H HN -0.568 7.667 8.280 0.091 0.100 0.563 81 V N -1.920 118.054 119.914 0.099 0.000 3.859 81 V HA 0.142 4.329 4.120 0.111 0.000 0.277 81 V C 0.803 176.914 176.094 0.028 0.000 1.173 81 V CA -0.543 61.803 62.300 0.076 0.000 0.872 81 V CB 1.963 33.825 31.823 0.066 0.000 1.240 81 V HN -0.617 7.568 8.190 0.059 0.040 0.437 82 G N 0.261 109.091 108.800 0.049 0.000 3.474 82 G HA2 0.083 4.086 3.960 0.072 0.000 0.269 82 G HA3 0.083 4.226 3.960 0.305 0.000 0.269 82 G C -1.700 173.169 174.900 -0.052 0.000 1.339 82 G CA -0.127 45.034 45.100 0.102 0.000 1.258 82 G HN 0.119 8.442 8.290 0.055 0.000 0.560 83 D N 1.002 121.307 120.400 -0.158 0.000 2.432 83 D HA 0.257 4.795 4.640 -0.170 0.000 0.265 83 D C -1.665 174.479 176.300 -0.260 0.000 1.160 83 D CA -0.813 53.060 54.000 -0.211 0.000 0.911 83 D CB 0.337 40.999 40.800 -0.230 0.000 1.052 83 D HN -0.893 7.300 8.370 -0.125 0.102 0.508 84 L N 0.917 121.862 121.223 -0.464 0.000 2.208 84 L HA 0.003 4.169 4.340 -0.290 0.000 0.196 84 L C 0.413 177.206 176.870 -0.129 0.000 1.130 84 L CA 0.459 55.062 54.840 -0.396 0.000 0.791 84 L CB 0.824 42.499 42.059 -0.640 0.000 0.969 84 L HN -0.072 7.684 8.230 -0.789 0.000 0.468 85 G N -6.235 102.579 108.800 0.024 0.000 3.468 85 G HA2 -0.107 4.009 3.960 0.260 0.000 0.116 85 G HA3 -0.107 3.978 3.960 0.208 0.000 0.116 85 G C -2.668 172.386 174.900 0.257 0.000 1.119 85 G CA 0.250 45.478 45.100 0.213 0.000 1.377 85 G HN -0.293 7.982 8.290 -0.026 0.000 0.601 86 N N -1.466 117.393 118.700 0.265 0.000 2.610 86 N HA 0.366 5.072 4.740 -0.057 0.000 0.264 86 N C -1.284 174.189 175.510 -0.061 0.000 1.348 86 N CA -0.304 52.763 53.050 0.028 0.000 0.819 86 N CB 3.751 42.198 38.487 -0.067 0.000 1.521 86 N HN -0.348 8.182 8.380 0.249 0.000 0.497 87 V N -3.175 116.488 119.914 -0.417 0.000 3.707 87 V HA 0.467 4.483 4.120 -0.174 0.000 0.293 87 V C -1.987 173.984 176.094 -0.205 0.000 1.307 87 V CA -3.248 58.816 62.300 -0.393 0.000 0.971 87 V CB 2.447 33.845 31.823 -0.708 0.000 1.263 87 V HN 0.142 7.952 8.190 -0.635 0.000 0.473 88 T N -1.309 113.215 114.554 -0.050 0.000 3.012 88 T HA 0.649 5.374 4.350 0.198 -0.256 0.330 88 T C -1.073 173.740 174.700 0.188 0.000 1.321 88 T CA -0.967 61.203 62.100 0.118 0.000 1.067 88 T CB 2.337 71.231 68.868 0.044 0.000 1.235 88 T HN -0.142 8.057 8.240 -0.069 0.000 0.479 89 A N 5.593 128.495 122.820 0.137 0.000 2.240 89 A HA 0.108 4.462 4.320 0.056 0.000 0.292 89 A C -1.698 175.896 177.584 0.017 0.000 1.121 89 A CA -1.051 51.005 52.037 0.031 0.000 0.851 89 A CB 1.002 19.945 19.000 -0.094 0.000 1.167 89 A HN -0.081 8.133 8.150 0.107 0.000 0.503 90 D N -0.840 119.560 120.400 -0.000 0.000 2.125 90 D HA -0.060 4.585 4.640 0.009 0.000 0.266 90 D C 0.684 176.982 176.300 -0.005 0.000 1.124 90 D CA 2.143 56.144 54.000 0.002 0.000 0.913 90 D CB 0.830 41.631 40.800 0.001 0.000 0.964 90 D HN -0.295 7.979 8.370 -0.012 0.089 0.370 91 K N -3.594 116.800 120.400 -0.010 0.000 2.553 91 K HA 0.199 4.513 4.320 -0.011 0.000 0.205 91 K C -1.465 175.125 176.600 -0.017 0.000 1.168 91 K CA 0.069 56.349 56.287 -0.011 0.000 1.043 91 K CB 1.500 33.996 32.500 -0.006 0.000 0.967 91 K HN -0.207 8.037 8.250 -0.010 0.000 0.585 92 D N -2.272 118.114 120.400 -0.024 0.000 2.704 92 D HA 0.138 4.761 4.640 -0.028 0.000 0.291 92 D C -0.119 176.153 176.300 -0.046 0.000 1.610 92 D CA 0.053 54.035 54.000 -0.029 0.000 0.807 92 D CB 1.582 42.370 40.800 -0.020 0.000 1.233 92 D HN -0.434 7.921 8.370 -0.025 0.000 0.445 93 G N -1.301 107.460 108.800 -0.064 0.000 2.336 93 G HA2 -0.350 3.458 3.960 -0.157 0.000 0.233 93 G HA3 -0.350 3.709 3.960 -0.118 -0.170 0.233 93 G C -0.674 174.164 174.900 -0.104 0.000 1.053 93 G CA 0.375 45.406 45.100 -0.115 0.000 0.625 93 G HN -0.198 8.060 8.290 -0.054 0.000 0.511 94 V N 2.044 121.926 119.914 -0.053 0.000 2.725 94 V HA -0.384 3.888 4.120 -0.025 -0.167 0.283 94 V C -0.761 175.327 176.094 -0.010 0.000 0.977 94 V CA 0.350 62.635 62.300 -0.025 0.000 1.184 94 V CB -0.309 31.510 31.823 -0.007 0.000 0.863 94 V HN -0.365 7.699 8.190 -0.042 0.101 0.459 95 A N 7.315 130.136 122.820 0.001 0.000 2.249 95 A HA 0.262 4.614 4.320 0.054 0.000 0.314 95 A C -1.209 176.404 177.584 0.049 0.000 1.290 95 A CA -1.378 50.692 52.037 0.055 0.000 0.893 95 A CB 1.381 20.486 19.000 0.177 0.000 1.165 95 A HN 0.169 8.357 8.150 -0.011 -0.045 0.530 96 D N 5.266 125.692 120.400 0.044 0.000 2.228 96 D HA 0.495 5.263 4.640 0.063 -0.090 0.247 96 D C -0.964 175.364 176.300 0.047 0.000 0.995 96 D CA -0.953 53.081 54.000 0.056 0.000 0.903 96 D CB 2.612 43.452 40.800 0.067 0.000 1.205 96 D HN 0.217 8.611 8.370 0.041 0.000 0.459 97 V N 1.339 121.296 119.914 0.071 0.000 3.001 97 V HA 0.293 4.441 4.120 0.046 0.000 0.314 97 V C -1.690 174.479 176.094 0.125 0.000 1.099 97 V CA -1.607 60.733 62.300 0.066 0.000 0.989 97 V CB 3.694 35.534 31.823 0.028 0.000 1.040 97 V HN -0.207 8.118 8.190 0.103 -0.073 0.434 98 S N 2.822 118.579 115.700 0.096 0.000 2.461 98 S HA 0.575 5.346 4.470 0.174 -0.197 0.245 98 S C -1.318 173.314 174.600 0.053 0.000 1.039 98 S CA -0.134 58.124 58.200 0.097 0.000 1.077 98 S CB 0.814 64.042 63.200 0.047 0.000 1.171 98 S HN 0.023 8.379 8.310 0.077 0.000 0.433 99 I N 2.806 123.402 120.570 0.043 0.000 3.191 99 I HA 0.449 4.629 4.170 0.016 0.000 0.313 99 I C -1.750 174.368 176.117 0.001 0.000 1.193 99 I CA -1.180 60.130 61.300 0.017 0.000 0.968 99 I CB 5.063 43.076 38.000 0.022 0.000 1.262 99 I HN 0.913 9.047 8.210 0.053 0.108 0.456 100 E N 0.639 120.838 120.200 -0.001 0.000 2.279 100 E HA 0.509 5.052 4.350 -0.005 -0.196 0.252 100 E C -1.688 174.915 176.600 0.005 0.000 0.894 100 E CA -1.904 54.496 56.400 -0.000 0.000 0.785 100 E CB 1.045 30.746 29.700 0.002 0.000 1.237 100 E HN 0.019 8.380 8.360 0.002 0.000 0.418 101 D N 5.132 125.537 120.400 0.009 0.000 2.233 101 D HA 0.362 5.016 4.640 0.022 0.000 0.240 101 D C -0.341 175.977 176.300 0.029 0.000 1.074 101 D CA -0.171 53.844 54.000 0.026 0.000 0.838 101 D CB 1.593 42.424 40.800 0.051 0.000 1.124 101 D HN -0.363 8.005 8.370 -0.004 0.000 0.475 102 S N 3.986 119.696 115.700 0.017 0.000 2.641 102 S HA 0.043 4.527 4.470 0.023 0.000 0.239 102 S C 0.720 175.314 174.600 -0.009 0.000 1.081 102 S CA 1.466 59.672 58.200 0.011 0.000 0.904 102 S CB 1.061 64.264 63.200 0.005 0.000 0.803 102 S HN 0.401 8.719 8.310 0.012 0.000 0.510 103 V N 1.812 121.706 119.914 -0.033 0.000 2.317 103 V HA -0.274 3.785 4.120 -0.103 0.000 0.251 103 V C 0.509 176.529 176.094 -0.124 0.000 1.065 103 V CA 1.836 64.075 62.300 -0.101 0.000 1.049 103 V CB -0.210 31.533 31.823 -0.133 0.000 0.651 103 V HN -0.112 8.067 8.190 -0.019 0.000 0.450 104 I N -9.034 111.509 120.570 -0.044 0.000 3.211 104 I HA -0.117 4.057 4.170 0.007 0.000 0.297 104 I C -1.103 175.054 176.117 0.068 0.000 1.095 104 I CA -0.998 60.320 61.300 0.030 0.000 1.239 104 I CB 0.671 38.730 38.000 0.098 0.000 1.455 104 I HN -0.662 7.543 8.210 -0.010 -0.000 0.630 105 S N -1.470 114.299 115.700 0.114 0.000 2.535 105 S HA 0.234 4.760 4.470 0.094 0.000 0.272 105 S C 0.533 175.196 174.600 0.106 0.000 1.149 105 S CA -1.416 56.845 58.200 0.101 0.000 0.888 105 S CB 2.626 65.876 63.200 0.083 0.000 1.110 105 S HN -0.342 8.058 8.310 0.149 0.000 0.463 106 L N 4.149 125.432 121.223 0.100 0.000 2.021 106 L HA -0.187 4.206 4.340 0.088 0.000 0.215 106 L C -0.067 176.834 176.870 0.052 0.000 1.074 106 L CA 2.830 57.718 54.840 0.080 0.000 0.760 106 L CB -0.530 41.575 42.059 0.076 0.000 0.889 106 L HN 0.700 8.991 8.230 0.101 0.000 0.433 107 S N -6.972 108.758 115.700 0.051 0.000 2.564 107 S HA 0.045 4.534 4.470 0.032 0.000 0.274 107 S C -0.516 174.109 174.600 0.043 0.000 1.124 107 S CA -0.896 57.326 58.200 0.037 0.000 0.869 107 S CB 2.660 65.874 63.200 0.024 0.000 1.105 107 S HN -0.617 7.732 8.310 0.057 -0.005 0.472 108 G N 3.945 112.764 108.800 0.033 0.000 2.204 108 G HA2 -0.178 3.797 3.960 0.025 0.000 0.153 108 G HA3 -0.178 3.810 3.960 0.047 0.000 0.153 108 G C -0.246 174.670 174.900 0.028 0.000 1.295 108 G CA -0.088 45.033 45.100 0.035 0.000 1.257 108 G HN 0.029 8.332 8.290 0.022 0.000 0.495 109 D N 3.234 123.667 120.400 0.054 0.000 2.137 109 D HA -0.013 4.617 4.640 -0.017 0.000 0.202 109 D C 0.520 176.787 176.300 -0.055 0.000 0.970 109 D CA 2.084 56.100 54.000 0.027 0.000 0.837 109 D CB 0.601 41.470 40.800 0.115 0.000 0.981 109 D HN 0.291 8.708 8.370 0.079 0.000 0.475 110 H N -0.502 118.573 119.070 0.008 0.000 2.375 110 H HA 0.272 4.834 4.556 0.010 0.000 0.230 110 H C -1.309 174.033 175.328 0.024 0.000 1.511 110 H CA -1.886 54.171 56.048 0.014 0.000 1.215 110 H CB -0.653 29.117 29.762 0.013 0.000 1.580 110 H HN -0.060 8.357 8.280 0.227 0.000 0.537 111 S N 0.377 116.111 115.700 0.057 0.000 2.466 111 S HA 0.015 4.820 4.470 0.063 -0.298 0.286 111 S C 1.165 175.794 174.600 0.047 0.000 1.221 111 S CA -0.008 58.219 58.200 0.046 0.000 1.091 111 S CB -0.260 62.947 63.200 0.012 0.000 0.956 111 S HN -0.226 8.042 8.310 0.001 0.042 0.501 112 I N -2.638 117.973 120.570 0.069 0.000 3.578 112 I HA 0.185 4.397 4.170 0.069 0.000 0.295 112 I C -0.058 176.053 176.117 -0.010 0.000 1.280 112 I CA -0.302 61.037 61.300 0.066 0.000 1.347 112 I CB 0.464 38.548 38.000 0.140 0.000 1.051 112 I HN 0.056 8.316 8.210 0.083 0.000 0.460 113 I N 2.809 123.365 120.570 -0.022 0.000 2.691 113 I HA -0.265 3.831 4.170 -0.124 0.000 0.288 113 I C 0.436 176.519 176.117 -0.056 0.000 1.143 113 I CA 0.898 62.160 61.300 -0.064 0.000 1.364 113 I CB -2.541 35.435 38.000 -0.040 0.000 1.435 113 I HN -0.542 7.625 8.210 0.005 0.046 0.551 114 G N 6.682 115.435 108.800 -0.077 0.000 2.263 114 G HA2 -0.185 3.742 3.960 -0.055 0.000 0.207 114 G HA3 -0.185 3.752 3.960 -0.038 0.000 0.207 114 G C -1.377 173.500 174.900 -0.039 0.000 1.072 114 G CA -0.325 44.743 45.100 -0.052 0.000 0.800 114 G HN -0.080 8.137 8.290 -0.122 0.000 0.491 115 R N 0.142 120.613 120.500 -0.049 0.000 2.369 115 R HA 0.185 4.518 4.340 -0.013 0.000 0.310 115 R C -0.698 175.622 176.300 0.033 0.000 1.141 115 R CA -2.021 54.078 56.100 -0.001 0.000 1.116 115 R CB -0.338 30.007 30.300 0.076 0.000 1.135 115 R HN -0.281 7.930 8.270 -0.099 0.000 0.529 116 T N 6.368 120.934 114.554 0.020 0.000 2.972 116 T HA -0.315 4.057 4.350 0.037 0.000 0.245 116 T C -0.910 173.862 174.700 0.120 0.000 0.977 116 T CA 1.744 63.872 62.100 0.047 0.000 1.266 116 T CB -0.830 68.053 68.868 0.026 0.000 0.985 116 T HN 0.378 8.618 8.240 -0.001 0.000 0.605 117 L N 8.969 130.306 121.223 0.190 0.000 2.530 117 L HA -0.039 4.625 4.340 0.540 0.000 0.273 117 L C -1.899 175.100 176.870 0.215 0.000 1.141 117 L CA 0.596 55.630 54.840 0.324 0.000 0.905 117 L CB 0.700 42.924 42.059 0.275 0.000 1.202 117 L HN 0.169 8.388 8.230 0.133 0.090 0.473 118 V N 2.969 123.038 119.914 0.259 0.000 3.130 118 V HA 0.419 4.628 4.120 0.147 0.000 0.310 118 V C -2.691 173.557 176.094 0.258 0.000 1.158 118 V CA -2.993 59.425 62.300 0.196 0.000 1.029 118 V CB 3.590 35.495 31.823 0.137 0.000 1.057 118 V HN -0.197 8.205 8.190 0.354 0.000 0.436 119 V N -2.759 117.280 119.914 0.208 0.000 2.715 119 V HA 0.396 4.704 4.120 0.312 0.000 0.310 119 V C -1.670 174.582 176.094 0.265 0.000 1.054 119 V CA -2.756 59.700 62.300 0.260 0.000 0.928 119 V CB 3.052 34.999 31.823 0.206 0.000 1.007 119 V HN -0.109 8.168 8.190 0.145 0.000 0.437 120 H N 3.618 122.725 119.070 0.061 0.000 2.582 120 H HA 0.095 4.828 4.556 0.026 -0.161 0.345 120 H C 0.166 175.516 175.328 0.036 0.000 1.104 120 H CA -0.564 55.500 56.048 0.026 0.000 1.390 120 H CB 1.106 30.849 29.762 -0.031 0.000 1.461 120 H HN -0.092 8.434 8.280 0.409 0.000 0.551 121 E N 4.823 125.086 120.200 0.104 0.000 2.122 121 E HA -0.028 4.359 4.350 0.062 0.000 0.288 121 E C -1.308 175.327 176.600 0.057 0.000 1.260 121 E CA -0.503 55.933 56.400 0.060 0.000 1.344 121 E CB -0.929 28.786 29.700 0.024 0.000 1.337 121 E HN 0.194 8.584 8.360 0.049 0.000 0.484 122 K N 0.357 120.803 120.400 0.077 0.000 3.533 122 K HA 0.063 4.406 4.320 0.038 0.000 0.377 122 K C -2.943 173.692 176.600 0.059 0.000 1.081 122 K CA -0.080 56.240 56.287 0.055 0.000 0.823 122 K CB 2.728 35.256 32.500 0.047 0.000 1.496 122 K HN -0.476 7.792 8.250 0.104 0.044 0.480 123 A N -0.269 122.572 122.820 0.035 0.000 2.291 123 A HA 0.380 4.867 4.320 0.030 -0.149 0.311 123 A C -0.883 176.703 177.584 0.003 0.000 1.224 123 A CA -0.984 51.067 52.037 0.023 0.000 0.821 123 A CB 1.123 20.136 19.000 0.021 0.000 1.172 123 A HN 0.334 8.500 8.150 0.027 0.000 0.494 124 D N 3.643 124.031 120.400 -0.019 0.000 2.351 124 D HA -0.246 4.611 4.640 -0.031 -0.235 0.216 124 D C 0.260 176.540 176.300 -0.033 0.000 0.968 124 D CA 1.143 55.118 54.000 -0.041 0.000 0.899 124 D CB 0.380 41.129 40.800 -0.086 0.000 0.907 124 D HN 0.320 8.672 8.370 -0.030 0.000 0.514 125 D N -3.178 117.212 120.400 -0.016 0.000 2.837 125 D HA -0.268 4.371 4.640 -0.002 0.000 0.230 125 D C -0.577 175.716 176.300 -0.011 0.000 1.152 125 D CA 0.664 54.658 54.000 -0.009 0.000 0.736 125 D CB -1.064 39.731 40.800 -0.007 0.000 1.084 125 D HN -0.048 8.255 8.370 -0.010 0.061 0.429 126 L N -7.475 113.740 121.223 -0.014 0.000 4.137 126 L HA -0.451 3.891 4.340 0.003 0.000 0.421 126 L C -1.156 175.706 176.870 -0.014 0.000 1.162 126 L CA 1.531 56.370 54.840 -0.002 0.000 0.978 126 L CB -1.881 40.186 42.059 0.015 0.000 1.957 126 L HN 0.015 8.220 8.230 -0.019 0.013 0.978 127 G N -5.218 103.555 108.800 -0.045 0.000 2.957 127 G HA2 -0.039 3.855 3.960 -0.111 0.000 0.636 127 G HA3 -0.039 3.899 3.960 -0.037 0.000 0.636 127 G C -1.312 173.566 174.900 -0.036 0.000 1.401 127 G CA -0.785 44.279 45.100 -0.059 0.000 0.941 127 G HN -0.410 7.749 8.290 -0.048 0.102 0.610 128 K N 4.161 124.536 120.400 -0.041 0.000 2.243 128 K HA -0.081 4.229 4.320 -0.016 0.000 0.201 128 K C 0.902 177.495 176.600 -0.012 0.000 1.051 128 K CA 0.448 56.722 56.287 -0.021 0.000 0.970 128 K CB 0.323 32.812 32.500 -0.019 0.000 0.755 128 K HN -0.043 8.170 8.250 -0.061 0.000 0.465 129 G N -0.436 108.356 108.800 -0.013 0.000 2.561 129 G HA2 -0.289 3.671 3.960 0.000 0.000 0.203 129 G HA3 -0.289 3.671 3.960 0.000 0.000 0.203 129 G C 0.207 175.108 174.900 0.001 0.000 1.101 129 G CA -0.500 44.598 45.100 -0.002 0.000 0.711 129 G HN -0.107 8.149 8.290 -0.024 0.020 0.511 130 G N 1.265 110.066 108.800 0.000 0.000 2.479 130 G HA2 -0.149 3.817 3.960 0.010 0.000 0.275 130 G HA3 -0.149 3.815 3.960 0.007 0.000 0.275 130 G C -1.652 173.253 174.900 0.008 0.000 1.421 130 G CA -0.382 44.722 45.100 0.007 0.000 1.059 130 G HN 0.107 8.338 8.290 -0.002 0.057 0.535 131 N N -3.080 115.630 118.700 0.016 0.000 2.277 131 N HA -0.091 4.661 4.740 0.020 0.000 0.286 131 N C -1.338 174.192 175.510 0.034 0.000 1.140 131 N CA -0.247 52.818 53.050 0.025 0.000 0.799 131 N CB 2.334 40.840 38.487 0.031 0.000 1.596 131 N HN -0.252 8.139 8.380 0.018 0.000 0.473 132 E N -2.027 118.201 120.200 0.047 0.000 3.016 132 E HA -0.398 4.002 4.350 0.083 0.000 0.310 132 E C -2.429 174.211 176.600 0.067 0.000 0.923 132 E CA 1.003 57.441 56.400 0.064 0.000 1.013 132 E CB -1.525 28.208 29.700 0.055 0.000 1.490 132 E HN 0.444 8.834 8.360 0.050 0.000 0.403 133 Q N -4.171 115.660 119.800 0.052 0.000 2.102 133 Q HA 0.022 4.410 4.340 0.079 0.000 0.157 133 Q C -0.198 175.812 176.000 0.017 0.000 0.620 133 Q CA 1.359 57.191 55.803 0.049 0.000 0.880 133 Q CB 1.325 30.082 28.738 0.031 0.000 1.113 133 Q HN -0.634 7.658 8.270 0.036 0.000 0.320 134 S N -0.830 114.847 115.700 -0.038 0.000 2.527 134 S HA -0.090 4.465 4.470 -0.107 -0.150 0.222 134 S C 0.596 175.026 174.600 -0.283 0.000 0.985 134 S CA 2.695 60.815 58.200 -0.133 0.000 0.921 134 S CB -0.285 62.835 63.200 -0.133 0.000 0.772 134 S HN 0.228 8.520 8.310 -0.029 0.000 0.529 135 T N -4.938 109.537 114.554 -0.131 0.000 3.023 135 T HA -0.026 4.201 4.350 -0.206 0.000 0.266 135 T C 0.171 174.927 174.700 0.093 0.000 1.093 135 T CA 2.391 64.467 62.100 -0.039 0.000 1.129 135 T CB 0.242 69.156 68.868 0.077 0.000 0.899 135 T HN 0.101 8.349 8.240 -0.040 -0.032 0.491 136 K N -1.313 119.125 120.400 0.063 0.000 2.344 136 K HA 0.114 4.457 4.320 0.037 0.000 0.200 136 K C 1.112 177.735 176.600 0.037 0.000 1.132 136 K CA 1.531 57.867 56.287 0.082 0.000 0.935 136 K CB 1.341 34.014 32.500 0.289 0.000 1.089 136 K HN -0.754 7.387 8.250 0.045 0.136 0.496 137 T N -3.647 110.961 114.554 0.091 0.000 2.233 137 T HA 0.279 4.721 4.350 0.154 0.000 0.172 137 T C -0.717 173.946 174.700 -0.062 0.000 0.740 137 T CA -1.208 60.955 62.100 0.105 0.000 1.172 137 T CB 2.190 71.190 68.868 0.220 0.000 2.941 137 T HN -0.106 8.062 8.240 0.064 0.111 0.398 138 G N -0.863 107.928 108.800 -0.014 0.000 5.515 138 G HA2 -0.012 4.054 3.960 -0.112 0.000 0.198 138 G HA3 -0.012 3.901 3.960 -0.080 0.000 0.198 138 G C -1.166 173.731 174.900 -0.005 0.000 0.858 138 G CA 0.131 45.197 45.100 -0.057 0.000 0.634 138 G HN -0.165 8.158 8.290 0.055 0.000 0.290 139 N N -0.507 118.198 118.700 0.010 0.000 2.669 139 N HA -0.498 4.258 4.740 0.027 0.000 0.266 139 N C -2.044 173.484 175.510 0.029 0.000 1.024 139 N CA 1.218 54.279 53.050 0.018 0.000 0.766 139 N CB -1.276 37.213 38.487 0.003 0.000 0.898 139 N HN -0.296 7.985 8.380 0.012 0.106 0.548 140 A N -0.218 122.630 122.820 0.046 0.000 3.445 140 A HA -0.010 4.327 4.320 0.028 0.000 0.184 140 A C -1.569 176.033 177.584 0.031 0.000 1.331 140 A CA 0.352 52.415 52.037 0.043 0.000 1.364 140 A CB 0.669 19.702 19.000 0.056 0.000 1.117 140 A HN -0.210 7.975 8.150 0.057 0.000 0.502 141 G N 1.365 110.197 108.800 0.053 0.000 2.256 141 G HA2 -0.344 3.417 3.960 -0.331 0.000 0.218 141 G HA3 -0.344 3.596 3.960 -0.033 0.000 0.218 141 G C -0.509 174.310 174.900 -0.134 0.000 0.485 141 G CA 0.759 45.800 45.100 -0.098 0.000 1.003 141 G HN 0.111 8.492 8.290 0.152 0.000 0.360 142 S N 3.236 118.821 115.700 -0.192 0.000 2.539 142 S HA 0.071 4.493 4.470 -0.080 0.000 0.235 142 S C -0.717 173.812 174.600 -0.119 0.000 1.326 142 S CA -0.753 57.385 58.200 -0.102 0.000 1.183 142 S CB 1.005 64.186 63.200 -0.031 0.000 1.073 142 S HN 0.198 8.340 8.310 -0.280 0.000 0.480 143 R N 5.825 126.256 120.500 -0.114 0.000 2.491 143 R HA -0.091 4.201 4.340 -0.081 0.000 0.283 143 R C -0.312 175.974 176.300 -0.024 0.000 1.072 143 R CA 1.301 57.360 56.100 -0.069 0.000 1.048 143 R CB 0.481 30.752 30.300 -0.048 0.000 0.983 143 R HN 0.259 8.466 8.270 -0.105 0.000 0.450 144 L N 0.091 121.315 121.223 0.002 0.000 2.923 144 L HA 0.179 4.520 4.340 0.001 0.000 0.161 144 L C 0.190 177.071 176.870 0.019 0.000 1.202 144 L CA 0.303 55.148 54.840 0.009 0.000 0.920 144 L CB 1.385 43.451 42.059 0.012 0.000 1.773 144 L HN 0.117 8.357 8.230 0.017 0.000 0.532 145 A N -1.426 121.414 122.820 0.034 0.000 2.310 145 A HA -0.050 4.461 4.320 0.026 -0.175 0.260 145 A C -1.141 176.470 177.584 0.045 0.000 1.112 145 A CA -0.123 51.937 52.037 0.038 0.000 0.804 145 A CB 0.717 19.746 19.000 0.049 0.000 1.081 145 A HN -0.332 7.844 8.150 0.044 0.000 0.499 146 c N 0.942 119.567 118.600 0.041 0.000 3.253 146 c HA 0.170 4.849 4.570 0.058 -0.074 0.230 146 c C -0.055 174.056 174.090 0.035 0.000 1.124 146 c CA -0.577 55.777 56.329 0.041 0.000 1.143 146 c CB 0.447 42.971 42.510 0.023 0.000 1.794 146 c HN 0.113 8.363 8.230 0.035 0.000 0.617 147 G N 5.385 114.216 108.800 0.052 0.000 3.213 147 G HA2 0.061 4.031 3.960 0.017 0.000 0.263 147 G HA3 0.061 4.049 3.960 0.046 0.000 0.263 147 G C -0.795 174.116 174.900 0.019 0.000 0.829 147 G CA -0.372 44.749 45.100 0.035 0.000 1.983 147 G HN 1.157 9.393 8.290 0.077 0.100 0.616 148 V N 5.431 125.343 119.914 -0.003 0.000 2.694 148 V HA -0.333 3.967 4.120 -0.022 -0.193 0.306 148 V C -0.464 175.574 176.094 -0.094 0.000 1.054 148 V CA 1.296 63.575 62.300 -0.035 0.000 1.161 148 V CB 0.759 32.563 31.823 -0.031 0.000 0.916 148 V HN -0.186 7.957 8.190 -0.000 0.047 0.490 149 I N 7.661 128.124 120.570 -0.179 0.000 2.322 149 I HA 0.052 4.219 4.170 -0.277 -0.164 0.292 149 I C -1.098 174.882 176.117 -0.227 0.000 1.060 149 I CA -1.627 59.475 61.300 -0.329 0.000 1.309 149 I CB 0.419 37.950 38.000 -0.782 0.000 1.415 149 I HN -0.292 7.819 8.210 -0.165 0.000 0.492 150 G N 8.134 116.840 108.800 -0.156 0.000 2.571 150 G HA2 0.273 4.175 3.960 -0.096 0.000 0.304 150 G HA3 0.273 4.190 3.960 -0.071 0.000 0.304 150 G C -1.733 173.126 174.900 -0.069 0.000 1.314 150 G CA -1.457 43.585 45.100 -0.096 0.000 0.975 150 G HN 0.079 8.284 8.290 -0.141 0.000 0.485 151 I N 0.511 121.054 120.570 -0.044 0.000 2.815 151 I HA -0.349 3.813 4.170 -0.012 0.000 0.291 151 I C 0.119 176.227 176.117 -0.014 0.000 1.209 151 I CA 0.488 61.777 61.300 -0.019 0.000 1.431 151 I CB -1.045 36.952 38.000 -0.006 0.000 1.351 151 I HN 0.254 8.439 8.210 -0.042 0.000 0.585 152 A N 6.899 129.717 122.820 -0.003 0.000 2.593 152 A HA 0.344 4.663 4.320 -0.003 0.000 0.290 152 A C -2.784 174.805 177.584 0.009 0.000 1.126 152 A CA -0.689 51.347 52.037 -0.001 0.000 0.695 152 A CB 2.979 21.975 19.000 -0.007 0.000 1.290 152 A HN -0.079 8.074 8.150 0.005 0.000 0.414 153 Q N 0.000 119.806 119.800 0.010 0.000 2.315 153 Q HA 0.000 4.351 4.340 0.019 0.000 0.214 153 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 153 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 153 Q HN 0.000 8.274 8.270 0.007 0.000 0.481