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 2edx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTIE ARTAQSTPSA PPQKVMCVSM GSTTVRVSWV PPPADSRNGV DATA SEQUENCE ITQYSVAYEA VDGEDRGRHV VDGISREHSS WDLVGLEKWT EYRVWVRAHT DATA SEQUENCE DVGPGPESSP VLVRTDEDVP SGPPRKVESG PSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.611 116.311 115.700 -0.001 0.000 2.599 2 S HA 0.130 4.599 4.470 -0.001 0.000 0.269 2 S C -1.354 173.245 174.600 -0.001 0.000 1.135 2 S CA 0.031 58.231 58.200 -0.001 0.000 1.027 2 S CB 0.915 64.115 63.200 -0.000 0.000 1.129 2 S HN 0.015 8.325 8.310 -0.001 0.000 0.458 3 S N 4.727 120.426 115.700 -0.001 0.000 2.552 3 S HA 0.268 4.738 4.470 -0.001 0.000 0.314 3 S C -0.457 174.143 174.600 -0.001 0.000 1.099 3 S CA 0.197 58.397 58.200 -0.001 0.000 1.070 3 S CB 0.123 63.322 63.200 -0.002 0.000 0.998 3 S HN 0.354 8.663 8.310 -0.001 0.000 0.474 4 G N 4.489 113.289 108.800 -0.001 0.000 3.326 4 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.681 4 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.681 4 G C -1.645 173.255 174.900 0.000 0.000 1.255 4 G CA -0.365 44.734 45.100 -0.001 0.000 0.976 4 G HN 0.206 8.496 8.290 -0.001 0.000 0.563 5 S N 2.302 118.002 115.700 0.000 0.000 2.726 5 S HA 0.278 4.749 4.470 0.001 0.000 0.308 5 S C -0.444 174.157 174.600 0.002 0.000 1.115 5 S CA -0.725 57.476 58.200 0.001 0.000 0.965 5 S CB 1.772 64.973 63.200 0.001 0.000 1.145 5 S HN -0.131 8.180 8.310 0.000 0.000 0.532 6 S N 0.542 116.243 115.700 0.003 0.000 2.608 6 S HA 0.150 4.622 4.470 0.003 0.000 0.291 6 S C 0.184 174.786 174.600 0.004 0.000 1.146 6 S CA -0.129 58.073 58.200 0.003 0.000 1.043 6 S CB 0.732 63.935 63.200 0.004 0.000 1.037 6 S HN 0.116 8.427 8.310 0.003 0.000 0.520 7 G N 2.111 110.913 108.800 0.004 0.000 2.344 7 G HA2 -0.147 3.816 3.960 0.005 0.000 0.252 7 G HA3 -0.147 3.815 3.960 0.004 0.000 0.252 7 G C -1.438 173.465 174.900 0.004 0.000 1.415 7 G CA -0.351 44.752 45.100 0.004 0.000 1.224 7 G HN 0.174 8.467 8.290 0.005 0.000 0.616 8 T N 5.394 119.951 114.554 0.005 0.000 2.791 8 T HA 0.311 4.664 4.350 0.004 0.000 0.288 8 T C 0.061 174.764 174.700 0.006 0.000 0.999 8 T CA -0.722 61.381 62.100 0.005 0.000 0.952 8 T CB 1.143 70.014 68.868 0.005 0.000 0.938 8 T HN -0.325 7.919 8.240 0.006 0.000 0.444 9 I N 1.784 122.358 120.570 0.005 0.000 3.156 9 I HA 0.176 4.350 4.170 0.007 0.000 0.306 9 I C -0.769 175.352 176.117 0.007 0.000 1.048 9 I CA -0.604 60.700 61.300 0.006 0.000 1.207 9 I CB 1.302 39.304 38.000 0.005 0.000 1.456 9 I HN 0.090 8.303 8.210 0.004 0.000 0.616 10 E N 1.557 121.762 120.200 0.007 0.000 2.283 10 E HA -0.012 4.344 4.350 0.009 0.000 0.271 10 E C -1.558 175.047 176.600 0.007 0.000 1.031 10 E CA -0.550 55.855 56.400 0.008 0.000 0.868 10 E CB 0.581 30.287 29.700 0.009 0.000 1.094 10 E HN -0.294 8.070 8.360 0.007 0.000 0.401 11 A N 1.811 124.635 122.820 0.007 0.000 2.594 11 A HA 0.182 4.506 4.320 0.005 0.000 0.295 11 A C -0.477 177.111 177.584 0.006 0.000 1.071 11 A CA -0.440 51.600 52.037 0.006 0.000 0.685 11 A CB 1.397 20.400 19.000 0.004 0.000 1.285 11 A HN 0.063 8.218 8.150 0.008 0.000 0.405 12 R N -0.350 120.154 120.500 0.006 0.000 2.062 12 R HA -0.122 4.223 4.340 0.007 0.000 0.231 12 R C 0.571 176.874 176.300 0.005 0.000 1.136 12 R CA 1.158 57.261 56.100 0.006 0.000 0.948 12 R CB -0.120 30.183 30.300 0.005 0.000 0.845 12 R HN 0.415 8.688 8.270 0.005 0.000 0.430 13 T N 2.171 116.727 114.554 0.004 0.000 2.749 13 T HA -0.010 4.342 4.350 0.002 0.000 0.295 13 T C -1.139 173.561 174.700 0.001 0.000 0.936 13 T CA -0.524 61.577 62.100 0.002 0.000 1.060 13 T CB 0.442 69.311 68.868 0.001 0.000 0.904 13 T HN -0.504 7.738 8.240 0.003 0.000 0.500 14 A N 6.106 128.926 122.820 0.000 0.000 2.632 14 A HA -0.276 4.044 4.320 -0.000 0.000 0.229 14 A C -1.178 176.404 177.584 -0.003 0.000 1.047 14 A CA 1.243 53.279 52.037 -0.002 0.000 0.754 14 A CB 0.454 19.451 19.000 -0.005 0.000 0.969 14 A HN 0.505 8.655 8.150 0.000 0.000 0.509 15 Q N 4.596 124.395 119.800 -0.003 0.000 2.525 15 Q HA 0.023 4.361 4.340 -0.003 0.000 0.203 15 Q C 0.070 176.066 176.000 -0.007 0.000 0.947 15 Q CA 0.794 56.595 55.803 -0.004 0.000 0.881 15 Q CB 2.376 31.113 28.738 -0.002 0.000 1.049 15 Q HN 0.237 8.506 8.270 -0.003 0.000 0.600 16 S N -2.723 112.972 115.700 -0.008 0.000 2.627 16 S HA 0.310 4.772 4.470 -0.014 0.000 0.283 16 S C -1.909 172.681 174.600 -0.018 0.000 1.127 16 S CA -1.017 57.176 58.200 -0.012 0.000 0.863 16 S CB 3.118 66.311 63.200 -0.011 0.000 1.121 16 S HN -0.521 7.785 8.310 -0.006 0.000 0.479 17 T N 0.551 115.090 114.554 -0.026 0.000 2.900 17 T HA 0.221 4.546 4.350 -0.042 0.000 0.307 17 T C -1.368 173.313 174.700 -0.032 0.000 1.065 17 T CA -1.794 60.282 62.100 -0.039 0.000 1.105 17 T CB 0.309 69.144 68.868 -0.056 0.000 0.979 17 T HN -0.036 8.189 8.240 -0.025 0.000 0.544 18 P HA 0.198 4.614 4.420 -0.007 0.000 0.272 18 P C -1.525 175.762 177.300 -0.021 0.000 1.223 18 P CA -0.549 62.540 63.100 -0.018 0.000 0.784 18 P CB 1.481 33.173 31.700 -0.012 0.000 0.923 19 S N 1.529 117.226 115.700 -0.006 0.000 2.877 19 S HA -0.002 4.459 4.470 -0.015 0.000 0.230 19 S C 1.060 175.664 174.600 0.007 0.000 0.999 19 S CA 0.759 58.956 58.200 -0.005 0.000 0.866 19 S CB -0.143 63.056 63.200 -0.001 0.000 0.819 19 S HN 0.260 8.572 8.310 0.003 0.000 0.607 20 A N 0.927 123.757 122.820 0.018 0.000 1.835 20 A HA -0.013 4.323 4.320 0.026 0.000 0.215 20 A C -1.928 175.680 177.584 0.041 0.000 1.199 20 A CA 1.182 53.236 52.037 0.029 0.000 0.615 20 A CB -1.623 17.398 19.000 0.034 0.000 0.838 20 A HN -0.078 8.083 8.150 0.017 0.000 0.444 21 P HA 0.195 4.783 4.420 0.101 -0.108 0.272 21 P C -2.039 175.298 177.300 0.061 0.000 1.223 21 P CA -1.641 61.509 63.100 0.084 0.000 0.784 21 P CB -0.472 31.294 31.700 0.109 0.000 0.923 22 P HA 0.024 4.570 4.420 0.210 0.000 0.271 22 P C -0.844 176.522 177.300 0.110 0.000 1.216 22 P CA -0.319 62.860 63.100 0.131 0.000 0.776 22 P CB 1.107 32.831 31.700 0.039 0.000 0.881 23 Q N -0.490 119.398 119.800 0.146 0.000 2.587 23 Q HA 0.329 4.725 4.340 0.094 0.000 0.293 23 Q C -0.973 175.107 176.000 0.132 0.000 1.083 23 Q CA -1.376 54.495 55.803 0.114 0.000 0.792 23 Q CB 2.901 31.691 28.738 0.087 0.000 1.484 23 Q HN -0.234 8.150 8.270 0.191 0.000 0.446 24 K N -4.104 116.355 120.400 0.098 0.000 3.071 24 K HA -0.403 3.959 4.320 0.070 0.000 0.265 24 K C -1.559 175.111 176.600 0.118 0.000 1.060 24 K CA 0.423 56.764 56.287 0.090 0.000 0.767 24 K CB -2.073 30.474 32.500 0.078 0.000 1.241 24 K HN 0.530 8.828 8.250 0.080 0.000 0.486 25 V N -1.434 118.559 119.914 0.133 0.000 2.409 25 V HA -0.240 4.189 4.120 0.256 -0.155 0.270 25 V C -0.008 176.155 176.094 0.114 0.000 1.019 25 V CA 0.566 62.966 62.300 0.167 0.000 1.066 25 V CB 0.064 31.966 31.823 0.130 0.000 1.021 25 V HN -0.334 7.906 8.190 0.112 0.018 0.476 26 M N 8.357 128.027 119.600 0.116 0.000 2.072 26 M HA 0.275 4.787 4.480 0.053 0.000 0.331 26 M C -1.497 174.846 176.300 0.071 0.000 1.004 26 M CA -1.678 53.663 55.300 0.069 0.000 0.952 26 M CB 0.862 33.489 32.600 0.045 0.000 1.511 26 M HN 0.535 8.912 8.290 0.146 0.000 0.422 27 C N 5.378 124.709 119.300 0.051 0.000 2.391 27 C HA 0.611 5.251 4.460 0.064 -0.141 0.339 27 C C -0.602 174.399 174.990 0.019 0.000 1.205 27 C CA -1.282 57.762 59.018 0.043 0.000 1.937 27 C CB 2.248 30.004 27.740 0.027 0.000 2.341 27 C HN 0.623 8.875 8.230 0.036 0.000 0.516 28 V N -0.114 119.807 119.914 0.011 0.000 2.932 28 V HA 0.490 4.613 4.120 0.005 0.000 0.307 28 V C -1.662 174.425 176.094 -0.012 0.000 1.147 28 V CA -1.966 60.334 62.300 0.000 0.000 0.951 28 V CB 3.465 35.285 31.823 -0.004 0.000 1.031 28 V HN 1.027 9.117 8.190 0.014 0.107 0.426 29 S N 3.723 119.419 115.700 -0.006 0.000 2.423 29 S HA 0.065 4.515 4.470 -0.033 0.000 0.302 29 S C 0.400 174.984 174.600 -0.027 0.000 1.143 29 S CA -0.198 57.993 58.200 -0.015 0.000 1.080 29 S CB 0.012 63.220 63.200 0.013 0.000 1.081 29 S HN 0.215 8.528 8.310 0.005 0.000 0.522 30 M N 4.501 124.071 119.600 -0.050 0.000 2.149 30 M HA -0.271 4.179 4.480 -0.050 0.000 0.261 30 M C 0.468 176.738 176.300 -0.049 0.000 1.064 30 M CA 2.205 57.471 55.300 -0.058 0.000 1.102 30 M CB -0.041 32.508 32.600 -0.085 0.000 1.369 30 M HN 0.175 8.427 8.290 -0.063 0.000 0.408 31 G N -3.937 104.834 108.800 -0.047 0.000 3.551 31 G HA2 0.205 4.146 3.960 -0.030 0.000 0.174 31 G HA3 0.205 4.137 3.960 -0.046 0.000 0.174 31 G C -1.564 173.325 174.900 -0.018 0.000 1.280 31 G CA 0.862 45.940 45.100 -0.037 0.000 1.236 31 G HN -0.524 7.721 8.290 -0.055 0.012 0.731 32 S N -2.356 113.330 115.700 -0.022 0.000 2.665 32 S HA 0.249 4.828 4.470 0.035 -0.088 0.240 32 S C 0.149 174.744 174.600 -0.008 0.000 1.081 32 S CA 1.940 60.144 58.200 0.006 0.000 0.887 32 S CB 1.347 64.550 63.200 0.005 0.000 0.805 32 S HN -0.035 8.253 8.310 -0.037 0.000 0.486 33 T N -4.686 109.838 114.554 -0.050 0.000 3.084 33 T HA 0.214 4.510 4.350 -0.090 0.000 0.270 33 T C -1.230 173.378 174.700 -0.152 0.000 1.008 33 T CA 0.255 62.301 62.100 -0.089 0.000 0.900 33 T CB 0.952 69.780 68.868 -0.068 0.000 1.084 33 T HN -0.260 7.949 8.240 -0.052 0.000 0.538 34 T N 2.851 117.321 114.554 -0.139 0.000 2.893 34 T HA 0.758 5.168 4.350 -0.222 -0.193 0.293 34 T C -1.895 172.710 174.700 -0.157 0.000 1.027 34 T CA -0.465 61.532 62.100 -0.171 0.000 0.988 34 T CB 3.433 72.214 68.868 -0.145 0.000 1.043 34 T HN -0.715 7.404 8.240 -0.102 0.061 0.461 35 V N 4.065 123.867 119.914 -0.186 0.000 2.914 35 V HA 0.300 4.437 4.120 -0.097 -0.075 0.314 35 V C -2.279 173.755 176.094 -0.100 0.000 1.084 35 V CA -1.482 60.739 62.300 -0.131 0.000 0.963 35 V CB 3.637 35.373 31.823 -0.145 0.000 1.025 35 V HN 0.783 8.721 8.190 -0.233 0.112 0.432 36 R N 4.751 125.219 120.500 -0.053 0.000 2.451 36 R HA 0.780 5.318 4.340 -0.032 -0.217 0.307 36 R C -2.401 173.921 176.300 0.037 0.000 0.965 36 R CA -2.081 54.002 56.100 -0.028 0.000 0.865 36 R CB 3.055 33.318 30.300 -0.061 0.000 1.174 36 R HN 0.999 9.136 8.270 -0.044 0.107 0.455 37 V N 7.114 127.107 119.914 0.131 0.000 2.495 37 V HA 0.503 4.842 4.120 0.146 -0.132 0.298 37 V C -2.659 173.599 176.094 0.273 0.000 1.031 37 V CA -2.184 60.252 62.300 0.226 0.000 0.871 37 V CB 2.950 34.957 31.823 0.307 0.000 0.988 37 V HN 0.478 8.769 8.190 0.169 0.000 0.432 38 S N 8.834 124.634 115.700 0.167 0.000 2.526 38 S HA 0.873 5.188 4.470 -0.542 -0.170 0.293 38 S C -1.459 173.226 174.600 0.141 0.000 1.092 38 S CA -0.978 57.161 58.200 -0.101 0.000 0.980 38 S CB 2.920 66.013 63.200 -0.178 0.000 1.048 38 S HN 0.215 8.619 8.310 0.157 0.000 0.483 39 W N -0.087 121.187 121.300 -0.043 0.000 2.975 39 W HA 0.468 5.124 4.660 -0.007 0.000 0.342 39 W C -1.964 174.540 176.519 -0.025 0.000 1.168 39 W CA -2.350 54.977 57.345 -0.029 0.000 1.141 39 W CB 1.934 31.375 29.460 -0.032 0.000 1.445 39 W HN 0.811 8.311 8.180 -1.134 0.000 0.560 40 V N 1.748 121.776 119.914 0.190 0.000 2.546 40 V HA 0.293 4.421 4.120 0.012 0.000 0.284 40 V C -1.500 174.700 176.094 0.177 0.000 1.050 40 V CA -3.206 59.156 62.300 0.102 0.000 0.981 40 V CB 2.156 34.034 31.823 0.092 0.000 0.990 40 V HN 0.005 8.350 8.190 0.259 0.000 0.474 41 P HA 0.300 4.894 4.420 0.290 0.000 0.272 41 P C -1.823 175.571 177.300 0.155 0.000 1.223 41 P CA -1.962 61.244 63.100 0.176 0.000 0.784 41 P CB -0.558 31.205 31.700 0.105 0.000 0.923 42 P HA 0.169 4.655 4.420 0.111 0.000 0.272 42 P C -1.535 175.814 177.300 0.082 0.000 1.223 42 P CA -1.599 61.572 63.100 0.118 0.000 0.784 42 P CB -0.876 30.892 31.700 0.114 0.000 0.923 43 P HA 0.054 4.500 4.420 0.044 0.000 0.272 43 P C -0.775 176.549 177.300 0.040 0.000 1.240 43 P CA -0.541 62.587 63.100 0.046 0.000 0.791 43 P CB 0.826 32.549 31.700 0.038 0.000 0.978 44 A N 0.154 122.993 122.820 0.032 0.000 1.901 44 A HA -0.146 4.192 4.320 0.029 0.000 0.210 44 A C 2.263 179.859 177.584 0.021 0.000 1.208 44 A CA 2.531 54.584 52.037 0.027 0.000 0.644 44 A CB -0.124 18.890 19.000 0.023 0.000 0.863 44 A HN 0.313 8.481 8.150 0.030 0.000 0.454 45 D N -0.607 119.805 120.400 0.020 0.000 2.154 45 D HA -0.245 4.404 4.640 0.014 0.000 0.190 45 D C 0.576 176.885 176.300 0.016 0.000 1.003 45 D CA 2.372 56.382 54.000 0.016 0.000 0.849 45 D CB -0.025 40.784 40.800 0.016 0.000 0.942 45 D HN 0.331 8.714 8.370 0.021 0.000 0.446 46 S N -4.158 111.553 115.700 0.018 0.000 2.312 46 S HA 0.063 4.542 4.470 0.014 0.000 0.211 46 S C -0.860 173.751 174.600 0.019 0.000 1.315 46 S CA -1.344 56.866 58.200 0.017 0.000 1.267 46 S CB 0.059 63.269 63.200 0.016 0.000 1.072 46 S HN -0.502 7.821 8.310 0.021 0.000 0.490 47 R N 3.118 123.630 120.500 0.020 0.000 2.357 47 R HA -0.110 4.305 4.340 0.029 -0.058 0.330 47 R C 0.415 176.724 176.300 0.015 0.000 1.102 47 R CA -0.522 55.592 56.100 0.022 0.000 0.974 47 R CB -0.987 29.328 30.300 0.024 0.000 1.002 47 R HN -0.763 7.466 8.270 0.018 0.052 0.463 48 N N 3.837 122.545 118.700 0.014 0.000 2.094 48 N HA -0.329 4.414 4.740 0.005 0.000 0.191 48 N C -1.082 174.428 175.510 0.001 0.000 1.023 48 N CA 2.266 55.319 53.050 0.005 0.000 0.857 48 N CB 0.619 39.108 38.487 0.003 0.000 1.013 48 N HN -0.230 8.161 8.380 0.019 0.000 0.426 49 G N -5.553 103.248 108.800 0.001 0.000 2.702 49 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.296 49 G HA3 -0.019 3.933 3.960 -0.014 0.000 0.296 49 G C -2.531 172.367 174.900 -0.003 0.000 1.463 49 G CA -0.811 44.286 45.100 -0.005 0.000 0.890 49 G HN -0.686 7.599 8.290 0.008 0.009 0.534 50 V N 2.007 121.920 119.914 -0.002 0.000 2.381 50 V HA 0.018 4.146 4.120 0.013 0.000 0.257 50 V C -0.247 175.836 176.094 -0.019 0.000 1.057 50 V CA -0.404 61.897 62.300 0.001 0.000 1.013 50 V CB 0.766 32.593 31.823 0.006 0.000 1.069 50 V HN 0.101 8.289 8.190 -0.003 0.000 0.484 51 I N 9.582 130.132 120.570 -0.033 0.000 2.978 51 I HA -0.222 4.019 4.170 -0.153 -0.163 0.293 51 I C 0.411 176.471 176.117 -0.095 0.000 1.218 51 I CA -0.062 61.164 61.300 -0.124 0.000 1.393 51 I CB -2.895 34.979 38.000 -0.210 0.000 1.394 51 I HN 0.035 8.243 8.210 -0.002 0.000 0.541 52 T N 7.406 121.905 114.554 -0.092 0.000 3.031 52 T HA 0.046 4.385 4.350 -0.019 0.000 0.254 52 T C -1.283 173.388 174.700 -0.048 0.000 1.060 52 T CA 0.892 62.965 62.100 -0.045 0.000 1.135 52 T CB 1.753 70.605 68.868 -0.026 0.000 0.896 52 T HN 0.364 8.545 8.240 -0.099 0.000 0.472 53 Q N -4.421 115.311 119.800 -0.113 0.000 2.522 53 Q HA 0.351 4.702 4.340 0.019 0.000 0.285 53 Q C -2.400 173.502 176.000 -0.164 0.000 0.982 53 Q CA -1.177 54.581 55.803 -0.074 0.000 0.805 53 Q CB 2.459 31.159 28.738 -0.063 0.000 1.457 53 Q HN -0.845 7.331 8.270 -0.158 0.000 0.394 54 Y N -0.146 120.203 120.300 0.081 0.000 2.429 54 Y HA 0.400 5.011 4.550 0.100 0.000 0.342 54 Y C -0.804 175.065 175.900 -0.053 0.000 1.004 54 Y CA -0.992 57.152 58.100 0.073 0.000 1.075 54 Y CB 3.483 42.074 38.460 0.217 0.000 1.214 54 Y HN -0.398 8.010 8.280 0.213 0.000 0.455 55 S N 0.980 116.749 115.700 0.116 0.000 2.473 55 S HA 0.352 4.765 4.470 -0.094 0.000 0.307 55 S C -1.551 173.023 174.600 -0.043 0.000 1.094 55 S CA -1.410 56.786 58.200 -0.006 0.000 1.070 55 S CB 1.957 65.195 63.200 0.063 0.000 1.019 55 S HN -0.054 8.371 8.310 0.191 0.000 0.480 56 V N 3.959 123.828 119.914 -0.075 0.000 2.823 56 V HA 0.643 4.927 4.120 0.003 -0.162 0.312 56 V C -1.765 174.398 176.094 0.114 0.000 1.072 56 V CA -1.797 60.504 62.300 0.002 0.000 0.937 56 V CB 3.723 35.548 31.823 0.004 0.000 1.013 56 V HN -0.286 7.827 8.190 -0.127 0.000 0.430 57 A N 2.847 125.808 122.820 0.235 0.000 2.572 57 A HA 0.830 5.369 4.320 0.162 -0.122 0.295 57 A C -2.462 175.388 177.584 0.444 0.000 1.072 57 A CA -1.261 50.937 52.037 0.269 0.000 0.691 57 A CB 3.738 22.871 19.000 0.223 0.000 1.291 57 A HN 0.157 8.455 8.150 0.247 0.000 0.404 58 Y N -5.229 115.267 120.300 0.326 0.000 2.544 58 Y HA 0.937 5.869 4.550 0.235 -0.241 0.342 58 Y C -2.412 173.735 175.900 0.411 0.000 1.062 58 Y CA -2.602 55.673 58.100 0.291 0.000 1.023 58 Y CB 3.564 42.102 38.460 0.129 0.000 1.308 58 Y HN 0.259 8.395 8.280 -0.240 0.000 0.457 59 E N 1.235 121.785 120.200 0.584 0.000 2.321 59 E HA 0.345 4.982 4.350 0.479 0.000 0.281 59 E C -2.191 174.643 176.600 0.390 0.000 0.910 59 E CA -1.289 55.414 56.400 0.505 0.000 0.770 59 E CB 4.505 34.474 29.700 0.449 0.000 1.225 59 E HN -0.176 8.496 8.360 0.519 0.000 0.417 60 A N 7.695 130.639 122.820 0.208 0.000 2.515 60 A HA -0.027 3.640 4.320 -1.312 -0.134 0.263 60 A C -0.603 176.860 177.584 -0.202 0.000 1.096 60 A CA 0.665 52.412 52.037 -0.483 0.000 0.769 60 A CB 0.035 18.784 19.000 -0.418 0.000 1.040 60 A HN 0.787 9.174 8.150 0.396 0.000 0.505 61 V N 4.440 124.216 119.914 -0.231 0.000 2.446 61 V HA -0.105 4.011 4.120 -0.007 0.000 0.244 61 V C -0.731 175.297 176.094 -0.111 0.000 1.039 61 V CA 1.941 64.187 62.300 -0.090 0.000 1.045 61 V CB 1.068 32.855 31.823 -0.060 0.000 0.681 61 V HN -0.294 7.673 8.190 -0.372 0.000 0.459 62 D N -1.460 118.833 120.400 -0.178 0.000 2.894 62 D HA 0.193 4.773 4.640 -0.100 0.000 0.273 62 D C -1.258 174.951 176.300 -0.152 0.000 1.328 62 D CA -0.655 53.259 54.000 -0.143 0.000 0.845 62 D CB -0.487 40.226 40.800 -0.145 0.000 1.072 62 D HN -0.513 7.702 8.370 -0.258 0.000 0.484 63 G N -1.241 107.469 108.800 -0.151 0.000 2.569 63 G HA2 0.242 4.153 3.960 -0.082 0.000 0.300 63 G HA3 0.242 4.120 3.960 -0.137 0.000 0.300 63 G C -0.397 174.481 174.900 -0.036 0.000 1.269 63 G CA -1.155 43.883 45.100 -0.103 0.000 0.959 63 G HN -0.850 7.280 8.290 -0.150 0.070 0.478 64 E N -0.014 120.186 120.200 -0.000 0.000 2.058 64 E HA -0.297 4.058 4.350 0.009 0.000 0.194 64 E C 0.224 176.846 176.600 0.036 0.000 0.997 64 E CA 1.862 58.274 56.400 0.019 0.000 0.801 64 E CB 0.207 29.926 29.700 0.032 0.000 0.746 64 E HN 0.255 8.618 8.360 0.006 0.000 0.450 65 D N -1.756 118.681 120.400 0.062 0.000 2.336 65 D HA -0.017 4.669 4.640 0.078 0.000 0.249 65 D C -0.321 176.037 176.300 0.097 0.000 1.213 65 D CA 0.259 54.315 54.000 0.092 0.000 0.870 65 D CB 0.341 41.224 40.800 0.138 0.000 1.076 65 D HN -0.073 8.338 8.370 0.069 0.000 0.483 66 R N 5.069 125.616 120.500 0.079 0.000 2.515 66 R HA 0.223 4.612 4.340 0.081 0.000 0.294 66 R C -0.218 176.141 176.300 0.099 0.000 1.021 66 R CA -1.504 54.642 56.100 0.077 0.000 1.081 66 R CB -0.253 30.073 30.300 0.044 0.000 1.263 66 R HN 0.010 8.319 8.270 0.066 0.000 0.557 67 G N -0.137 108.743 108.800 0.134 0.000 2.351 67 G HA2 -0.002 3.994 3.960 0.060 0.000 0.287 67 G HA3 -0.002 4.038 3.960 0.133 0.000 0.287 67 G C -1.473 173.535 174.900 0.180 0.000 1.159 67 G CA -0.567 44.607 45.100 0.123 0.000 0.929 67 G HN -0.582 7.915 8.290 0.153 -0.114 0.435 68 R N 6.470 127.019 120.500 0.081 0.000 2.234 68 R HA 0.128 4.741 4.340 0.150 -0.183 0.324 68 R C -0.719 175.533 176.300 -0.079 0.000 1.054 68 R CA -0.239 55.901 56.100 0.066 0.000 0.912 68 R CB 0.526 30.851 30.300 0.041 0.000 1.030 68 R HN 0.193 8.481 8.270 0.029 0.000 0.455 69 H N 7.309 126.128 119.070 -0.419 0.000 2.488 69 H HA 0.156 4.553 4.556 -0.265 0.000 0.347 69 H C -1.207 173.871 175.328 -0.417 0.000 1.174 69 H CA -0.728 55.005 56.048 -0.524 0.000 1.307 69 H CB 2.857 32.072 29.762 -0.911 0.000 1.517 69 H HN 0.663 8.776 8.280 -0.278 0.000 0.554 70 V N 1.117 120.964 119.914 -0.112 0.000 2.623 70 V HA 0.322 4.601 4.120 -0.010 -0.164 0.304 70 V C -1.174 174.930 176.094 0.016 0.000 1.054 70 V CA -1.404 60.874 62.300 -0.037 0.000 0.882 70 V CB 3.021 34.810 31.823 -0.057 0.000 1.002 70 V HN 0.143 8.277 8.190 -0.093 0.000 0.424 71 V N 7.599 127.526 119.914 0.021 0.000 2.498 71 V HA -0.027 4.120 4.120 0.044 0.000 0.279 71 V C -0.877 175.123 176.094 -0.157 0.000 1.048 71 V CA -0.262 62.004 62.300 -0.056 0.000 0.967 71 V CB 0.784 32.457 31.823 -0.250 0.000 0.988 71 V HN 0.910 9.012 8.190 0.033 0.109 0.473 72 D N 6.771 127.097 120.400 -0.124 0.000 2.457 72 D HA 0.095 4.638 4.640 -0.161 0.000 0.240 72 D C 0.417 176.645 176.300 -0.119 0.000 1.041 72 D CA -0.479 53.445 54.000 -0.127 0.000 0.861 72 D CB 2.767 43.521 40.800 -0.076 0.000 1.394 72 D HN 0.172 8.507 8.370 -0.059 0.000 0.473 73 G N 0.099 108.834 108.800 -0.109 0.000 2.370 73 G HA2 -0.403 3.537 3.960 -0.034 0.000 0.268 73 G HA3 -0.403 3.549 3.960 -0.013 0.000 0.268 73 G C -1.058 173.805 174.900 -0.063 0.000 1.122 73 G CA -0.057 45.012 45.100 -0.052 0.000 0.963 73 G HN 0.345 8.562 8.290 -0.121 0.000 0.500 74 I N 0.151 120.662 120.570 -0.099 0.000 2.354 74 I HA 0.085 4.231 4.170 -0.040 0.000 0.292 74 I C -0.033 176.178 176.117 0.156 0.000 0.989 74 I CA -0.988 60.281 61.300 -0.051 0.000 1.188 74 I CB 1.522 39.406 38.000 -0.195 0.000 1.342 74 I HN -0.213 7.938 8.210 -0.099 0.000 0.457 75 S N 6.060 121.924 115.700 0.274 0.000 2.549 75 S HA 0.025 4.612 4.470 0.195 0.000 0.286 75 S C 1.307 176.120 174.600 0.356 0.000 1.314 75 S CA 0.922 59.292 58.200 0.282 0.000 1.062 75 S CB 0.710 64.105 63.200 0.324 0.000 0.865 75 S HN 0.553 9.064 8.310 0.334 0.000 0.498 76 R N 4.232 124.895 120.500 0.272 0.000 2.237 76 R HA -0.214 4.463 4.340 0.562 0.000 0.219 76 R C 0.200 176.720 176.300 0.367 0.000 1.080 76 R CA 2.152 58.461 56.100 0.348 0.000 0.995 76 R CB -0.265 30.118 30.300 0.138 0.000 0.875 76 R HN 0.609 8.987 8.270 0.180 0.000 0.462 77 E N -2.795 117.515 120.200 0.183 0.000 2.502 77 E HA -0.077 4.314 4.350 0.069 0.000 0.194 77 E C -1.039 175.508 176.600 -0.089 0.000 1.062 77 E CA 0.561 56.978 56.400 0.027 0.000 0.867 77 E CB -0.210 29.442 29.700 -0.079 0.000 0.888 77 E HN -0.016 8.395 8.360 0.160 0.045 0.510 78 H N 0.112 119.270 119.070 0.147 0.000 2.673 78 H HA 0.254 4.783 4.556 -0.045 0.000 0.293 78 H C -0.447 174.777 175.328 -0.173 0.000 1.065 78 H CA -1.059 55.010 56.048 0.035 0.000 1.236 78 H CB 0.213 30.078 29.762 0.171 0.000 1.389 78 H HN -0.597 7.682 8.280 0.329 0.199 0.481 79 S N 3.004 118.445 115.700 -0.431 0.000 2.754 79 S HA -0.014 3.612 4.470 -1.406 0.000 0.223 79 S C -0.928 172.174 174.600 -2.497 0.000 0.951 79 S CA 0.265 57.616 58.200 -1.415 0.000 0.954 79 S CB 0.445 63.025 63.200 -1.034 0.000 0.780 79 S HN 0.224 8.360 8.310 -0.291 0.000 0.509 80 S N -1.597 113.364 115.700 -1.233 0.000 2.579 80 S HA 0.844 4.723 4.470 -1.290 -0.184 0.272 80 S C -1.892 172.756 174.600 0.080 0.000 1.141 80 S CA -0.829 56.905 58.200 -0.776 0.000 0.843 80 S CB 3.148 66.100 63.200 -0.413 0.000 1.122 80 S HN -0.714 7.173 8.310 -0.499 0.124 0.468 81 W N 0.025 121.345 121.300 0.034 0.000 3.167 81 W HA 0.238 4.882 4.660 -0.027 0.000 0.324 81 W C -2.514 174.012 176.519 0.011 0.000 1.230 81 W CA -0.389 56.998 57.345 0.070 0.000 1.184 81 W CB 4.252 33.846 29.460 0.223 0.000 1.414 81 W HN 0.631 8.993 8.180 0.303 0.000 0.551 82 D N 3.205 123.193 120.400 -0.686 0.000 2.460 82 D HA 0.578 5.274 4.640 -0.238 -0.199 0.232 82 D C -1.161 174.868 176.300 -0.451 0.000 1.079 82 D CA -1.114 52.605 54.000 -0.467 0.000 0.864 82 D CB 0.707 41.233 40.800 -0.458 0.000 1.048 82 D HN -0.111 7.369 8.370 -1.485 0.000 0.523 83 L N 3.352 124.456 121.223 -0.199 0.000 2.416 83 L HA 0.073 4.374 4.340 -0.065 0.000 0.272 83 L C -0.603 176.091 176.870 -0.293 0.000 1.161 83 L CA 0.302 55.008 54.840 -0.223 0.000 0.845 83 L CB 0.478 42.282 42.059 -0.425 0.000 1.119 83 L HN 0.459 8.530 8.230 -0.127 0.083 0.464 84 V N -2.821 116.944 119.914 -0.248 0.000 2.623 84 V HA 0.664 4.796 4.120 -0.222 -0.146 0.304 84 V C -0.210 175.777 176.094 -0.179 0.000 1.054 84 V CA -2.397 59.782 62.300 -0.201 0.000 0.882 84 V CB 2.800 34.541 31.823 -0.137 0.000 1.002 84 V HN -0.160 7.923 8.190 -0.179 0.000 0.424 85 G N 6.848 115.535 108.800 -0.188 0.000 2.756 85 G HA2 -0.179 3.727 3.960 -0.090 0.000 0.151 85 G HA3 -0.179 3.720 3.960 -0.101 0.000 0.151 85 G C -1.476 173.308 174.900 -0.193 0.000 1.071 85 G CA -0.166 44.851 45.100 -0.139 0.000 0.881 85 G HN 0.089 8.261 8.290 -0.197 0.000 0.517 86 L N -3.409 117.680 121.223 -0.224 0.000 2.250 86 L HA 0.221 4.434 4.340 -0.211 0.000 0.252 86 L C -1.325 175.506 176.870 -0.064 0.000 1.054 86 L CA -2.137 52.536 54.840 -0.277 0.000 0.856 86 L CB 2.222 43.866 42.059 -0.692 0.000 1.443 86 L HN -0.759 7.355 8.230 -0.193 0.000 0.427 87 E N 0.372 120.639 120.200 0.111 0.000 2.349 87 E HA 0.034 4.457 4.350 0.123 0.000 0.262 87 E C -0.904 175.806 176.600 0.182 0.000 1.088 87 E CA -1.012 55.503 56.400 0.191 0.000 0.899 87 E CB 1.839 31.704 29.700 0.275 0.000 1.044 87 E HN -0.160 8.327 8.360 0.211 0.000 0.420 88 K N 2.771 123.268 120.400 0.161 0.000 2.143 88 K HA 0.148 4.774 4.320 0.151 -0.216 0.272 88 K C -0.503 176.280 176.600 0.305 0.000 1.001 88 K CA -0.373 56.020 56.287 0.178 0.000 0.915 88 K CB 0.817 33.389 32.500 0.119 0.000 1.047 88 K HN 0.294 8.630 8.250 0.144 0.000 0.458 89 W N 1.651 122.979 121.300 0.048 0.000 5.563 89 W HA -0.371 4.573 4.660 0.033 -0.265 0.396 89 W C -1.710 174.838 176.519 0.048 0.000 1.519 89 W CA 1.171 58.539 57.345 0.039 0.000 0.953 89 W CB -2.028 27.446 29.460 0.023 0.000 2.691 89 W HN 0.260 8.625 8.180 0.308 0.000 1.444 90 T N 0.094 114.735 114.554 0.145 0.000 2.952 90 T HA 0.306 4.581 4.350 -0.126 0.000 0.305 90 T C -1.657 173.068 174.700 0.041 0.000 1.064 90 T CA -0.900 61.211 62.100 0.018 0.000 1.008 90 T CB 3.087 71.992 68.868 0.062 0.000 1.078 90 T HN -0.170 8.207 8.240 0.228 0.000 0.459 91 E N 5.283 125.412 120.200 -0.118 0.000 2.366 91 E HA 0.308 4.930 4.350 0.022 -0.259 0.266 91 E C -1.078 175.395 176.600 -0.210 0.000 1.051 91 E CA -0.122 56.227 56.400 -0.085 0.000 0.884 91 E CB 1.227 30.857 29.700 -0.118 0.000 1.006 91 E HN 0.385 8.635 8.360 -0.183 0.000 0.417 92 Y N 1.599 121.876 120.300 -0.039 0.000 2.470 92 Y HA 0.182 4.849 4.550 0.003 -0.115 0.341 92 Y C -1.090 174.730 175.900 -0.133 0.000 1.021 92 Y CA -0.430 57.651 58.100 -0.032 0.000 1.025 92 Y CB 4.474 42.938 38.460 0.008 0.000 1.266 92 Y HN -0.354 7.992 8.280 0.110 0.000 0.448 93 R N 2.515 122.960 120.500 -0.091 0.000 2.204 93 R HA 0.209 4.263 4.340 -0.477 0.000 0.341 93 R C -1.621 174.136 176.300 -0.906 0.000 1.035 93 R CA -0.777 54.963 56.100 -0.601 0.000 0.887 93 R CB 0.872 30.691 30.300 -0.801 0.000 1.114 93 R HN 0.128 8.414 8.270 0.025 0.000 0.473 94 V N 4.995 124.530 119.914 -0.633 0.000 2.407 94 V HA 0.515 4.801 4.120 -0.095 -0.223 0.278 94 V C -0.978 174.834 176.094 -0.471 0.000 1.037 94 V CA -0.990 61.110 62.300 -0.332 0.000 0.900 94 V CB 1.043 32.827 31.823 -0.065 0.000 0.983 94 V HN -0.069 7.829 8.190 -0.486 0.000 0.459 95 W N 7.048 128.396 121.300 0.080 0.000 2.424 95 W HA 0.239 4.905 4.660 0.010 0.000 0.318 95 W C -1.900 174.595 176.519 -0.041 0.000 1.016 95 W CA -1.325 56.030 57.345 0.017 0.000 1.268 95 W CB 2.037 31.505 29.460 0.012 0.000 1.297 95 W HN 1.095 9.340 8.180 0.304 0.116 0.428 96 V N 4.572 124.511 119.914 0.041 0.000 2.459 96 V HA 0.846 5.084 4.120 -0.142 -0.203 0.295 96 V C -1.846 174.132 176.094 -0.194 0.000 1.029 96 V CA -2.945 59.237 62.300 -0.198 0.000 0.874 96 V CB 3.038 34.512 31.823 -0.582 0.000 0.985 96 V HN -0.350 7.861 8.190 0.035 0.000 0.438 97 R N 5.362 125.768 120.500 -0.155 0.000 2.905 97 R HA 0.463 4.734 4.340 -0.114 0.000 0.260 97 R C -2.277 174.000 176.300 -0.037 0.000 1.086 97 R CA -2.816 53.222 56.100 -0.104 0.000 0.978 97 R CB 3.210 33.451 30.300 -0.097 0.000 1.215 97 R HN 0.579 8.774 8.270 -0.126 0.000 0.480 98 A N -0.788 121.970 122.820 -0.102 0.000 2.330 98 A HA 0.465 4.642 4.320 -0.238 0.000 0.313 98 A C -2.015 175.408 177.584 -0.268 0.000 1.124 98 A CA -1.235 50.697 52.037 -0.175 0.000 0.774 98 A CB 2.511 21.452 19.000 -0.099 0.000 1.198 98 A HN 0.506 8.568 8.150 -0.146 0.000 0.465 99 H N 3.789 122.717 119.070 -0.238 0.000 2.463 99 H HA 0.456 4.944 4.556 -0.114 0.000 0.332 99 H C 0.009 175.246 175.328 -0.152 0.000 1.127 99 H CA -0.408 55.547 56.048 -0.155 0.000 1.238 99 H CB 2.460 32.147 29.762 -0.126 0.000 1.478 99 H HN 0.247 8.473 8.280 -0.089 0.000 0.499 100 T N -1.105 113.446 114.554 -0.006 0.000 2.926 100 T HA 0.393 4.722 4.350 -0.035 0.000 0.289 100 T C 0.308 175.007 174.700 -0.002 0.000 1.054 100 T CA -2.447 59.639 62.100 -0.023 0.000 1.015 100 T CB 2.144 70.990 68.868 -0.036 0.000 1.167 100 T HN 0.034 8.267 8.240 -0.012 0.000 0.526 101 D N 0.107 120.502 120.400 -0.008 0.000 2.378 101 D HA -0.163 4.476 4.640 -0.001 0.000 0.222 101 D C 0.981 177.279 176.300 -0.004 0.000 0.980 101 D CA 2.135 56.133 54.000 -0.004 0.000 0.907 101 D CB 0.224 41.021 40.800 -0.005 0.000 0.899 101 D HN 0.469 8.831 8.370 -0.013 0.000 0.527 102 V N -7.889 112.021 119.914 -0.007 0.000 3.125 102 V HA 0.149 4.264 4.120 -0.007 0.000 0.249 102 V C 0.151 176.239 176.094 -0.010 0.000 1.113 102 V CA -0.096 62.199 62.300 -0.009 0.000 1.106 102 V CB 1.445 33.260 31.823 -0.013 0.000 0.768 102 V HN -0.569 7.530 8.190 -0.011 0.084 0.468 103 G N -0.325 108.469 108.800 -0.009 0.000 2.339 103 G HA2 0.108 4.075 3.960 0.011 0.000 0.302 103 G HA3 0.108 4.058 3.960 -0.018 0.000 0.302 103 G C -3.452 171.434 174.900 -0.022 0.000 1.425 103 G CA -0.427 44.669 45.100 -0.006 0.000 0.899 103 G HN -0.763 7.409 8.290 -0.008 0.112 0.619 104 P HA 0.038 4.312 4.420 -0.243 0.000 0.273 104 P C -0.824 176.308 177.300 -0.279 0.000 1.250 104 P CA -0.562 62.445 63.100 -0.156 0.000 0.793 104 P CB 0.685 32.386 31.700 0.001 0.000 1.011 105 G N -2.565 105.938 108.800 -0.496 0.000 2.498 105 G HA2 0.403 4.248 3.960 -0.191 0.000 0.312 105 G HA3 0.403 4.296 3.960 -0.289 -0.107 0.312 105 G C -2.519 172.243 174.900 -0.230 0.000 1.230 105 G CA -2.611 42.312 45.100 -0.294 0.000 0.968 105 G HN -0.114 7.602 8.290 -0.957 0.000 0.481 106 P HA 0.108 4.473 4.420 -0.091 0.000 0.272 106 P C -0.856 176.403 177.300 -0.068 0.000 1.230 106 P CA -0.892 62.155 63.100 -0.089 0.000 0.788 106 P CB 0.893 32.558 31.700 -0.058 0.000 0.949 107 E N -0.227 119.947 120.200 -0.043 0.000 2.442 107 E HA -0.145 4.217 4.350 0.021 0.000 0.260 107 E C -0.071 176.567 176.600 0.064 0.000 1.148 107 E CA 0.949 57.361 56.400 0.020 0.000 0.976 107 E CB 0.127 29.829 29.700 0.004 0.000 0.967 107 E HN 0.135 8.459 8.360 -0.061 0.000 0.454 108 S N 0.380 116.151 115.700 0.118 0.000 2.767 108 S HA 0.118 4.628 4.470 0.067 0.000 0.300 108 S C -0.005 174.686 174.600 0.151 0.000 1.123 108 S CA -1.328 56.928 58.200 0.095 0.000 0.992 108 S CB 2.266 65.489 63.200 0.038 0.000 1.138 108 S HN -0.110 8.296 8.310 0.160 0.000 0.550 109 S N 0.701 116.459 115.700 0.096 0.000 2.509 109 S HA -0.022 4.516 4.470 0.113 0.000 0.287 109 S C -1.060 173.562 174.600 0.038 0.000 1.248 109 S CA -1.337 56.913 58.200 0.085 0.000 1.089 109 S CB 0.584 63.818 63.200 0.057 0.000 0.900 109 S HN 0.227 8.581 8.310 0.074 0.000 0.496 110 P HA 0.047 4.440 4.420 -0.401 -0.213 0.271 110 P C -1.174 176.032 177.300 -0.156 0.000 1.216 110 P CA -0.722 62.236 63.100 -0.236 0.000 0.771 110 P CB 0.878 32.405 31.700 -0.288 0.000 0.864 111 V N 3.584 123.390 119.914 -0.181 0.000 2.357 111 V HA 0.104 4.187 4.120 -0.063 0.000 0.284 111 V C -0.921 175.110 176.094 -0.106 0.000 1.018 111 V CA -0.895 61.348 62.300 -0.095 0.000 0.841 111 V CB 0.867 32.664 31.823 -0.043 0.000 0.991 111 V HN -0.141 7.899 8.190 -0.250 0.000 0.437 112 L N 7.900 129.080 121.223 -0.073 0.000 2.369 112 L HA 0.020 4.456 4.340 -0.077 -0.143 0.279 112 L C 0.097 176.952 176.870 -0.026 0.000 1.108 112 L CA -0.352 54.454 54.840 -0.058 0.000 0.852 112 L CB -0.312 41.718 42.059 -0.047 0.000 1.169 112 L HN 0.284 8.481 8.230 -0.056 0.000 0.452 113 V N 0.902 120.813 119.914 -0.005 0.000 2.540 113 V HA 0.403 4.530 4.120 0.012 0.000 0.302 113 V C -1.464 174.658 176.094 0.047 0.000 1.035 113 V CA -2.399 59.913 62.300 0.019 0.000 0.873 113 V CB 2.905 34.740 31.823 0.020 0.000 0.992 113 V HN -0.263 7.926 8.190 -0.002 0.000 0.428 114 R N 7.763 128.291 120.500 0.046 0.000 2.215 114 R HA 0.227 4.606 4.340 0.064 0.000 0.337 114 R C 0.083 176.455 176.300 0.121 0.000 1.010 114 R CA -1.338 54.802 56.100 0.066 0.000 0.871 114 R CB 0.324 30.641 30.300 0.029 0.000 1.134 114 R HN 0.455 8.747 8.270 0.037 0.000 0.477 115 T N 5.903 120.546 114.554 0.148 0.000 2.855 115 T HA -0.229 4.174 4.350 0.089 0.000 0.322 115 T C 0.298 175.123 174.700 0.208 0.000 1.088 115 T CA 1.236 63.422 62.100 0.142 0.000 1.104 115 T CB 0.538 69.485 68.868 0.132 0.000 0.996 115 T HN -0.186 8.153 8.240 0.164 0.000 0.549 116 D N 1.053 121.527 120.400 0.124 0.000 2.429 116 D HA -0.313 4.385 4.640 0.096 0.000 0.233 116 D C -0.604 175.745 176.300 0.083 0.000 1.202 116 D CA 1.781 55.833 54.000 0.086 0.000 0.879 116 D CB 1.624 42.429 40.800 0.009 0.000 1.212 116 D HN -0.050 8.365 8.370 0.075 0.000 0.465 117 E N 0.639 120.735 120.200 -0.172 0.000 2.242 117 E HA -0.037 3.921 4.350 -0.653 0.000 0.275 117 E C -1.302 175.029 176.600 -0.448 0.000 1.002 117 E CA -0.130 55.834 56.400 -0.727 0.000 0.841 117 E CB 1.938 30.712 29.700 -1.542 0.000 1.109 117 E HN 0.060 8.331 8.360 -0.148 0.000 0.394 118 D N 2.663 122.821 120.400 -0.403 0.000 2.290 118 D HA -0.064 4.473 4.640 -0.172 0.000 0.224 118 D C 0.467 176.609 176.300 -0.264 0.000 0.967 118 D CA 1.003 54.869 54.000 -0.224 0.000 0.893 118 D CB 0.596 41.341 40.800 -0.092 0.000 1.037 118 D HN 0.170 8.270 8.370 -0.450 0.000 0.477 119 V N -1.664 118.043 119.914 -0.345 0.000 2.872 119 V HA 0.060 4.081 4.120 -0.165 0.000 0.307 119 V C -1.170 174.748 176.094 -0.294 0.000 1.072 119 V CA -1.428 60.709 62.300 -0.273 0.000 1.148 119 V CB -0.001 31.677 31.823 -0.243 0.000 0.954 119 V HN -0.613 7.331 8.190 -0.411 0.000 0.490 120 P HA 0.011 4.343 4.420 -0.146 0.000 0.239 120 P C -0.969 176.251 177.300 -0.134 0.000 1.184 120 P CA 0.379 63.395 63.100 -0.140 0.000 0.760 120 P CB 0.360 32.009 31.700 -0.086 0.000 0.884 121 S N -0.247 115.351 115.700 -0.169 0.000 2.465 121 S HA 0.044 4.481 4.470 -0.055 0.000 0.279 121 S C -0.257 174.271 174.600 -0.120 0.000 1.201 121 S CA -0.792 57.348 58.200 -0.100 0.000 1.053 121 S CB 0.674 63.855 63.200 -0.030 0.000 0.953 121 S HN -0.519 7.543 8.310 -0.223 0.114 0.488 122 G N 5.021 113.800 108.800 -0.036 0.000 2.507 122 G HA2 0.250 4.371 3.960 -0.036 0.000 0.271 122 G HA3 0.250 4.215 3.960 0.007 0.000 0.271 122 G C -2.230 172.742 174.900 0.120 0.000 1.189 122 G CA -1.767 43.339 45.100 0.009 0.000 0.859 122 G HN 0.077 8.354 8.290 -0.022 0.000 0.542 123 P HA 0.235 4.823 4.420 0.281 0.000 0.273 123 P C -1.806 175.563 177.300 0.114 0.000 1.250 123 P CA -1.105 62.123 63.100 0.212 0.000 0.793 123 P CB -0.453 31.380 31.700 0.222 0.000 1.011 124 P HA 0.091 4.542 4.420 0.051 0.000 0.272 124 P C -1.518 175.808 177.300 0.043 0.000 1.240 124 P CA -0.184 62.949 63.100 0.054 0.000 0.791 124 P CB 1.089 32.812 31.700 0.039 0.000 0.978 125 R N 0.989 121.508 120.500 0.031 0.000 2.358 125 R HA 0.135 4.491 4.340 0.027 0.000 0.309 125 R C -0.738 175.573 176.300 0.018 0.000 1.026 125 R CA -0.314 55.800 56.100 0.024 0.000 0.909 125 R CB 0.493 30.806 30.300 0.022 0.000 1.153 125 R HN 0.143 8.430 8.270 0.029 0.000 0.515 126 K N 5.919 126.329 120.400 0.016 0.000 2.264 126 K HA 0.015 4.342 4.320 0.011 0.000 0.277 126 K C -0.509 176.097 176.600 0.010 0.000 1.067 126 K CA -0.675 55.619 56.287 0.011 0.000 0.900 126 K CB 0.310 32.815 32.500 0.009 0.000 1.124 126 K HN 0.172 8.432 8.250 0.018 0.000 0.469 127 V N 2.679 122.599 119.914 0.009 0.000 2.953 127 V HA 0.137 4.262 4.120 0.008 0.000 0.304 127 V C -0.909 175.189 176.094 0.006 0.000 1.073 127 V CA -0.243 62.061 62.300 0.008 0.000 1.064 127 V CB 1.408 33.235 31.823 0.007 0.000 1.047 127 V HN 0.252 8.447 8.190 0.009 0.000 0.478 128 E N 4.107 124.311 120.200 0.006 0.000 2.431 128 E HA 0.104 4.457 4.350 0.005 0.000 0.287 128 E C -1.701 174.902 176.600 0.005 0.000 1.032 128 E CA -0.348 56.055 56.400 0.005 0.000 0.839 128 E CB 1.639 31.342 29.700 0.005 0.000 1.218 128 E HN -0.048 8.316 8.360 0.006 0.000 0.424 129 S N 3.531 119.234 115.700 0.005 0.000 2.586 129 S HA 0.263 4.736 4.470 0.004 0.000 0.274 129 S C -0.400 174.202 174.600 0.004 0.000 1.281 129 S CA -0.140 58.062 58.200 0.004 0.000 1.035 129 S CB 0.883 64.085 63.200 0.004 0.000 0.962 129 S HN 0.216 8.529 8.310 0.004 0.000 0.512 130 G N 2.189 110.992 108.800 0.004 0.000 2.335 130 G HA2 0.258 4.221 3.960 0.005 0.000 0.316 130 G HA3 0.258 4.221 3.960 0.005 0.000 0.316 130 G C -1.454 173.449 174.900 0.004 0.000 1.129 130 G CA -1.680 43.423 45.100 0.005 0.000 0.899 130 G HN 0.245 8.537 8.290 0.004 0.000 0.448 131 P HA 0.140 4.563 4.420 0.004 0.000 0.288 131 P C -0.816 176.487 177.300 0.004 0.000 1.291 131 P CA -0.759 62.343 63.100 0.004 0.000 0.766 131 P CB 1.255 32.958 31.700 0.004 0.000 1.242 132 S N -0.489 115.214 115.700 0.004 0.000 2.416 132 S HA 0.011 4.483 4.470 0.004 0.000 0.287 132 S C -0.205 174.398 174.600 0.005 0.000 1.139 132 S CA 0.112 58.315 58.200 0.004 0.000 1.058 132 S CB 0.180 63.382 63.200 0.004 0.000 0.967 132 S HN -0.109 8.204 8.310 0.004 0.000 0.495 133 S N 4.195 119.898 115.700 0.005 0.000 2.607 133 S HA 0.243 4.716 4.470 0.006 0.000 0.303 133 S C 0.061 174.664 174.600 0.006 0.000 1.086 133 S CA -0.303 57.900 58.200 0.006 0.000 0.995 133 S CB 1.229 64.433 63.200 0.006 0.000 1.084 133 S HN 0.272 8.584 8.310 0.005 0.000 0.507 134 G N 0.000 108.804 108.800 0.006 0.000 5.446 134 G HA2 0.000 nan 3.960 nan 0.000 0.244 134 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 134 G CA 0.000 45.104 45.100 0.006 0.000 0.502 134 G HN 0.000 8.294 8.290 0.007 0.000 0.925