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 2kg2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSYIPGQPVT AVVQRVEIHK LRQGENLILG FSIGGGIDQD PSQNPFSEDK DATA SEQUENCE TDKGIYVTRV SEGGPAEIAG LQIGDKIMQV NGWDMTMVTH DQARKRLTKR DATA SEQUENCE SEEVVRLLVT RQSLQKAVQQ SMLS 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 3.993 3.960 0.055 0.000 0.244 1 G C 0.000 174.940 174.900 0.067 0.000 0.946 1 G CA 0.000 45.129 45.100 0.048 0.000 0.502 2 S N 3.795 119.526 115.700 0.052 0.000 2.494 2 S HA 0.098 4.613 4.470 0.075 0.000 0.312 2 S C -1.083 173.565 174.600 0.081 0.000 1.121 2 S CA -0.171 58.066 58.200 0.061 0.000 1.068 2 S CB -0.097 63.122 63.200 0.031 0.000 1.141 2 S HN 0.049 8.379 8.310 0.032 0.000 0.527 3 Y N 6.805 127.104 120.300 -0.003 0.000 2.359 3 Y HA -0.081 4.468 4.550 -0.002 0.000 0.334 3 Y C -0.891 175.008 175.900 -0.003 0.000 1.058 3 Y CA 0.337 58.435 58.100 -0.003 0.000 1.244 3 Y CB 0.834 39.292 38.460 -0.003 0.000 1.187 3 Y HN -0.149 8.267 8.280 0.225 0.000 0.510 4 I N 6.734 127.281 120.570 -0.040 0.000 2.628 4 I HA 0.129 4.352 4.170 0.089 0.000 0.255 4 I C -1.572 174.614 176.117 0.114 0.000 1.119 4 I CA -0.874 60.443 61.300 0.028 0.000 1.448 4 I CB -0.590 37.388 38.000 -0.037 0.000 1.133 4 I HN 0.188 8.198 8.210 -0.335 0.000 0.438 5 P HA 0.040 4.535 4.420 0.125 0.000 0.282 5 P C -1.066 176.453 177.300 0.365 0.000 1.286 5 P CA -0.510 62.729 63.100 0.232 0.000 0.777 5 P CB 0.515 32.330 31.700 0.191 0.000 1.184 6 G N -2.035 106.889 108.800 0.206 0.000 4.222 6 G HA2 0.102 4.090 3.960 0.048 0.000 0.301 6 G HA3 0.102 4.093 3.960 0.052 0.000 0.301 6 G C -1.361 173.555 174.900 0.027 0.000 1.171 6 G CA -0.342 44.807 45.100 0.082 0.000 0.937 6 G HN -0.023 8.367 8.290 0.167 0.000 0.557 7 Q N 0.451 120.281 119.800 0.051 0.000 2.274 7 Q HA 0.277 4.618 4.340 0.001 0.000 0.256 7 Q C -1.371 174.537 176.000 -0.154 0.000 0.927 7 Q CA -2.594 53.208 55.803 -0.002 0.000 0.939 7 Q CB 1.069 29.873 28.738 0.110 0.000 1.201 7 Q HN -0.467 7.866 8.270 0.207 0.061 0.426 8 P HA 0.029 4.333 4.420 -0.192 0.000 0.200 8 P C -1.085 176.160 177.300 -0.091 0.000 1.204 8 P CA 1.694 64.718 63.100 -0.127 0.000 0.886 8 P CB 0.281 31.934 31.700 -0.078 0.000 0.718 9 V N -7.603 112.282 119.914 -0.049 0.000 3.359 9 V HA 0.223 4.330 4.120 -0.022 0.000 0.204 9 V C 0.868 176.955 176.094 -0.012 0.000 1.410 9 V CA 1.177 63.461 62.300 -0.027 0.000 1.303 9 V CB -0.369 31.438 31.823 -0.026 0.000 1.198 9 V HN -0.749 7.416 8.190 -0.042 0.000 0.531 10 T N 1.087 115.634 114.554 -0.013 0.000 2.983 10 T HA -0.054 4.294 4.350 -0.003 0.000 0.250 10 T C -0.367 174.331 174.700 -0.003 0.000 1.037 10 T CA 0.602 62.698 62.100 -0.006 0.000 1.142 10 T CB 0.342 69.206 68.868 -0.007 0.000 0.876 10 T HN -0.324 7.905 8.240 -0.018 0.000 0.455 11 A N 1.883 124.700 122.820 -0.005 0.000 2.327 11 A HA 0.018 4.339 4.320 0.000 0.000 0.283 11 A C -0.877 176.709 177.584 0.004 0.000 1.127 11 A CA -0.783 51.254 52.037 -0.001 0.000 0.810 11 A CB 1.569 20.569 19.000 -0.001 0.000 1.066 11 A HN -0.486 7.659 8.150 -0.010 0.000 0.492 12 V N 2.012 121.931 119.914 0.007 0.000 2.448 12 V HA 0.233 4.369 4.120 0.027 0.000 0.295 12 V C -1.186 174.917 176.094 0.015 0.000 1.025 12 V CA -1.517 60.793 62.300 0.017 0.000 0.859 12 V CB 2.584 34.417 31.823 0.015 0.000 0.988 12 V HN 0.309 8.502 8.190 0.004 0.000 0.431 13 V N 7.700 127.630 119.914 0.028 0.000 2.432 13 V HA 0.426 4.739 4.120 0.010 -0.187 0.275 13 V C -0.868 175.237 176.094 0.019 0.000 1.043 13 V CA -2.104 60.210 62.300 0.023 0.000 0.925 13 V CB 0.622 32.466 31.823 0.034 0.000 0.985 13 V HN 0.403 8.619 8.190 0.043 0.000 0.466 14 Q N 7.674 127.476 119.800 0.002 0.000 2.423 14 Q HA 0.428 4.769 4.340 0.003 0.000 0.278 14 Q C -2.330 173.662 176.000 -0.014 0.000 1.097 14 Q CA -1.886 53.914 55.803 -0.006 0.000 0.809 14 Q CB 3.258 31.988 28.738 -0.014 0.000 1.391 14 Q HN 0.884 9.044 8.270 -0.004 0.108 0.428 15 R N 1.348 121.840 120.500 -0.013 0.000 2.500 15 R HA 0.587 5.052 4.340 -0.011 -0.131 0.277 15 R C -1.026 175.257 176.300 -0.030 0.000 1.026 15 R CA -0.807 55.285 56.100 -0.013 0.000 1.058 15 R CB 1.834 32.134 30.300 -0.001 0.000 1.078 15 R HN 0.297 8.560 8.270 -0.011 0.000 0.509 16 V N -0.637 119.257 119.914 -0.034 0.000 2.914 16 V HA 0.313 4.398 4.120 -0.057 0.000 0.314 16 V C -1.901 174.179 176.094 -0.023 0.000 1.084 16 V CA -1.719 60.549 62.300 -0.053 0.000 0.963 16 V CB 4.056 35.818 31.823 -0.102 0.000 1.025 16 V HN 0.733 8.782 8.190 -0.020 0.129 0.432 17 E N 3.490 123.669 120.200 -0.035 0.000 2.409 17 E HA 0.611 5.199 4.350 0.043 -0.212 0.259 17 E C -1.320 175.251 176.600 -0.049 0.000 0.932 17 E CA -1.457 54.943 56.400 -0.001 0.000 0.809 17 E CB 2.518 32.235 29.700 0.029 0.000 1.341 17 E HN 0.324 8.644 8.360 -0.067 0.000 0.405 18 I N 6.580 127.174 120.570 0.040 0.000 2.342 18 I HA 0.078 4.224 4.170 -0.042 0.000 0.291 18 I C -1.183 175.036 176.117 0.170 0.000 1.010 18 I CA -0.979 60.355 61.300 0.057 0.000 1.308 18 I CB 1.688 39.776 38.000 0.146 0.000 1.400 18 I HN -0.277 7.981 8.210 0.080 0.000 0.488 19 H N 6.347 125.438 119.070 0.034 0.000 2.472 19 H HA 0.265 4.833 4.556 0.019 0.000 0.335 19 H C -0.912 174.427 175.328 0.018 0.000 1.136 19 H CA -2.218 53.843 56.048 0.021 0.000 1.264 19 H CB 2.178 31.949 29.762 0.015 0.000 1.486 19 H HN 0.262 8.531 8.280 -0.018 0.000 0.517 20 K N 1.202 121.682 120.400 0.132 0.000 2.476 20 K HA -0.383 4.014 4.320 0.046 -0.049 0.273 20 K C -1.220 175.413 176.600 0.055 0.000 1.056 20 K CA 1.012 57.335 56.287 0.061 0.000 1.150 20 K CB -0.649 31.867 32.500 0.027 0.000 0.838 20 K HN 0.294 8.613 8.250 0.114 0.000 0.486 21 L N 5.003 126.246 121.223 0.033 0.000 2.325 21 L HA 0.281 4.639 4.340 0.030 0.000 0.281 21 L C -1.553 175.320 176.870 0.006 0.000 1.004 21 L CA -1.324 53.530 54.840 0.023 0.000 0.823 21 L CB 3.167 45.240 42.059 0.023 0.000 1.236 21 L HN -0.120 8.124 8.230 0.023 0.000 0.415 22 R N 6.211 126.715 120.500 0.006 0.000 2.205 22 R HA 0.430 4.946 4.340 -0.007 -0.180 0.342 22 R C -0.624 175.674 176.300 -0.002 0.000 1.058 22 R CA -1.887 54.212 56.100 -0.001 0.000 0.904 22 R CB -0.494 29.806 30.300 0.000 0.000 1.089 22 R HN 0.445 8.722 8.270 0.012 0.000 0.471 23 Q N 5.914 125.709 119.800 -0.008 0.000 2.400 23 Q HA 0.219 4.557 4.340 -0.002 0.000 0.255 23 Q C 0.252 176.247 176.000 -0.008 0.000 1.008 23 Q CA -1.363 54.436 55.803 -0.007 0.000 0.841 23 Q CB 0.697 29.429 28.738 -0.011 0.000 1.220 23 Q HN -0.072 8.191 8.270 -0.013 0.000 0.474 24 G N 6.648 115.445 108.800 -0.005 0.000 2.601 24 G HA2 -0.500 3.458 3.960 -0.003 0.000 0.306 24 G HA3 -0.500 3.457 3.960 -0.006 0.000 0.306 24 G C -0.202 174.694 174.900 -0.007 0.000 1.172 24 G CA 1.617 46.715 45.100 -0.005 0.000 0.966 24 G HN 0.529 8.817 8.290 -0.002 0.000 0.542 25 E N 4.478 124.673 120.200 -0.009 0.000 2.624 25 E HA 0.180 4.524 4.350 -0.009 0.000 0.210 25 E C -0.988 175.604 176.600 -0.014 0.000 0.997 25 E CA -1.191 55.203 56.400 -0.010 0.000 0.999 25 E CB 0.454 30.148 29.700 -0.009 0.000 1.040 25 E HN 0.054 8.408 8.360 -0.010 0.000 0.469 26 N N -0.184 118.506 118.700 -0.017 0.000 2.457 26 N HA 0.211 4.937 4.740 -0.024 0.000 0.290 26 N C -2.298 173.197 175.510 -0.025 0.000 1.232 26 N CA -0.754 52.282 53.050 -0.024 0.000 0.852 26 N CB 2.744 41.213 38.487 -0.029 0.000 1.313 26 N HN -0.043 8.153 8.380 -0.015 0.174 0.522 27 L N 0.531 121.735 121.223 -0.032 0.000 2.313 27 L HA 0.660 5.153 4.340 -0.023 -0.167 0.283 27 L C -1.275 175.565 176.870 -0.050 0.000 1.013 27 L CA -0.961 53.859 54.840 -0.032 0.000 0.816 27 L CB 1.809 43.850 42.059 -0.030 0.000 1.236 27 L HN 0.324 8.532 8.230 -0.036 0.000 0.419 28 I N 2.782 123.322 120.570 -0.050 0.000 3.074 28 I HA 0.254 4.359 4.170 -0.108 0.000 0.310 28 I C -1.163 174.911 176.117 -0.071 0.000 1.153 28 I CA -1.637 59.613 61.300 -0.084 0.000 0.993 28 I CB 3.491 41.438 38.000 -0.088 0.000 1.237 28 I HN 0.955 9.146 8.210 -0.032 0.000 0.443 29 L N 0.215 121.360 121.223 -0.130 0.000 2.591 29 L HA 0.156 4.505 4.340 0.016 0.000 0.228 29 L C 1.601 178.482 176.870 0.019 0.000 1.133 29 L CA -0.017 54.788 54.840 -0.058 0.000 0.880 29 L CB -0.222 41.775 42.059 -0.104 0.000 1.033 29 L HN 0.819 8.918 8.230 -0.219 0.000 0.450 30 G N -1.158 107.614 108.800 -0.047 0.000 2.579 30 G HA2 -0.418 3.548 3.960 0.009 0.000 0.222 30 G HA3 -0.418 3.600 3.960 0.097 0.000 0.222 30 G C -0.384 174.545 174.900 0.048 0.000 1.201 30 G CA 0.497 45.615 45.100 0.030 0.000 0.710 30 G HN 0.187 8.326 8.290 -0.105 0.088 0.516 31 F N 0.196 120.133 119.950 -0.021 0.000 2.380 31 F HA 0.250 4.738 4.527 -0.016 0.030 0.319 31 F C -2.029 173.757 175.800 -0.023 0.000 1.113 31 F CA -1.570 56.417 58.000 -0.022 0.000 1.056 31 F CB 1.362 40.343 39.000 -0.032 0.000 1.289 31 F HN -0.801 7.489 8.300 0.121 0.082 0.515 32 S N -1.587 114.177 115.700 0.106 0.000 2.638 32 S HA 0.434 4.823 4.470 -0.135 0.000 0.302 32 S C -1.261 173.427 174.600 0.147 0.000 1.096 32 S CA -1.914 56.299 58.200 0.023 0.000 0.953 32 S CB 2.906 66.138 63.200 0.053 0.000 1.107 32 S HN 0.818 9.158 8.310 0.250 0.120 0.503 33 I N -4.762 115.838 120.570 0.051 0.000 3.108 33 I HA 0.922 5.343 4.170 0.113 -0.183 0.312 33 I C -0.954 175.221 176.117 0.096 0.000 1.095 33 I CA -2.948 58.369 61.300 0.028 0.000 1.000 33 I CB 4.333 42.239 38.000 -0.157 0.000 1.229 33 I HN -0.105 8.100 8.210 -0.008 0.000 0.454 34 G N -2.181 106.654 108.800 0.058 0.000 2.784 34 G HA2 0.237 4.416 3.960 0.365 0.000 0.208 34 G HA3 0.237 4.503 3.960 0.509 0.000 0.208 34 G C -1.029 173.990 174.900 0.198 0.000 1.120 34 G CA -0.677 44.577 45.100 0.257 0.000 0.774 34 G HN 0.549 8.750 8.290 -0.147 0.000 0.528 35 G N -0.767 107.926 108.800 -0.178 0.000 2.406 35 G HA2 -0.200 3.805 3.960 0.074 0.000 0.680 35 G HA3 -0.200 3.893 3.960 0.220 0.000 0.680 35 G C -1.388 173.333 174.900 -0.299 0.000 1.338 35 G CA -0.713 44.380 45.100 -0.012 0.000 0.941 35 G HN -0.988 7.001 8.290 -0.502 0.000 0.633 36 G N -0.569 108.187 108.800 -0.073 0.000 3.345 36 G HA2 0.562 4.691 3.960 -0.062 0.000 0.202 36 G HA3 0.562 4.691 3.960 -0.010 -0.175 0.202 36 G C 0.797 175.732 174.900 0.058 0.000 1.740 36 G CA -0.098 44.986 45.100 -0.026 0.000 0.806 36 G HN 0.251 8.553 8.290 0.020 0.000 0.718 37 I N -1.635 118.968 120.570 0.056 0.000 2.830 37 I HA -0.172 4.040 4.170 0.071 0.000 0.263 37 I C -0.136 176.016 176.117 0.059 0.000 1.230 37 I CA 0.735 62.071 61.300 0.059 0.000 1.480 37 I CB -1.057 36.968 38.000 0.043 0.000 1.095 37 I HN -0.561 7.676 8.210 0.045 0.000 0.455 38 D N -1.505 118.933 120.400 0.063 0.000 2.363 38 D HA -0.098 4.570 4.640 0.047 0.000 0.220 38 D C -0.140 176.193 176.300 0.056 0.000 0.994 38 D CA 1.223 55.258 54.000 0.058 0.000 0.890 38 D CB 0.640 41.484 40.800 0.073 0.000 0.906 38 D HN 0.131 8.474 8.370 0.066 0.067 0.530 39 Q N -1.438 118.408 119.800 0.077 0.000 2.241 39 Q HA 0.229 4.607 4.340 0.064 0.000 0.262 39 Q C -1.793 174.261 176.000 0.090 0.000 1.014 39 Q CA -2.175 53.683 55.803 0.091 0.000 0.885 39 Q CB 2.623 31.451 28.738 0.151 0.000 1.311 39 Q HN -0.681 7.452 8.270 0.086 0.189 0.461 40 D N 0.251 120.698 120.400 0.079 0.000 2.427 40 D HA 0.358 5.034 4.640 0.060 0.000 0.226 40 D C -0.098 176.242 176.300 0.067 0.000 1.076 40 D CA -2.446 51.591 54.000 0.062 0.000 0.849 40 D CB 1.596 42.419 40.800 0.038 0.000 1.052 40 D HN 0.100 8.516 8.370 0.077 0.000 0.515 41 P HA -0.143 4.401 4.420 0.067 -0.084 0.223 41 P C 0.461 177.773 177.300 0.019 0.000 1.144 41 P CA 1.817 64.949 63.100 0.054 0.000 0.783 41 P CB 0.309 32.041 31.700 0.053 0.000 0.771 42 S N -3.305 112.406 115.700 0.018 0.000 2.561 42 S HA -0.076 4.393 4.470 -0.002 0.000 0.225 42 S C -0.145 174.453 174.600 -0.003 0.000 0.977 42 S CA 1.664 59.866 58.200 0.004 0.000 0.926 42 S CB -0.872 62.332 63.200 0.007 0.000 0.769 42 S HN 0.154 8.426 8.310 0.026 0.053 0.533 43 Q N -2.848 116.954 119.800 0.003 0.000 2.013 43 Q HA 0.242 4.570 4.340 -0.020 0.000 0.233 43 Q C -1.305 174.693 176.000 -0.004 0.000 0.834 43 Q CA -0.554 55.245 55.803 -0.006 0.000 1.040 43 Q CB 0.647 29.386 28.738 0.001 0.000 1.248 43 Q HN -0.198 7.895 8.270 0.017 0.187 0.425 44 N N 2.385 121.081 118.700 -0.007 0.000 2.417 44 N HA 0.415 5.176 4.740 0.036 0.000 0.300 44 N C -1.173 174.257 175.510 -0.133 0.000 1.102 44 N CA -2.031 51.020 53.050 0.002 0.000 0.886 44 N CB 1.681 40.228 38.487 0.100 0.000 1.203 44 N HN -0.894 7.390 8.380 -0.013 0.088 0.496 45 P HA -0.080 4.053 4.420 -0.478 0.000 0.216 45 P C -1.276 175.480 177.300 -0.906 0.000 1.153 45 P CA 1.952 64.698 63.100 -0.591 0.000 0.844 45 P CB 0.577 31.864 31.700 -0.689 0.000 0.787 46 F N -6.754 112.954 119.950 -0.404 0.000 2.746 46 F HA 0.256 4.594 4.527 -0.315 0.000 0.320 46 F C 0.198 175.592 175.800 -0.676 0.000 1.097 46 F CA 0.139 57.798 58.000 -0.568 0.000 1.195 46 F CB 0.672 39.273 39.000 -0.665 0.000 1.056 46 F HN -0.457 7.554 8.300 -0.482 0.000 0.562 47 S N -0.349 115.097 115.700 -0.423 0.000 2.540 47 S HA 0.067 4.456 4.470 -0.135 0.000 0.218 47 S C 0.493 175.056 174.600 -0.061 0.000 0.977 47 S CA -0.156 57.953 58.200 -0.152 0.000 0.918 47 S CB -0.636 62.632 63.200 0.114 0.000 0.806 47 S HN 0.164 8.092 8.310 -0.368 0.162 0.496 48 E N -0.471 119.667 120.200 -0.102 0.000 2.268 48 E HA -0.171 4.308 4.350 -0.043 -0.155 0.195 48 E C 0.846 177.419 176.600 -0.045 0.000 0.995 48 E CA 2.028 58.388 56.400 -0.068 0.000 0.836 48 E CB -0.554 29.089 29.700 -0.096 0.000 0.763 48 E HN -0.621 7.587 8.360 -0.166 0.052 0.491 49 D N -0.572 119.799 120.400 -0.047 0.000 2.075 49 D HA -0.187 4.442 4.640 -0.018 0.000 0.196 49 D C 0.241 176.539 176.300 -0.004 0.000 0.985 49 D CA 2.144 56.131 54.000 -0.021 0.000 0.834 49 D CB 0.411 41.203 40.800 -0.014 0.000 0.987 49 D HN -0.070 8.206 8.370 -0.076 0.048 0.452 50 K N -1.708 118.697 120.400 0.009 0.000 2.345 50 K HA 0.422 4.753 4.320 0.018 0.000 0.255 50 K C -0.045 176.580 176.600 0.041 0.000 0.934 50 K CA -1.774 54.529 56.287 0.027 0.000 0.801 50 K CB 1.748 34.272 32.500 0.041 0.000 1.137 50 K HN -0.087 8.164 8.250 0.002 0.000 0.424 51 T N 0.747 115.321 114.554 0.033 0.000 3.148 51 T HA -0.006 4.371 4.350 0.045 0.000 0.253 51 T C 0.958 175.685 174.700 0.044 0.000 1.134 51 T CA 1.543 63.665 62.100 0.037 0.000 1.051 51 T CB -0.206 68.675 68.868 0.023 0.000 0.959 51 T HN 0.711 8.965 8.240 0.023 0.000 0.525 52 D N -0.416 120.011 120.400 0.046 0.000 2.355 52 D HA -0.102 4.558 4.640 0.033 0.000 0.218 52 D C -0.298 176.039 176.300 0.061 0.000 1.004 52 D CA -0.376 53.650 54.000 0.043 0.000 0.880 52 D CB 0.089 40.909 40.800 0.033 0.000 0.911 52 D HN -0.124 8.176 8.370 0.044 0.096 0.528 53 K N -4.160 116.295 120.400 0.092 0.000 1.786 53 K HA -0.365 4.074 4.320 0.198 0.000 0.615 53 K C -0.820 175.867 176.600 0.143 0.000 1.705 53 K CA 0.913 57.285 56.287 0.141 0.000 1.113 53 K CB -0.269 32.299 32.500 0.113 0.000 1.859 53 K HN -0.809 7.342 8.250 0.084 0.149 0.668 54 G N -4.323 104.570 108.800 0.155 0.000 2.337 54 G HA2 -0.030 3.961 3.960 0.051 0.000 0.310 54 G HA3 -0.030 4.003 3.960 0.121 0.000 0.310 54 G C -1.110 173.800 174.900 0.016 0.000 1.534 54 G CA -0.681 44.478 45.100 0.098 0.000 0.982 54 G HN -0.053 8.341 8.290 0.175 0.000 0.672 55 I N 2.984 123.520 120.570 -0.057 0.000 2.471 55 I HA 0.087 4.066 4.170 -0.483 -0.098 0.286 55 I C -0.933 175.111 176.117 -0.122 0.000 1.079 55 I CA -0.806 60.365 61.300 -0.214 0.000 1.398 55 I CB -0.846 37.109 38.000 -0.075 0.000 1.403 55 I HN 0.422 8.633 8.210 0.002 0.000 0.530 56 Y N 2.742 123.084 120.300 0.069 0.000 2.576 56 Y HA 0.495 5.155 4.550 -0.019 -0.122 0.346 56 Y C -1.664 174.234 175.900 -0.003 0.000 1.018 56 Y CA -3.286 54.821 58.100 0.012 0.000 1.050 56 Y CB 2.212 40.685 38.460 0.021 0.000 1.280 56 Y HN -0.275 7.366 8.280 -1.065 0.000 0.474 57 V N 1.232 121.198 119.914 0.087 0.000 2.530 57 V HA 0.232 4.665 4.120 0.172 -0.209 0.282 57 V C 1.368 177.414 176.094 -0.081 0.000 1.048 57 V CA 0.386 62.708 62.300 0.036 0.000 0.997 57 V CB 0.216 31.982 31.823 -0.096 0.000 0.987 57 V HN -0.129 8.071 8.190 0.018 0.000 0.477 58 T N 6.749 121.356 114.554 0.089 0.000 2.990 58 T HA 0.141 4.523 4.350 0.053 0.000 0.249 58 T C -0.213 174.563 174.700 0.126 0.000 1.039 58 T CA 0.351 62.553 62.100 0.169 0.000 1.036 58 T CB 1.165 70.249 68.868 0.359 0.000 0.994 58 T HN 0.680 8.894 8.240 0.161 0.122 0.489 59 R N 0.823 121.386 120.500 0.105 0.000 2.594 59 R HA 0.358 4.742 4.340 0.073 0.000 0.265 59 R C -2.433 173.940 176.300 0.122 0.000 1.070 59 R CA -1.178 54.980 56.100 0.097 0.000 0.909 59 R CB 3.733 34.094 30.300 0.102 0.000 1.243 59 R HN -0.765 7.584 8.270 0.130 0.000 0.455 60 V N -1.448 118.523 119.914 0.095 0.000 3.369 60 V HA 0.278 4.552 4.120 0.256 0.000 0.301 60 V C -1.329 174.830 176.094 0.108 0.000 1.184 60 V CA -3.271 59.108 62.300 0.132 0.000 1.013 60 V CB 1.872 33.725 31.823 0.051 0.000 1.230 60 V HN 0.125 8.352 8.190 0.062 0.000 0.464 61 S N -1.754 114.011 115.700 0.109 0.000 2.537 61 S HA -0.127 4.489 4.470 0.062 -0.109 0.286 61 S C 1.516 176.143 174.600 0.044 0.000 1.299 61 S CA 0.406 58.648 58.200 0.070 0.000 1.067 61 S CB 0.402 63.644 63.200 0.070 0.000 0.864 61 S HN -0.095 8.296 8.310 0.135 0.000 0.494 62 E N 3.541 123.762 120.200 0.035 0.000 2.267 62 E HA -0.261 4.106 4.350 0.028 0.000 0.197 62 E C 0.180 176.793 176.600 0.020 0.000 0.998 62 E CA 1.519 57.935 56.400 0.027 0.000 0.830 62 E CB -0.240 29.474 29.700 0.023 0.000 0.751 62 E HN 0.491 8.872 8.360 0.035 0.000 0.491 63 G N -2.962 105.850 108.800 0.020 0.000 4.529 63 G HA2 0.008 3.974 3.960 0.010 0.000 0.230 63 G HA3 0.008 3.975 3.960 0.012 0.000 0.230 63 G C -2.179 172.729 174.900 0.014 0.000 3.287 63 G CA -0.179 44.929 45.100 0.014 0.000 0.646 63 G HN -0.150 8.106 8.290 0.024 0.048 0.205 64 G N -0.523 108.289 108.800 0.018 0.000 3.251 64 G HA2 0.427 4.397 3.960 0.017 0.000 0.248 64 G HA3 0.427 4.406 3.960 0.031 0.000 0.248 64 G C -2.319 172.589 174.900 0.014 0.000 1.320 64 G CA -1.608 43.504 45.100 0.021 0.000 0.982 64 G HN -0.775 7.528 8.290 0.022 0.000 0.575 65 P HA -0.203 4.182 4.420 -0.057 0.000 0.218 65 P C 1.040 178.335 177.300 -0.009 0.000 1.149 65 P CA 2.334 65.426 63.100 -0.013 0.000 0.817 65 P CB 0.090 31.798 31.700 0.015 0.000 0.785 66 A N -0.235 122.617 122.820 0.053 0.000 1.841 66 A HA -0.289 4.032 4.320 0.001 0.000 0.216 66 A C 2.200 179.764 177.584 -0.034 0.000 1.199 66 A CA 3.288 55.346 52.037 0.035 0.000 0.621 66 A CB -0.727 18.366 19.000 0.156 0.000 0.835 66 A HN 0.120 8.296 8.150 0.086 0.026 0.445 67 E N -1.816 118.376 120.200 -0.013 0.000 2.152 67 E HA -0.203 4.261 4.350 -0.046 -0.142 0.192 67 E C 2.587 179.165 176.600 -0.036 0.000 0.983 67 E CA 2.047 58.430 56.400 -0.029 0.000 0.818 67 E CB -0.213 29.480 29.700 -0.012 0.000 0.758 67 E HN -0.138 8.232 8.360 0.016 0.000 0.467 68 I N -0.723 119.825 120.570 -0.036 0.000 2.226 68 I HA -0.338 3.810 4.170 -0.037 0.000 0.245 68 I C 1.287 177.362 176.117 -0.070 0.000 1.100 68 I CA 1.839 63.110 61.300 -0.048 0.000 1.374 68 I CB -1.069 36.901 38.000 -0.050 0.000 1.057 68 I HN 0.202 8.382 8.210 -0.025 0.015 0.413 69 A N -1.957 120.810 122.820 -0.089 0.000 1.843 69 A HA -0.026 4.228 4.320 -0.110 0.000 0.213 69 A C 0.949 178.486 177.584 -0.078 0.000 1.202 69 A CA 1.531 53.506 52.037 -0.102 0.000 0.607 69 A CB 1.627 20.554 19.000 -0.123 0.000 0.847 69 A HN 0.126 8.117 8.150 -0.082 0.110 0.445 70 G N -3.145 105.605 108.800 -0.082 0.000 3.584 70 G HA2 -0.051 3.869 3.960 -0.066 0.000 0.223 70 G HA3 -0.051 3.868 3.960 -0.069 0.000 0.223 70 G C -1.589 173.247 174.900 -0.107 0.000 0.932 70 G CA -0.411 44.642 45.100 -0.078 0.000 1.111 70 G HN -0.305 7.931 8.290 -0.089 0.000 0.689 71 L N 0.203 121.342 121.223 -0.140 0.000 2.272 71 L HA 0.263 4.478 4.340 -0.208 0.000 0.289 71 L C -2.055 174.710 176.870 -0.176 0.000 1.032 71 L CA -0.700 54.010 54.840 -0.216 0.000 0.810 71 L CB 0.936 42.767 42.059 -0.381 0.000 1.205 71 L HN 0.118 8.175 8.230 -0.123 0.099 0.422 72 Q N 4.831 124.531 119.800 -0.167 0.000 2.348 72 Q HA 0.249 4.525 4.340 -0.107 0.000 0.271 72 Q C -0.474 175.419 176.000 -0.179 0.000 1.067 72 Q CA -2.671 53.051 55.803 -0.133 0.000 0.839 72 Q CB 3.446 32.126 28.738 -0.097 0.000 1.354 72 Q HN 0.097 8.261 8.270 -0.176 0.000 0.447 73 I N 0.851 121.317 120.570 -0.173 0.000 2.752 73 I HA -0.554 3.525 4.170 -0.310 -0.095 0.289 73 I C 0.218 176.043 176.117 -0.487 0.000 1.197 73 I CA 1.902 63.020 61.300 -0.304 0.000 1.432 73 I CB -0.869 37.012 38.000 -0.199 0.000 1.359 73 I HN 0.524 8.665 8.210 -0.116 0.000 0.571 74 G N 5.972 114.268 108.800 -0.839 0.000 2.279 74 G HA2 -0.303 2.788 3.960 -1.448 0.000 0.223 74 G HA3 -0.303 3.374 3.960 -0.471 0.000 0.223 74 G C -1.131 173.618 174.900 -0.250 0.000 1.015 74 G CA -0.237 44.395 45.100 -0.782 0.000 0.621 74 G HN 0.844 8.525 8.290 -0.815 0.119 0.506 75 D N 4.187 124.476 120.400 -0.185 0.000 2.383 75 D HA 0.027 4.638 4.640 -0.048 0.000 0.252 75 D C -0.527 175.757 176.300 -0.028 0.000 1.166 75 D CA 1.122 55.070 54.000 -0.087 0.000 0.879 75 D CB 0.340 41.078 40.800 -0.104 0.000 1.164 75 D HN -0.657 7.477 8.370 -0.237 0.094 0.462 76 K N 3.543 123.965 120.400 0.036 0.000 2.297 76 K HA 0.212 4.768 4.320 0.168 -0.135 0.286 76 K C -0.423 176.201 176.600 0.039 0.000 1.053 76 K CA 0.334 56.681 56.287 0.099 0.000 0.940 76 K CB 0.927 33.509 32.500 0.137 0.000 1.019 76 K HN -0.451 7.812 8.250 0.022 0.000 0.475 77 I N 5.187 125.779 120.570 0.038 0.000 2.325 77 I HA 0.035 4.337 4.170 -0.003 -0.133 0.291 77 I C -0.371 175.772 176.117 0.043 0.000 1.019 77 I CA 0.157 61.471 61.300 0.022 0.000 1.302 77 I CB 0.021 38.042 38.000 0.034 0.000 1.401 77 I HN 0.774 9.020 8.210 0.061 0.000 0.485 78 M N 5.196 124.814 119.600 0.030 0.000 2.367 78 M HA 0.233 4.770 4.480 0.012 -0.050 0.256 78 M C -0.756 175.549 176.300 0.008 0.000 1.091 78 M CA -0.998 54.311 55.300 0.014 0.000 1.049 78 M CB 1.050 33.653 32.600 0.006 0.000 1.406 78 M HN 0.360 8.663 8.290 0.021 0.000 0.498 79 Q N 0.204 120.030 119.800 0.043 0.000 2.263 79 Q HA 0.326 4.749 4.340 0.040 -0.059 0.262 79 Q C -3.101 172.981 176.000 0.137 0.000 0.984 79 Q CA -0.767 55.075 55.803 0.065 0.000 0.813 79 Q CB 3.603 32.364 28.738 0.038 0.000 1.299 79 Q HN -0.605 7.649 8.270 0.049 0.045 0.428 80 V N 7.336 127.406 119.914 0.261 0.000 2.524 80 V HA 0.141 4.372 4.120 0.185 0.000 0.297 80 V C -0.799 175.473 176.094 0.298 0.000 1.035 80 V CA -0.904 61.567 62.300 0.285 0.000 0.867 80 V CB 2.859 34.883 31.823 0.335 0.000 1.004 80 V HN 0.296 8.677 8.190 0.317 0.000 0.426 81 N N 8.170 126.972 118.700 0.171 0.000 2.721 81 N HA -0.422 4.377 4.740 0.098 0.000 0.249 81 N C -0.196 175.411 175.510 0.161 0.000 1.072 81 N CA 1.353 54.481 53.050 0.130 0.000 0.710 81 N CB -0.153 38.379 38.487 0.075 0.000 0.993 81 N HN 0.991 9.337 8.380 0.137 0.116 0.547 82 G N -4.831 104.064 108.800 0.158 0.000 2.198 82 G HA2 -0.295 3.722 3.960 0.095 0.000 0.260 82 G HA3 -0.295 3.730 3.960 0.108 0.000 0.260 82 G C -0.365 174.650 174.900 0.193 0.000 1.025 82 G CA 0.601 45.781 45.100 0.133 0.000 0.769 82 G HN 0.115 8.477 8.290 0.141 0.012 0.507 83 W N -0.542 120.765 121.300 0.013 0.000 2.975 83 W HA 0.123 4.788 4.660 0.009 0.000 0.316 83 W C -1.635 174.890 176.519 0.010 0.000 1.131 83 W CA -0.821 56.530 57.345 0.010 0.000 1.624 83 W CB 1.132 30.597 29.460 0.009 0.000 1.038 83 W HN -0.230 8.022 8.180 0.366 0.147 0.571 84 D N -1.419 118.828 120.400 -0.256 0.000 5.864 84 D HA -0.344 4.316 4.640 -0.152 -0.111 0.244 84 D C -0.843 175.045 176.300 -0.686 0.000 1.511 84 D CA 1.734 55.511 54.000 -0.372 0.000 1.451 84 D CB -0.748 39.870 40.800 -0.304 0.000 0.732 84 D HN -0.538 7.823 8.370 -0.015 0.000 0.394 85 M N 2.959 122.435 119.600 -0.207 0.000 2.428 85 M HA 0.031 4.531 4.480 0.034 0.000 0.239 85 M C -0.852 175.422 176.300 -0.045 0.000 1.121 85 M CA -1.149 54.164 55.300 0.021 0.000 1.019 85 M CB 0.735 33.498 32.600 0.271 0.000 1.485 85 M HN 0.320 8.528 8.290 -0.067 0.042 0.484 86 T N 1.261 115.748 114.554 -0.112 0.000 2.901 86 T HA -0.184 4.150 4.350 -0.027 0.000 0.301 86 T C 0.701 175.338 174.700 -0.105 0.000 1.012 86 T CA 1.642 63.696 62.100 -0.076 0.000 1.135 86 T CB 0.257 69.085 68.868 -0.067 0.000 0.936 86 T HN -0.630 7.450 8.240 -0.151 0.069 0.539 87 M N 5.506 125.077 119.600 -0.048 0.000 3.355 87 M HA -0.307 4.168 4.480 -0.008 0.000 0.169 87 M C -2.262 174.009 176.300 -0.048 0.000 1.360 87 M CA 1.068 56.344 55.300 -0.040 0.000 0.874 87 M CB -0.900 31.671 32.600 -0.049 0.000 1.274 87 M HN 0.477 8.756 8.290 -0.018 0.000 0.621 88 V N 2.093 122.008 119.914 0.002 0.000 3.087 88 V HA 0.428 4.573 4.120 0.043 0.000 0.306 88 V C -1.652 174.488 176.094 0.077 0.000 1.187 88 V CA -2.044 60.289 62.300 0.055 0.000 0.999 88 V CB 4.677 36.586 31.823 0.143 0.000 1.049 88 V HN -0.213 7.986 8.190 0.014 0.000 0.431 89 T N 2.645 117.258 114.554 0.098 0.000 2.860 89 T HA 0.106 4.507 4.350 0.085 0.000 0.299 89 T C 0.744 175.510 174.700 0.109 0.000 1.045 89 T CA -0.369 61.789 62.100 0.098 0.000 1.071 89 T CB 1.318 70.243 68.868 0.096 0.000 0.985 89 T HN 0.014 8.322 8.240 0.113 0.000 0.537 90 H N 2.845 121.921 119.070 0.011 0.000 2.353 90 H HA -0.435 4.107 4.556 -0.024 0.000 0.298 90 H C 1.379 176.710 175.328 0.004 0.000 1.103 90 H CA 5.305 61.349 56.048 -0.008 0.000 1.293 90 H CB 0.215 29.968 29.762 -0.016 0.000 1.372 90 H HN 0.512 8.904 8.280 0.187 0.000 0.501 91 D N -3.323 117.198 120.400 0.202 0.000 2.097 91 D HA -0.330 4.414 4.640 0.173 0.000 0.195 91 D C 2.432 178.763 176.300 0.053 0.000 0.989 91 D CA 3.735 57.813 54.000 0.131 0.000 0.827 91 D CB -0.154 40.703 40.800 0.095 0.000 0.966 91 D HN 0.253 8.728 8.370 0.198 0.014 0.456 92 Q N -1.334 118.510 119.800 0.074 0.000 2.172 92 Q HA -0.158 4.194 4.340 0.021 0.000 0.200 92 Q C 1.437 177.446 176.000 0.015 0.000 0.964 92 Q CA 2.060 57.907 55.803 0.074 0.000 0.855 92 Q CB -0.118 28.740 28.738 0.201 0.000 0.918 92 Q HN -0.703 7.628 8.270 0.101 0.000 0.444 93 A N -1.051 121.798 122.820 0.048 0.000 1.873 93 A HA -0.160 4.210 4.320 0.085 0.000 0.215 93 A C 1.545 179.046 177.584 -0.138 0.000 1.186 93 A CA 2.330 54.370 52.037 0.004 0.000 0.616 93 A CB 0.013 19.013 19.000 0.000 0.000 0.823 93 A HN -0.147 8.044 8.150 0.068 0.000 0.442 94 R N -1.896 118.504 120.500 -0.166 0.000 2.091 94 R HA -0.291 3.913 4.340 -0.227 0.000 0.238 94 R C 2.276 178.478 176.300 -0.163 0.000 1.136 94 R CA 2.479 58.472 56.100 -0.180 0.000 0.959 94 R CB -0.150 30.083 30.300 -0.111 0.000 0.856 94 R HN 0.171 8.353 8.270 -0.146 0.000 0.437 95 K N -2.312 117.999 120.400 -0.149 0.000 2.745 95 K HA -0.057 4.178 4.320 -0.141 0.000 0.223 95 K C -1.131 175.311 176.600 -0.265 0.000 1.057 95 K CA -0.759 55.431 56.287 -0.162 0.000 1.217 95 K CB -0.778 31.654 32.500 -0.114 0.000 0.993 95 K HN -0.516 7.548 8.250 -0.122 0.113 0.478 96 R N -2.905 117.410 120.500 -0.308 0.000 3.246 96 R HA -0.008 4.095 4.340 -0.396 0.000 0.144 96 R C -0.041 176.084 176.300 -0.291 0.000 0.772 96 R CA 1.328 57.175 56.100 -0.423 0.000 1.364 96 R CB 1.135 30.939 30.300 -0.826 0.000 1.665 96 R HN -0.542 7.428 8.270 -0.253 0.149 0.520 97 L N -7.394 113.687 121.223 -0.237 0.000 2.416 97 L HA 0.255 4.513 4.340 -0.137 0.000 0.216 97 L C 0.663 177.332 176.870 -0.335 0.000 1.098 97 L CA 1.316 56.032 54.840 -0.206 0.000 0.840 97 L CB -0.066 41.940 42.059 -0.089 0.000 0.981 97 L HN 0.147 8.237 8.230 -0.234 0.000 0.462 98 T N -0.777 113.600 114.554 -0.295 0.000 3.132 98 T HA 0.093 4.250 4.350 -0.321 0.000 0.274 98 T C -0.228 174.362 174.700 -0.183 0.000 1.011 98 T CA -1.129 60.804 62.100 -0.279 0.000 0.899 98 T CB 0.269 68.970 68.868 -0.280 0.000 1.089 98 T HN -0.414 7.672 8.240 -0.256 0.000 0.543 99 K N 0.500 120.798 120.400 -0.170 0.000 2.319 99 K HA -0.001 4.250 4.320 -0.115 0.000 0.265 99 K C -0.218 176.317 176.600 -0.109 0.000 1.000 99 K CA 0.454 56.662 56.287 -0.132 0.000 0.943 99 K CB 0.584 32.999 32.500 -0.142 0.000 0.950 99 K HN -0.787 7.292 8.250 -0.195 0.053 0.485 100 R N -1.850 118.599 120.500 -0.084 0.000 2.393 100 R HA 0.080 4.481 4.340 -0.068 -0.102 0.244 100 R C -0.068 176.199 176.300 -0.055 0.000 0.920 100 R CA 0.403 56.464 56.100 -0.065 0.000 1.076 100 R CB -0.045 30.223 30.300 -0.054 0.000 1.119 100 R HN 0.338 8.561 8.270 -0.080 0.000 0.524 101 S N -0.799 114.864 115.700 -0.061 0.000 2.395 101 S HA -0.105 4.340 4.470 -0.043 0.000 0.225 101 S C 0.290 174.862 174.600 -0.046 0.000 1.027 101 S CA 1.876 60.046 58.200 -0.051 0.000 0.965 101 S CB 0.130 63.296 63.200 -0.058 0.000 0.812 101 S HN -0.252 7.942 8.310 -0.075 0.071 0.482 102 E N 0.747 120.916 120.200 -0.053 0.000 2.277 102 E HA -0.022 4.308 4.350 -0.033 0.000 0.274 102 E C -0.122 176.463 176.600 -0.024 0.000 1.022 102 E CA -0.394 55.982 56.400 -0.039 0.000 0.853 102 E CB 1.319 30.990 29.700 -0.048 0.000 1.086 102 E HN -0.217 8.103 8.360 -0.067 0.000 0.397 103 E N 1.979 122.173 120.200 -0.010 0.000 2.121 103 E HA -0.098 4.255 4.350 0.003 0.000 0.194 103 E C -0.823 175.798 176.600 0.036 0.000 0.940 103 E CA 0.636 57.039 56.400 0.004 0.000 0.884 103 E CB 0.684 30.380 29.700 -0.007 0.000 0.874 103 E HN 0.110 8.462 8.360 -0.012 0.000 0.471 104 V N 1.030 120.965 119.914 0.035 0.000 2.495 104 V HA 0.685 5.127 4.120 0.126 -0.246 0.298 104 V C -0.941 175.196 176.094 0.071 0.000 1.031 104 V CA -2.274 60.075 62.300 0.082 0.000 0.871 104 V CB 1.704 33.569 31.823 0.070 0.000 0.988 104 V HN -0.516 7.680 8.190 0.010 0.000 0.432 105 V N 2.964 122.936 119.914 0.097 0.000 2.823 105 V HA 0.447 4.606 4.120 0.065 0.000 0.312 105 V C -1.524 174.624 176.094 0.090 0.000 1.072 105 V CA -2.524 59.825 62.300 0.082 0.000 0.937 105 V CB 3.431 35.304 31.823 0.083 0.000 1.013 105 V HN 0.318 8.585 8.190 0.129 0.000 0.430 106 R N 3.321 123.868 120.500 0.078 0.000 2.215 106 R HA 0.322 4.813 4.340 0.063 -0.113 0.336 106 R C -0.565 175.777 176.300 0.070 0.000 0.996 106 R CA -1.991 54.149 56.100 0.067 0.000 0.847 106 R CB -0.871 29.464 30.300 0.058 0.000 1.127 106 R HN 0.361 8.676 8.270 0.075 0.000 0.465 107 L N 3.421 124.675 121.223 0.052 0.000 2.313 107 L HA 0.851 5.403 4.340 0.079 -0.165 0.268 107 L C -1.225 175.655 176.870 0.018 0.000 1.010 107 L CA -1.595 53.273 54.840 0.046 0.000 0.814 107 L CB 3.048 45.117 42.059 0.018 0.000 1.304 107 L HN 0.964 9.112 8.230 0.038 0.105 0.441 108 L N 0.266 121.499 121.223 0.016 0.000 2.439 108 L HA 0.613 5.119 4.340 -0.008 -0.171 0.270 108 L C -1.911 174.954 176.870 -0.009 0.000 0.972 108 L CA -0.274 54.568 54.840 0.003 0.000 0.836 108 L CB 3.953 46.022 42.059 0.017 0.000 1.255 108 L HN 0.839 8.990 8.230 0.033 0.099 0.404 109 V N -1.132 118.765 119.914 -0.028 0.000 2.815 109 V HA 0.971 5.220 4.120 -0.020 -0.142 0.314 109 V C -1.189 174.895 176.094 -0.017 0.000 1.064 109 V CA -3.458 58.822 62.300 -0.033 0.000 0.952 109 V CB 3.933 35.711 31.823 -0.075 0.000 1.020 109 V HN 1.252 9.423 8.190 -0.031 0.000 0.439 110 T N 0.897 115.447 114.554 -0.007 0.000 2.749 110 T HA 0.400 4.900 4.350 0.000 -0.150 0.287 110 T C 0.069 174.765 174.700 -0.007 0.000 0.970 110 T CA -2.017 60.082 62.100 -0.000 0.000 0.980 110 T CB 1.223 70.097 68.868 0.009 0.000 0.924 110 T HN 0.774 9.013 8.240 -0.002 0.000 0.456 111 R N 6.211 126.705 120.500 -0.010 0.000 2.399 111 R HA 0.058 4.698 4.340 -0.025 -0.315 0.324 111 R C 0.748 177.045 176.300 -0.006 0.000 1.030 111 R CA 0.615 56.707 56.100 -0.014 0.000 0.984 111 R CB -0.263 30.029 30.300 -0.014 0.000 0.961 111 R HN 0.769 8.927 8.270 -0.006 0.109 0.433 112 Q N 4.140 123.936 119.800 -0.006 0.000 2.247 112 Q HA 0.213 4.556 4.340 0.006 0.000 0.211 112 Q C 1.061 177.066 176.000 0.008 0.000 0.861 112 Q CA -0.444 55.363 55.803 0.005 0.000 0.949 112 Q CB 0.341 29.087 28.738 0.013 0.000 1.115 112 Q HN 0.470 9.013 8.270 -0.016 -0.283 0.507 113 S N 1.940 117.639 115.700 -0.000 0.000 2.942 113 S HA -0.079 4.402 4.470 0.018 0.000 0.244 113 S C -0.593 174.010 174.600 0.006 0.000 1.011 113 S CA 0.454 58.656 58.200 0.004 0.000 1.102 113 S CB -1.002 62.191 63.200 -0.011 0.000 0.812 113 S HN -0.461 7.906 8.310 -0.010 -0.063 0.486 114 L N 1.382 122.608 121.223 0.006 0.000 2.642 114 L HA 0.108 4.450 4.340 0.003 0.000 0.229 114 L C -0.256 176.617 176.870 0.006 0.000 1.179 114 L CA 0.230 55.072 54.840 0.004 0.000 0.834 114 L CB 1.192 43.253 42.059 0.003 0.000 1.515 114 L HN -0.268 7.797 8.230 0.008 0.169 0.512 115 Q N -2.608 117.194 119.800 0.003 0.000 2.458 115 Q HA 0.173 4.515 4.340 0.003 0.000 0.282 115 Q C 1.229 177.229 176.000 0.001 0.000 1.106 115 Q CA -0.908 54.896 55.803 0.002 0.000 0.814 115 Q CB 2.144 30.883 28.738 0.002 0.000 1.425 115 Q HN 0.131 8.402 8.270 0.002 0.000 0.437 116 K N -2.719 117.680 120.400 -0.001 0.000 3.495 116 K HA -0.381 3.938 4.320 -0.002 0.000 0.288 116 K C -0.957 175.642 176.600 -0.002 0.000 0.908 116 K CA 2.002 58.288 56.287 -0.002 0.000 1.231 116 K CB -1.197 31.302 32.500 -0.002 0.000 1.399 116 K HN 0.497 8.747 8.250 -0.001 0.000 0.465 117 A N -1.388 121.431 122.820 -0.001 0.000 2.269 117 A HA 0.189 4.508 4.320 -0.002 0.000 0.327 117 A C -1.330 176.253 177.584 -0.001 0.000 1.112 117 A CA -0.982 51.054 52.037 -0.001 0.000 0.865 117 A CB 2.730 21.730 19.000 0.000 0.000 1.227 117 A HN -0.402 7.558 8.150 -0.000 0.190 0.498 118 V N -3.271 116.641 119.914 -0.002 0.000 4.139 118 V HA -0.408 3.707 4.120 -0.009 0.000 0.423 118 V C -1.046 175.041 176.094 -0.011 0.000 0.673 118 V CA 0.610 62.907 62.300 -0.006 0.000 1.778 118 V CB -0.913 30.911 31.823 0.002 0.000 2.178 118 V HN 0.413 8.602 8.190 -0.002 0.000 0.486 119 Q N 3.785 123.577 119.800 -0.014 0.000 2.333 119 Q HA -0.153 4.180 4.340 -0.012 0.000 0.299 119 Q C 0.633 176.620 176.000 -0.020 0.000 1.067 119 Q CA 0.502 56.295 55.803 -0.015 0.000 0.943 119 Q CB 0.509 29.238 28.738 -0.015 0.000 1.233 119 Q HN 0.198 8.461 8.270 -0.013 0.000 0.401 120 Q N -0.557 119.232 119.800 -0.018 0.000 2.197 120 Q HA -0.387 3.942 4.340 -0.018 0.000 0.211 120 Q C 1.084 177.068 176.000 -0.027 0.000 0.993 120 Q CA 2.102 57.894 55.803 -0.019 0.000 0.883 120 Q CB 0.007 28.737 28.738 -0.015 0.000 0.916 120 Q HN 0.181 8.443 8.270 -0.014 0.000 0.418 121 S N -2.467 113.216 115.700 -0.029 0.000 3.521 121 S HA -0.276 4.175 4.470 -0.032 0.000 0.328 121 S C -0.726 173.854 174.600 -0.032 0.000 1.165 121 S CA 0.207 58.385 58.200 -0.036 0.000 0.941 121 S CB -0.475 62.693 63.200 -0.053 0.000 0.951 121 S HN 0.087 8.357 8.310 -0.025 0.025 0.539 122 M N -7.909 111.676 119.600 -0.024 0.000 2.875 122 M HA -0.357 4.113 4.480 -0.017 0.000 0.178 122 M C -0.401 175.886 176.300 -0.021 0.000 0.644 122 M CA 1.586 56.874 55.300 -0.021 0.000 0.665 122 M CB -2.263 30.325 32.600 -0.019 0.000 2.406 122 M HN 0.036 8.279 8.290 -0.022 0.033 0.333 123 L N -3.007 118.201 121.223 -0.026 0.000 2.354 123 L HA -0.063 4.263 4.340 -0.023 0.000 0.212 123 L C 0.612 177.472 176.870 -0.018 0.000 1.091 123 L CA 0.972 55.797 54.840 -0.025 0.000 0.828 123 L CB 0.613 42.650 42.059 -0.036 0.000 0.973 123 L HN 0.049 8.062 8.230 -0.029 0.199 0.461 124 S N 0.000 115.690 115.700 -0.017 0.000 2.498 124 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 124 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 124 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 124 S HN 0.000 8.298 8.310 -0.020 0.000 0.517