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 1wgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPTP KTELVQKFRV QYLGMLPVDR PVGMDTLNSA IENLMTSSSK DATA SEQUENCE EDWPSVNMNV ADATVTVISE KNEEEVLVEC RVRFLSFMGV GKDVHTFAFI DATA SEQUENCE MDTGNQRFEC HVFWCEPNAA NVSEAVQAAC 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -0.191 115.511 115.700 0.003 0.000 2.369 2 S HA -0.133 4.338 4.470 0.002 0.000 0.225 2 S C 0.677 175.278 174.600 0.002 0.000 1.043 2 S CA 1.515 59.717 58.200 0.002 0.000 1.074 2 S CB 0.264 63.466 63.200 0.002 0.000 0.962 2 S HN -0.154 8.157 8.310 0.003 0.000 0.433 3 S N 1.702 117.403 115.700 0.003 0.000 2.558 3 S HA -0.037 4.435 4.470 0.002 0.000 0.293 3 S C 0.294 174.896 174.600 0.002 0.000 1.292 3 S CA 0.066 58.267 58.200 0.003 0.000 1.063 3 S CB 0.767 63.969 63.200 0.003 0.000 0.831 3 S HN -0.295 8.017 8.310 0.003 0.000 0.499 4 G N 2.635 111.437 108.800 0.002 0.000 2.394 4 G HA2 -0.038 3.923 3.960 0.002 0.000 0.256 4 G HA3 -0.038 3.922 3.960 0.001 0.000 0.256 4 G C -1.074 173.828 174.900 0.002 0.000 1.504 4 G CA -0.133 44.968 45.100 0.002 0.000 1.051 4 G HN -0.135 8.156 8.290 0.002 0.000 0.550 5 S N -1.523 114.178 115.700 0.002 0.000 2.568 5 S HA 0.099 4.570 4.470 0.002 0.000 0.302 5 S C -0.104 174.496 174.600 0.001 0.000 1.082 5 S CA -0.677 57.523 58.200 0.002 0.000 1.009 5 S CB 1.240 64.441 63.200 0.001 0.000 1.069 5 S HN 0.009 8.320 8.310 0.001 0.000 0.500 6 S N 1.839 117.540 115.700 0.001 0.000 2.580 6 S HA -0.007 4.463 4.470 0.001 0.000 0.261 6 S C -0.650 173.950 174.600 0.000 0.000 1.366 6 S CA 0.357 58.557 58.200 0.001 0.000 0.996 6 S CB 0.578 63.779 63.200 0.001 0.000 0.902 6 S HN -0.097 8.214 8.310 0.002 0.000 0.566 7 G N 1.926 110.726 108.800 -0.000 0.000 2.588 7 G HA2 0.315 4.274 3.960 -0.001 0.000 0.312 7 G HA3 0.315 4.274 3.960 -0.001 0.000 0.312 7 G C -2.331 172.568 174.900 -0.002 0.000 1.257 7 G CA -1.022 44.077 45.100 -0.001 0.000 0.994 7 G HN 0.309 8.599 8.290 0.000 0.000 0.498 8 P HA 0.314 4.732 4.420 -0.003 0.000 0.277 8 P C -1.190 176.108 177.300 -0.004 0.000 1.276 8 P CA -0.818 62.281 63.100 -0.003 0.000 0.788 8 P CB 1.529 33.227 31.700 -0.004 0.000 1.114 9 T N 0.587 115.138 114.554 -0.005 0.000 2.900 9 T HA 0.336 4.684 4.350 -0.005 0.000 0.295 9 T C -1.840 172.856 174.700 -0.007 0.000 1.044 9 T CA -1.773 60.324 62.100 -0.005 0.000 0.995 9 T CB 1.441 70.306 68.868 -0.005 0.000 1.072 9 T HN -0.084 8.153 8.240 -0.005 0.000 0.473 10 P HA 0.178 4.593 4.420 -0.008 0.000 0.231 10 P C -1.769 175.526 177.300 -0.008 0.000 1.756 10 P CA -0.331 62.765 63.100 -0.007 0.000 0.990 10 P CB -0.850 30.846 31.700 -0.007 0.000 1.973 11 K N 0.887 121.281 120.400 -0.009 0.000 2.594 11 K HA 0.133 4.446 4.320 -0.012 0.000 0.262 11 K C -1.712 174.881 176.600 -0.012 0.000 0.954 11 K CA 0.336 56.617 56.287 -0.011 0.000 0.917 11 K CB 2.382 34.876 32.500 -0.010 0.000 1.343 11 K HN -0.028 8.157 8.250 -0.009 0.059 0.428 12 T N 0.651 115.196 114.554 -0.014 0.000 2.858 12 T HA 0.358 4.699 4.350 -0.015 0.000 0.285 12 T C -0.815 173.874 174.700 -0.019 0.000 1.052 12 T CA -0.971 61.120 62.100 -0.016 0.000 1.009 12 T CB 1.795 70.653 68.868 -0.018 0.000 1.241 12 T HN -0.371 7.860 8.240 -0.015 0.000 0.542 13 E N -0.414 119.773 120.200 -0.021 0.000 2.239 13 E HA 0.254 4.591 4.350 -0.022 0.000 0.261 13 E C -1.109 175.473 176.600 -0.030 0.000 1.016 13 E CA -0.893 55.493 56.400 -0.023 0.000 0.882 13 E CB 1.475 31.162 29.700 -0.022 0.000 1.190 13 E HN 0.067 8.415 8.360 -0.021 0.000 0.415 14 L N 2.028 123.232 121.223 -0.032 0.000 2.290 14 L HA 0.121 4.435 4.340 -0.043 0.000 0.284 14 L C -1.070 175.771 176.870 -0.048 0.000 1.078 14 L CA -0.401 54.416 54.840 -0.040 0.000 0.815 14 L CB -0.371 41.667 42.059 -0.035 0.000 1.162 14 L HN 0.157 8.370 8.230 -0.028 0.000 0.435 15 V N 2.430 122.305 119.914 -0.064 0.000 2.680 15 V HA 0.466 4.778 4.120 -0.066 -0.232 0.309 15 V C -0.876 175.141 176.094 -0.128 0.000 1.052 15 V CA -1.833 60.419 62.300 -0.080 0.000 0.908 15 V CB 2.776 34.555 31.823 -0.073 0.000 1.001 15 V HN 0.178 8.328 8.190 -0.068 0.000 0.431 16 Q N 6.565 126.276 119.800 -0.150 0.000 2.381 16 Q HA 0.221 4.345 4.340 -0.360 0.000 0.263 16 Q C -1.810 173.942 176.000 -0.414 0.000 1.030 16 Q CA -1.178 54.443 55.803 -0.304 0.000 0.772 16 Q CB 2.166 30.812 28.738 -0.153 0.000 1.232 16 Q HN 0.345 8.444 8.270 -0.103 0.110 0.476 17 K N 4.273 124.351 120.400 -0.537 0.000 2.185 17 K HA 0.327 4.754 4.320 -0.238 -0.249 0.269 17 K C -0.778 175.454 176.600 -0.613 0.000 0.987 17 K CA -0.937 55.113 56.287 -0.396 0.000 0.865 17 K CB 1.521 33.893 32.500 -0.213 0.000 1.090 17 K HN 0.206 8.146 8.250 -0.517 0.000 0.450 18 F N 3.006 122.919 119.950 -0.061 0.000 2.539 18 F HA 0.095 4.606 4.527 -0.028 0.000 0.328 18 F C -0.545 175.246 175.800 -0.014 0.000 1.148 18 F CA -1.483 56.490 58.000 -0.045 0.000 0.940 18 F CB 3.352 42.303 39.000 -0.082 0.000 1.194 18 F HN -0.177 8.224 8.300 0.028 -0.084 0.438 19 R N 7.324 127.928 120.500 0.173 0.000 2.413 19 R HA 0.015 4.738 4.340 0.119 -0.313 0.333 19 R C -0.979 175.443 176.300 0.204 0.000 1.074 19 R CA 0.726 56.917 56.100 0.151 0.000 0.982 19 R CB -0.960 29.415 30.300 0.124 0.000 0.981 19 R HN 0.583 8.944 8.270 0.152 0.000 0.452 20 V N 1.806 121.843 119.914 0.206 0.000 3.001 20 V HA 0.778 5.190 4.120 0.335 -0.091 0.314 20 V C -1.809 174.492 176.094 0.346 0.000 1.099 20 V CA -3.756 58.718 62.300 0.289 0.000 0.989 20 V CB 3.557 35.529 31.823 0.249 0.000 1.040 20 V HN 0.719 8.905 8.190 0.161 0.101 0.434 21 Q N 0.563 120.633 119.800 0.450 0.000 2.260 21 Q HA 0.346 5.129 4.340 0.405 -0.200 0.242 21 Q C -1.138 175.167 176.000 0.509 0.000 0.932 21 Q CA -0.818 55.265 55.803 0.467 0.000 0.891 21 Q CB 2.401 31.458 28.738 0.532 0.000 1.222 21 Q HN -0.143 8.442 8.270 0.525 0.000 0.453 22 Y N 2.642 123.111 120.300 0.283 0.000 2.491 22 Y HA 0.174 4.736 4.550 0.020 0.000 0.334 22 Y C -0.823 174.971 175.900 -0.176 0.000 0.969 22 Y CA -2.402 55.751 58.100 0.087 0.000 1.241 22 Y CB 0.019 38.588 38.460 0.182 0.000 1.105 22 Y HN -0.130 8.469 8.280 0.531 0.000 0.503 23 L N 6.872 127.937 121.223 -0.264 0.000 2.027 23 L HA -0.194 3.345 4.340 -1.335 0.000 0.206 23 L C 0.401 177.035 176.870 -0.393 0.000 1.074 23 L CA 2.387 56.778 54.840 -0.748 0.000 0.745 23 L CB 0.810 42.322 42.059 -0.911 0.000 0.898 23 L HN -0.290 7.772 8.230 -0.280 0.000 0.433 24 G N -6.070 102.517 108.800 -0.355 0.000 2.356 24 G HA2 -0.127 3.418 3.960 -0.691 0.000 0.288 24 G HA3 -0.127 3.638 3.960 -0.324 0.000 0.288 24 G C -3.382 171.325 174.900 -0.321 0.000 1.302 24 G CA -0.841 44.006 45.100 -0.423 0.000 0.887 24 G HN -0.983 7.161 8.290 -0.243 0.000 0.521 25 M N 1.398 120.805 119.600 -0.322 0.000 2.078 25 M HA 0.481 4.810 4.480 -0.511 -0.156 0.320 25 M C -1.742 174.384 176.300 -0.291 0.000 0.969 25 M CA -0.594 54.469 55.300 -0.395 0.000 0.929 25 M CB 1.493 33.846 32.600 -0.410 0.000 1.504 25 M HN 0.100 8.210 8.290 -0.301 0.000 0.419 26 L N 7.896 128.951 121.223 -0.280 0.000 2.313 26 L HA 0.711 4.958 4.340 -0.154 0.000 0.283 26 L C -2.547 174.231 176.870 -0.153 0.000 1.013 26 L CA -3.495 51.235 54.840 -0.183 0.000 0.816 26 L CB 3.800 45.767 42.059 -0.153 0.000 1.236 26 L HN 0.493 8.523 8.230 -0.333 0.000 0.419 27 P HA 0.303 4.851 4.420 -0.040 -0.152 0.276 27 P C -1.107 176.185 177.300 -0.013 0.000 1.244 27 P CA -0.909 62.162 63.100 -0.048 0.000 0.801 27 P CB 0.941 32.616 31.700 -0.041 0.000 1.006 28 V N -4.041 115.903 119.914 0.051 0.000 3.049 28 V HA 0.397 4.533 4.120 0.027 0.000 0.309 28 V C -1.086 175.103 176.094 0.158 0.000 1.148 28 V CA -2.665 59.673 62.300 0.063 0.000 0.990 28 V CB 3.398 35.238 31.823 0.028 0.000 1.039 28 V HN -0.453 7.801 8.190 0.105 0.000 0.430 29 D N 1.367 121.832 120.400 0.109 0.000 2.144 29 D HA -0.041 4.724 4.640 0.209 0.000 0.207 29 D C 0.109 176.504 176.300 0.158 0.000 0.970 29 D CA 1.733 55.825 54.000 0.153 0.000 0.853 29 D CB 0.497 41.340 40.800 0.071 0.000 1.007 29 D HN 0.177 8.578 8.370 0.053 0.000 0.469 30 R N -0.091 120.422 120.500 0.023 0.000 2.248 30 R HA 0.215 4.516 4.340 -0.067 0.000 0.328 30 R C -1.066 175.112 176.300 -0.203 0.000 1.067 30 R CA -1.931 54.118 56.100 -0.085 0.000 0.924 30 R CB 0.474 30.708 30.300 -0.111 0.000 1.013 30 R HN 0.011 8.285 8.270 0.007 0.000 0.454 31 P HA 0.027 4.103 4.420 -0.573 0.000 0.241 31 P C -1.481 175.630 177.300 -0.316 0.000 1.191 31 P CA 0.177 62.907 63.100 -0.616 0.000 0.771 31 P CB 0.541 31.538 31.700 -1.172 0.000 0.929 32 V N -7.178 112.521 119.914 -0.358 0.000 2.888 32 V HA 0.294 3.942 4.120 -0.786 0.000 0.309 32 V C -1.671 173.978 176.094 -0.741 0.000 1.114 32 V CA -2.406 59.516 62.300 -0.630 0.000 0.940 32 V CB 2.153 33.722 31.823 -0.423 0.000 1.021 32 V HN -0.860 7.070 8.190 -0.323 0.066 0.426 33 G N 3.181 111.186 108.800 -1.325 0.000 2.334 33 G HA2 -0.151 3.450 3.960 -0.599 0.000 0.566 33 G HA3 -0.151 3.562 3.960 -0.411 0.000 0.566 33 G C -1.436 173.231 174.900 -0.388 0.000 1.413 33 G CA -0.332 44.353 45.100 -0.691 0.000 0.993 33 G HN -0.039 6.501 8.290 -2.917 0.000 0.642 34 M N -1.086 118.444 119.600 -0.118 0.000 2.718 34 M HA 0.051 4.630 4.480 0.165 0.000 0.259 34 M C 0.764 177.069 176.300 0.008 0.000 1.240 34 M CA 2.560 57.892 55.300 0.054 0.000 1.210 34 M CB 0.681 33.337 32.600 0.093 0.000 1.281 34 M HN 0.141 8.357 8.290 -0.124 0.000 0.515 35 D N -0.500 119.886 120.400 -0.023 0.000 2.177 35 D HA -0.341 4.295 4.640 -0.007 0.000 0.189 35 D C 2.236 178.522 176.300 -0.023 0.000 1.002 35 D CA 4.548 58.535 54.000 -0.021 0.000 0.845 35 D CB -0.773 40.008 40.800 -0.032 0.000 0.960 35 D HN 0.174 8.521 8.370 -0.038 0.000 0.447 36 T N 0.901 115.429 114.554 -0.043 0.000 2.720 36 T HA -0.358 3.973 4.350 -0.032 0.000 0.268 36 T C 1.811 176.494 174.700 -0.029 0.000 1.037 36 T CA 4.092 66.168 62.100 -0.040 0.000 1.144 36 T CB -0.025 68.808 68.868 -0.059 0.000 0.864 36 T HN 0.051 8.252 8.240 -0.065 0.000 0.444 37 L N 1.687 122.902 121.223 -0.013 0.000 1.956 37 L HA -0.449 3.885 4.340 -0.010 0.000 0.216 37 L C 1.155 178.018 176.870 -0.011 0.000 1.073 37 L CA 3.752 58.596 54.840 0.007 0.000 0.762 37 L CB -0.236 41.874 42.059 0.085 0.000 0.889 37 L HN -0.388 7.750 8.230 -0.018 0.081 0.433 38 N N -1.616 117.087 118.700 0.004 0.000 2.036 38 N HA -0.463 4.276 4.740 -0.001 0.000 0.195 38 N C 2.417 177.922 175.510 -0.008 0.000 1.037 38 N CA 3.442 56.492 53.050 0.001 0.000 0.855 38 N CB -0.448 38.045 38.487 0.011 0.000 1.033 38 N HN 0.394 8.680 8.380 0.016 0.104 0.423 39 S N 1.008 116.702 115.700 -0.010 0.000 2.372 39 S HA -0.388 4.080 4.470 -0.004 0.000 0.227 39 S C 1.939 176.525 174.600 -0.023 0.000 1.044 39 S CA 3.686 61.878 58.200 -0.012 0.000 1.050 39 S CB -0.107 63.083 63.200 -0.015 0.000 0.901 39 S HN 0.374 8.568 8.310 -0.010 0.110 0.447 40 A N 2.001 124.799 122.820 -0.038 0.000 1.851 40 A HA -0.367 3.918 4.320 -0.057 0.000 0.216 40 A C 1.901 179.443 177.584 -0.070 0.000 1.195 40 A CA 3.148 55.148 52.037 -0.062 0.000 0.622 40 A CB -0.567 18.384 19.000 -0.082 0.000 0.831 40 A HN 0.232 8.174 8.150 -0.036 0.186 0.444 41 I N -1.274 119.254 120.570 -0.070 0.000 2.052 41 I HA -0.727 3.372 4.170 -0.118 0.000 0.235 41 I C 2.005 178.108 176.117 -0.024 0.000 1.046 41 I CA 4.691 65.949 61.300 -0.070 0.000 1.308 41 I CB -0.492 37.475 38.000 -0.055 0.000 1.031 41 I HN 0.005 8.178 8.210 -0.062 0.000 0.395 42 E N -0.981 119.223 120.200 0.006 0.000 2.164 42 E HA -0.524 3.867 4.350 0.068 0.000 0.206 42 E C 2.509 179.130 176.600 0.036 0.000 1.032 42 E CA 3.427 59.849 56.400 0.038 0.000 0.832 42 E CB -0.441 29.278 29.700 0.032 0.000 0.742 42 E HN 0.236 8.597 8.360 0.001 0.000 0.460 43 N N -0.448 118.256 118.700 0.006 0.000 2.039 43 N HA -0.264 4.485 4.740 0.014 0.000 0.193 43 N C 2.428 177.944 175.510 0.009 0.000 1.044 43 N CA 3.025 56.077 53.050 0.002 0.000 0.847 43 N CB -0.007 38.467 38.487 -0.021 0.000 1.030 43 N HN -0.257 7.922 8.380 -0.009 0.196 0.422 44 L N -0.325 120.883 121.223 -0.025 0.000 2.017 44 L HA -0.447 3.879 4.340 -0.023 0.000 0.208 44 L C 2.259 179.167 176.870 0.063 0.000 1.073 44 L CA 2.935 57.753 54.840 -0.037 0.000 0.745 44 L CB 0.012 41.981 42.059 -0.150 0.000 0.894 44 L HN 0.135 8.277 8.230 -0.053 0.056 0.432 45 M N -3.161 116.486 119.600 0.079 0.000 2.204 45 M HA -0.478 4.220 4.480 0.365 0.000 0.255 45 M C 1.895 178.400 176.300 0.342 0.000 1.073 45 M CA 3.537 59.003 55.300 0.276 0.000 1.084 45 M CB 0.133 32.873 32.600 0.233 0.000 1.289 45 M HN 0.543 8.713 8.290 0.020 0.132 0.419 46 T N -5.589 109.078 114.554 0.189 0.000 2.759 46 T HA -0.265 4.168 4.350 0.138 0.000 0.269 46 T C 0.904 175.687 174.700 0.139 0.000 1.042 46 T CA 2.040 64.224 62.100 0.139 0.000 1.140 46 T CB -0.031 68.887 68.868 0.084 0.000 0.864 46 T HN -0.435 7.887 8.240 0.136 0.000 0.455 47 S N 3.096 118.884 115.700 0.146 0.000 2.505 47 S HA -0.028 4.495 4.470 0.089 0.000 0.276 47 S C -1.015 173.733 174.600 0.247 0.000 1.274 47 S CA 1.621 59.900 58.200 0.131 0.000 1.053 47 S CB 0.411 63.655 63.200 0.074 0.000 0.919 47 S HN -0.350 7.923 8.310 0.129 0.114 0.490 48 S N 2.805 118.602 115.700 0.162 0.000 3.153 48 S HA -0.297 4.200 4.470 0.046 0.000 0.856 48 S C -0.465 174.155 174.600 0.034 0.000 1.042 48 S CA 0.808 59.100 58.200 0.154 0.000 1.234 48 S CB 0.390 63.771 63.200 0.303 0.000 0.879 48 S HN 0.267 8.630 8.310 0.089 0.000 0.260 49 S N 3.422 118.977 115.700 -0.241 0.000 2.612 49 S HA -0.115 4.129 4.470 -0.377 0.000 0.253 49 S C 1.373 175.159 174.600 -1.357 0.000 1.346 49 S CA 0.436 58.325 58.200 -0.517 0.000 0.976 49 S CB 0.846 63.825 63.200 -0.369 0.000 0.949 49 S HN 0.178 8.384 8.310 -0.175 0.000 0.584 50 K N 1.333 120.898 120.400 -1.392 0.000 2.007 50 K HA -0.244 1.647 4.320 -4.048 0.000 0.206 50 K C 2.335 178.315 176.600 -1.032 0.000 1.047 50 K CA 3.238 58.373 56.287 -1.919 0.000 0.937 50 K CB -0.066 31.709 32.500 -1.208 0.000 0.718 50 K HN 0.419 8.141 8.250 -0.879 0.000 0.438 51 E N -2.065 117.768 120.200 -0.611 0.000 2.204 51 E HA -0.261 3.933 4.350 -0.261 0.000 0.195 51 E C 1.079 177.533 176.600 -0.243 0.000 0.990 51 E CA 2.494 58.698 56.400 -0.326 0.000 0.821 51 E CB -0.496 29.064 29.700 -0.233 0.000 0.750 51 E HN 0.133 8.153 8.360 -0.565 0.000 0.477 52 D N -2.759 117.433 120.400 -0.346 0.000 2.144 52 D HA -0.129 4.450 4.640 -0.101 0.000 0.199 52 D C -0.137 176.177 176.300 0.024 0.000 0.984 52 D CA 1.442 55.342 54.000 -0.166 0.000 0.834 52 D CB 0.132 40.828 40.800 -0.174 0.000 0.955 52 D HN -0.247 7.681 8.370 -0.528 0.126 0.465 53 W N -0.605 120.689 121.300 -0.009 0.000 2.322 53 W HA 0.053 4.826 4.660 0.043 -0.088 0.328 53 W C -1.721 174.839 176.519 0.068 0.000 1.395 53 W CA -3.220 54.150 57.345 0.042 0.000 1.267 53 W CB -1.389 28.110 29.460 0.065 0.000 1.259 53 W HN -0.573 7.193 8.180 -0.505 0.111 0.560 54 P HA 0.130 4.657 4.420 0.180 0.000 0.276 54 P C -0.735 176.729 177.300 0.273 0.000 1.230 54 P CA -0.706 62.538 63.100 0.240 0.000 0.776 54 P CB 0.939 32.769 31.700 0.217 0.000 0.888 55 S N 3.435 119.255 115.700 0.201 0.000 2.437 55 S HA -0.030 4.580 4.470 0.234 0.000 0.304 55 S C -0.375 174.334 174.600 0.182 0.000 1.167 55 S CA 0.248 58.563 58.200 0.192 0.000 1.106 55 S CB -1.072 62.210 63.200 0.136 0.000 1.099 55 S HN 0.126 8.529 8.310 0.154 0.000 0.524 56 V N -0.956 119.085 119.914 0.212 0.000 3.234 56 V HA 0.360 4.564 4.120 0.139 0.000 0.317 56 V C -2.065 174.095 176.094 0.110 0.000 1.147 56 V CA -3.123 59.275 62.300 0.163 0.000 1.037 56 V CB 2.477 34.417 31.823 0.195 0.000 1.148 56 V HN 0.732 8.976 8.190 0.260 0.102 0.455 57 N N -0.729 118.003 118.700 0.054 0.000 2.269 57 N HA 0.410 5.371 4.740 0.054 -0.188 0.304 57 N C -1.856 173.631 175.510 -0.038 0.000 1.072 57 N CA -1.035 52.028 53.050 0.022 0.000 0.802 57 N CB 4.262 42.753 38.487 0.006 0.000 1.348 57 N HN 0.932 9.219 8.380 0.048 0.122 0.484 58 M N 3.431 123.011 119.600 -0.033 0.000 2.080 58 M HA 0.097 4.484 4.480 -0.155 0.000 0.350 58 M C -1.615 174.665 176.300 -0.033 0.000 1.143 58 M CA -1.067 54.183 55.300 -0.082 0.000 1.064 58 M CB 1.303 33.847 32.600 -0.095 0.000 1.429 58 M HN 0.537 8.796 8.290 0.039 0.054 0.418 59 N N 7.170 125.833 118.700 -0.062 0.000 2.514 59 N HA 0.146 4.951 4.740 -0.082 -0.115 0.277 59 N C -1.982 173.497 175.510 -0.051 0.000 1.126 59 N CA -0.403 52.609 53.050 -0.063 0.000 0.978 59 N CB 1.915 40.369 38.487 -0.055 0.000 1.106 59 N HN 0.988 9.215 8.380 -0.074 0.108 0.461 60 V N 5.582 125.468 119.914 -0.048 0.000 2.488 60 V HA 0.798 5.159 4.120 -0.045 -0.268 0.293 60 V C -2.002 174.068 176.094 -0.041 0.000 1.027 60 V CA -1.071 61.208 62.300 -0.035 0.000 0.862 60 V CB 1.804 33.630 31.823 0.004 0.000 1.008 60 V HN -0.461 7.687 8.190 -0.069 0.000 0.428 61 A N 5.982 128.779 122.820 -0.039 0.000 2.566 61 A HA 0.401 4.701 4.320 -0.034 0.000 0.290 61 A C -1.963 175.604 177.584 -0.028 0.000 1.071 61 A CA -0.755 51.261 52.037 -0.034 0.000 0.658 61 A CB 3.187 22.165 19.000 -0.036 0.000 1.285 61 A HN 0.038 8.164 8.150 -0.040 0.000 0.427 62 D N -0.774 119.611 120.400 -0.024 0.000 2.733 62 D HA -0.456 4.172 4.640 -0.019 0.000 0.232 62 D C -0.454 175.833 176.300 -0.021 0.000 1.161 62 D CA 1.295 55.283 54.000 -0.020 0.000 0.653 62 D CB -0.497 40.295 40.800 -0.014 0.000 1.052 62 D HN 0.638 8.993 8.370 -0.025 0.000 0.424 63 A N -7.376 115.428 122.820 -0.027 0.000 2.610 63 A HA -0.441 3.856 4.320 -0.038 0.000 0.299 63 A C -1.822 175.742 177.584 -0.033 0.000 1.487 63 A CA 1.281 53.298 52.037 -0.032 0.000 0.743 63 A CB -0.986 17.996 19.000 -0.030 0.000 1.070 63 A HN 0.468 8.591 8.150 -0.029 0.010 0.439 64 T N -1.356 113.175 114.554 -0.039 0.000 2.868 64 T HA 0.191 4.516 4.350 -0.043 0.000 0.306 64 T C -2.523 172.134 174.700 -0.071 0.000 1.224 64 T CA -0.008 62.067 62.100 -0.042 0.000 1.012 64 T CB 3.981 72.840 68.868 -0.015 0.000 1.221 64 T HN -0.204 7.934 8.240 -0.040 0.077 0.499 65 V N 5.318 125.172 119.914 -0.101 0.000 2.357 65 V HA 0.651 4.926 4.120 -0.103 -0.217 0.281 65 V C -1.605 174.431 176.094 -0.096 0.000 1.015 65 V CA -1.432 60.787 62.300 -0.135 0.000 0.827 65 V CB 2.152 33.808 31.823 -0.277 0.000 1.018 65 V HN 1.287 9.288 8.190 -0.092 0.134 0.432 66 T N 10.486 124.997 114.554 -0.071 0.000 2.786 66 T HA 0.482 4.952 4.350 -0.043 -0.145 0.283 66 T C -1.226 173.433 174.700 -0.069 0.000 0.992 66 T CA -1.179 60.890 62.100 -0.051 0.000 0.954 66 T CB 1.425 70.276 68.868 -0.029 0.000 0.934 66 T HN 0.771 8.865 8.240 -0.068 0.105 0.440 67 V N 9.169 129.038 119.914 -0.075 0.000 2.372 67 V HA 0.238 4.450 4.120 -0.139 -0.176 0.261 67 V C -1.232 174.850 176.094 -0.020 0.000 1.055 67 V CA 0.246 62.487 62.300 -0.098 0.000 0.930 67 V CB -0.890 30.839 31.823 -0.156 0.000 1.031 67 V HN 1.172 9.210 8.190 -0.056 0.118 0.479 68 I N 7.362 127.922 120.570 -0.015 0.000 2.488 68 I HA 0.268 4.581 4.170 0.029 -0.126 0.299 68 I C -0.094 176.049 176.117 0.042 0.000 0.984 68 I CA -1.297 60.012 61.300 0.016 0.000 1.250 68 I CB 2.254 40.254 38.000 0.000 0.000 1.389 68 I HN 1.046 9.141 8.210 -0.036 0.093 0.488 69 S N 4.543 120.280 115.700 0.062 0.000 2.612 69 S HA -0.187 4.350 4.470 0.112 0.000 0.253 69 S C 0.315 174.954 174.600 0.065 0.000 1.346 69 S CA 0.325 58.574 58.200 0.082 0.000 0.976 69 S CB 1.371 64.620 63.200 0.081 0.000 0.949 69 S HN -0.030 8.315 8.310 0.058 0.000 0.584 70 E N 1.533 121.777 120.200 0.073 0.000 2.127 70 E HA -0.075 4.307 4.350 0.052 0.000 0.191 70 E C 1.529 178.156 176.600 0.045 0.000 0.964 70 E CA 1.927 58.364 56.400 0.060 0.000 0.832 70 E CB 0.246 29.990 29.700 0.073 0.000 0.790 70 E HN 0.441 8.854 8.360 0.087 0.000 0.465 71 K N 0.411 120.840 120.400 0.047 0.000 3.129 71 K HA 0.129 4.468 4.320 0.030 0.000 0.241 71 K C -1.398 175.221 176.600 0.032 0.000 1.239 71 K CA -0.694 55.614 56.287 0.036 0.000 1.239 71 K CB -1.390 31.132 32.500 0.036 0.000 1.347 71 K HN -0.593 7.691 8.250 0.057 0.000 0.435 72 N N -1.373 117.345 118.700 0.030 0.000 5.024 72 N HA -0.047 4.705 4.740 0.020 0.000 0.160 72 N C -1.840 173.682 175.510 0.020 0.000 1.071 72 N CA 0.810 53.875 53.050 0.025 0.000 1.071 72 N CB 1.750 40.256 38.487 0.032 0.000 1.562 72 N HN -0.825 7.490 8.380 0.030 0.083 0.985 73 E N 0.150 120.356 120.200 0.011 0.000 2.489 73 E HA -0.103 4.248 4.350 0.002 0.000 0.193 73 E C -0.259 176.342 176.600 0.003 0.000 1.057 73 E CA 0.878 57.279 56.400 0.003 0.000 0.866 73 E CB 0.435 30.132 29.700 -0.005 0.000 0.916 73 E HN 0.301 8.667 8.360 0.010 0.000 0.500 74 E N -1.425 118.781 120.200 0.010 0.000 2.256 74 E HA 0.042 4.395 4.350 0.006 0.000 0.198 74 E C 0.073 176.683 176.600 0.017 0.000 0.908 74 E CA 0.012 56.418 56.400 0.010 0.000 0.915 74 E CB 0.591 30.297 29.700 0.011 0.000 0.890 74 E HN -0.272 8.024 8.360 0.014 0.072 0.484 75 E N 0.491 120.706 120.200 0.025 0.000 2.502 75 E HA -0.115 4.254 4.350 0.033 0.000 0.261 75 E C -1.784 174.838 176.600 0.037 0.000 0.974 75 E CA 0.707 57.128 56.400 0.035 0.000 0.936 75 E CB 0.552 30.279 29.700 0.044 0.000 0.926 75 E HN -0.325 8.050 8.360 0.025 0.000 0.459 76 V N 5.364 125.303 119.914 0.042 0.000 2.289 76 V HA -0.021 4.120 4.120 0.036 0.000 0.272 76 V C -0.449 175.686 176.094 0.068 0.000 1.026 76 V CA -0.760 61.566 62.300 0.043 0.000 0.807 76 V CB 0.500 32.341 31.823 0.029 0.000 1.044 76 V HN 0.305 8.521 8.190 0.044 0.000 0.443 77 L N 7.059 128.338 121.223 0.093 0.000 1.955 77 L HA -0.187 4.245 4.340 0.153 0.000 0.213 77 L C 0.117 177.082 176.870 0.158 0.000 1.072 77 L CA 2.672 57.607 54.840 0.157 0.000 0.755 77 L CB 0.276 42.475 42.059 0.234 0.000 0.888 77 L HN 0.132 8.412 8.230 0.083 0.000 0.432 78 V N -3.902 116.078 119.914 0.109 0.000 2.735 78 V HA 0.090 4.267 4.120 0.095 0.000 0.310 78 V C -1.693 174.404 176.094 0.004 0.000 1.061 78 V CA -1.534 60.801 62.300 0.059 0.000 0.913 78 V CB 3.046 34.864 31.823 -0.008 0.000 1.005 78 V HN -0.643 7.588 8.190 0.069 0.000 0.428 79 E N 5.976 126.179 120.200 0.005 0.000 2.207 79 E HA 0.178 4.524 4.350 -0.007 0.000 0.250 79 E C -1.569 175.035 176.600 0.007 0.000 0.890 79 E CA -0.864 55.538 56.400 0.003 0.000 0.749 79 E CB 0.702 30.411 29.700 0.015 0.000 1.193 79 E HN 0.359 8.729 8.360 0.017 0.000 0.423 80 C N 4.310 123.609 119.300 -0.001 0.000 2.454 80 C HA 0.308 4.805 4.460 0.061 0.000 0.336 80 C C -1.656 173.328 174.990 -0.010 0.000 1.189 80 C CA -1.792 57.235 59.018 0.016 0.000 1.877 80 C CB 3.411 31.161 27.740 0.015 0.000 2.348 80 C HN 1.199 9.302 8.230 -0.026 0.111 0.508 81 R N 2.078 122.620 120.500 0.069 0.000 2.686 81 R HA 0.239 4.584 4.340 0.008 0.000 0.286 81 R C 0.785 177.111 176.300 0.043 0.000 0.969 81 R CA -1.127 55.019 56.100 0.076 0.000 0.898 81 R CB 3.010 33.428 30.300 0.196 0.000 1.183 81 R HN 0.332 8.692 8.270 0.149 0.000 0.456 82 V N 1.576 121.477 119.914 -0.022 0.000 2.720 82 V HA -0.189 3.892 4.120 -0.065 0.000 0.256 82 V C 0.294 176.382 176.094 -0.009 0.000 1.082 82 V CA 3.065 65.343 62.300 -0.038 0.000 1.101 82 V CB 0.056 31.847 31.823 -0.053 0.000 0.693 82 V HN 0.160 8.331 8.190 -0.032 0.000 0.479 83 R N -3.668 116.827 120.500 -0.009 0.000 2.193 83 R HA -0.062 4.235 4.340 -0.072 0.000 0.213 83 R C 0.687 176.919 176.300 -0.113 0.000 1.055 83 R CA 1.734 57.784 56.100 -0.083 0.000 0.995 83 R CB -0.424 29.787 30.300 -0.149 0.000 0.893 83 R HN 0.117 8.356 8.270 0.009 0.037 0.459 84 F N -1.883 118.085 119.950 0.029 0.000 2.678 84 F HA 0.082 4.654 4.527 0.075 0.000 0.305 84 F C -1.176 174.681 175.800 0.094 0.000 1.090 84 F CA -0.572 57.469 58.000 0.068 0.000 1.272 84 F CB 1.462 40.507 39.000 0.076 0.000 1.060 84 F HN -0.300 7.958 8.300 0.214 0.170 0.576 85 L N -1.708 119.640 121.223 0.209 0.000 2.466 85 L HA -0.213 4.269 4.340 0.238 0.000 0.257 85 L C -0.396 176.563 176.870 0.148 0.000 1.189 85 L CA 1.440 56.378 54.840 0.164 0.000 0.813 85 L CB 0.830 42.911 42.059 0.036 0.000 1.118 85 L HN -0.595 7.532 8.230 0.131 0.181 0.471 86 S N -0.566 115.225 115.700 0.151 0.000 2.930 86 S HA 0.190 4.710 4.470 0.085 0.000 0.253 86 S C -0.712 174.007 174.600 0.198 0.000 1.083 86 S CA 0.813 59.075 58.200 0.103 0.000 0.836 86 S CB 3.475 66.656 63.200 -0.032 0.000 0.814 86 S HN 0.694 9.119 8.310 0.193 0.000 0.467 87 F N -3.045 116.915 119.950 0.017 0.000 2.900 87 F HA 0.137 4.676 4.527 0.020 0.000 0.321 87 F C -2.916 172.921 175.800 0.062 0.000 1.160 87 F CA 0.216 58.226 58.000 0.017 0.000 0.890 87 F CB 2.614 41.595 39.000 -0.032 0.000 1.334 87 F HN -0.642 7.801 8.300 0.239 0.000 0.459 88 M N -2.612 116.726 119.600 -0.436 0.000 3.547 88 M HA 0.299 4.879 4.480 0.082 -0.051 0.455 88 M C -1.986 174.153 176.300 -0.268 0.000 1.916 88 M CA -0.158 55.052 55.300 -0.151 0.000 0.850 88 M CB 2.597 35.160 32.600 -0.062 0.000 3.132 88 M HN 0.185 7.338 8.290 -1.896 0.000 0.494 89 G N -3.078 105.682 108.800 -0.066 0.000 2.359 89 G HA2 0.015 3.989 3.960 0.024 0.000 0.314 89 G HA3 0.015 3.987 3.960 0.019 0.000 0.314 89 G C -3.046 171.919 174.900 0.108 0.000 1.364 89 G CA -0.316 44.798 45.100 0.023 0.000 0.978 89 G HN -0.339 7.920 8.290 -0.051 0.000 0.615 90 V N 1.614 121.588 119.914 0.099 0.000 2.432 90 V HA 0.253 4.598 4.120 0.142 -0.140 0.275 90 V C 1.135 177.247 176.094 0.031 0.000 1.043 90 V CA -1.431 60.917 62.300 0.080 0.000 0.925 90 V CB 0.166 32.002 31.823 0.021 0.000 0.985 90 V HN 0.175 8.403 8.190 0.063 0.000 0.466 91 G N 5.666 114.474 108.800 0.014 0.000 2.590 91 G HA2 -0.071 4.012 3.960 0.013 0.000 0.276 91 G HA3 -0.071 3.883 3.960 -0.009 0.000 0.276 91 G C 0.027 174.926 174.900 -0.003 0.000 1.337 91 G CA -0.428 44.673 45.100 0.002 0.000 1.030 91 G HN -0.449 7.851 8.290 0.017 0.000 0.534 92 K N -0.530 119.875 120.400 0.008 0.000 2.001 92 K HA -0.302 4.027 4.320 0.016 0.000 0.223 92 K C 0.293 176.898 176.600 0.008 0.000 1.055 92 K CA 2.255 58.551 56.287 0.016 0.000 0.965 92 K CB -0.315 32.204 32.500 0.031 0.000 0.730 92 K HN -0.269 8.010 8.250 0.012 -0.022 0.449 93 D N -2.410 117.995 120.400 0.007 0.000 2.341 93 D HA 0.003 4.678 4.640 0.057 0.000 0.245 93 D C 1.290 177.538 176.300 -0.087 0.000 1.106 93 D CA 0.288 54.299 54.000 0.019 0.000 0.905 93 D CB 1.518 42.341 40.800 0.038 0.000 1.202 93 D HN -0.179 8.197 8.370 0.010 0.000 0.426 94 V N -2.772 117.038 119.914 -0.173 0.000 3.510 94 V HA -0.142 3.848 4.120 -0.217 0.000 0.270 94 V C -0.888 174.882 176.094 -0.541 0.000 1.201 94 V CA 1.816 63.905 62.300 -0.353 0.000 1.166 94 V CB -0.253 31.335 31.823 -0.391 0.000 0.825 94 V HN 0.178 8.302 8.190 -0.111 0.000 0.484 95 H N -2.105 116.692 119.070 -0.455 0.000 2.640 95 H HA 0.735 5.144 4.556 -0.562 -0.191 0.312 95 H C -0.421 174.264 175.328 -1.071 0.000 1.110 95 H CA -2.018 53.516 56.048 -0.857 0.000 1.098 95 H CB -1.383 27.694 29.762 -1.142 0.000 1.485 95 H HN -0.026 8.074 8.280 -0.183 0.070 0.526 96 T N -3.845 110.475 114.554 -0.391 0.000 3.041 96 T HA 0.575 5.083 4.350 -0.114 -0.227 0.321 96 T C -2.257 172.485 174.700 0.070 0.000 1.184 96 T CA -1.358 60.645 62.100 -0.162 0.000 1.050 96 T CB 2.413 71.188 68.868 -0.155 0.000 1.159 96 T HN -0.709 7.275 8.240 -0.280 0.089 0.469 97 F N 5.691 125.640 119.950 -0.002 0.000 2.573 97 F HA 0.390 4.927 4.527 0.017 0.000 0.316 97 F C -3.157 172.745 175.800 0.170 0.000 1.148 97 F CA -1.684 56.358 58.000 0.071 0.000 0.940 97 F CB 3.657 42.707 39.000 0.083 0.000 1.214 97 F HN 0.852 9.188 8.300 0.253 0.116 0.448 98 A N 6.897 129.432 122.820 -0.475 0.000 2.515 98 A HA 0.946 5.247 4.320 -0.476 -0.267 0.298 98 A C -2.751 174.553 177.584 -0.466 0.000 1.059 98 A CA -1.912 49.844 52.037 -0.468 0.000 0.698 98 A CB 3.873 22.712 19.000 -0.268 0.000 1.289 98 A HN 0.063 7.989 8.150 -0.373 0.000 0.404 99 F N -3.748 116.012 119.950 -0.317 0.000 2.591 99 F HA 0.545 5.060 4.527 -0.153 -0.080 0.309 99 F C -2.353 173.450 175.800 0.005 0.000 1.098 99 F CA -2.221 55.673 58.000 -0.177 0.000 0.937 99 F CB 2.680 41.548 39.000 -0.220 0.000 1.250 99 F HN -0.389 7.379 8.300 -0.887 0.000 0.447 100 I N 3.276 124.004 120.570 0.263 0.000 2.352 100 I HA 0.172 4.588 4.170 0.126 -0.170 0.290 100 I C -0.613 175.716 176.117 0.354 0.000 1.036 100 I CA -0.314 61.113 61.300 0.212 0.000 1.336 100 I CB 0.437 38.496 38.000 0.099 0.000 1.407 100 I HN 0.998 9.244 8.210 0.274 0.128 0.497 101 M N 5.131 124.972 119.600 0.402 0.000 2.762 101 M HA 0.541 5.259 4.480 0.396 0.000 0.306 101 M C -2.223 174.329 176.300 0.419 0.000 1.223 101 M CA -1.402 54.155 55.300 0.429 0.000 0.896 101 M CB 3.612 36.519 32.600 0.511 0.000 1.684 101 M HN 0.804 9.184 8.290 0.333 0.109 0.491 102 D N -0.696 119.946 120.400 0.403 0.000 2.381 102 D HA 0.423 5.403 4.640 0.565 0.000 0.235 102 D C 0.926 177.314 176.300 0.146 0.000 1.068 102 D CA -1.573 52.686 54.000 0.433 0.000 0.832 102 D CB 2.409 43.531 40.800 0.537 0.000 1.101 102 D HN 0.267 8.779 8.370 0.397 0.096 0.515 103 T N 5.805 120.385 114.554 0.044 0.000 3.042 103 T HA 0.086 4.256 4.350 -0.300 0.000 0.245 103 T C 0.420 175.072 174.700 -0.080 0.000 1.029 103 T CA -0.265 61.767 62.100 -0.114 0.000 1.120 103 T CB 1.810 70.642 68.868 -0.060 0.000 0.917 103 T HN -0.276 8.007 8.240 0.071 0.000 0.467 104 G N 1.847 110.626 108.800 -0.035 0.000 2.334 104 G HA2 -0.225 3.756 3.960 0.037 0.000 0.566 104 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.566 104 G C -2.023 172.826 174.900 -0.086 0.000 1.413 104 G CA -0.614 44.475 45.100 -0.018 0.000 0.993 104 G HN -0.681 7.581 8.290 -0.062 -0.009 0.642 105 N N -1.411 117.250 118.700 -0.066 0.000 2.726 105 N HA -0.285 4.422 4.740 -0.056 0.000 0.253 105 N C -1.370 174.039 175.510 -0.169 0.000 1.059 105 N CA 0.430 53.428 53.050 -0.087 0.000 0.701 105 N CB -0.638 37.804 38.487 -0.074 0.000 0.899 105 N HN 0.152 8.517 8.380 -0.025 0.000 0.548 106 Q N -6.338 113.338 119.800 -0.206 0.000 2.395 106 Q HA -0.423 3.670 4.340 -0.411 0.000 0.326 106 Q C -1.675 173.948 176.000 -0.627 0.000 1.302 106 Q CA 1.212 56.797 55.803 -0.363 0.000 0.949 106 Q CB -1.388 27.250 28.738 -0.167 0.000 1.204 106 Q HN 0.119 8.312 8.270 -0.128 0.000 0.444 107 R N -2.883 117.168 120.500 -0.747 0.000 2.621 107 R HA 0.238 4.236 4.340 -0.570 0.000 0.292 107 R C -2.251 173.636 176.300 -0.689 0.000 0.969 107 R CA -0.852 54.878 56.100 -0.616 0.000 0.887 107 R CB 2.980 33.123 30.300 -0.262 0.000 1.180 107 R HN -0.347 7.568 8.270 -0.603 -0.007 0.450 108 F N 1.998 121.959 119.950 0.017 0.000 2.556 108 F HA 0.752 5.486 4.527 0.057 -0.172 0.314 108 F C -0.549 175.248 175.800 -0.005 0.000 1.106 108 F CA -2.140 55.879 58.000 0.031 0.000 0.911 108 F CB 3.503 42.526 39.000 0.038 0.000 1.190 108 F HN 0.515 8.713 8.300 -0.170 0.000 0.448 109 E N 0.732 121.042 120.200 0.183 0.000 2.210 109 E HA 0.316 4.638 4.350 -0.045 0.000 0.266 109 E C -1.865 174.694 176.600 -0.070 0.000 0.883 109 E CA -1.369 55.030 56.400 -0.003 0.000 0.761 109 E CB 3.836 33.506 29.700 -0.050 0.000 1.156 109 E HN 0.201 8.717 8.360 0.260 0.000 0.412 110 C N 5.014 124.176 119.300 -0.229 0.000 2.271 110 C HA 0.609 5.163 4.460 -0.294 -0.271 0.323 110 C C -0.982 173.690 174.990 -0.531 0.000 1.245 110 C CA -2.308 56.521 59.018 -0.315 0.000 1.548 110 C CB 1.091 28.711 27.740 -0.200 0.000 2.214 110 C HN 0.671 8.648 8.230 -0.234 0.112 0.477 111 H N 10.060 128.704 119.070 -0.709 0.000 2.761 111 H HA 0.284 4.708 4.556 -0.468 -0.149 0.284 111 H C -0.343 174.447 175.328 -0.898 0.000 1.105 111 H CA -0.191 55.426 56.048 -0.718 0.000 1.352 111 H CB 0.361 29.804 29.762 -0.532 0.000 1.423 111 H HN -0.058 7.678 8.280 -0.908 0.000 0.464 112 V N 5.595 125.076 119.914 -0.722 0.000 2.607 112 V HA -0.003 4.015 4.120 -0.394 -0.135 0.289 112 V C -0.998 174.586 176.094 -0.850 0.000 1.053 112 V CA 1.061 63.014 62.300 -0.579 0.000 0.996 112 V CB 0.994 32.582 31.823 -0.391 0.000 0.995 112 V HN -0.214 7.631 8.190 -0.576 0.000 0.476 113 F N 3.299 123.234 119.950 -0.024 0.000 2.662 113 F HA 0.632 5.383 4.527 0.068 -0.183 0.312 113 F C -1.390 174.510 175.800 0.167 0.000 1.113 113 F CA -1.548 56.506 58.000 0.089 0.000 0.951 113 F CB 5.177 44.283 39.000 0.177 0.000 1.344 113 F HN 0.489 8.731 8.300 0.049 0.087 0.462 114 W N 1.589 123.048 121.300 0.265 0.000 2.475 114 W HA 0.597 5.546 4.660 0.211 -0.162 0.320 114 W C -2.033 174.627 176.519 0.235 0.000 1.022 114 W CA -1.237 56.249 57.345 0.236 0.000 1.240 114 W CB 2.759 32.391 29.460 0.286 0.000 1.328 114 W HN 0.065 8.683 8.180 0.607 -0.074 0.439 115 C N 6.339 125.723 119.300 0.140 0.000 2.456 115 C HA 0.256 4.857 4.460 0.234 0.000 0.325 115 C C -1.824 173.209 174.990 0.071 0.000 1.217 115 C CA -1.404 57.679 59.018 0.109 0.000 1.687 115 C CB 4.039 31.732 27.740 -0.079 0.000 2.270 115 C HN 0.465 8.533 8.230 -0.117 0.092 0.499 116 E N 2.758 123.060 120.200 0.170 0.000 2.288 116 E HA 0.217 4.717 4.350 0.166 -0.051 0.268 116 E C -1.478 175.178 176.600 0.093 0.000 0.885 116 E CA -2.848 53.670 56.400 0.197 0.000 0.767 116 E CB 1.122 31.032 29.700 0.350 0.000 1.220 116 E HN 0.185 8.653 8.360 0.180 0.000 0.427 117 P HA 0.075 4.641 4.420 0.243 0.000 0.233 117 P C -1.961 175.286 177.300 -0.089 0.000 1.167 117 P CA 0.570 63.736 63.100 0.109 0.000 0.770 117 P CB 0.790 32.542 31.700 0.088 0.000 0.837 118 N N -5.447 113.144 118.700 -0.181 0.000 2.504 118 N HA 0.028 4.539 4.740 -0.501 -0.071 0.268 118 N C -1.211 174.134 175.510 -0.275 0.000 1.184 118 N CA -1.160 51.689 53.050 -0.336 0.000 0.875 118 N CB 1.588 39.878 38.487 -0.329 0.000 1.630 118 N HN -0.744 7.516 8.380 -0.123 0.047 0.486 119 A N -0.436 122.214 122.820 -0.283 0.000 3.033 119 A HA 0.179 4.268 4.320 -0.385 0.000 0.250 119 A C -0.954 176.434 177.584 -0.327 0.000 1.633 119 A CA -0.578 51.273 52.037 -0.311 0.000 1.290 119 A CB -1.964 16.932 19.000 -0.174 0.000 1.048 119 A HN 1.081 8.945 8.150 -0.294 0.109 0.648 120 A N 1.088 123.726 122.820 -0.303 0.000 1.901 120 A HA -0.086 4.106 4.320 -0.213 0.000 0.210 120 A C 1.634 179.041 177.584 -0.295 0.000 1.208 120 A CA 2.522 54.410 52.037 -0.247 0.000 0.644 120 A CB 0.140 19.030 19.000 -0.183 0.000 0.863 120 A HN 0.113 7.996 8.150 -0.292 0.091 0.454 121 N N -0.920 117.569 118.700 -0.351 0.000 2.171 121 N HA -0.193 4.404 4.740 -0.238 0.000 0.184 121 N C 1.943 177.103 175.510 -0.583 0.000 1.021 121 N CA 2.697 55.523 53.050 -0.373 0.000 0.854 121 N CB -0.361 37.922 38.487 -0.340 0.000 0.994 121 N HN -0.217 7.956 8.380 -0.345 0.000 0.426 122 V N -0.121 119.259 119.914 -0.890 0.000 2.233 122 V HA -0.532 2.935 4.120 -1.088 0.000 0.247 122 V C 1.352 176.929 176.094 -0.861 0.000 1.050 122 V CA 5.436 67.122 62.300 -1.023 0.000 1.010 122 V CB 0.034 31.220 31.823 -1.062 0.000 0.637 122 V HN 0.069 7.753 8.190 -0.844 0.000 0.444 123 S N -1.605 113.538 115.700 -0.928 0.000 2.374 123 S HA -0.404 3.491 4.470 -0.959 0.000 0.227 123 S C 2.145 176.569 174.600 -0.294 0.000 1.037 123 S CA 3.361 61.179 58.200 -0.637 0.000 1.024 123 S CB -0.502 62.540 63.200 -0.263 0.000 0.861 123 S HN -0.609 7.195 8.310 -0.844 0.000 0.456 124 E N 1.197 121.232 120.200 -0.275 0.000 2.015 124 E HA -0.319 3.953 4.350 -0.130 0.000 0.191 124 E C 2.079 178.595 176.600 -0.141 0.000 0.991 124 E CA 3.215 59.514 56.400 -0.169 0.000 0.802 124 E CB 0.036 29.648 29.700 -0.146 0.000 0.759 124 E HN -0.400 7.688 8.360 -0.329 0.074 0.447 125 A N -0.644 122.081 122.820 -0.157 0.000 1.997 125 A HA -0.272 4.027 4.320 -0.035 0.000 0.221 125 A C 2.308 179.846 177.584 -0.076 0.000 1.172 125 A CA 3.125 55.122 52.037 -0.067 0.000 0.645 125 A CB -0.536 18.491 19.000 0.045 0.000 0.813 125 A HN 0.818 8.699 8.150 -0.226 0.133 0.454 126 V N -2.230 117.605 119.914 -0.132 0.000 2.446 126 V HA -0.345 3.729 4.120 -0.077 0.000 0.244 126 V C 2.125 178.180 176.094 -0.065 0.000 1.039 126 V CA 2.724 64.971 62.300 -0.088 0.000 1.045 126 V CB -0.586 31.208 31.823 -0.047 0.000 0.681 126 V HN 0.044 7.896 8.190 -0.223 0.205 0.459 127 Q N 0.351 120.109 119.800 -0.069 0.000 2.020 127 Q HA -0.426 3.880 4.340 -0.057 0.000 0.202 127 Q C 2.778 178.742 176.000 -0.059 0.000 0.982 127 Q CA 3.445 59.211 55.803 -0.063 0.000 0.838 127 Q CB -0.379 28.316 28.738 -0.071 0.000 0.899 127 Q HN 0.617 8.626 8.270 -0.097 0.203 0.423 128 A N -1.793 120.991 122.820 -0.059 0.000 2.009 128 A HA -0.319 3.974 4.320 -0.044 0.000 0.222 128 A C 0.796 178.355 177.584 -0.042 0.000 1.175 128 A CA 2.720 54.728 52.037 -0.047 0.000 0.651 128 A CB -0.731 18.243 19.000 -0.043 0.000 0.815 128 A HN 0.877 8.860 8.150 -0.069 0.125 0.459 129 A N -2.099 120.694 122.820 -0.046 0.000 1.861 129 A HA -0.107 4.190 4.320 -0.038 0.000 0.212 129 A C 1.354 178.912 177.584 -0.043 0.000 1.199 129 A CA 1.446 53.457 52.037 -0.044 0.000 0.613 129 A CB 0.298 19.269 19.000 -0.049 0.000 0.846 129 A HN -0.467 7.508 8.150 -0.053 0.143 0.446 130 C N -2.392 116.878 119.300 -0.050 0.000 2.418 130 C HA -0.319 4.116 4.460 -0.042 0.000 0.280 130 C C 0.699 175.666 174.990 -0.038 0.000 1.223 130 C CA 2.238 61.229 59.018 -0.046 0.000 1.736 130 C CB 0.327 28.034 27.740 -0.054 0.000 2.056 130 C HN -0.178 7.968 8.230 -0.056 0.050 0.459 131 S N -0.576 115.099 115.700 -0.041 0.000 3.552 131 S HA -0.367 4.081 4.470 -0.037 0.000 0.351 131 S C -1.039 173.546 174.600 -0.024 0.000 0.819 131 S CA 0.726 58.906 58.200 -0.034 0.000 1.345 131 S CB -0.352 62.830 63.200 -0.030 0.000 1.425 131 S HN 0.121 8.294 8.310 -0.049 0.108 0.546 132 G N 6.118 114.906 108.800 -0.021 0.000 2.600 132 G HA2 0.423 4.380 3.960 -0.005 0.000 0.303 132 G HA3 0.423 4.385 3.960 0.003 0.000 0.303 132 G C -2.476 172.426 174.900 0.003 0.000 1.253 132 G CA -0.900 44.197 45.100 -0.005 0.000 0.974 132 G HN 0.078 8.351 8.290 -0.029 0.000 0.483 133 P HA 0.337 4.762 4.420 0.010 0.000 0.275 133 P C -0.924 176.394 177.300 0.030 0.000 1.266 133 P CA -0.641 62.468 63.100 0.015 0.000 0.793 133 P CB 1.307 33.015 31.700 0.013 0.000 1.074 134 S N -1.459 114.258 115.700 0.027 0.000 2.497 134 S HA -0.026 4.479 4.470 0.058 0.000 0.218 134 S C -0.029 174.591 174.600 0.033 0.000 1.023 134 S CA 0.093 58.316 58.200 0.039 0.000 0.913 134 S CB 0.360 63.578 63.200 0.030 0.000 0.800 134 S HN -0.285 8.036 8.310 0.019 0.000 0.505 135 S N 3.311 119.024 115.700 0.022 0.000 3.550 135 S HA -0.165 4.312 4.470 0.012 0.000 0.372 135 S C -0.169 174.439 174.600 0.013 0.000 0.966 135 S CA 0.026 58.235 58.200 0.015 0.000 1.229 135 S CB -0.814 62.396 63.200 0.015 0.000 0.917 135 S HN 0.116 8.437 8.310 0.019 0.000 0.496 136 G N 0.000 108.808 108.800 0.013 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 136 G CA 0.000 45.106 45.100 0.010 0.000 0.502 136 G HN 0.000 8.298 8.290 0.013 0.000 0.925