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 1rqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SITKDQIIEA VAAMSVMDVV ELISAMEEKF GVSAAAAVAV AAGPVEAAEE DATA SEQUENCE KTEFDVILKA AGANKVAVIK AVRGATGLGL KEAKDLVESA PAALKEGVSK DATA SEQUENCE DDAEALKKAL EEAGAEVEVK 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 S HA 0.000 4.472 4.470 0.004 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 I N 4.455 125.029 120.570 0.005 0.000 2.781 2 I HA 0.039 4.213 4.170 0.007 0.000 0.303 2 I C -0.440 175.680 176.117 0.006 0.000 1.161 2 I CA -0.542 60.762 61.300 0.007 0.000 1.341 2 I CB -1.312 36.693 38.000 0.009 0.000 1.585 2 I HN 0.045 8.258 8.210 0.006 0.000 0.567 3 T N 0.969 115.525 114.554 0.004 0.000 2.788 3 T HA 0.066 4.418 4.350 0.003 0.000 0.287 3 T C 0.280 174.981 174.700 0.002 0.000 1.007 3 T CA -0.950 61.152 62.100 0.003 0.000 1.005 3 T CB 1.644 70.513 68.868 0.002 0.000 1.012 3 T HN -0.672 7.508 8.240 0.004 0.062 0.530 4 K N -0.265 120.135 120.400 -0.000 0.000 2.076 4 K HA -0.249 4.070 4.320 -0.002 0.000 0.204 4 K C 1.989 178.587 176.600 -0.003 0.000 1.051 4 K CA 3.691 59.977 56.287 -0.003 0.000 0.949 4 K CB -0.153 32.344 32.500 -0.006 0.000 0.726 4 K HN 0.406 8.656 8.250 -0.001 0.000 0.443 5 D N -2.154 118.244 120.400 -0.003 0.000 2.123 5 D HA -0.309 4.328 4.640 -0.004 0.000 0.196 5 D C 2.026 178.325 176.300 -0.002 0.000 0.992 5 D CA 3.763 57.761 54.000 -0.003 0.000 0.833 5 D CB -0.214 40.585 40.800 -0.002 0.000 0.954 5 D HN 0.126 8.495 8.370 -0.002 0.000 0.455 6 Q N -2.085 117.715 119.800 -0.000 0.000 2.170 6 Q HA -0.207 4.133 4.340 0.001 0.000 0.203 6 Q C 2.243 178.243 176.000 0.001 0.000 0.976 6 Q CA 2.468 58.272 55.803 0.001 0.000 0.858 6 Q CB -0.724 28.015 28.738 0.002 0.000 0.907 6 Q HN -0.535 7.736 8.270 0.000 -0.001 0.433 7 I N -1.273 119.298 120.570 0.001 0.000 2.546 7 I HA -0.358 3.815 4.170 0.004 0.000 0.255 7 I C 1.330 177.446 176.117 -0.001 0.000 1.163 7 I CA 2.813 64.113 61.300 0.001 0.000 1.457 7 I CB -0.056 37.944 38.000 0.001 0.000 1.092 7 I HN -0.450 7.618 8.210 0.000 0.142 0.434 8 I N -0.137 120.432 120.570 -0.003 0.000 2.163 8 I HA -0.458 3.709 4.170 -0.005 0.000 0.240 8 I C 1.966 178.082 176.117 -0.002 0.000 1.081 8 I CA 2.555 63.853 61.300 -0.004 0.000 1.353 8 I CB -1.071 36.925 38.000 -0.005 0.000 1.054 8 I HN -0.220 7.828 8.210 -0.003 0.160 0.407 9 E N -0.278 119.921 120.200 -0.001 0.000 2.338 9 E HA -0.262 4.088 4.350 -0.001 0.000 0.197 9 E C 1.192 177.793 176.600 0.000 0.000 1.007 9 E CA 2.519 58.919 56.400 -0.001 0.000 0.849 9 E CB -0.714 28.986 29.700 -0.000 0.000 0.774 9 E HN -0.365 7.994 8.360 -0.001 0.000 0.506 10 A N -0.860 121.961 122.820 0.001 0.000 1.897 10 A HA -0.205 4.117 4.320 0.003 0.000 0.215 10 A C 2.242 179.827 177.584 0.003 0.000 1.181 10 A CA 2.739 54.778 52.037 0.003 0.000 0.620 10 A CB -0.018 18.985 19.000 0.004 0.000 0.821 10 A HN -0.458 7.588 8.150 0.001 0.104 0.443 11 V N -2.087 117.828 119.914 0.001 0.000 2.667 11 V HA -0.257 3.865 4.120 0.003 0.000 0.252 11 V C 0.478 176.572 176.094 0.001 0.000 1.065 11 V CA 2.449 64.749 62.300 0.001 0.000 1.083 11 V CB -0.541 31.281 31.823 -0.001 0.000 0.692 11 V HN -0.596 7.508 8.190 0.000 0.087 0.468 12 A N -4.247 118.573 122.820 -0.000 0.000 2.278 12 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 12 A C -0.279 177.305 177.584 0.000 0.000 1.213 12 A CA 0.415 52.452 52.037 -0.000 0.000 0.840 12 A CB -0.294 18.705 19.000 -0.001 0.000 0.866 12 A HN -0.645 7.383 8.150 -0.000 0.122 0.489 13 A N -1.632 121.189 122.820 0.001 0.000 2.108 13 A HA 0.103 4.424 4.320 0.001 0.000 0.206 13 A C -0.120 177.465 177.584 0.002 0.000 1.212 13 A CA 0.873 52.911 52.037 0.002 0.000 0.843 13 A CB 0.860 19.861 19.000 0.002 0.000 0.902 13 A HN -0.176 7.761 8.150 0.002 0.214 0.477 14 M N -1.323 118.279 119.600 0.003 0.000 2.513 14 M HA 0.234 4.716 4.480 0.003 0.000 0.291 14 M C -0.993 175.308 176.300 0.003 0.000 1.190 14 M CA -0.976 54.326 55.300 0.003 0.000 0.960 14 M CB 1.811 34.414 32.600 0.004 0.000 1.517 14 M HN -0.594 7.697 8.290 0.002 0.000 0.499 15 S N -1.071 114.631 115.700 0.003 0.000 2.603 15 S HA 0.050 4.521 4.470 0.002 0.000 0.268 15 S C 1.002 175.603 174.600 0.003 0.000 1.317 15 S CA -0.899 57.303 58.200 0.002 0.000 1.012 15 S CB 0.684 63.886 63.200 0.002 0.000 0.926 15 S HN -0.177 8.135 8.310 0.003 0.000 0.539 16 V N 2.224 122.139 119.914 0.002 0.000 2.324 16 V HA -0.479 3.642 4.120 0.002 0.000 0.250 16 V C 1.676 177.772 176.094 0.003 0.000 1.060 16 V CA 4.184 66.485 62.300 0.002 0.000 1.042 16 V CB -0.136 31.688 31.823 0.001 0.000 0.650 16 V HN 0.531 8.722 8.190 0.002 0.000 0.450 17 M N -2.331 117.271 119.600 0.003 0.000 2.082 17 M HA -0.451 4.031 4.480 0.004 0.000 0.258 17 M C 1.757 178.061 176.300 0.006 0.000 1.069 17 M CA 4.307 59.610 55.300 0.004 0.000 1.102 17 M CB -0.820 31.783 32.600 0.004 0.000 1.336 17 M HN -0.046 8.247 8.290 0.003 -0.002 0.404 18 D N -1.784 118.620 120.400 0.006 0.000 2.218 18 D HA -0.219 4.426 4.640 0.008 0.000 0.204 18 D C 2.144 178.449 176.300 0.008 0.000 0.976 18 D CA 3.371 57.375 54.000 0.007 0.000 0.853 18 D CB 0.188 40.992 40.800 0.006 0.000 0.939 18 D HN -0.310 7.973 8.370 0.005 0.090 0.481 19 V N 0.489 120.407 119.914 0.007 0.000 2.488 19 V HA -0.345 3.780 4.120 0.007 0.000 0.246 19 V C 1.483 177.582 176.094 0.008 0.000 1.046 19 V CA 3.648 65.951 62.300 0.006 0.000 1.053 19 V CB 0.079 31.904 31.823 0.003 0.000 0.679 19 V HN -0.364 7.676 8.190 0.005 0.153 0.458 20 V N 0.997 120.915 119.914 0.007 0.000 2.295 20 V HA -0.572 3.553 4.120 0.007 0.000 0.246 20 V C 2.083 178.184 176.094 0.012 0.000 1.049 20 V CA 4.699 67.004 62.300 0.008 0.000 1.024 20 V CB -1.013 30.813 31.823 0.006 0.000 0.648 20 V HN 0.271 8.371 8.190 0.006 0.094 0.447 21 E N -0.639 119.569 120.200 0.012 0.000 2.058 21 E HA -0.390 3.968 4.350 0.014 0.000 0.194 21 E C 2.556 179.169 176.600 0.021 0.000 0.997 21 E CA 3.276 59.684 56.400 0.015 0.000 0.801 21 E CB -0.169 29.538 29.700 0.013 0.000 0.746 21 E HN -0.098 8.268 8.360 0.010 0.000 0.450 22 L N 0.196 121.432 121.223 0.021 0.000 1.944 22 L HA -0.361 4.000 4.340 0.034 0.000 0.218 22 L C 1.870 178.761 176.870 0.035 0.000 1.075 22 L CA 3.263 58.121 54.840 0.029 0.000 0.767 22 L CB -0.511 41.561 42.059 0.023 0.000 0.890 22 L HN -0.388 7.852 8.230 0.016 0.000 0.434 23 I N -2.118 118.467 120.570 0.024 0.000 2.145 23 I HA -0.548 3.634 4.170 0.020 0.000 0.244 23 I C 2.648 178.785 176.117 0.034 0.000 1.075 23 I CA 2.797 64.110 61.300 0.022 0.000 1.332 23 I CB -1.765 36.240 38.000 0.009 0.000 1.033 23 I HN 0.046 8.266 8.210 0.017 0.000 0.410 24 S N -0.020 115.697 115.700 0.029 0.000 2.383 24 S HA -0.341 4.347 4.470 0.029 -0.201 0.229 24 S C 2.286 176.911 174.600 0.043 0.000 1.030 24 S CA 3.227 61.445 58.200 0.030 0.000 1.002 24 S CB -0.125 63.088 63.200 0.021 0.000 0.829 24 S HN 0.168 8.390 8.310 0.023 0.102 0.467 25 A N 1.628 124.476 122.820 0.047 0.000 1.835 25 A HA -0.309 4.035 4.320 0.040 0.000 0.215 25 A C 1.906 179.547 177.584 0.094 0.000 1.199 25 A CA 2.981 55.051 52.037 0.055 0.000 0.615 25 A CB -0.922 18.108 19.000 0.050 0.000 0.838 25 A HN 0.212 8.169 8.150 0.041 0.218 0.444 26 M N -1.202 118.484 119.600 0.143 0.000 2.106 26 M HA -0.565 4.151 4.480 0.393 0.000 0.259 26 M C 2.484 178.946 176.300 0.270 0.000 1.068 26 M CA 4.164 59.642 55.300 0.298 0.000 1.100 26 M CB -0.277 32.460 32.600 0.227 0.000 1.351 26 M HN -0.205 8.154 8.290 0.115 0.000 0.404 27 E N -1.500 118.782 120.200 0.136 0.000 2.114 27 E HA -0.444 3.965 4.350 0.099 0.000 0.199 27 E C 2.377 179.037 176.600 0.100 0.000 1.008 27 E CA 3.418 59.877 56.400 0.099 0.000 0.810 27 E CB -0.404 29.329 29.700 0.054 0.000 0.739 27 E HN 0.169 8.584 8.360 0.097 0.004 0.456 28 E N -1.704 118.543 120.200 0.078 0.000 2.051 28 E HA -0.241 4.135 4.350 0.043 0.000 0.189 28 E C 1.586 178.206 176.600 0.034 0.000 0.979 28 E CA 1.891 58.319 56.400 0.047 0.000 0.803 28 E CB 0.116 29.832 29.700 0.026 0.000 0.761 28 E HN -0.445 7.865 8.360 0.074 0.095 0.451 29 K N -1.639 118.778 120.400 0.028 0.000 1.977 29 K HA -0.277 3.982 4.320 -0.102 0.000 0.218 29 K C 2.595 179.117 176.600 -0.130 0.000 1.051 29 K CA 2.173 58.405 56.287 -0.091 0.000 0.953 29 K CB -0.111 32.292 32.500 -0.161 0.000 0.727 29 K HN -0.155 8.132 8.250 0.062 0.000 0.445 30 F N -4.166 115.784 119.950 0.000 0.000 2.771 30 F HA -0.163 4.364 4.527 0.000 0.000 0.299 30 F C 0.392 176.192 175.800 0.000 0.000 1.177 30 F CA 0.974 58.974 58.000 0.000 0.000 1.450 30 F CB 0.370 39.370 39.000 0.000 0.000 1.114 30 F HN -0.114 8.304 8.300 0.366 0.102 0.587 31 G N -0.775 108.110 108.800 0.141 0.000 2.372 31 G HA2 -0.339 3.777 3.960 0.065 0.000 0.297 31 G HA3 -0.339 3.656 3.960 0.059 0.000 0.297 31 G C 0.120 175.073 174.900 0.089 0.000 1.005 31 G CA 0.637 45.788 45.100 0.085 0.000 1.173 31 G HN -0.360 7.868 8.290 0.121 0.134 0.511 32 V N -0.756 119.216 119.914 0.096 0.000 2.446 32 V HA 0.191 4.342 4.120 0.051 0.000 0.257 32 V C -1.037 175.079 176.094 0.038 0.000 1.036 32 V CA -0.320 62.016 62.300 0.060 0.000 1.196 32 V CB -1.102 30.750 31.823 0.049 0.000 1.446 32 V HN -0.054 8.098 8.190 0.114 0.107 0.558 33 S N 1.539 117.259 115.700 0.034 0.000 2.541 33 S HA 0.180 4.661 4.470 0.018 0.000 0.271 33 S C 0.134 174.745 174.600 0.018 0.000 1.133 33 S CA -0.268 57.946 58.200 0.023 0.000 0.876 33 S CB 1.661 64.877 63.200 0.026 0.000 1.105 33 S HN -0.517 7.814 8.310 0.036 0.000 0.470 34 A N 6.367 129.195 122.820 0.013 0.000 3.258 34 A HA 0.197 4.524 4.320 0.011 0.000 0.275 34 A C -1.096 176.493 177.584 0.010 0.000 1.452 34 A CA -1.205 50.839 52.037 0.010 0.000 1.120 34 A CB -0.542 18.463 19.000 0.008 0.000 1.107 34 A HN 0.569 8.726 8.150 0.011 0.000 0.651 35 A N -0.429 122.398 122.820 0.011 0.000 2.504 35 A HA -0.235 4.090 4.320 0.010 0.000 0.280 35 A C -0.454 177.134 177.584 0.008 0.000 1.125 35 A CA 1.349 53.392 52.037 0.010 0.000 0.873 35 A CB -0.872 18.134 19.000 0.011 0.000 0.997 35 A HN -0.162 7.919 8.150 0.014 0.077 0.542 36 A N 3.614 126.438 122.820 0.007 0.000 1.544 36 A HA 0.033 4.356 4.320 0.005 0.000 0.206 36 A C -0.559 177.027 177.584 0.005 0.000 1.895 36 A CA 0.135 52.175 52.037 0.005 0.000 1.585 36 A CB 0.574 19.577 19.000 0.005 0.000 1.485 36 A HN 0.038 8.192 8.150 0.007 0.000 0.342 37 A N -1.484 121.338 122.820 0.005 0.000 2.439 37 A HA -0.176 4.146 4.320 0.004 0.000 0.686 37 A C -1.553 176.033 177.584 0.003 0.000 0.142 37 A CA 0.794 52.833 52.037 0.004 0.000 0.040 37 A CB 0.321 19.323 19.000 0.004 0.000 3.973 37 A HN -0.103 8.050 8.150 0.005 0.000 0.548 38 V N 0.646 120.562 119.914 0.003 0.000 2.950 38 V HA 0.092 4.214 4.120 0.002 0.000 0.295 38 V C -1.576 174.520 176.094 0.002 0.000 1.297 38 V CA 0.204 62.505 62.300 0.002 0.000 0.962 38 V CB 1.792 33.616 31.823 0.002 0.000 1.081 38 V HN -0.031 8.161 8.190 0.003 0.000 0.432 39 A N 6.414 129.235 122.820 0.002 0.000 1.544 39 A HA 0.265 4.586 4.320 0.001 0.000 0.206 39 A C -0.848 176.737 177.584 0.001 0.000 1.895 39 A CA 0.741 52.779 52.037 0.002 0.000 1.585 39 A CB -0.124 18.877 19.000 0.001 0.000 1.485 39 A HN 0.279 8.430 8.150 0.002 0.000 0.342 40 V N -1.474 118.441 119.914 0.002 0.000 3.585 40 V HA -0.089 4.032 4.120 0.002 0.000 0.489 40 V C -0.780 175.315 176.094 0.001 0.000 0.682 40 V CA 2.197 64.498 62.300 0.002 0.000 2.013 40 V CB -0.556 31.268 31.823 0.002 0.000 2.442 40 V HN 0.739 8.930 8.190 0.002 0.000 0.504 41 A N 3.419 126.240 122.820 0.001 0.000 2.573 41 A HA 0.891 5.212 4.320 0.001 0.000 0.312 41 A C -1.031 176.554 177.584 0.001 0.000 1.041 41 A CA 0.447 52.484 52.037 0.001 0.000 0.880 41 A CB 1.723 20.723 19.000 0.001 0.000 1.249 41 A HN 1.273 9.423 8.150 0.001 0.000 0.385 42 A N 0.993 123.813 122.820 0.001 0.000 2.456 42 A HA 0.947 5.267 4.320 0.000 0.000 0.294 42 A C -0.716 176.869 177.584 0.000 0.000 1.057 42 A CA -0.117 51.920 52.037 0.001 0.000 0.623 42 A CB 0.976 19.977 19.000 0.001 0.000 1.338 42 A HN 2.230 10.380 8.150 0.001 0.000 0.464 43 G N 1.164 109.964 108.800 0.000 0.000 2.167 43 G HA2 0.541 4.501 3.960 0.001 0.000 0.300 43 G HA3 0.541 4.501 3.960 -0.000 0.000 0.300 43 G C -2.415 172.485 174.900 -0.000 0.000 1.842 43 G CA -0.201 44.899 45.100 0.000 0.000 1.035 43 G HN 0.619 8.909 8.290 0.000 0.000 0.489 44 P HA 0.339 4.759 4.420 0.000 0.000 0.277 44 P C -1.747 175.553 177.300 -0.000 0.000 1.276 44 P CA -0.861 62.239 63.100 0.000 0.000 0.788 44 P CB 1.110 32.811 31.700 0.001 0.000 1.114 45 V N -2.400 117.514 119.914 -0.000 0.000 3.279 45 V HA 0.317 4.437 4.120 -0.000 0.000 0.281 45 V C -2.188 173.906 176.094 -0.000 0.000 1.601 45 V CA -0.248 62.051 62.300 -0.001 0.000 1.044 45 V CB 2.553 34.375 31.823 -0.002 0.000 1.205 45 V HN 0.314 8.504 8.190 -0.000 0.000 0.464 46 E N 2.759 122.959 120.200 -0.000 0.000 2.392 46 E HA 0.247 4.597 4.350 -0.001 0.000 0.281 46 E C -2.074 174.525 176.600 -0.000 0.000 1.088 46 E CA -0.501 55.899 56.400 -0.000 0.000 0.850 46 E CB 2.060 31.761 29.700 0.001 0.000 1.267 46 E HN 0.048 8.407 8.360 -0.001 0.000 0.438 47 A N 0.297 123.116 122.820 -0.000 0.000 2.454 47 A HA -0.083 4.236 4.320 -0.001 0.000 0.256 47 A C -0.120 177.465 177.584 0.001 0.000 1.132 47 A CA 0.739 52.776 52.037 -0.000 0.000 0.810 47 A CB 0.191 19.191 19.000 -0.000 0.000 1.083 47 A HN -0.012 8.138 8.150 -0.000 0.000 0.516 48 A N -1.752 121.069 122.820 0.002 0.000 2.546 48 A HA -0.103 4.219 4.320 0.004 0.000 0.295 48 A C -0.868 176.719 177.584 0.004 0.000 1.455 48 A CA 0.563 52.602 52.037 0.003 0.000 0.730 48 A CB -1.119 17.883 19.000 0.004 0.000 1.111 48 A HN 0.117 8.268 8.150 0.001 0.000 0.411 49 E N -1.184 119.018 120.200 0.003 0.000 2.318 49 E HA 0.008 4.361 4.350 0.004 0.000 0.265 49 E C -0.040 176.564 176.600 0.008 0.000 1.069 49 E CA -0.816 55.586 56.400 0.003 0.000 0.893 49 E CB 1.020 30.719 29.700 -0.002 0.000 1.076 49 E HN -0.078 8.283 8.360 0.001 0.000 0.414 50 E N 1.223 121.430 120.200 0.012 0.000 2.280 50 E HA 0.029 4.394 4.350 0.024 0.000 0.261 50 E C -0.713 175.902 176.600 0.025 0.000 1.088 50 E CA -0.085 56.329 56.400 0.023 0.000 0.915 50 E CB 1.020 30.736 29.700 0.028 0.000 1.141 50 E HN 0.221 8.587 8.360 0.010 0.000 0.433 51 K N 1.443 121.874 120.400 0.051 0.000 2.954 51 K HA 0.216 4.544 4.320 0.014 0.000 0.171 51 K C -0.928 175.776 176.600 0.174 0.000 1.079 51 K CA -0.055 56.272 56.287 0.067 0.000 0.908 51 K CB -0.137 32.401 32.500 0.064 0.000 1.142 51 K HN 0.195 8.483 8.250 0.063 0.000 0.613 52 T N -1.843 112.798 114.554 0.145 0.000 3.487 52 T HA 0.166 4.728 4.350 0.353 0.000 0.287 52 T C -1.120 173.707 174.700 0.211 0.000 1.004 52 T CA -0.125 62.105 62.100 0.216 0.000 0.977 52 T CB 0.467 69.405 68.868 0.117 0.000 1.180 52 T HN -0.254 8.034 8.240 0.081 0.000 0.490 53 E N 1.380 121.671 120.200 0.152 0.000 2.683 53 E HA 0.150 4.570 4.350 0.116 0.000 0.224 53 E C -1.718 174.866 176.600 -0.027 0.000 1.046 53 E CA -0.954 55.484 56.400 0.065 0.000 0.811 53 E CB 0.363 30.053 29.700 -0.016 0.000 1.296 53 E HN -0.259 8.136 8.360 0.058 0.000 0.421 54 F N 3.090 123.040 119.950 0.000 0.000 2.458 54 F HA 0.137 4.664 4.527 0.000 0.000 0.330 54 F C -1.147 174.653 175.800 0.000 0.000 1.082 54 F CA -0.666 57.334 58.000 0.000 0.000 0.995 54 F CB 2.818 41.818 39.000 0.000 0.000 1.170 54 F HN 0.713 9.176 8.300 0.447 0.104 0.478 55 D N 2.461 122.944 120.400 0.138 0.000 2.308 55 D HA 0.308 5.090 4.640 0.081 -0.093 0.242 55 D C -1.352 175.004 176.300 0.093 0.000 1.059 55 D CA -0.627 53.424 54.000 0.084 0.000 0.830 55 D CB 2.015 42.834 40.800 0.033 0.000 1.161 55 D HN 0.665 9.095 8.370 0.099 0.000 0.494 56 V N 4.475 124.432 119.914 0.071 0.000 2.328 56 V HA 0.423 4.746 4.120 0.064 -0.165 0.278 56 V C -0.946 175.170 176.094 0.036 0.000 1.021 56 V CA -0.609 61.725 62.300 0.055 0.000 0.838 56 V CB 0.864 32.714 31.823 0.045 0.000 0.999 56 V HN 0.200 8.325 8.190 0.062 0.103 0.447 57 I N 6.832 127.420 120.570 0.032 0.000 2.525 57 I HA 0.206 4.388 4.170 0.020 0.000 0.301 57 I C -2.028 174.100 176.117 0.018 0.000 0.992 57 I CA -1.301 60.012 61.300 0.022 0.000 1.162 57 I CB 3.502 41.514 38.000 0.019 0.000 1.332 57 I HN 1.006 9.132 8.210 0.036 0.106 0.458 58 L N 4.445 125.676 121.223 0.014 0.000 2.287 58 L HA 0.479 4.826 4.340 0.011 0.000 0.287 58 L C -1.362 175.514 176.870 0.009 0.000 1.022 58 L CA -0.971 53.875 54.840 0.011 0.000 0.814 58 L CB 1.751 43.815 42.059 0.009 0.000 1.217 58 L HN 0.812 8.937 8.230 0.013 0.113 0.420 59 K N 6.853 127.258 120.400 0.009 0.000 2.102 59 K HA 0.042 4.367 4.320 0.007 0.000 0.206 59 K C -0.171 176.432 176.600 0.006 0.000 1.031 59 K CA 1.934 58.226 56.287 0.007 0.000 0.962 59 K CB 1.097 33.602 32.500 0.008 0.000 0.811 59 K HN 0.014 8.269 8.250 0.009 0.000 0.453 60 A N -2.632 120.191 122.820 0.006 0.000 2.381 60 A HA 0.417 4.739 4.320 0.004 0.000 0.299 60 A C -1.316 176.271 177.584 0.004 0.000 1.049 60 A CA -1.545 50.495 52.037 0.004 0.000 0.715 60 A CB 2.018 21.020 19.000 0.004 0.000 1.222 60 A HN -0.526 7.628 8.150 0.006 0.000 0.428 61 A N 4.531 127.353 122.820 0.004 0.000 2.067 61 A HA -0.219 4.103 4.320 0.003 0.000 0.219 61 A C 0.868 178.453 177.584 0.002 0.000 1.158 61 A CA 1.549 53.587 52.037 0.003 0.000 0.661 61 A CB -0.533 18.469 19.000 0.003 0.000 0.801 61 A HN 0.669 8.821 8.150 0.003 0.000 0.452 62 G N -2.270 106.532 108.800 0.002 0.000 2.593 62 G HA2 -0.275 3.686 3.960 0.002 0.000 0.237 62 G HA3 -0.275 3.867 3.960 0.002 -0.181 0.237 62 G C -0.727 174.174 174.900 0.002 0.000 1.312 62 G CA -0.117 44.984 45.100 0.002 0.000 0.896 62 G HN -0.437 7.830 8.290 0.003 0.025 0.574 63 A N 0.207 123.028 122.820 0.001 0.000 2.734 63 A HA 0.155 4.476 4.320 0.001 0.000 0.279 63 A C -0.800 176.784 177.584 0.001 0.000 1.386 63 A CA -0.017 52.021 52.037 0.001 0.000 0.987 63 A CB -0.299 18.701 19.000 0.001 0.000 1.041 63 A HN 0.417 8.568 8.150 0.001 0.000 0.569 64 N N -0.951 117.749 118.700 0.001 0.000 2.639 64 N HA 0.062 4.802 4.740 0.000 0.000 0.265 64 N C -0.110 175.400 175.510 0.001 0.000 1.689 64 N CA 0.288 53.338 53.050 0.001 0.000 0.813 64 N CB 0.501 38.988 38.487 0.000 0.000 1.353 64 N HN -0.813 7.468 8.380 0.001 0.099 0.510 65 K N 1.755 122.155 120.400 0.001 0.000 2.209 65 K HA -0.274 4.047 4.320 0.002 0.000 0.204 65 K C 1.120 177.720 176.600 0.001 0.000 1.048 65 K CA 2.927 59.215 56.287 0.001 0.000 0.940 65 K CB -0.081 32.419 32.500 0.001 0.000 0.729 65 K HN 0.374 8.625 8.250 0.001 0.000 0.451 66 V N -0.128 119.786 119.914 0.001 0.000 2.223 66 V HA -0.402 3.718 4.120 0.001 0.000 0.244 66 V C 1.805 177.900 176.094 0.000 0.000 1.045 66 V CA 4.087 66.387 62.300 0.001 0.000 1.000 66 V CB -0.548 31.275 31.823 0.000 0.000 0.635 66 V HN -0.323 7.841 8.190 0.001 0.027 0.445 67 A N -0.767 122.053 122.820 0.000 0.000 1.908 67 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 67 A C 2.403 179.987 177.584 0.000 0.000 1.181 67 A CA 3.331 55.368 52.037 -0.000 0.000 0.627 67 A CB -0.825 18.175 19.000 -0.001 0.000 0.818 67 A HN -0.256 8.195 8.150 0.000 -0.301 0.445 68 V N -0.824 119.091 119.914 0.001 0.000 2.233 68 V HA -0.540 3.581 4.120 0.001 0.000 0.247 68 V C 2.077 178.172 176.094 0.002 0.000 1.050 68 V CA 4.713 67.014 62.300 0.001 0.000 1.010 68 V CB -0.522 31.302 31.823 0.002 0.000 0.637 68 V HN -0.254 7.934 8.190 0.001 0.002 0.444 69 I N -0.911 119.660 120.570 0.001 0.000 2.236 69 I HA -0.663 3.508 4.170 0.002 0.000 0.249 69 I C 1.794 177.912 176.117 0.001 0.000 1.102 69 I CA 4.562 65.863 61.300 0.002 0.000 1.365 69 I CB -0.629 37.372 38.000 0.001 0.000 1.051 69 I HN 0.258 8.359 8.210 0.001 0.110 0.420 70 K N -1.192 119.209 120.400 0.001 0.000 2.002 70 K HA -0.380 3.941 4.320 0.001 0.000 0.209 70 K C 2.390 178.990 176.600 0.000 0.000 1.048 70 K CA 3.557 59.844 56.287 0.000 0.000 0.930 70 K CB -0.285 32.215 32.500 -0.000 0.000 0.714 70 K HN -0.468 7.681 8.250 0.001 0.101 0.438 71 A N -0.462 122.358 122.820 0.000 0.000 1.908 71 A HA -0.261 4.059 4.320 -0.001 0.000 0.218 71 A C 2.211 179.796 177.584 0.001 0.000 1.181 71 A CA 2.998 55.035 52.037 0.000 0.000 0.627 71 A CB -0.896 18.104 19.000 0.000 0.000 0.818 71 A HN -0.041 8.043 8.150 0.000 0.066 0.445 72 V N -0.872 119.044 119.914 0.002 0.000 2.220 72 V HA -0.603 3.520 4.120 0.004 0.000 0.242 72 V C 2.591 178.687 176.094 0.003 0.000 1.041 72 V CA 4.111 66.413 62.300 0.003 0.000 0.990 72 V CB -0.178 31.647 31.823 0.003 0.000 0.634 72 V HN 0.401 8.408 8.190 0.002 0.184 0.452 73 R N -0.795 119.706 120.500 0.002 0.000 2.185 73 R HA -0.274 4.068 4.340 0.003 0.000 0.247 73 R C 2.490 178.791 176.300 0.002 0.000 1.159 73 R CA 2.586 58.688 56.100 0.002 0.000 0.988 73 R CB -1.307 28.994 30.300 0.002 0.000 0.871 73 R HN -0.137 8.135 8.270 0.002 0.000 0.458 74 G N -2.307 106.494 108.800 0.001 0.000 2.421 74 G HA2 -0.108 3.852 3.960 0.001 0.000 0.217 74 G HA3 -0.108 3.911 3.960 0.000 -0.059 0.217 74 G C -0.033 174.868 174.900 0.001 0.000 1.143 74 G CA 0.750 45.850 45.100 0.001 0.000 0.784 74 G HN 0.143 8.219 8.290 0.001 0.215 0.541 75 A N -0.085 122.736 122.820 0.002 0.000 2.081 75 A HA 0.162 4.483 4.320 0.002 0.000 0.214 75 A C 0.444 178.031 177.584 0.004 0.000 1.158 75 A CA 1.794 53.833 52.037 0.003 0.000 0.724 75 A CB 0.633 19.635 19.000 0.004 0.000 0.826 75 A HN 0.027 8.055 8.150 0.002 0.123 0.463 76 T N -4.841 109.716 114.554 0.004 0.000 3.397 76 T HA -0.026 4.327 4.350 0.006 0.000 0.233 76 T C 1.006 175.708 174.700 0.004 0.000 0.969 76 T CA 0.694 62.797 62.100 0.005 0.000 1.316 76 T CB 1.901 70.772 68.868 0.005 0.000 1.175 76 T HN -0.184 7.921 8.240 0.004 0.137 0.381 77 G N 1.318 110.120 108.800 0.003 0.000 2.155 77 G HA2 -0.191 3.871 3.960 0.002 0.000 0.130 77 G HA3 -0.191 3.771 3.960 0.003 0.000 0.130 77 G C -0.672 174.230 174.900 0.003 0.000 1.027 77 G CA -0.489 44.613 45.100 0.003 0.000 0.705 77 G HN 0.028 8.277 8.290 0.003 0.043 0.496 78 L N 0.486 121.710 121.223 0.003 0.000 2.452 78 L HA -0.036 4.306 4.340 0.003 0.000 0.267 78 L C 0.091 176.962 176.870 0.002 0.000 1.188 78 L CA -0.155 54.686 54.840 0.003 0.000 0.821 78 L CB 0.852 42.913 42.059 0.003 0.000 1.102 78 L HN -0.786 7.446 8.230 0.003 0.000 0.470 79 G N -0.857 107.944 108.800 0.002 0.000 2.474 79 G HA2 -0.139 3.822 3.960 0.002 0.000 0.233 79 G HA3 -0.139 3.822 3.960 0.002 0.000 0.233 79 G C 0.700 175.601 174.900 0.002 0.000 1.278 79 G CA -0.412 44.689 45.100 0.002 0.000 0.861 79 G HN -0.061 8.230 8.290 0.002 0.000 0.567 80 L N 3.705 124.929 121.223 0.001 0.000 2.034 80 L HA -0.425 3.915 4.340 0.001 0.000 0.217 80 L C 1.701 178.572 176.870 0.001 0.000 1.077 80 L CA 3.214 58.055 54.840 0.001 0.000 0.769 80 L CB 0.035 42.094 42.059 0.001 0.000 0.890 80 L HN 0.335 8.566 8.230 0.001 0.000 0.435 81 K N -1.427 118.974 120.400 0.001 0.000 1.978 81 K HA -0.341 3.980 4.320 0.001 0.000 0.214 81 K C 1.668 178.269 176.600 0.002 0.000 1.049 81 K CA 3.745 60.033 56.287 0.001 0.000 0.939 81 K CB -0.839 31.662 32.500 0.001 0.000 0.721 81 K HN 0.101 8.358 8.250 0.001 -0.006 0.441 82 E N -1.903 118.298 120.200 0.002 0.000 2.108 82 E HA -0.381 4.089 4.350 0.002 -0.119 0.203 82 E C 2.459 179.060 176.600 0.002 0.000 1.022 82 E CA 3.571 59.972 56.400 0.002 0.000 0.823 82 E CB -0.489 29.213 29.700 0.002 0.000 0.744 82 E HN 0.200 8.561 8.360 0.002 0.000 0.456 83 A N -1.161 121.660 122.820 0.002 0.000 1.877 83 A HA -0.294 4.028 4.320 0.003 0.000 0.216 83 A C 1.814 179.399 177.584 0.003 0.000 1.186 83 A CA 3.236 55.275 52.037 0.003 0.000 0.620 83 A CB -0.782 18.219 19.000 0.002 0.000 0.822 83 A HN 0.454 8.609 8.150 0.002 -0.004 0.443 84 K N -1.010 119.391 120.400 0.002 0.000 1.991 84 K HA -0.454 3.867 4.320 0.002 0.000 0.212 84 K C 1.931 178.533 176.600 0.002 0.000 1.049 84 K CA 3.757 60.045 56.287 0.002 0.000 0.932 84 K CB -0.191 32.310 32.500 0.002 0.000 0.717 84 K HN -0.029 8.140 8.250 0.002 0.083 0.441 85 D N 0.110 120.511 120.400 0.002 0.000 2.104 85 D HA -0.331 4.311 4.640 0.002 0.000 0.194 85 D C 2.553 178.854 176.300 0.003 0.000 0.994 85 D CA 3.314 57.315 54.000 0.002 0.000 0.830 85 D CB -0.267 40.534 40.800 0.002 0.000 0.959 85 D HN 0.005 8.376 8.370 0.002 0.000 0.452 86 L N 0.348 121.573 121.223 0.003 0.000 1.978 86 L HA -0.390 3.953 4.340 0.003 0.000 0.218 86 L C 2.900 179.772 176.870 0.004 0.000 1.075 86 L CA 3.108 57.950 54.840 0.003 0.000 0.767 86 L CB 0.025 42.086 42.059 0.004 0.000 0.890 86 L HN 0.121 8.244 8.230 0.003 0.108 0.434 87 V N -1.069 118.847 119.914 0.003 0.000 2.392 87 V HA -0.509 3.613 4.120 0.004 0.000 0.249 87 V C 2.193 178.288 176.094 0.003 0.000 1.059 87 V CA 4.351 66.653 62.300 0.003 0.000 1.051 87 V CB -0.417 31.408 31.823 0.003 0.000 0.658 87 V HN 0.004 8.196 8.190 0.003 0.000 0.455 88 E N -0.725 119.477 120.200 0.003 0.000 2.338 88 E HA -0.206 4.146 4.350 0.002 0.000 0.197 88 E C 0.603 177.204 176.600 0.002 0.000 1.007 88 E CA 2.230 58.632 56.400 0.002 0.000 0.849 88 E CB -0.198 29.503 29.700 0.002 0.000 0.774 88 E HN 0.158 8.427 8.360 0.003 0.092 0.506 89 S N -2.519 113.183 115.700 0.003 0.000 2.583 89 S HA 0.035 4.507 4.470 0.002 0.000 0.239 89 S C -0.156 174.446 174.600 0.003 0.000 0.966 89 S CA -0.915 57.287 58.200 0.003 0.000 0.973 89 S CB 0.172 63.373 63.200 0.003 0.000 0.794 89 S HN -0.471 7.640 8.310 0.003 0.200 0.463 90 A N 2.570 125.392 122.820 0.003 0.000 2.555 90 A HA -0.032 4.386 4.320 0.005 -0.095 0.233 90 A C -0.985 176.601 177.584 0.004 0.000 1.060 90 A CA -0.792 51.248 52.037 0.004 0.000 0.759 90 A CB -0.510 18.493 19.000 0.004 0.000 0.995 90 A HN -0.692 7.299 8.150 0.003 0.160 0.506 91 P HA 0.228 4.764 4.420 0.006 -0.112 0.274 91 P C -1.979 175.324 177.300 0.005 0.000 1.237 91 P CA -0.463 62.640 63.100 0.005 0.000 0.793 91 P CB 1.212 32.915 31.700 0.006 0.000 0.977 92 A N 0.370 123.194 122.820 0.007 0.000 2.427 92 A HA 0.366 4.690 4.320 0.006 0.000 0.298 92 A C -2.050 175.539 177.584 0.009 0.000 1.036 92 A CA -0.446 51.595 52.037 0.007 0.000 0.701 92 A CB 2.826 21.829 19.000 0.006 0.000 1.250 92 A HN 0.467 8.621 8.150 0.007 0.000 0.412 93 A N 2.798 125.623 122.820 0.009 0.000 2.454 93 A HA -0.093 4.235 4.320 0.014 0.000 0.260 93 A C -0.727 176.864 177.584 0.013 0.000 1.106 93 A CA 0.222 52.266 52.037 0.012 0.000 0.780 93 A CB -0.327 18.680 19.000 0.011 0.000 1.044 93 A HN 0.383 8.538 8.150 0.008 0.000 0.498 94 L N 3.769 125.001 121.223 0.015 0.000 2.084 94 L HA -0.075 4.272 4.340 0.012 0.000 0.202 94 L C 0.404 177.284 176.870 0.017 0.000 1.074 94 L CA 2.079 56.928 54.840 0.015 0.000 0.757 94 L CB 0.858 42.925 42.059 0.015 0.000 0.918 94 L HN 0.807 8.943 8.230 0.018 0.104 0.444 95 K N -3.910 116.504 120.400 0.023 0.000 2.512 95 K HA 0.298 4.631 4.320 0.021 0.000 0.263 95 K C -2.098 174.521 176.600 0.032 0.000 0.966 95 K CA -1.287 55.016 56.287 0.026 0.000 0.851 95 K CB 3.915 36.432 32.500 0.029 0.000 1.395 95 K HN -0.408 7.858 8.250 0.027 0.000 0.440 96 E N 0.302 120.521 120.200 0.030 0.000 2.260 96 E HA 0.078 4.549 4.350 0.035 -0.100 0.266 96 E C -0.495 176.125 176.600 0.033 0.000 0.887 96 E CA -0.562 55.855 56.400 0.029 0.000 0.777 96 E CB 2.402 32.111 29.700 0.017 0.000 1.205 96 E HN 0.196 8.573 8.360 0.027 0.000 0.414 97 G N 4.576 113.401 108.800 0.042 0.000 2.324 97 G HA2 -0.330 3.556 3.960 0.042 0.000 0.292 97 G HA3 -0.330 3.646 3.960 0.026 0.000 0.292 97 G C -0.542 174.397 174.900 0.065 0.000 1.079 97 G CA 1.061 46.187 45.100 0.044 0.000 1.026 97 G HN 0.172 8.787 8.290 0.045 -0.298 0.506 98 V N -6.332 113.640 119.914 0.097 0.000 2.994 98 V HA 0.503 4.661 4.120 0.063 0.000 0.318 98 V C -0.231 175.936 176.094 0.122 0.000 1.085 98 V CA -3.272 59.079 62.300 0.085 0.000 0.998 98 V CB 2.865 34.723 31.823 0.059 0.000 1.063 98 V HN -0.065 8.097 8.190 0.123 0.102 0.447 99 S N 0.763 116.506 115.700 0.071 0.000 2.558 99 S HA -0.172 4.509 4.470 0.102 -0.149 0.288 99 S C 1.098 175.681 174.600 -0.027 0.000 1.318 99 S CA 0.635 58.865 58.200 0.051 0.000 1.056 99 S CB 0.979 64.187 63.200 0.014 0.000 0.853 99 S HN 0.548 8.885 8.310 0.046 0.000 0.505 100 K N 5.125 125.441 120.400 -0.141 0.000 2.032 100 K HA -0.393 3.455 4.320 -0.787 0.000 0.209 100 K C 1.488 177.907 176.600 -0.302 0.000 1.048 100 K CA 3.974 59.940 56.287 -0.535 0.000 0.927 100 K CB -0.493 31.515 32.500 -0.820 0.000 0.712 100 K HN 0.726 8.948 8.250 -0.047 0.000 0.441 101 D N -2.898 117.398 120.400 -0.173 0.000 2.133 101 D HA -0.292 4.271 4.640 -0.128 0.000 0.195 101 D C 2.440 178.687 176.300 -0.089 0.000 0.997 101 D CA 3.915 57.846 54.000 -0.114 0.000 0.840 101 D CB -0.553 40.206 40.800 -0.068 0.000 0.947 101 D HN 0.338 8.628 8.370 -0.134 0.000 0.452 102 D N -0.049 120.311 120.400 -0.067 0.000 2.117 102 D HA -0.175 4.445 4.640 -0.034 0.000 0.198 102 D C 1.930 178.204 176.300 -0.044 0.000 0.982 102 D CA 2.805 56.781 54.000 -0.040 0.000 0.828 102 D CB -0.420 40.370 40.800 -0.016 0.000 0.967 102 D HN -0.751 7.498 8.370 -0.062 0.084 0.464 103 A N 0.266 123.048 122.820 -0.063 0.000 1.883 103 A HA -0.388 3.926 4.320 -0.010 0.000 0.217 103 A C 1.736 179.282 177.584 -0.064 0.000 1.186 103 A CA 3.605 55.612 52.037 -0.050 0.000 0.624 103 A CB -0.584 18.381 19.000 -0.058 0.000 0.822 103 A HN 0.274 8.296 8.150 -0.085 0.077 0.444 104 E N -1.793 118.341 120.200 -0.110 0.000 2.208 104 E HA -0.283 4.023 4.350 -0.073 0.000 0.193 104 E C 2.037 178.603 176.600 -0.056 0.000 0.988 104 E CA 2.400 58.746 56.400 -0.089 0.000 0.828 104 E CB -0.030 29.599 29.700 -0.119 0.000 0.763 104 E HN 0.351 8.617 8.360 -0.156 0.000 0.478 105 A N 0.466 123.255 122.820 -0.052 0.000 1.855 105 A HA -0.201 4.098 4.320 -0.034 0.000 0.215 105 A C 2.279 179.849 177.584 -0.024 0.000 1.191 105 A CA 3.075 55.090 52.037 -0.035 0.000 0.613 105 A CB -0.711 18.270 19.000 -0.032 0.000 0.829 105 A HN -0.190 7.780 8.150 -0.061 0.144 0.442 106 L N -1.627 119.584 121.223 -0.020 0.000 2.056 106 L HA -0.289 4.046 4.340 -0.010 0.000 0.207 106 L C 1.538 178.402 176.870 -0.010 0.000 1.078 106 L CA 2.670 57.503 54.840 -0.011 0.000 0.749 106 L CB -0.297 41.759 42.059 -0.005 0.000 0.901 106 L HN -0.254 7.962 8.230 -0.023 0.000 0.433 107 K N -0.581 119.811 120.400 -0.014 0.000 2.020 107 K HA -0.569 3.749 4.320 -0.003 0.000 0.212 107 K C 2.066 178.660 176.600 -0.011 0.000 1.050 107 K CA 4.035 60.316 56.287 -0.010 0.000 0.929 107 K CB -0.074 32.418 32.500 -0.014 0.000 0.714 107 K HN 0.105 8.343 8.250 -0.020 0.000 0.443 108 K N -2.948 117.443 120.400 -0.016 0.000 2.152 108 K HA -0.211 4.256 4.320 -0.012 -0.155 0.206 108 K C 2.261 178.855 176.600 -0.010 0.000 1.048 108 K CA 2.893 59.171 56.287 -0.014 0.000 0.933 108 K CB -0.573 31.916 32.500 -0.019 0.000 0.721 108 K HN 0.012 8.142 8.250 -0.023 0.107 0.447 109 A N 0.302 123.116 122.820 -0.010 0.000 1.902 109 A HA -0.200 4.115 4.320 -0.007 0.000 0.217 109 A C 2.350 179.932 177.584 -0.005 0.000 1.181 109 A CA 2.816 54.849 52.037 -0.007 0.000 0.623 109 A CB -0.813 18.183 19.000 -0.007 0.000 0.818 109 A HN -0.505 7.514 8.150 -0.012 0.124 0.443 110 L N -2.526 118.695 121.223 -0.004 0.000 2.046 110 L HA -0.435 3.904 4.340 -0.001 0.000 0.208 110 L C 2.530 179.399 176.870 -0.001 0.000 1.077 110 L CA 3.581 58.420 54.840 -0.001 0.000 0.747 110 L CB -0.982 41.078 42.059 0.001 0.000 0.896 110 L HN 0.269 8.409 8.230 -0.004 0.087 0.432 111 E N -0.527 119.672 120.200 -0.003 0.000 2.077 111 E HA -0.369 3.981 4.350 -0.001 0.000 0.193 111 E C 2.895 179.494 176.600 -0.003 0.000 0.989 111 E CA 2.868 59.267 56.400 -0.002 0.000 0.800 111 E CB -0.224 29.474 29.700 -0.004 0.000 0.746 111 E HN -0.098 8.187 8.360 -0.004 0.073 0.452 112 E N -1.816 118.382 120.200 -0.004 0.000 2.118 112 E HA -0.279 4.069 4.350 -0.004 0.000 0.195 112 E C 1.738 178.337 176.600 -0.003 0.000 0.992 112 E CA 2.541 58.939 56.400 -0.004 0.000 0.804 112 E CB -0.409 29.288 29.700 -0.005 0.000 0.741 112 E HN -0.077 8.176 8.360 -0.005 0.104 0.458 113 A N -3.279 119.540 122.820 -0.002 0.000 1.975 113 A HA 0.014 4.334 4.320 -0.001 0.000 0.215 113 A C 0.182 177.766 177.584 -0.001 0.000 1.170 113 A CA 0.408 52.444 52.037 -0.001 0.000 0.656 113 A CB 1.006 20.006 19.000 -0.001 0.000 0.821 113 A HN -0.538 7.491 8.150 -0.002 0.119 0.449 114 G N -2.570 106.230 108.800 -0.000 0.000 2.683 114 G HA2 -0.309 3.710 3.960 0.000 0.000 0.234 114 G HA3 -0.309 3.651 3.960 0.000 0.000 0.234 114 G C -2.169 172.732 174.900 0.001 0.000 1.135 114 G CA -0.324 44.776 45.100 0.000 0.000 0.975 114 G HN -0.041 8.036 8.290 -0.001 0.213 0.511 115 A N -0.617 122.203 122.820 0.001 0.000 2.430 115 A HA 0.752 5.073 4.320 0.002 0.000 0.300 115 A C -2.067 175.518 177.584 0.003 0.000 1.124 115 A CA -1.739 50.300 52.037 0.002 0.000 0.766 115 A CB 3.088 22.089 19.000 0.002 0.000 1.328 115 A HN -0.460 7.600 8.150 0.001 0.091 0.424 116 E N 0.292 120.494 120.200 0.004 0.000 2.115 116 E HA 0.281 4.635 4.350 0.006 0.000 0.282 116 E C -1.317 175.288 176.600 0.008 0.000 0.987 116 E CA -1.394 55.009 56.400 0.006 0.000 0.797 116 E CB 1.083 30.786 29.700 0.006 0.000 1.086 116 E HN 0.297 8.558 8.360 0.004 0.101 0.397 117 V N 4.806 124.725 119.914 0.009 0.000 2.994 117 V HA 0.387 4.514 4.120 0.012 0.000 0.318 117 V C -0.823 175.281 176.094 0.017 0.000 1.085 117 V CA -2.139 60.168 62.300 0.012 0.000 0.998 117 V CB 2.845 34.675 31.823 0.011 0.000 1.063 117 V HN 0.307 8.502 8.190 0.009 0.000 0.447 118 E N 2.262 122.475 120.200 0.022 0.000 2.246 118 E HA 0.295 4.661 4.350 0.026 0.000 0.266 118 E C -2.062 174.563 176.600 0.042 0.000 0.880 118 E CA -1.625 54.792 56.400 0.028 0.000 0.762 118 E CB 3.435 33.148 29.700 0.022 0.000 1.180 118 E HN 0.640 9.014 8.360 0.022 0.000 0.416 119 V N 5.176 125.123 119.914 0.055 0.000 2.409 119 V HA 0.650 4.999 4.120 0.101 -0.169 0.291 119 V C -0.375 175.772 176.094 0.087 0.000 1.020 119 V CA -1.395 60.961 62.300 0.093 0.000 0.848 119 V CB 0.786 32.678 31.823 0.114 0.000 0.990 119 V HN 0.428 8.647 8.190 0.048 0.000 0.430 120 K N 0.000 120.447 120.400 0.078 0.000 2.780 120 K HA 0.000 4.332 4.320 0.019 0.000 0.191 120 K CA 0.000 56.300 56.287 0.022 0.000 0.838 120 K CB 0.000 32.505 32.500 0.008 0.000 1.064 120 K HN 0.000 8.306 8.250 0.093 0.000 0.543