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 1a63_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENARNK 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 M HA 0.000 4.349 4.480 -0.219 0.000 0.227 1 M C 0.000 175.724 176.300 -0.960 0.000 1.140 1 M CA 0.000 55.043 55.300 -0.428 0.000 0.988 1 M CB 0.000 32.396 32.600 -0.339 0.000 1.302 2 N N 2.185 120.159 118.700 -1.211 0.000 2.420 2 N HA 0.069 4.066 4.740 -1.501 -0.157 0.262 2 N C 1.317 176.535 175.510 -0.487 0.000 1.144 2 N CA -0.369 52.019 53.050 -1.105 0.000 0.952 2 N CB -0.011 38.066 38.487 -0.683 0.000 1.081 2 N HN -0.017 8.002 8.380 -0.854 -0.151 0.480 3 L N 6.634 127.641 121.223 -0.359 0.000 2.021 3 L HA -0.329 3.842 4.340 -0.282 0.000 0.215 3 L C 1.522 178.272 176.870 -0.200 0.000 1.074 3 L CA 3.424 58.111 54.840 -0.255 0.000 0.760 3 L CB -1.098 40.846 42.059 -0.192 0.000 0.889 3 L HN 0.806 8.823 8.230 -0.355 0.000 0.433 4 T N -1.262 113.199 114.554 -0.155 0.000 2.803 4 T HA -0.409 3.883 4.350 -0.098 0.000 0.269 4 T C 1.716 176.348 174.700 -0.115 0.000 1.052 4 T CA 4.431 66.467 62.100 -0.107 0.000 1.136 4 T CB -0.665 68.165 68.868 -0.064 0.000 0.864 4 T HN -0.378 7.904 8.240 -0.149 -0.132 0.467 5 E N 2.460 122.573 120.200 -0.146 0.000 2.047 5 E HA -0.269 4.027 4.350 -0.090 0.000 0.191 5 E C 2.030 178.550 176.600 -0.135 0.000 0.987 5 E CA 2.760 59.083 56.400 -0.128 0.000 0.799 5 E CB -0.769 28.837 29.700 -0.158 0.000 0.752 5 E HN -0.376 7.915 8.360 -0.189 -0.044 0.449 6 L N -0.007 121.111 121.223 -0.175 0.000 1.990 6 L HA -0.385 3.869 4.340 -0.144 0.000 0.213 6 L C 3.145 179.934 176.870 -0.135 0.000 1.072 6 L CA 2.972 57.714 54.840 -0.163 0.000 0.755 6 L CB -0.320 41.610 42.059 -0.214 0.000 0.889 6 L HN 0.068 8.094 8.230 -0.215 0.075 0.432 7 K N -2.387 117.929 120.400 -0.139 0.000 2.152 7 K HA -0.333 3.919 4.320 -0.113 0.000 0.206 7 K C 1.551 178.103 176.600 -0.080 0.000 1.048 7 K CA 2.184 58.406 56.287 -0.109 0.000 0.933 7 K CB -0.851 31.586 32.500 -0.104 0.000 0.721 7 K HN 0.020 8.176 8.250 -0.156 0.000 0.447 8 N N -2.755 115.899 118.700 -0.077 0.000 2.443 8 N HA -0.167 4.544 4.740 -0.048 0.000 0.184 8 N C 0.094 175.574 175.510 -0.050 0.000 1.037 8 N CA 1.617 54.633 53.050 -0.056 0.000 0.896 8 N CB 0.538 38.993 38.487 -0.053 0.000 0.959 8 N HN -0.422 7.786 8.380 -0.089 0.118 0.442 9 T N 2.682 117.201 114.554 -0.059 0.000 2.749 9 T HA 0.270 4.598 4.350 -0.038 0.000 0.295 9 T C -1.996 172.679 174.700 -0.043 0.000 0.936 9 T CA -1.864 60.208 62.100 -0.047 0.000 1.060 9 T CB 0.413 69.249 68.868 -0.053 0.000 0.904 9 T HN -0.419 7.579 8.240 -0.073 0.198 0.500 10 P HA -0.107 4.295 4.420 -0.030 0.000 0.268 10 P C 0.154 177.438 177.300 -0.027 0.000 1.208 10 P CA -0.860 62.224 63.100 -0.027 0.000 0.777 10 P CB 0.782 32.470 31.700 -0.019 0.000 0.875 11 V N 3.595 123.494 119.914 -0.025 0.000 2.277 11 V HA -0.494 3.609 4.120 -0.029 0.000 0.253 11 V C 1.672 177.757 176.094 -0.015 0.000 1.067 11 V CA 4.509 66.796 62.300 -0.022 0.000 1.047 11 V CB -0.003 31.810 31.823 -0.015 0.000 0.649 11 V HN 0.321 8.497 8.190 -0.025 0.000 0.447 12 S N -2.450 113.244 115.700 -0.011 0.000 2.370 12 S HA -0.308 4.160 4.470 -0.004 0.000 0.226 12 S C 2.395 176.991 174.600 -0.007 0.000 1.033 12 S CA 3.933 62.129 58.200 -0.007 0.000 1.011 12 S CB -0.955 62.241 63.200 -0.006 0.000 0.852 12 S HN 0.156 8.460 8.310 -0.012 -0.001 0.457 13 E N 1.731 121.925 120.200 -0.010 0.000 2.150 13 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 13 E C 2.591 179.186 176.600 -0.009 0.000 0.985 13 E CA 2.431 58.826 56.400 -0.009 0.000 0.814 13 E CB -0.578 29.114 29.700 -0.014 0.000 0.752 13 E HN -0.476 7.789 8.360 -0.013 0.087 0.466 14 L N -0.226 120.987 121.223 -0.016 0.000 2.056 14 L HA -0.332 3.998 4.340 -0.018 0.000 0.207 14 L C 2.015 178.884 176.870 -0.002 0.000 1.078 14 L CA 3.532 58.361 54.840 -0.017 0.000 0.749 14 L CB -0.223 41.816 42.059 -0.033 0.000 0.901 14 L HN 0.105 8.207 8.230 -0.020 0.116 0.433 15 I N -0.227 120.342 120.570 -0.001 0.000 2.252 15 I HA -0.528 3.648 4.170 0.010 0.000 0.245 15 I C 2.132 178.255 176.117 0.009 0.000 1.102 15 I CA 4.795 66.099 61.300 0.006 0.000 1.385 15 I CB -0.263 37.740 38.000 0.005 0.000 1.064 15 I HN 0.343 8.473 8.210 -0.005 0.077 0.414 16 T N 2.357 116.916 114.554 0.007 0.000 2.788 16 T HA -0.294 4.061 4.350 0.009 0.000 0.268 16 T C 1.834 176.545 174.700 0.018 0.000 1.044 16 T CA 4.259 66.365 62.100 0.010 0.000 1.139 16 T CB -0.482 68.390 68.868 0.007 0.000 0.867 16 T HN -0.033 8.209 8.240 0.004 0.000 0.454 17 L N 2.177 123.414 121.223 0.022 0.000 2.046 17 L HA 0.039 4.645 4.340 0.050 -0.236 0.208 17 L C 2.030 178.929 176.870 0.048 0.000 1.077 17 L CA 2.546 57.413 54.840 0.045 0.000 0.747 17 L CB -0.617 41.470 42.059 0.047 0.000 0.896 17 L HN -0.037 8.108 8.230 0.015 0.094 0.432 18 G N -2.298 106.524 108.800 0.036 0.000 2.418 18 G HA2 -0.403 3.913 3.960 0.037 0.000 0.217 18 G HA3 -0.403 3.574 3.960 0.028 0.000 0.217 18 G C 1.539 176.448 174.900 0.014 0.000 1.158 18 G CA 1.886 47.004 45.100 0.030 0.000 0.771 18 G HN 0.050 8.357 8.290 0.029 0.000 0.545 19 E N 2.109 122.316 120.200 0.013 0.000 2.097 19 E HA -0.436 4.001 4.350 0.005 -0.084 0.196 19 E C 2.888 179.490 176.600 0.002 0.000 1.000 19 E CA 3.655 60.059 56.400 0.007 0.000 0.804 19 E CB -0.258 29.447 29.700 0.008 0.000 0.740 19 E HN 0.105 8.474 8.360 0.015 0.000 0.454 20 N N -0.428 118.277 118.700 0.007 0.000 2.272 20 N HA -0.242 4.499 4.740 0.002 0.000 0.185 20 N C 1.244 176.740 175.510 -0.023 0.000 1.014 20 N CA 2.490 55.541 53.050 0.002 0.000 0.870 20 N CB -0.038 38.462 38.487 0.022 0.000 0.975 20 N HN -0.028 8.285 8.380 0.015 0.076 0.433 21 M N -3.884 115.696 119.600 -0.035 0.000 2.431 21 M HA 0.165 4.578 4.480 -0.111 0.000 0.237 21 M C 0.182 176.456 176.300 -0.044 0.000 1.130 21 M CA -0.881 54.371 55.300 -0.079 0.000 1.002 21 M CB -0.645 31.886 32.600 -0.114 0.000 1.524 21 M HN -0.308 7.805 8.290 -0.013 0.169 0.482 22 G N -3.042 105.744 108.800 -0.022 0.000 2.234 22 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.235 22 G HA3 -0.306 3.644 3.960 -0.016 0.000 0.235 22 G C -0.513 174.385 174.900 -0.003 0.000 0.997 22 G CA 0.088 45.181 45.100 -0.012 0.000 0.623 22 G HN 0.038 8.115 8.290 -0.017 0.202 0.514 23 L N 2.766 123.989 121.223 0.001 0.000 2.462 23 L HA -0.079 4.267 4.340 0.011 0.000 0.283 23 L C -0.844 176.032 176.870 0.011 0.000 1.166 23 L CA 0.576 55.422 54.840 0.011 0.000 0.964 23 L CB -1.137 40.934 42.059 0.020 0.000 1.294 23 L HN -0.280 7.817 8.230 -0.003 0.131 0.449 24 E N 1.182 121.387 120.200 0.008 0.000 2.254 24 E HA 0.137 4.582 4.350 0.008 -0.090 0.258 24 E C -0.131 176.475 176.600 0.009 0.000 1.033 24 E CA -1.452 54.952 56.400 0.008 0.000 0.893 24 E CB 1.895 31.598 29.700 0.005 0.000 1.204 24 E HN -0.499 7.866 8.360 0.008 0.000 0.425 25 N N -2.317 116.388 118.700 0.008 0.000 2.850 25 N HA -0.324 4.420 4.740 0.007 0.000 0.249 25 N C 0.730 176.246 175.510 0.011 0.000 1.060 25 N CA 1.037 54.092 53.050 0.008 0.000 0.825 25 N CB 0.059 38.551 38.487 0.008 0.000 1.132 25 N HN 0.576 8.961 8.380 0.007 0.000 0.564 26 L N -1.473 119.758 121.223 0.012 0.000 2.552 26 L HA -0.076 4.275 4.340 0.017 0.000 0.227 26 L C 1.048 177.925 176.870 0.011 0.000 1.146 26 L CA 1.899 56.748 54.840 0.014 0.000 0.858 26 L CB -0.265 41.803 42.059 0.016 0.000 0.969 26 L HN 0.225 8.416 8.230 0.011 0.045 0.451 27 A N 0.245 123.070 122.820 0.009 0.000 1.997 27 A HA -0.246 4.077 4.320 0.005 0.000 0.221 27 A C 0.741 178.330 177.584 0.008 0.000 1.172 27 A CA 2.594 54.635 52.037 0.007 0.000 0.645 27 A CB -0.790 18.213 19.000 0.005 0.000 0.813 27 A HN 0.020 8.120 8.150 0.008 0.055 0.454 28 R N -4.110 116.396 120.500 0.009 0.000 2.313 28 R HA -0.101 4.245 4.340 0.009 0.000 0.199 28 R C 0.500 176.808 176.300 0.014 0.000 0.958 28 R CA 0.466 56.572 56.100 0.010 0.000 1.047 28 R CB -0.139 30.167 30.300 0.010 0.000 0.955 28 R HN -0.669 7.584 8.270 0.010 0.023 0.481 29 M N 0.300 119.909 119.600 0.016 0.000 2.423 29 M HA -0.009 4.487 4.480 0.026 0.000 0.335 29 M C -0.760 175.552 176.300 0.020 0.000 1.177 29 M CA -0.164 55.150 55.300 0.023 0.000 1.038 29 M CB 2.110 34.726 32.600 0.027 0.000 1.641 29 M HN 0.185 8.256 8.290 0.014 0.227 0.455 30 R N 0.916 121.431 120.500 0.026 0.000 2.410 30 R HA 0.195 4.541 4.340 0.010 0.000 0.288 30 R C 1.524 177.830 176.300 0.010 0.000 1.051 30 R CA -1.013 55.098 56.100 0.018 0.000 1.021 30 R CB 1.536 31.852 30.300 0.027 0.000 1.032 30 R HN 0.506 9.160 8.270 0.035 -0.363 0.481 31 K N 5.106 125.500 120.400 -0.010 0.000 2.207 31 K HA -0.536 3.760 4.320 -0.040 0.000 0.208 31 K C 1.476 178.035 176.600 -0.067 0.000 1.046 31 K CA 3.562 59.825 56.287 -0.039 0.000 0.929 31 K CB -1.144 31.328 32.500 -0.046 0.000 0.720 31 K HN 0.743 8.987 8.250 -0.009 0.000 0.463 32 Q N -1.853 117.925 119.800 -0.036 0.000 1.993 32 Q HA -0.261 3.961 4.340 -0.197 0.000 0.202 32 Q C 2.356 178.376 176.000 0.034 0.000 0.984 32 Q CA 3.038 58.810 55.803 -0.051 0.000 0.837 32 Q CB -0.917 27.871 28.738 0.084 0.000 0.902 32 Q HN 0.346 8.578 8.270 -0.007 0.035 0.423 33 D N -0.365 120.139 120.400 0.173 0.000 2.144 33 D HA -0.222 4.729 4.640 0.517 0.000 0.200 33 D C 2.243 178.632 176.300 0.148 0.000 0.978 33 D CA 2.623 56.780 54.000 0.262 0.000 0.833 33 D CB -0.961 39.930 40.800 0.153 0.000 0.961 33 D HN -0.437 8.008 8.370 0.126 0.000 0.470 34 I N 0.442 121.044 120.570 0.054 0.000 2.226 34 I HA -0.454 3.744 4.170 0.048 0.000 0.245 34 I C 1.750 177.858 176.117 -0.014 0.000 1.100 34 I CA 4.424 65.739 61.300 0.025 0.000 1.374 34 I CB 0.011 38.011 38.000 0.001 0.000 1.057 34 I HN -0.170 8.063 8.210 0.038 0.000 0.413 35 I N 0.198 120.699 120.570 -0.115 0.000 2.179 35 I HA -0.648 3.428 4.170 -0.157 0.000 0.242 35 I C 1.805 177.801 176.117 -0.202 0.000 1.088 35 I CA 4.363 65.526 61.300 -0.228 0.000 1.357 35 I CB -0.254 37.486 38.000 -0.433 0.000 1.051 35 I HN -0.236 7.896 8.210 -0.131 0.000 0.409 36 F N -1.287 118.611 119.950 -0.088 0.000 2.120 36 F HA -0.499 3.899 4.527 -0.215 0.000 0.300 36 F C 1.777 177.600 175.800 0.038 0.000 1.095 36 F CA 3.631 61.589 58.000 -0.069 0.000 1.249 36 F CB -1.370 37.622 39.000 -0.013 0.000 0.995 36 F HN -0.361 7.775 8.300 -0.273 0.000 0.480 37 A N -0.126 122.822 122.820 0.213 0.000 1.845 37 A HA -0.337 4.082 4.320 0.165 0.000 0.215 37 A C 1.874 179.535 177.584 0.128 0.000 1.195 37 A CA 3.213 55.340 52.037 0.150 0.000 0.616 37 A CB -0.792 18.268 19.000 0.101 0.000 0.832 37 A HN 0.245 8.426 8.150 0.190 0.083 0.443 38 I N -2.874 117.750 120.570 0.090 0.000 2.399 38 I HA -0.547 3.883 4.170 0.147 -0.171 0.254 38 I C 2.119 178.328 176.117 0.154 0.000 1.146 38 I CA 3.632 65.004 61.300 0.121 0.000 1.412 38 I CB -0.922 37.122 38.000 0.074 0.000 1.076 38 I HN 0.090 8.334 8.210 0.057 0.000 0.432 39 L N 0.152 121.453 121.223 0.130 0.000 2.044 39 L HA -0.340 4.098 4.340 0.162 0.000 0.205 39 L C 2.001 179.031 176.870 0.266 0.000 1.075 39 L CA 3.579 58.540 54.840 0.202 0.000 0.747 39 L CB -0.817 41.374 42.059 0.220 0.000 0.903 39 L HN 0.248 8.402 8.230 0.098 0.135 0.435 40 K N -0.914 119.642 120.400 0.260 0.000 2.057 40 K HA -0.382 4.053 4.320 0.192 0.000 0.206 40 K C 2.513 179.190 176.600 0.129 0.000 1.050 40 K CA 3.828 60.230 56.287 0.192 0.000 0.935 40 K CB -0.043 32.560 32.500 0.172 0.000 0.715 40 K HN -0.287 8.054 8.250 0.270 0.071 0.439 41 Q N -1.613 118.253 119.800 0.111 0.000 2.096 41 Q HA -0.275 4.083 4.340 0.030 0.000 0.197 41 Q C 1.978 177.991 176.000 0.022 0.000 0.964 41 Q CA 3.435 59.264 55.803 0.043 0.000 0.838 41 Q CB -0.117 28.629 28.738 0.014 0.000 0.906 41 Q HN 0.293 8.640 8.270 0.128 0.000 0.444 42 H N 1.349 120.454 119.070 0.058 0.000 2.423 42 H HA -0.143 4.440 4.556 0.045 0.000 0.297 42 H C 1.774 177.142 175.328 0.067 0.000 1.075 42 H CA 4.147 60.227 56.048 0.054 0.000 1.342 42 H CB 0.664 30.454 29.762 0.045 0.000 1.395 42 H HN -0.024 8.286 8.280 0.232 0.109 0.530 43 A N -0.016 122.925 122.820 0.200 0.000 1.855 43 A HA -0.143 4.442 4.320 0.157 -0.171 0.215 43 A C 2.797 180.441 177.584 0.099 0.000 1.191 43 A CA 2.870 54.998 52.037 0.151 0.000 0.613 43 A CB -0.541 18.553 19.000 0.158 0.000 0.829 43 A HN 0.195 8.465 8.150 0.213 0.008 0.442 44 K N 0.203 120.650 120.400 0.077 0.000 2.059 44 K HA -0.334 4.011 4.320 0.042 0.000 0.212 44 K C 2.289 178.908 176.600 0.032 0.000 1.050 44 K CA 2.706 59.020 56.287 0.044 0.000 0.927 44 K CB -0.062 32.457 32.500 0.032 0.000 0.714 44 K HN -0.026 8.166 8.250 0.090 0.112 0.447 45 S N -3.466 112.246 115.700 0.019 0.000 2.547 45 S HA -0.146 4.321 4.470 -0.005 0.000 0.235 45 S C 0.625 175.250 174.600 0.041 0.000 0.980 45 S CA 1.165 59.367 58.200 0.003 0.000 0.941 45 S CB 0.552 63.715 63.200 -0.063 0.000 0.763 45 S HN -0.251 7.964 8.310 0.016 0.105 0.532 46 G N -0.395 108.445 108.800 0.067 0.000 2.157 46 G HA2 -0.369 3.663 3.960 0.071 0.000 0.239 46 G HA3 -0.369 3.626 3.960 0.059 0.000 0.239 46 G C -0.382 174.582 174.900 0.107 0.000 0.982 46 G CA 0.029 45.174 45.100 0.075 0.000 0.650 46 G HN 0.181 8.330 8.290 0.071 0.184 0.527 47 E N 0.845 121.140 120.200 0.158 0.000 2.374 47 E HA 0.117 4.558 4.350 0.151 0.000 0.260 47 E C -0.918 175.781 176.600 0.164 0.000 1.101 47 E CA -0.710 55.802 56.400 0.187 0.000 0.907 47 E CB 0.920 30.825 29.700 0.342 0.000 1.014 47 E HN 0.089 8.424 8.360 0.173 0.128 0.427 48 D N 0.362 120.858 120.400 0.160 0.000 2.283 48 D HA 0.149 4.891 4.640 0.170 0.000 0.248 48 D C -0.660 175.795 176.300 0.258 0.000 1.072 48 D CA 0.150 54.267 54.000 0.195 0.000 0.929 48 D CB 1.738 42.642 40.800 0.173 0.000 1.182 48 D HN 0.188 8.647 8.370 0.149 0.000 0.433 49 I N -4.092 116.648 120.570 0.282 0.000 2.569 49 I HA 0.767 4.991 4.170 -0.011 -0.061 0.290 49 I C -2.519 173.756 176.117 0.263 0.000 1.088 49 I CA -1.753 59.641 61.300 0.157 0.000 1.047 49 I CB 3.134 41.201 38.000 0.111 0.000 1.237 49 I HN -0.107 8.263 8.210 0.267 0.000 0.421 50 F N 1.298 121.271 119.950 0.038 0.000 2.664 50 F HA 0.937 5.510 4.527 0.076 0.000 0.317 50 F C -1.782 174.040 175.800 0.038 0.000 1.108 50 F CA -2.621 55.407 58.000 0.047 0.000 0.957 50 F CB 2.178 41.194 39.000 0.027 0.000 1.365 50 F HN 0.740 8.221 8.300 -1.085 0.168 0.475 51 G N -2.265 106.652 108.800 0.194 0.000 2.685 51 G HA2 0.655 4.610 3.960 -0.009 0.000 0.298 51 G HA3 0.655 4.675 3.960 0.101 0.000 0.298 51 G C -2.849 172.135 174.900 0.140 0.000 1.277 51 G CA -1.795 43.361 45.100 0.094 0.000 0.986 51 G HN 0.333 8.788 8.290 0.275 0.000 0.487 52 D N -3.608 116.845 120.400 0.088 0.000 2.742 52 D HA 0.528 5.354 4.640 0.090 -0.131 0.262 52 D C -1.469 174.864 176.300 0.054 0.000 1.240 52 D CA -0.942 53.110 54.000 0.086 0.000 0.752 52 D CB 3.258 44.125 40.800 0.111 0.000 1.290 52 D HN 0.059 8.462 8.370 0.056 0.000 0.420 53 G N -2.946 105.882 108.800 0.046 0.000 2.366 53 G HA2 -0.049 3.926 3.960 0.024 0.000 0.190 53 G HA3 -0.049 4.147 3.960 0.026 -0.221 0.190 53 G C -2.702 172.212 174.900 0.024 0.000 1.299 53 G CA 0.306 45.423 45.100 0.029 0.000 1.056 53 G HN 0.227 8.548 8.290 0.051 0.000 0.468 54 V N 1.214 121.136 119.914 0.014 0.000 2.483 54 V HA 0.858 5.240 4.120 0.011 -0.255 0.297 54 V C 0.190 176.285 176.094 0.002 0.000 1.027 54 V CA -1.827 60.476 62.300 0.006 0.000 0.855 54 V CB 1.682 33.501 31.823 -0.006 0.000 0.995 54 V HN -0.006 8.191 8.190 0.011 0.000 0.424 55 L N 7.331 128.554 121.223 0.000 0.000 2.479 55 L HA -0.039 4.419 4.340 -0.000 -0.119 0.270 55 L C -0.474 176.377 176.870 -0.031 0.000 1.236 55 L CA 0.830 55.663 54.840 -0.013 0.000 0.823 55 L CB 1.090 43.136 42.059 -0.021 0.000 1.098 55 L HN 0.487 8.721 8.230 0.006 0.000 0.500 56 E N -0.332 119.839 120.200 -0.048 0.000 2.265 56 E HA 0.614 4.925 4.350 -0.064 0.000 0.262 56 E C -0.722 175.804 176.600 -0.124 0.000 0.889 56 E CA -2.440 53.919 56.400 -0.067 0.000 0.789 56 E CB 2.160 31.834 29.700 -0.043 0.000 1.221 56 E HN -0.002 8.327 8.360 -0.052 0.000 0.414 57 I N 2.318 122.814 120.570 -0.123 0.000 2.834 57 I HA -0.026 4.000 4.170 -0.240 0.000 0.305 57 I C -0.111 175.889 176.117 -0.195 0.000 1.008 57 I CA -1.244 59.951 61.300 -0.174 0.000 1.273 57 I CB 0.709 38.645 38.000 -0.107 0.000 1.432 57 I HN 0.544 8.700 8.210 -0.090 0.000 0.557 58 L N 1.075 122.142 121.223 -0.261 0.000 2.386 58 L HA 0.374 4.655 4.340 -0.099 0.000 0.271 58 L C 1.182 178.035 176.870 -0.029 0.000 0.993 58 L CA -1.489 53.245 54.840 -0.176 0.000 0.819 58 L CB 3.675 45.484 42.059 -0.417 0.000 1.294 58 L HN 0.291 8.345 8.230 -0.294 0.000 0.414 59 Q N 3.765 123.581 119.800 0.028 0.000 2.242 59 Q HA -0.481 3.879 4.340 0.033 0.000 0.211 59 Q C -0.360 175.697 176.000 0.095 0.000 0.992 59 Q CA 2.913 58.748 55.803 0.053 0.000 0.889 59 Q CB -0.413 28.362 28.738 0.061 0.000 0.913 59 Q HN 0.603 8.890 8.270 0.027 0.000 0.422 60 D N -3.498 117.004 120.400 0.170 0.000 2.384 60 D HA -0.167 4.573 4.640 0.166 0.000 0.222 60 D C 0.552 176.999 176.300 0.246 0.000 0.976 60 D CA 0.343 54.490 54.000 0.246 0.000 0.915 60 D CB 0.088 41.146 40.800 0.430 0.000 0.896 60 D HN -0.322 8.130 8.370 0.180 0.026 0.523 61 G N -1.428 107.476 108.800 0.174 0.000 2.175 61 G HA2 -0.391 3.600 3.960 0.051 0.000 0.244 61 G HA3 -0.391 3.637 3.960 0.113 0.000 0.244 61 G C -1.743 173.246 174.900 0.148 0.000 0.982 61 G CA 0.265 45.434 45.100 0.116 0.000 0.641 61 G HN 0.603 8.755 8.290 0.114 0.206 0.527 62 F N -3.073 116.831 119.950 -0.077 0.000 2.679 62 F HA 0.538 4.941 4.527 -0.208 0.000 0.341 62 F C -2.741 172.917 175.800 -0.236 0.000 1.095 62 F CA -2.718 55.164 58.000 -0.197 0.000 1.004 62 F CB 1.756 40.645 39.000 -0.185 0.000 1.388 62 F HN -1.070 7.381 8.300 0.327 0.046 0.505 63 G N -3.757 104.449 108.800 -0.991 0.000 2.600 63 G HA2 0.485 3.829 3.960 -1.018 0.000 0.293 63 G HA3 0.485 4.194 3.960 -0.508 -0.054 0.293 63 G C -3.525 170.919 174.900 -0.758 0.000 1.408 63 G CA -0.075 44.510 45.100 -0.859 0.000 0.782 63 G HN 0.193 8.016 8.290 -0.779 0.000 0.482 64 F N -3.067 116.675 119.950 -0.345 0.000 2.577 64 F HA 0.855 5.441 4.527 -0.151 -0.150 0.318 64 F C -1.383 174.355 175.800 -0.104 0.000 1.065 64 F CA -1.139 56.756 58.000 -0.175 0.000 0.929 64 F CB 5.296 44.219 39.000 -0.127 0.000 1.237 64 F HN 0.195 8.440 8.300 -0.091 0.000 0.468 65 L N -0.656 120.665 121.223 0.162 0.000 2.375 65 L HA 0.236 4.607 4.340 0.053 0.000 0.268 65 L C -1.746 175.186 176.870 0.103 0.000 1.058 65 L CA -0.692 54.206 54.840 0.096 0.000 0.803 65 L CB 2.077 44.190 42.059 0.090 0.000 1.212 65 L HN 0.429 8.684 8.230 0.220 0.108 0.451 66 R N -0.700 119.831 120.500 0.052 0.000 3.966 66 R HA 0.157 4.515 4.340 0.031 0.000 0.257 66 R C -1.034 175.269 176.300 0.005 0.000 0.915 66 R CA -0.587 55.529 56.100 0.027 0.000 0.729 66 R CB 0.071 30.379 30.300 0.014 0.000 1.851 66 R HN -0.615 7.678 8.270 0.039 0.000 0.404 67 S N 0.768 116.461 115.700 -0.011 0.000 2.375 67 S HA -0.069 4.393 4.470 -0.012 0.000 0.231 67 S C 1.315 175.902 174.600 -0.021 0.000 1.319 67 S CA 0.987 59.177 58.200 -0.017 0.000 0.983 67 S CB 0.414 63.599 63.200 -0.025 0.000 0.889 67 S HN 0.274 8.574 8.310 -0.016 0.000 0.489 68 A N -1.791 121.012 122.820 -0.027 0.000 2.259 68 A HA 0.066 4.368 4.320 -0.031 0.000 0.213 68 A C -0.052 177.503 177.584 -0.049 0.000 1.209 68 A CA 0.130 52.147 52.037 -0.033 0.000 0.910 68 A CB -0.183 18.801 19.000 -0.028 0.000 0.946 68 A HN 0.177 8.310 8.150 -0.027 0.000 0.497 69 D N -0.468 119.901 120.400 -0.051 0.000 2.228 69 D HA -0.047 4.553 4.640 -0.068 0.000 0.259 69 D C -0.182 176.057 176.300 -0.101 0.000 1.249 69 D CA 0.243 54.202 54.000 -0.069 0.000 0.997 69 D CB 0.265 41.031 40.800 -0.056 0.000 1.151 69 D HN -0.177 8.168 8.370 -0.043 0.000 0.536 70 S N -0.772 114.842 115.700 -0.144 0.000 3.597 70 S HA 0.041 4.405 4.470 -0.177 0.000 0.206 70 S C -0.529 173.947 174.600 -0.206 0.000 0.948 70 S CA -0.027 58.040 58.200 -0.221 0.000 0.863 70 S CB 1.169 64.144 63.200 -0.374 0.000 1.015 70 S HN -0.216 8.014 8.310 -0.133 0.000 0.616 71 S N -1.523 114.037 115.700 -0.234 0.000 2.524 71 S HA -0.217 4.295 4.470 0.070 0.000 0.254 71 S C 0.085 174.752 174.600 0.112 0.000 1.258 71 S CA 1.154 59.338 58.200 -0.028 0.000 1.448 71 S CB 0.043 63.232 63.200 -0.018 0.000 1.806 71 S HN -0.023 8.098 8.310 -0.314 0.000 0.630 72 Y N -5.215 115.072 120.300 -0.022 0.000 2.786 72 Y HA -0.437 4.103 4.550 -0.018 0.000 0.482 72 Y C -0.536 175.349 175.900 -0.025 0.000 1.231 72 Y CA 2.652 60.741 58.100 -0.018 0.000 2.675 72 Y CB -1.491 36.962 38.460 -0.010 0.000 0.944 72 Y HN -0.248 7.662 8.280 -0.407 0.126 0.535 73 L N -3.087 118.207 121.223 0.118 0.000 2.544 73 L HA 0.273 4.639 4.340 0.043 0.000 0.256 73 L C 0.622 177.454 176.870 -0.063 0.000 1.097 73 L CA -1.018 53.840 54.840 0.031 0.000 0.812 73 L CB 1.400 43.480 42.059 0.035 0.000 1.440 73 L HN -0.536 7.679 8.230 0.139 0.099 0.496 74 A N -0.874 121.847 122.820 -0.165 0.000 2.918 74 A HA 0.221 4.363 4.320 -0.296 0.000 0.217 74 A C -0.548 176.886 177.584 -0.250 0.000 1.936 74 A CA -0.087 51.735 52.037 -0.359 0.000 0.878 74 A CB 0.504 18.970 19.000 -0.891 0.000 1.828 74 A HN 0.034 8.098 8.150 -0.144 0.000 0.716 75 G N -5.002 103.612 108.800 -0.310 0.000 2.698 75 G HA2 0.324 4.239 3.960 -0.076 0.000 0.293 75 G HA3 0.324 4.387 3.960 -0.090 -0.157 0.293 75 G C -1.466 173.404 174.900 -0.049 0.000 1.437 75 G CA -0.712 44.314 45.100 -0.123 0.000 0.852 75 G HN -0.381 7.549 8.290 -0.550 0.030 0.499 76 P HA -0.038 4.596 4.420 0.356 0.000 0.216 76 P C -0.500 176.949 177.300 0.247 0.000 1.153 76 P CA 1.681 64.914 63.100 0.222 0.000 0.844 76 P CB 0.504 32.312 31.700 0.180 0.000 0.787 77 D N -4.185 116.265 120.400 0.083 0.000 2.325 77 D HA 0.009 4.609 4.640 -0.068 0.000 0.234 77 D C 0.038 176.353 176.300 0.025 0.000 1.122 77 D CA -0.586 53.401 54.000 -0.021 0.000 0.850 77 D CB -0.583 40.140 40.800 -0.128 0.000 0.921 77 D HN 0.141 8.534 8.370 0.039 0.000 0.513 78 D N -0.636 119.815 120.400 0.085 0.000 2.315 78 D HA 0.030 4.709 4.640 0.065 0.000 0.275 78 D C -0.232 176.232 176.300 0.274 0.000 1.218 78 D CA 0.179 54.246 54.000 0.112 0.000 1.040 78 D CB 1.157 41.961 40.800 0.006 0.000 1.123 78 D HN -0.691 7.546 8.370 0.086 0.184 0.541 79 I N -2.308 118.497 120.570 0.392 0.000 2.498 79 I HA 0.164 4.595 4.170 0.435 0.000 0.290 79 I C -1.370 175.050 176.117 0.505 0.000 1.032 79 I CA -2.042 59.511 61.300 0.422 0.000 1.073 79 I CB 1.391 39.537 38.000 0.244 0.000 1.251 79 I HN -0.075 8.362 8.210 0.378 0.000 0.426 80 Y N 8.145 128.615 120.300 0.283 0.000 2.336 80 Y HA -0.071 3.799 4.550 -1.132 0.000 0.331 80 Y C -2.086 173.729 175.900 -0.142 0.000 1.211 80 Y CA 0.559 58.518 58.100 -0.235 0.000 1.346 80 Y CB 1.833 40.297 38.460 0.006 0.000 1.271 80 Y HN 0.444 9.089 8.280 0.607 0.000 0.538 81 V N 7.300 126.608 119.914 -1.011 0.000 2.532 81 V HA 0.204 4.187 4.120 -0.229 0.000 0.294 81 V C -1.620 174.120 176.094 -0.590 0.000 1.036 81 V CA -1.514 60.474 62.300 -0.520 0.000 0.876 81 V CB 3.236 34.870 31.823 -0.315 0.000 1.012 81 V HN 0.450 7.660 8.190 -1.633 0.000 0.432 82 S N 8.277 123.810 115.700 -0.278 0.000 2.614 82 S HA 0.288 4.697 4.470 -0.101 0.000 0.265 82 S C -0.665 173.895 174.600 -0.067 0.000 1.303 82 S CA -1.345 56.800 58.200 -0.092 0.000 1.000 82 S CB 0.080 63.330 63.200 0.083 0.000 0.935 82 S HN 0.461 8.707 8.310 -0.108 0.000 0.551 83 P HA -0.128 4.264 4.420 -0.046 0.000 0.214 83 P C 1.577 178.842 177.300 -0.058 0.000 1.162 83 P CA 2.952 66.034 63.100 -0.030 0.000 0.874 83 P CB 0.199 31.902 31.700 0.005 0.000 0.784 84 S N -2.398 113.272 115.700 -0.051 0.000 2.380 84 S HA -0.333 4.070 4.470 -0.111 0.000 0.229 84 S C 2.138 176.630 174.600 -0.179 0.000 1.043 84 S CA 3.562 61.702 58.200 -0.099 0.000 1.038 84 S CB -0.494 62.671 63.200 -0.059 0.000 0.872 84 S HN 0.094 8.392 8.310 -0.019 0.000 0.456 85 Q N -0.336 119.403 119.800 -0.102 0.000 1.993 85 Q HA -0.245 4.012 4.340 -0.139 0.000 0.202 85 Q C 2.503 178.445 176.000 -0.096 0.000 0.984 85 Q CA 2.822 58.583 55.803 -0.069 0.000 0.837 85 Q CB -0.411 28.371 28.738 0.073 0.000 0.902 85 Q HN 0.069 8.220 8.270 -0.047 0.092 0.423 86 I N -0.850 119.692 120.570 -0.045 0.000 2.099 86 I HA -0.568 3.630 4.170 0.045 0.000 0.239 86 I C 2.513 178.583 176.117 -0.078 0.000 1.066 86 I CA 3.732 65.018 61.300 -0.024 0.000 1.324 86 I CB -0.743 37.230 38.000 -0.045 0.000 1.037 86 I HN -0.167 8.012 8.210 -0.051 0.000 0.401 87 R N -0.953 119.478 120.500 -0.115 0.000 2.091 87 R HA -0.376 3.915 4.340 -0.082 0.000 0.238 87 R C 3.169 179.338 176.300 -0.218 0.000 1.136 87 R CA 3.632 59.657 56.100 -0.125 0.000 0.959 87 R CB -0.211 30.025 30.300 -0.107 0.000 0.856 87 R HN 0.673 8.757 8.270 -0.101 0.125 0.437 88 R N -1.811 118.444 120.500 -0.409 0.000 2.096 88 R HA -0.266 3.823 4.340 -0.418 0.000 0.235 88 R C 1.332 177.187 176.300 -0.742 0.000 1.127 88 R CA 3.010 58.692 56.100 -0.695 0.000 0.968 88 R CB 0.285 29.908 30.300 -1.128 0.000 0.861 88 R HN 0.293 8.196 8.270 -0.378 0.140 0.440 89 F N -7.383 112.565 119.950 -0.004 0.000 2.654 89 F HA 0.186 4.712 4.527 -0.003 0.000 0.303 89 F C -0.873 174.924 175.800 -0.004 0.000 1.099 89 F CA -2.054 55.944 58.000 -0.003 0.000 1.270 89 F CB -0.048 38.950 39.000 -0.003 0.000 1.024 89 F HN -0.706 7.285 8.300 -0.515 0.000 0.548 90 N N -1.282 117.452 118.700 0.057 0.000 2.726 90 N HA -0.399 4.347 4.740 0.010 0.000 0.253 90 N C -0.843 174.705 175.510 0.063 0.000 1.059 90 N CA 0.496 53.572 53.050 0.043 0.000 0.701 90 N CB -0.864 37.653 38.487 0.050 0.000 0.899 90 N HN -0.367 7.818 8.380 -0.035 0.174 0.548 91 L N -3.176 118.085 121.223 0.062 0.000 2.642 91 L HA 0.385 4.844 4.340 0.066 -0.079 0.229 91 L C 0.064 176.947 176.870 0.021 0.000 1.179 91 L CA -0.506 54.368 54.840 0.057 0.000 0.834 91 L CB 1.258 43.359 42.059 0.070 0.000 1.515 91 L HN -0.243 7.907 8.230 0.047 0.108 0.512 92 R N -4.282 116.225 120.500 0.011 0.000 2.716 92 R HA 0.155 4.488 4.340 -0.012 0.000 0.271 92 R C -1.591 174.699 176.300 -0.017 0.000 1.028 92 R CA -1.523 54.573 56.100 -0.005 0.000 0.883 92 R CB 3.386 33.687 30.300 0.001 0.000 1.250 92 R HN 0.029 8.389 8.270 0.017 -0.080 0.465 93 T N 0.205 114.741 114.554 -0.029 0.000 2.855 93 T HA -0.299 4.024 4.350 -0.045 0.000 0.314 93 T C 0.772 175.455 174.700 -0.028 0.000 1.077 93 T CA 2.235 64.312 62.100 -0.038 0.000 1.095 93 T CB 0.351 69.191 68.868 -0.047 0.000 0.987 93 T HN 0.120 8.343 8.240 -0.028 0.000 0.546 94 G N 7.676 116.458 108.800 -0.030 0.000 2.212 94 G HA2 -0.508 3.435 3.960 -0.029 0.000 0.266 94 G HA3 -0.508 3.437 3.960 -0.026 0.000 0.266 94 G C -0.506 174.387 174.900 -0.011 0.000 0.978 94 G CA 0.543 45.629 45.100 -0.024 0.000 0.632 94 G HN 0.952 9.102 8.290 -0.036 0.118 0.537 95 D N 1.484 121.882 120.400 -0.003 0.000 2.399 95 D HA -0.073 4.575 4.640 0.014 0.000 0.241 95 D C -0.598 175.713 176.300 0.017 0.000 1.133 95 D CA 1.336 55.343 54.000 0.012 0.000 0.890 95 D CB 1.187 41.998 40.800 0.019 0.000 1.201 95 D HN -0.555 7.714 8.370 -0.008 0.097 0.432 96 T N 2.592 117.163 114.554 0.029 0.000 2.749 96 T HA 0.516 5.041 4.350 0.028 -0.159 0.295 96 T C -0.697 174.028 174.700 0.042 0.000 0.936 96 T CA 0.212 62.334 62.100 0.036 0.000 1.060 96 T CB -0.179 68.719 68.868 0.050 0.000 0.904 96 T HN 0.125 8.386 8.240 0.035 0.000 0.500 97 I N 5.999 126.592 120.570 0.037 0.000 3.095 97 I HA 0.512 4.833 4.170 0.024 -0.136 0.310 97 I C -2.059 174.082 176.117 0.039 0.000 1.196 97 I CA -1.430 59.888 61.300 0.031 0.000 0.985 97 I CB 4.717 42.734 38.000 0.030 0.000 1.250 97 I HN 0.734 8.965 8.210 0.036 0.000 0.446 98 S N -0.293 115.424 115.700 0.028 0.000 2.546 98 S HA 0.675 5.324 4.470 0.085 -0.128 0.272 98 S C -1.082 173.539 174.600 0.035 0.000 1.140 98 S CA -1.179 57.053 58.200 0.053 0.000 0.920 98 S CB 2.911 66.137 63.200 0.043 0.000 1.083 98 S HN 0.249 8.560 8.310 0.001 0.000 0.476 99 G N -0.308 108.547 108.800 0.092 0.000 2.548 99 G HA2 0.474 4.635 3.960 0.005 0.000 0.301 99 G HA3 0.474 4.569 3.960 0.045 -0.108 0.301 99 G C -3.224 171.770 174.900 0.157 0.000 1.349 99 G CA 0.368 45.508 45.100 0.066 0.000 0.792 99 G HN 0.500 8.883 8.290 0.155 0.000 0.481 100 K N 0.170 120.643 120.400 0.122 0.000 2.087 100 K HA 0.434 4.928 4.320 0.289 0.000 0.255 100 K C -0.996 175.718 176.600 0.190 0.000 0.988 100 K CA -0.855 55.543 56.287 0.185 0.000 0.915 100 K CB 2.468 35.038 32.500 0.115 0.000 1.043 100 K HN 0.106 8.396 8.250 0.066 0.000 0.457 101 I N -4.096 116.608 120.570 0.224 0.000 2.892 101 I HA 0.777 5.246 4.170 0.215 -0.171 0.306 101 I C -1.632 174.611 176.117 0.209 0.000 1.078 101 I CA -1.987 59.458 61.300 0.241 0.000 1.032 101 I CB 3.586 41.778 38.000 0.319 0.000 1.229 101 I HN -0.372 7.984 8.210 0.245 0.000 0.435 102 R N 1.071 121.664 120.500 0.155 0.000 2.680 102 R HA 0.545 4.898 4.340 0.022 0.000 0.269 102 R C -3.024 173.224 176.300 -0.087 0.000 1.026 102 R CA -2.417 53.704 56.100 0.034 0.000 0.889 102 R CB 3.920 34.248 30.300 0.047 0.000 1.241 102 R HN 0.680 9.056 8.270 0.176 0.000 0.463 103 P HA 0.471 4.662 4.420 -0.381 0.000 0.285 103 P C -1.571 175.634 177.300 -0.158 0.000 1.259 103 P CA -1.860 61.044 63.100 -0.325 0.000 0.794 103 P CB -0.142 31.294 31.700 -0.439 0.000 0.940 104 P HA -0.037 4.350 4.420 -0.056 0.000 0.196 104 P C -0.963 176.280 177.300 -0.094 0.000 1.130 104 P CA 0.462 63.508 63.100 -0.091 0.000 0.860 104 P CB 0.841 32.474 31.700 -0.112 0.000 0.705 105 K N -3.508 116.829 120.400 -0.104 0.000 2.054 105 K HA 0.129 4.400 4.320 -0.081 0.000 0.248 105 K C -0.306 176.234 176.600 -0.099 0.000 1.019 105 K CA -1.316 54.918 56.287 -0.089 0.000 0.855 105 K CB 2.670 35.128 32.500 -0.070 0.000 1.473 105 K HN -0.305 7.874 8.250 -0.120 0.000 0.483 106 E N -1.295 118.855 120.200 -0.082 0.000 2.219 106 E HA -0.265 4.032 4.350 -0.088 0.000 0.198 106 E C 1.923 178.465 176.600 -0.096 0.000 0.998 106 E CA 2.506 58.856 56.400 -0.084 0.000 0.818 106 E CB -0.142 29.519 29.700 -0.065 0.000 0.741 106 E HN 0.322 8.641 8.360 -0.070 0.000 0.477 107 G N -0.999 107.743 108.800 -0.097 0.000 3.471 107 G HA2 0.016 3.917 3.960 -0.099 0.000 0.254 107 G HA3 0.016 3.915 3.960 -0.101 0.000 0.254 107 G C -0.710 174.108 174.900 -0.137 0.000 1.199 107 G CA -0.620 44.416 45.100 -0.107 0.000 1.683 107 G HN -0.038 8.168 8.290 -0.090 0.030 0.625 108 E N 1.967 122.079 120.200 -0.146 0.000 2.033 108 E HA -0.158 4.094 4.350 -0.163 0.000 0.194 108 E C 1.369 177.871 176.600 -0.163 0.000 0.960 108 E CA 1.438 57.743 56.400 -0.158 0.000 0.842 108 E CB 0.763 30.355 29.700 -0.180 0.000 0.816 108 E HN -0.415 7.763 8.360 -0.138 0.099 0.468 109 R N -1.818 118.543 120.500 -0.232 0.000 1.384 109 R HA -0.392 3.696 4.340 -0.421 0.000 0.053 109 R C -0.521 175.501 176.300 -0.463 0.000 0.951 109 R CA 1.805 57.642 56.100 -0.439 0.000 1.970 109 R CB -1.597 28.387 30.300 -0.528 0.000 0.294 109 R HN 0.446 8.590 8.270 -0.211 0.000 0.723 110 Y N -1.358 119.032 120.300 0.151 0.000 2.387 110 Y HA 0.061 4.861 4.550 0.417 0.000 0.336 110 Y C -0.430 175.753 175.900 0.471 0.000 1.067 110 Y CA -1.140 57.192 58.100 0.388 0.000 1.114 110 Y CB 0.905 39.711 38.460 0.577 0.000 1.208 110 Y HN 0.149 8.352 8.280 -0.004 0.074 0.458 111 F N 0.148 120.338 119.950 0.400 0.000 2.480 111 F HA -0.182 4.461 4.527 0.192 0.000 0.319 111 F C -0.347 175.643 175.800 0.318 0.000 1.230 111 F CA 0.247 58.420 58.000 0.287 0.000 1.285 111 F CB 0.862 40.040 39.000 0.297 0.000 1.208 111 F HN 0.174 9.102 8.300 1.046 0.000 0.579 112 A N -2.315 120.722 122.820 0.362 0.000 2.380 112 A HA 0.314 5.069 4.320 0.529 -0.118 0.315 112 A C -2.060 175.699 177.584 0.292 0.000 1.101 112 A CA -2.011 50.256 52.037 0.383 0.000 0.771 112 A CB 2.955 22.131 19.000 0.294 0.000 1.287 112 A HN 0.350 8.635 8.150 0.226 0.000 0.436 113 L N 0.478 121.850 121.223 0.248 0.000 2.483 113 L HA -0.203 4.254 4.340 0.194 0.000 0.276 113 L C -1.245 175.727 176.870 0.170 0.000 1.213 113 L CA 1.874 56.825 54.840 0.185 0.000 0.843 113 L CB 0.578 42.718 42.059 0.134 0.000 1.107 113 L HN 0.085 8.463 8.230 0.247 0.000 0.487 114 L N 3.815 125.128 121.223 0.150 0.000 2.691 114 L HA 0.363 4.781 4.340 0.129 0.000 0.185 114 L C -1.338 175.597 176.870 0.109 0.000 1.081 114 L CA 0.381 55.298 54.840 0.127 0.000 0.865 114 L CB 3.103 45.233 42.059 0.118 0.000 1.370 114 L HN 0.500 8.819 8.230 0.147 0.000 0.488 115 K N -0.519 119.929 120.400 0.080 0.000 2.324 115 K HA 0.219 4.563 4.320 0.040 0.000 0.253 115 K C -1.515 175.063 176.600 -0.037 0.000 0.932 115 K CA -0.977 55.326 56.287 0.026 0.000 0.799 115 K CB 2.255 34.765 32.500 0.017 0.000 1.154 115 K HN -0.631 7.673 8.250 0.090 0.000 0.425 116 V N 6.126 125.942 119.914 -0.162 0.000 2.432 116 V HA -0.023 4.013 4.120 -0.140 0.000 0.275 116 V C -0.311 175.660 176.094 -0.204 0.000 1.043 116 V CA 0.050 62.202 62.300 -0.246 0.000 0.925 116 V CB 0.718 32.178 31.823 -0.605 0.000 0.985 116 V HN 0.414 8.482 8.190 -0.203 0.000 0.466 117 N N 7.436 126.052 118.700 -0.140 0.000 2.510 117 N HA 0.243 4.901 4.740 -0.136 0.000 0.186 117 N C -0.872 174.564 175.510 -0.123 0.000 1.051 117 N CA 0.993 53.966 53.050 -0.128 0.000 0.877 117 N CB 1.778 40.197 38.487 -0.113 0.000 1.183 117 N HN 0.654 8.971 8.380 -0.105 0.000 0.443 118 E N -2.399 117.741 120.200 -0.100 0.000 2.383 118 E HA 0.316 4.603 4.350 -0.105 0.000 0.275 118 E C -2.485 174.080 176.600 -0.059 0.000 0.918 118 E CA -0.921 55.429 56.400 -0.082 0.000 0.764 118 E CB 4.384 34.053 29.700 -0.051 0.000 1.252 118 E HN -0.458 7.851 8.360 -0.085 0.000 0.449 119 V N 0.604 120.494 119.914 -0.040 0.000 2.789 119 V HA 0.289 4.573 4.120 0.011 -0.157 0.300 119 V C -0.856 175.261 176.094 0.039 0.000 1.184 119 V CA -1.820 60.479 62.300 -0.002 0.000 0.930 119 V CB 3.324 35.132 31.823 -0.025 0.000 1.041 119 V HN -0.122 8.037 8.190 -0.051 0.000 0.430 120 N N 7.563 126.306 118.700 0.070 0.000 2.698 120 N HA -0.386 4.415 4.740 0.103 0.000 0.258 120 N C -0.386 175.241 175.510 0.196 0.000 0.978 120 N CA 1.430 54.544 53.050 0.108 0.000 0.777 120 N CB -0.831 37.702 38.487 0.076 0.000 0.907 120 N HN 0.627 9.043 8.380 0.060 0.000 0.543 121 F N -6.363 113.581 119.950 -0.011 0.000 3.082 121 F HA -0.482 4.036 4.527 -0.015 0.000 0.272 121 F C -1.316 174.476 175.800 -0.013 0.000 0.936 121 F CA 2.111 60.103 58.000 -0.013 0.000 0.920 121 F CB -0.406 38.589 39.000 -0.009 0.000 0.901 121 F HN 0.486 8.930 8.300 0.241 0.000 0.695 122 D N -2.961 117.424 120.400 -0.024 0.000 2.596 122 D HA 0.158 4.733 4.640 -0.107 0.000 0.262 122 D C -1.965 174.291 176.300 -0.072 0.000 1.210 122 D CA -1.312 52.655 54.000 -0.055 0.000 0.873 122 D CB 3.394 44.206 40.800 0.019 0.000 1.408 122 D HN 0.047 8.270 8.370 0.006 0.150 0.441 123 K N -0.640 119.719 120.400 -0.069 0.000 2.138 123 K HA 0.251 4.511 4.320 -0.101 0.000 0.251 123 K C -0.516 176.055 176.600 -0.050 0.000 1.015 123 K CA -2.431 53.812 56.287 -0.074 0.000 0.917 123 K CB -1.054 31.408 32.500 -0.063 0.000 1.021 123 K HN 0.236 8.450 8.250 -0.059 0.000 0.485 124 P HA 0.022 4.424 4.420 -0.031 0.000 0.261 124 P C -1.371 175.980 177.300 0.085 0.000 1.650 124 P CA 0.099 63.152 63.100 -0.079 0.000 0.846 124 P CB -1.568 29.894 31.700 -0.396 0.000 1.758 125 E N -1.379 118.861 120.200 0.067 0.000 1.513 125 E HA -0.034 4.386 4.350 0.117 0.000 0.186 125 E C -1.671 174.956 176.600 0.044 0.000 1.981 125 E CA -0.131 56.318 56.400 0.081 0.000 1.180 125 E CB 1.347 31.087 29.700 0.067 0.000 1.421 125 E HN 0.015 8.286 8.360 0.033 0.109 0.699 126 N N -2.040 116.680 118.700 0.033 0.000 3.199 126 N HA 0.010 4.758 4.740 0.013 0.000 0.347 126 N C -2.184 173.336 175.510 0.017 0.000 1.298 126 N CA -0.062 53.000 53.050 0.021 0.000 0.837 126 N CB 0.934 39.436 38.487 0.025 0.000 1.934 126 N HN -0.150 8.252 8.380 0.036 0.000 0.373 127 A N -1.269 121.560 122.820 0.014 0.000 2.290 127 A HA 0.062 4.389 4.320 0.012 0.000 0.223 127 A C -1.062 176.527 177.584 0.009 0.000 2.814 127 A CA 0.351 52.395 52.037 0.011 0.000 1.762 127 A CB 0.231 19.236 19.000 0.009 0.000 0.323 127 A HN 0.072 8.230 8.150 0.014 0.000 0.708 128 R N -0.260 120.246 120.500 0.010 0.000 2.342 128 R HA 0.117 4.461 4.340 0.007 0.000 0.204 128 R C -0.671 175.634 176.300 0.009 0.000 0.882 128 R CA 0.305 56.410 56.100 0.009 0.000 1.041 128 R CB -0.001 30.305 30.300 0.010 0.000 1.188 128 R HN 0.206 8.483 8.270 0.012 0.000 0.598 129 N N -0.051 118.655 118.700 0.010 0.000 4.223 129 N HA -0.207 4.538 4.740 0.009 0.000 0.326 129 N C -0.921 174.594 175.510 0.008 0.000 2.055 129 N CA 0.720 53.775 53.050 0.008 0.000 3.058 129 N CB -0.078 38.413 38.487 0.006 0.000 0.298 129 N HN -0.073 8.314 8.380 0.012 0.000 0.838 130 K N 0.000 120.404 120.400 0.007 0.000 2.780 130 K HA 0.000 4.324 4.320 0.006 0.000 0.191 130 K CA 0.000 56.291 56.287 0.007 0.000 0.838 130 K CB 0.000 32.505 32.500 0.009 0.000 1.064 130 K HN 0.000 8.254 8.250 0.007 0.000 0.543