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 1r5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPSKDC GSPKYAYFNG CSSPTAPLSP MSPPGYKLVT GDRNNSSCRN DATA SEQUENCE YNKQASEQNW ANYSAEQNRM GQAGSTISNS HAQPFDFPDD NQNAKKVAAG DATA SEQUENCE HELQPLAIVD QRPSSRASSR ASSRPRPDDL EI 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 -0.002 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 P HA 0.069 4.486 4.420 -0.005 0.000 0.231 2 P C -0.852 176.445 177.300 -0.005 0.000 1.756 2 P CA -0.461 62.636 63.100 -0.005 0.000 0.990 2 P CB -1.594 30.103 31.700 -0.006 0.000 1.973 3 L N -2.096 119.125 121.223 -0.004 0.000 2.640 3 L HA -0.201 4.137 4.340 -0.003 0.000 0.280 3 L C -0.301 176.567 176.870 -0.004 0.000 1.229 3 L CA 1.284 56.122 54.840 -0.003 0.000 0.919 3 L CB -0.043 42.015 42.059 -0.003 0.000 1.168 3 L HN -0.114 8.043 8.230 -0.003 0.071 0.496 4 G N 5.493 114.290 108.800 -0.004 0.000 3.645 4 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.122 4 G HA3 -0.009 3.947 3.960 -0.006 0.000 0.122 4 G C -1.133 173.764 174.900 -0.005 0.000 1.252 4 G CA 0.060 45.157 45.100 -0.005 0.000 1.225 4 G HN 0.452 8.739 8.290 -0.004 0.000 0.541 5 S N 1.582 117.278 115.700 -0.005 0.000 2.252 5 S HA 0.427 4.895 4.470 -0.004 0.000 0.187 5 S C -1.473 173.124 174.600 -0.004 0.000 1.587 5 S CA -2.061 56.136 58.200 -0.005 0.000 1.215 5 S CB 0.546 63.743 63.200 -0.005 0.000 1.085 5 S HN 0.041 8.347 8.310 -0.007 0.000 0.466 6 P HA 0.181 4.599 4.420 -0.003 0.000 0.237 6 P C -1.133 176.166 177.300 -0.002 0.000 1.723 6 P CA -0.038 63.061 63.100 -0.003 0.000 0.882 6 P CB -1.510 30.189 31.700 -0.002 0.000 1.810 7 S N -0.764 114.935 115.700 -0.002 0.000 2.787 7 S HA 0.050 4.520 4.470 -0.001 0.000 0.255 7 S C -0.408 174.192 174.600 0.001 0.000 1.051 7 S CA -0.442 57.758 58.200 -0.001 0.000 1.124 7 S CB 0.714 63.913 63.200 -0.001 0.000 1.104 7 S HN -0.158 8.051 8.310 -0.002 0.100 0.623 8 K N 0.761 121.161 120.400 0.000 0.000 3.016 8 K HA -0.349 3.970 4.320 -0.002 0.000 0.262 8 K C -1.341 175.263 176.600 0.006 0.000 1.043 8 K CA 1.360 57.648 56.287 0.003 0.000 0.761 8 K CB -2.365 30.140 32.500 0.007 0.000 1.230 8 K HN -0.521 7.728 8.250 -0.002 0.000 0.485 9 D N -6.286 114.116 120.400 0.003 0.000 2.983 9 D HA -0.368 4.275 4.640 0.004 0.000 0.225 9 D C -0.281 176.024 176.300 0.008 0.000 1.174 9 D CA 1.080 55.084 54.000 0.006 0.000 0.831 9 D CB -1.092 39.714 40.800 0.010 0.000 1.104 9 D HN 0.214 8.557 8.370 0.001 0.028 0.421 10 C N -0.545 118.759 119.300 0.005 0.000 2.091 10 C HA -0.493 4.006 4.460 0.002 -0.037 0.237 10 C C 1.003 175.996 174.990 0.006 0.000 0.957 10 C CA 1.369 60.390 59.018 0.004 0.000 2.999 10 C CB -1.322 26.420 27.740 0.002 0.000 1.741 10 C HN 0.457 8.517 8.230 0.004 0.172 0.308 11 G N 5.348 114.150 108.800 0.004 0.000 2.135 11 G HA2 -0.371 3.585 3.960 -0.006 0.000 0.183 11 G HA3 -0.371 3.591 3.960 0.003 0.000 0.183 11 G C -1.800 173.110 174.900 0.016 0.000 1.004 11 G CA -0.178 44.924 45.100 0.003 0.000 0.677 11 G HN 0.549 8.841 8.290 0.003 0.000 0.512 12 S N -1.399 114.314 115.700 0.023 0.000 3.547 12 S HA -0.291 4.234 4.470 0.036 -0.033 0.832 12 S C -1.201 173.439 174.600 0.067 0.000 1.254 12 S CA 0.352 58.579 58.200 0.045 0.000 0.991 12 S CB -0.374 62.862 63.200 0.059 0.000 0.544 12 S HN -0.754 7.565 8.310 0.015 0.000 0.369 13 P HA -0.236 4.206 4.420 0.036 0.000 0.214 13 P C -0.569 176.831 177.300 0.166 0.000 1.172 13 P CA 2.020 65.167 63.100 0.079 0.000 0.925 13 P CB 0.452 32.148 31.700 -0.007 0.000 0.793 14 K N -7.526 113.053 120.400 0.299 0.000 3.095 14 K HA 0.052 4.476 4.320 0.174 0.000 0.220 14 K C -0.416 176.334 176.600 0.251 0.000 1.926 14 K CA 0.584 57.036 56.287 0.275 0.000 1.367 14 K CB -0.016 32.690 32.500 0.343 0.000 2.243 14 K HN -0.412 8.068 8.250 0.383 0.000 0.554 15 Y N -1.730 118.677 120.300 0.178 0.000 2.972 15 Y HA 0.069 4.659 4.550 0.067 0.000 0.229 15 Y C -0.790 175.206 175.900 0.160 0.000 0.980 15 Y CA 1.667 59.817 58.100 0.083 0.000 1.475 15 Y CB 1.549 39.985 38.460 -0.040 0.000 1.459 15 Y HN -0.556 8.054 8.280 0.550 0.000 0.460 16 A N -3.756 119.462 122.820 0.663 0.000 2.031 16 A HA -0.071 4.509 4.320 0.435 0.000 0.159 16 A C -1.507 176.483 177.584 0.676 0.000 2.021 16 A CA 0.174 52.569 52.037 0.597 0.000 1.557 16 A CB 0.287 19.628 19.000 0.569 0.000 1.617 16 A HN -0.262 8.206 8.150 0.530 0.000 0.297 17 Y N -4.360 116.123 120.300 0.305 0.000 4.079 17 Y HA -0.323 4.208 4.550 -0.030 0.000 0.223 17 Y C -0.827 175.113 175.900 0.067 0.000 1.155 17 Y CA 0.082 58.236 58.100 0.090 0.000 1.805 17 Y CB -2.539 35.959 38.460 0.063 0.000 1.571 17 Y HN -0.160 8.247 8.280 0.211 0.000 0.654 18 F N -6.473 113.564 119.950 0.146 0.000 2.408 18 F HA -0.256 4.335 4.527 0.107 0.000 0.300 18 F C 0.070 175.901 175.800 0.051 0.000 1.090 18 F CA 0.214 58.273 58.000 0.099 0.000 1.427 18 F CB -0.910 38.148 39.000 0.097 0.000 1.070 18 F HN -0.377 8.354 8.300 0.774 0.034 0.549 19 N N -1.208 117.020 118.700 -0.787 0.000 3.841 19 N HA -0.298 4.089 4.740 -0.587 0.000 0.224 19 N C -0.200 174.851 175.510 -0.764 0.000 0.190 19 N CA 1.818 54.491 53.050 -0.628 0.000 3.178 19 N CB -1.073 37.272 38.487 -0.236 0.000 1.264 19 N HN 0.026 7.839 8.380 -0.846 0.059 0.308 20 G N -2.171 106.420 108.800 -0.348 0.000 2.160 20 G HA2 0.150 4.093 3.960 -0.028 0.000 0.288 20 G HA3 0.150 4.063 3.960 -0.078 0.000 0.288 20 G C -1.536 173.449 174.900 0.141 0.000 1.335 20 G CA -0.118 44.939 45.100 -0.072 0.000 1.249 20 G HN -0.207 7.942 8.290 -0.183 0.032 0.614 21 C N 3.834 123.340 119.300 0.344 0.000 2.688 21 C HA 0.078 4.635 4.460 0.161 0.000 0.297 21 C C -0.022 175.052 174.990 0.139 0.000 1.308 21 C CA -0.949 58.204 59.018 0.224 0.000 1.726 21 C CB 0.851 28.732 27.740 0.235 0.000 1.982 21 C HN 0.115 8.709 8.230 0.607 0.000 0.604 22 S N 0.628 116.405 115.700 0.129 0.000 3.473 22 S HA -0.305 4.212 4.470 0.078 0.000 0.339 22 S C -1.026 173.617 174.600 0.072 0.000 1.148 22 S CA 0.918 59.167 58.200 0.082 0.000 0.969 22 S CB -0.527 62.706 63.200 0.054 0.000 0.936 22 S HN -0.294 8.015 8.310 0.145 0.088 0.530 23 S N 0.810 116.562 115.700 0.087 0.000 2.443 23 S HA 0.010 4.498 4.470 0.029 0.000 0.284 23 S C -1.137 173.484 174.600 0.036 0.000 1.206 23 S CA -1.179 57.046 58.200 0.042 0.000 1.074 23 S CB 0.862 64.061 63.200 -0.001 0.000 0.963 23 S HN -0.072 8.280 8.310 0.139 0.042 0.501 24 P HA -0.106 4.329 4.420 0.026 0.000 0.222 24 P C -0.184 177.126 177.300 0.017 0.000 1.142 24 P CA 0.848 63.961 63.100 0.021 0.000 0.788 24 P CB -0.051 31.657 31.700 0.014 0.000 0.767 25 T N -4.069 110.489 114.554 0.006 0.000 3.586 25 T HA -0.251 4.099 4.350 -0.001 0.000 0.225 25 T C 0.349 175.056 174.700 0.011 0.000 0.965 25 T CA 0.124 62.222 62.100 -0.002 0.000 1.382 25 T CB -1.064 67.787 68.868 -0.028 0.000 1.123 25 T HN -0.266 7.912 8.240 0.002 0.063 0.743 26 A N 7.398 130.231 122.820 0.022 0.000 1.861 26 A HA 0.214 4.562 4.320 0.047 0.000 0.212 26 A C -0.808 176.795 177.584 0.032 0.000 1.199 26 A CA 0.933 52.991 52.037 0.034 0.000 0.613 26 A CB -1.543 17.476 19.000 0.031 0.000 0.846 26 A HN 0.304 8.434 8.150 0.018 0.031 0.446 27 P HA -0.019 4.416 4.420 0.024 0.000 0.302 27 P C -0.720 176.592 177.300 0.019 0.000 1.301 27 P CA -0.192 62.921 63.100 0.020 0.000 0.770 27 P CB 0.279 31.988 31.700 0.014 0.000 1.458 28 L N -3.756 117.475 121.223 0.012 0.000 2.688 28 L HA 0.185 4.527 4.340 0.002 0.000 0.216 28 L C 0.209 177.075 176.870 -0.007 0.000 1.036 28 L CA 1.051 55.894 54.840 0.004 0.000 0.906 28 L CB -0.089 41.975 42.059 0.010 0.000 1.501 28 L HN -0.176 8.061 8.230 0.012 0.000 0.489 29 S N -2.422 113.276 115.700 -0.003 0.000 3.556 29 S HA 0.063 4.528 4.470 -0.007 0.000 0.136 29 S C -1.311 173.288 174.600 -0.001 0.000 0.816 29 S CA 0.617 58.813 58.200 -0.007 0.000 1.420 29 S CB -0.810 62.381 63.200 -0.014 0.000 1.235 29 S HN -0.158 8.153 8.310 0.003 0.000 0.338 30 P HA 0.212 4.635 4.420 0.004 0.000 0.246 30 P C -1.460 175.847 177.300 0.011 0.000 1.686 30 P CA -0.308 62.795 63.100 0.005 0.000 0.867 30 P CB -1.363 30.341 31.700 0.006 0.000 1.733 31 M N 1.236 120.842 119.600 0.010 0.000 2.198 31 M HA -0.003 4.487 4.480 0.015 0.000 0.315 31 M C -0.578 175.731 176.300 0.016 0.000 1.134 31 M CA 0.409 55.717 55.300 0.014 0.000 1.171 31 M CB 1.140 33.748 32.600 0.013 0.000 1.413 31 M HN -0.314 7.861 8.290 0.007 0.119 0.467 32 S N 1.756 117.468 115.700 0.019 0.000 2.695 32 S HA 0.311 4.793 4.470 0.020 0.000 0.275 32 S C -1.598 173.018 174.600 0.026 0.000 1.203 32 S CA -1.958 56.255 58.200 0.022 0.000 1.061 32 S CB -0.492 62.722 63.200 0.022 0.000 1.152 32 S HN 0.053 8.374 8.310 0.019 0.000 0.495 33 P HA 0.190 4.629 4.420 0.031 0.000 0.272 33 P C -2.020 175.313 177.300 0.054 0.000 1.254 33 P CA -1.207 61.915 63.100 0.036 0.000 0.795 33 P CB -0.741 30.980 31.700 0.035 0.000 1.022 34 P HA -0.182 4.287 4.420 0.082 0.000 0.237 34 P C -1.067 176.341 177.300 0.180 0.000 1.149 34 P CA 0.325 63.486 63.100 0.102 0.000 1.254 34 P CB -1.210 30.540 31.700 0.084 0.000 1.382 35 G N 2.840 111.721 108.800 0.135 0.000 2.475 35 G HA2 0.284 4.295 3.960 0.085 0.000 0.322 35 G HA3 0.284 4.274 3.960 0.051 0.000 0.322 35 G C -1.220 173.769 174.900 0.148 0.000 1.044 35 G CA -0.298 44.865 45.100 0.106 0.000 1.047 35 G HN -0.153 8.195 8.290 0.097 0.000 0.436 36 Y N 3.835 124.137 120.300 0.003 0.000 2.960 36 Y HA 0.327 4.879 4.550 0.003 0.000 0.343 36 Y C -0.912 174.990 175.900 0.003 0.000 1.106 36 Y CA -2.997 55.105 58.100 0.003 0.000 1.221 36 Y CB -1.288 37.174 38.460 0.002 0.000 1.232 36 Y HN -0.032 8.328 8.280 0.133 0.000 0.577 37 K N 1.977 122.320 120.400 -0.094 0.000 2.256 37 K HA -0.147 4.123 4.320 -0.084 0.000 0.130 37 K C -0.252 176.313 176.600 -0.059 0.000 2.157 37 K CA 0.223 56.436 56.287 -0.124 0.000 1.240 37 K CB 0.525 32.880 32.500 -0.241 0.000 2.378 37 K HN 0.274 8.511 8.250 -0.022 0.000 0.491 38 L N -1.232 119.964 121.223 -0.046 0.000 3.683 38 L HA -0.469 3.862 4.340 -0.016 0.000 0.053 38 L C -1.170 175.683 176.870 -0.028 0.000 4.276 38 L CA 2.498 57.325 54.840 -0.023 0.000 0.727 38 L CB -1.018 41.037 42.059 -0.006 0.000 3.467 38 L HN -0.250 7.947 8.230 -0.055 0.000 0.839 39 V N -4.618 115.281 119.914 -0.025 0.000 3.570 39 V HA 0.161 4.265 4.120 -0.026 0.000 0.193 39 V C -0.423 175.656 176.094 -0.025 0.000 1.386 39 V CA 0.126 62.412 62.300 -0.023 0.000 1.285 39 V CB 2.255 34.071 31.823 -0.012 0.000 1.237 39 V HN 0.002 8.158 8.190 -0.022 0.021 0.553 40 T N -3.412 111.131 114.554 -0.019 0.000 4.093 40 T HA -0.324 4.020 4.350 -0.011 0.000 0.334 40 T C 0.549 175.241 174.700 -0.015 0.000 0.773 40 T CA 1.451 63.541 62.100 -0.017 0.000 1.900 40 T CB -0.600 68.254 68.868 -0.024 0.000 1.911 40 T HN 0.097 8.328 8.240 -0.014 0.000 0.844 41 G N 0.340 109.132 108.800 -0.013 0.000 2.882 41 G HA2 -0.323 3.632 3.960 -0.008 0.000 0.198 41 G HA3 -0.323 3.630 3.960 -0.011 0.000 0.198 41 G C -1.498 173.395 174.900 -0.011 0.000 1.977 41 G CA -0.262 44.832 45.100 -0.010 0.000 1.541 41 G HN -0.187 8.054 8.290 -0.012 0.042 0.567 42 D N 4.577 124.968 120.400 -0.015 0.000 2.346 42 D HA -0.027 4.607 4.640 -0.011 0.000 0.260 42 D C 0.872 177.162 176.300 -0.016 0.000 1.252 42 D CA -0.898 53.093 54.000 -0.015 0.000 0.895 42 D CB 0.406 41.196 40.800 -0.018 0.000 1.097 42 D HN -0.096 8.263 8.370 -0.018 0.000 0.489 43 R N 4.931 125.425 120.500 -0.010 0.000 2.249 43 R HA -0.391 3.943 4.340 -0.009 0.000 0.230 43 R C -0.324 175.970 176.300 -0.010 0.000 1.121 43 R CA 2.636 58.731 56.100 -0.008 0.000 0.997 43 R CB -0.053 30.246 30.300 -0.003 0.000 0.867 43 R HN 0.410 8.676 8.270 -0.008 0.000 0.465 44 N N -6.692 112.000 118.700 -0.013 0.000 1.942 44 N HA -0.295 4.602 4.740 -0.018 -0.167 0.211 44 N C -0.211 175.295 175.510 -0.006 0.000 1.207 44 N CA 2.584 55.626 53.050 -0.015 0.000 3.569 44 N CB -1.927 36.547 38.487 -0.020 0.000 0.738 44 N HN 0.516 9.086 8.380 -0.013 -0.197 0.356 45 N N -1.397 117.302 118.700 -0.000 0.000 2.160 45 N HA 0.124 4.868 4.740 0.006 0.000 0.226 45 N C -0.931 174.585 175.510 0.010 0.000 1.256 45 N CA 0.106 53.160 53.050 0.007 0.000 0.890 45 N CB 1.556 40.050 38.487 0.013 0.000 1.116 45 N HN -0.192 8.080 8.380 -0.001 0.107 0.517 46 S N -3.429 112.274 115.700 0.006 0.000 2.261 46 S HA -0.308 4.164 4.470 0.003 0.000 0.247 46 S C -1.076 173.528 174.600 0.007 0.000 1.195 46 S CA 1.689 59.893 58.200 0.006 0.000 1.464 46 S CB -0.422 62.782 63.200 0.008 0.000 1.835 46 S HN -0.096 8.110 8.310 0.002 0.104 0.598 47 S N -0.232 115.475 115.700 0.011 0.000 3.477 47 S HA -0.403 4.157 4.470 0.018 -0.079 0.426 47 S C -0.407 174.197 174.600 0.007 0.000 0.874 47 S CA 1.428 59.635 58.200 0.012 0.000 1.341 47 S CB -1.293 61.912 63.200 0.008 0.000 0.917 47 S HN 0.143 8.623 8.310 0.013 -0.162 0.607 48 C N 0.711 120.017 119.300 0.011 0.000 3.897 48 C HA 0.063 4.512 4.460 -0.018 0.000 0.522 48 C C -0.398 174.586 174.990 -0.010 0.000 1.127 48 C CA 0.879 59.894 59.018 -0.006 0.000 2.479 48 C CB 1.977 29.715 27.740 -0.003 0.000 3.370 48 C HN 0.390 8.634 8.230 0.023 0.000 0.424 49 R N 1.283 121.808 120.500 0.043 0.000 3.559 49 R HA 0.252 4.625 4.340 0.055 0.000 0.273 49 R C -0.543 175.897 176.300 0.232 0.000 1.423 49 R CA -0.430 55.746 56.100 0.126 0.000 1.581 49 R CB -1.853 28.539 30.300 0.152 0.000 1.338 49 R HN 0.289 8.587 8.270 0.046 0.000 0.667 50 N N -1.222 117.608 118.700 0.217 0.000 2.297 50 N HA 0.037 4.903 4.740 0.210 0.000 0.208 50 N C -0.363 175.370 175.510 0.371 0.000 1.176 50 N CA -0.101 53.088 53.050 0.232 0.000 0.882 50 N CB 2.211 40.763 38.487 0.107 0.000 1.134 50 N HN -0.152 8.238 8.380 0.098 0.049 0.489 51 Y N -1.230 119.074 120.300 0.005 0.000 2.709 51 Y HA -0.244 4.309 4.550 0.006 0.000 0.055 51 Y C -0.293 175.612 175.900 0.008 0.000 1.885 51 Y CA -0.146 57.958 58.100 0.006 0.000 1.256 51 Y CB -2.135 36.328 38.460 0.005 0.000 1.910 51 Y HN 0.150 8.477 8.280 0.078 0.000 0.286 52 N N 2.949 121.703 118.700 0.089 0.000 2.508 52 N HA -0.122 4.664 4.740 0.077 0.000 0.186 52 N C -0.300 175.245 175.510 0.058 0.000 1.034 52 N CA 0.041 53.131 53.050 0.065 0.000 0.885 52 N CB 1.190 39.699 38.487 0.036 0.000 1.135 52 N HN 0.057 8.452 8.380 0.025 0.000 0.435 53 K N -2.114 118.310 120.400 0.040 0.000 3.003 53 K HA -0.172 4.159 4.320 0.018 0.000 0.257 53 K C -1.312 175.308 176.600 0.033 0.000 0.958 53 K CA 0.973 57.281 56.287 0.035 0.000 0.707 53 K CB -1.842 30.692 32.500 0.056 0.000 1.279 53 K HN 0.121 8.383 8.250 0.019 0.000 0.479 54 Q N -4.271 115.548 119.800 0.031 0.000 2.882 54 Q HA 0.141 4.499 4.340 0.030 0.000 0.315 54 Q C -0.019 176.000 176.000 0.033 0.000 1.004 54 Q CA -0.878 54.944 55.803 0.031 0.000 0.777 54 Q CB 1.236 29.993 28.738 0.033 0.000 1.506 54 Q HN -0.529 7.734 8.270 0.028 0.024 0.489 55 A N 1.887 124.728 122.820 0.035 0.000 1.282 55 A HA -0.397 3.948 4.320 0.042 0.000 0.226 55 A C 0.633 178.250 177.584 0.056 0.000 0.465 55 A CA 1.630 53.693 52.037 0.045 0.000 1.095 55 A CB -1.326 17.702 19.000 0.048 0.000 1.470 55 A HN 0.608 8.777 8.150 0.033 0.000 0.723 56 S N -2.363 113.367 115.700 0.050 0.000 1.276 56 S HA -0.280 4.205 4.470 0.025 0.000 0.251 56 S C -1.693 172.946 174.600 0.065 0.000 0.601 56 S CA 1.587 59.815 58.200 0.047 0.000 1.044 56 S CB -0.491 62.741 63.200 0.053 0.000 1.060 56 S HN 0.469 8.742 8.310 0.041 0.062 0.493 57 E N -0.492 119.793 120.200 0.141 0.000 2.616 57 E HA 0.087 4.553 4.350 0.194 0.000 0.347 57 E C -1.896 174.995 176.600 0.485 0.000 1.058 57 E CA -0.002 56.551 56.400 0.255 0.000 0.668 57 E CB 0.870 30.636 29.700 0.110 0.000 1.401 57 E HN -0.573 7.809 8.360 0.142 0.064 0.400 58 Q N 2.045 122.019 119.800 0.289 0.000 2.089 58 Q HA 0.145 4.500 4.340 0.026 0.000 0.248 58 Q C -1.120 174.917 176.000 0.062 0.000 0.828 58 Q CA -0.111 55.760 55.803 0.112 0.000 1.102 58 Q CB -0.184 28.578 28.738 0.040 0.000 1.221 58 Q HN 0.491 8.892 8.270 0.220 0.000 0.455 59 N N -2.361 116.474 118.700 0.225 0.000 2.291 59 N HA 0.036 4.806 4.740 0.051 0.000 0.244 59 N C -0.876 174.778 175.510 0.240 0.000 1.216 59 N CA -0.524 52.619 53.050 0.154 0.000 0.879 59 N CB 0.280 38.854 38.487 0.145 0.000 1.167 59 N HN -0.125 8.541 8.380 0.478 0.000 0.515 60 W N -1.457 119.840 121.300 -0.006 0.000 2.942 60 W HA 0.068 4.766 4.660 0.063 0.000 0.260 60 W C -1.405 175.081 176.519 -0.055 0.000 1.101 60 W CA -0.824 56.528 57.345 0.010 0.000 1.436 60 W CB 0.356 29.815 29.460 -0.002 0.000 0.883 60 W HN -0.650 7.453 8.180 -0.025 0.062 0.646 61 A N 0.754 123.051 122.820 -0.873 0.000 2.012 61 A HA -0.247 3.543 4.320 -0.884 0.000 0.504 61 A C -0.473 176.421 177.584 -1.150 0.000 0.596 61 A CA 0.384 51.850 52.037 -0.953 0.000 0.413 61 A CB -0.151 18.392 19.000 -0.762 0.000 2.918 61 A HN -0.261 7.207 8.150 -1.137 0.000 0.406 62 N N 2.967 120.952 118.700 -1.191 0.000 2.463 62 N HA -0.210 4.236 4.740 -0.490 0.000 0.181 62 N C 0.174 175.721 175.510 0.060 0.000 1.078 62 N CA 0.086 52.758 53.050 -0.629 0.000 0.902 62 N CB 0.276 38.450 38.487 -0.521 0.000 0.970 62 N HN 0.215 7.932 8.380 -1.104 0.000 0.451 63 Y N -6.473 113.681 120.300 -0.242 0.000 3.681 63 Y HA -0.442 4.037 4.550 -0.118 0.000 0.406 63 Y C -0.721 175.124 175.900 -0.092 0.000 1.163 63 Y CA 1.557 59.583 58.100 -0.124 0.000 2.338 63 Y CB -2.394 36.027 38.460 -0.066 0.000 0.885 63 Y HN 0.033 7.888 8.280 -0.616 0.055 0.491 64 S N -1.891 113.848 115.700 0.064 0.000 3.867 64 S HA -0.347 4.137 4.470 0.023 0.000 0.334 64 S C -0.660 173.973 174.600 0.054 0.000 1.069 64 S CA 0.573 58.792 58.200 0.032 0.000 0.977 64 S CB -0.824 62.374 63.200 -0.005 0.000 0.889 64 S HN -0.212 8.019 8.310 0.060 0.116 0.484 65 A N -3.515 119.350 122.820 0.075 0.000 2.519 65 A HA 0.138 4.479 4.320 0.034 0.000 0.236 65 A C -1.086 176.517 177.584 0.032 0.000 0.875 65 A CA 0.925 52.989 52.037 0.044 0.000 1.172 65 A CB 0.862 19.884 19.000 0.035 0.000 1.211 65 A HN -0.482 7.733 8.150 0.107 0.000 0.454 66 E N -2.452 117.783 120.200 0.058 0.000 2.490 66 E HA 0.073 4.437 4.350 0.024 0.000 0.209 66 E C 1.653 178.285 176.600 0.055 0.000 0.971 66 E CA 0.097 56.530 56.400 0.055 0.000 0.988 66 E CB 0.623 30.386 29.700 0.105 0.000 1.029 66 E HN 0.174 8.581 8.360 0.079 0.000 0.496 67 Q N 1.157 120.990 119.800 0.056 0.000 2.112 67 Q HA -0.311 4.060 4.340 0.052 0.000 0.206 67 Q C 2.104 178.120 176.000 0.027 0.000 0.987 67 Q CA 3.263 59.093 55.803 0.045 0.000 0.858 67 Q CB -1.122 27.640 28.738 0.040 0.000 0.905 67 Q HN 0.535 8.840 8.270 0.058 0.000 0.420 68 N N -1.053 117.659 118.700 0.020 0.000 2.104 68 N HA -0.324 4.423 4.740 0.010 0.000 0.190 68 N C 2.175 177.690 175.510 0.009 0.000 1.024 68 N CA 2.918 55.975 53.050 0.012 0.000 0.853 68 N CB -0.533 37.959 38.487 0.008 0.000 1.008 68 N HN 0.288 8.682 8.380 0.022 0.000 0.424 69 R N -0.592 119.914 120.500 0.010 0.000 2.073 69 R HA -0.234 4.107 4.340 0.002 0.000 0.234 69 R C 2.748 179.053 176.300 0.007 0.000 1.134 69 R CA 2.863 58.967 56.100 0.006 0.000 0.952 69 R CB -0.710 29.593 30.300 0.005 0.000 0.850 69 R HN -0.061 8.130 8.270 0.014 0.087 0.433 70 M N -1.548 118.061 119.600 0.015 0.000 2.213 70 M HA -0.186 4.296 4.480 0.004 0.000 0.263 70 M C 2.534 178.835 176.300 0.003 0.000 1.062 70 M CA 1.907 57.214 55.300 0.011 0.000 1.105 70 M CB -1.293 31.321 32.600 0.023 0.000 1.385 70 M HN 0.379 8.611 8.290 0.024 0.072 0.417 71 G N -0.820 107.983 108.800 0.006 0.000 2.421 71 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.216 71 G HA3 -0.379 3.583 3.960 0.003 0.000 0.216 71 G C 1.236 176.134 174.900 -0.003 0.000 1.171 71 G CA 1.737 46.838 45.100 0.001 0.000 0.775 71 G HN 0.613 8.685 8.290 0.010 0.223 0.543 72 Q N 2.555 122.353 119.800 -0.002 0.000 1.967 72 Q HA -0.457 3.880 4.340 -0.004 0.000 0.202 72 Q C 2.319 178.314 176.000 -0.008 0.000 0.985 72 Q CA 2.863 58.663 55.803 -0.004 0.000 0.839 72 Q CB -0.160 28.577 28.738 -0.003 0.000 0.906 72 Q HN -0.348 7.848 8.270 0.000 0.073 0.423 73 A N -1.330 121.485 122.820 -0.009 0.000 1.929 73 A HA -0.407 3.905 4.320 -0.013 0.000 0.221 73 A C 2.351 179.921 177.584 -0.022 0.000 1.211 73 A CA 2.944 54.972 52.037 -0.014 0.000 0.657 73 A CB -0.759 18.232 19.000 -0.015 0.000 0.827 73 A HN 0.197 8.343 8.150 -0.006 0.000 0.462 74 G N -4.212 104.574 108.800 -0.022 0.000 2.453 74 G HA2 -0.206 3.729 3.960 -0.041 0.000 0.215 74 G HA3 -0.206 3.737 3.960 -0.028 0.000 0.215 74 G C 1.802 176.687 174.900 -0.025 0.000 1.147 74 G CA 0.992 46.074 45.100 -0.030 0.000 0.802 74 G HN -0.028 8.247 8.290 -0.017 0.004 0.535 75 S N 1.580 117.270 115.700 -0.017 0.000 2.447 75 S HA -0.122 4.339 4.470 -0.013 0.000 0.233 75 S C 1.718 176.310 174.600 -0.013 0.000 1.006 75 S CA 2.679 60.871 58.200 -0.013 0.000 0.957 75 S CB -0.168 63.027 63.200 -0.008 0.000 0.773 75 S HN 0.053 8.149 8.310 -0.014 0.205 0.507 76 T N -0.803 113.742 114.554 -0.015 0.000 2.833 76 T HA -0.227 4.119 4.350 -0.008 0.000 0.269 76 T C -0.055 174.636 174.700 -0.016 0.000 1.054 76 T CA 0.942 63.034 62.100 -0.012 0.000 1.135 76 T CB 0.396 69.257 68.868 -0.012 0.000 0.869 76 T HN -0.351 7.844 8.240 -0.016 0.035 0.466 77 I N 0.972 121.526 120.570 -0.026 0.000 8.479 77 I HA -0.397 3.745 4.170 -0.047 0.000 0.126 77 I C -0.048 176.049 176.117 -0.033 0.000 1.851 77 I CA 1.016 62.296 61.300 -0.033 0.000 2.049 77 I CB -1.716 36.272 38.000 -0.020 0.000 3.827 77 I HN -0.400 7.670 8.210 -0.030 0.122 0.173 78 S N 5.173 120.837 115.700 -0.060 0.000 1.962 78 S HA -0.135 4.320 4.470 -0.025 0.000 0.193 78 S C -0.642 173.879 174.600 -0.133 0.000 0.756 78 S CA 0.507 58.675 58.200 -0.053 0.000 1.439 78 S CB 0.212 63.399 63.200 -0.021 0.000 0.887 78 S HN 0.233 8.492 8.310 -0.086 0.000 0.347 79 N N 4.103 122.679 118.700 -0.206 0.000 2.976 79 N HA 0.166 4.548 4.740 -0.597 0.000 0.255 79 N C -0.941 174.298 175.510 -0.452 0.000 1.312 79 N CA 0.011 52.818 53.050 -0.405 0.000 0.897 79 N CB -0.358 37.957 38.487 -0.286 0.000 1.184 79 N HN 0.013 8.302 8.380 -0.151 0.000 0.497 80 S N 4.513 119.888 115.700 -0.542 0.000 2.577 80 S HA 0.268 4.608 4.470 -0.217 0.000 0.239 80 S C -0.281 174.170 174.600 -0.249 0.000 1.236 80 S CA -0.117 57.904 58.200 -0.297 0.000 1.233 80 S CB -0.696 62.432 63.200 -0.120 0.000 0.908 80 S HN 0.529 8.463 8.310 -0.627 0.000 0.493 81 H N -1.269 117.727 119.070 -0.123 0.000 1.809 81 H HA -0.072 4.419 4.556 -0.107 0.000 0.118 81 H C -1.098 174.117 175.328 -0.188 0.000 1.043 81 H CA 0.473 56.439 56.048 -0.137 0.000 0.473 81 H CB -0.248 29.436 29.762 -0.131 0.000 0.351 81 H HN -0.537 7.521 8.280 -0.555 -0.111 0.227 82 A N 0.613 123.340 122.820 -0.155 0.000 2.774 82 A HA -0.278 3.815 4.320 -0.378 0.000 0.290 82 A C 0.439 177.920 177.584 -0.172 0.000 1.484 82 A CA 1.658 53.560 52.037 -0.225 0.000 0.863 82 A CB -1.896 16.965 19.000 -0.231 0.000 0.989 82 A HN 0.216 8.031 8.150 -0.608 -0.030 0.554 83 Q N -2.741 117.020 119.800 -0.065 0.000 2.200 83 Q HA -0.076 4.195 4.340 -0.114 0.000 0.197 83 Q C -0.217 175.695 176.000 -0.145 0.000 0.953 83 Q CA 1.521 57.257 55.803 -0.112 0.000 0.851 83 Q CB -0.640 28.048 28.738 -0.083 0.000 0.938 83 Q HN -0.306 8.006 8.270 0.140 0.042 0.488 84 P HA -0.178 4.261 4.420 0.031 0.000 0.218 84 P C -0.930 176.470 177.300 0.167 0.000 1.149 84 P CA 1.966 65.061 63.100 -0.008 0.000 0.817 84 P CB 0.028 31.759 31.700 0.051 0.000 0.785 85 F N -9.046 110.823 119.950 -0.135 0.000 1.746 85 F HA -0.005 4.217 4.527 -0.508 0.000 0.248 85 F C -1.610 173.790 175.800 -0.666 0.000 1.206 85 F CA -0.939 56.822 58.000 -0.397 0.000 1.313 85 F CB 0.755 39.721 39.000 -0.057 0.000 1.848 85 F HN -1.024 6.857 8.300 -0.666 0.019 0.333 86 D N -0.274 119.775 120.400 -0.585 0.000 2.981 86 D HA -0.236 4.204 4.640 -0.333 0.000 0.223 86 D C -0.751 175.455 176.300 -0.158 0.000 1.151 86 D CA 0.654 54.438 54.000 -0.361 0.000 0.827 86 D CB -1.078 39.515 40.800 -0.345 0.000 1.101 86 D HN -0.349 7.250 8.370 -1.285 0.000 0.426 87 F N -4.078 116.032 119.950 0.267 0.000 2.179 87 F HA 0.100 4.692 4.527 0.109 0.000 0.292 87 F C -0.891 174.990 175.800 0.135 0.000 1.089 87 F CA 2.137 60.244 58.000 0.178 0.000 1.295 87 F CB -1.479 37.626 39.000 0.174 0.000 1.041 87 F HN -0.336 8.197 8.300 0.438 0.030 0.487 88 P HA -0.206 4.319 4.420 0.176 0.000 0.218 88 P C 0.415 177.793 177.300 0.131 0.000 1.148 88 P CA 2.053 65.282 63.100 0.216 0.000 0.822 88 P CB -0.176 31.665 31.700 0.235 0.000 0.784 89 D N -2.704 117.755 120.400 0.098 0.000 3.134 89 D HA -0.047 4.610 4.640 0.029 0.000 0.248 89 D C -1.280 175.033 176.300 0.021 0.000 1.273 89 D CA -0.818 53.200 54.000 0.028 0.000 0.904 89 D CB -1.820 38.962 40.800 -0.031 0.000 1.089 89 D HN -0.051 8.369 8.370 0.120 0.021 0.478 90 D N 0.420 120.853 120.400 0.055 0.000 3.118 90 D HA 0.110 4.761 4.640 0.017 0.000 0.352 90 D C -1.178 175.153 176.300 0.051 0.000 1.498 90 D CA 0.223 54.252 54.000 0.048 0.000 0.759 90 D CB 0.526 41.376 40.800 0.082 0.000 1.251 90 D HN -0.512 7.814 8.370 0.077 0.091 0.504 91 N N -1.454 117.269 118.700 0.039 0.000 2.509 91 N HA -0.073 4.688 4.740 0.035 0.000 0.254 91 N C 1.039 176.561 175.510 0.020 0.000 1.064 91 N CA 1.127 54.197 53.050 0.033 0.000 0.865 91 N CB 1.060 39.570 38.487 0.038 0.000 1.659 91 N HN -0.042 8.358 8.380 0.033 0.000 0.495 92 Q N 2.016 121.825 119.800 0.016 0.000 1.922 92 Q HA -0.293 4.052 4.340 0.009 0.000 0.201 92 Q C 1.598 177.599 176.000 0.003 0.000 0.979 92 Q CA 3.533 59.341 55.803 0.008 0.000 0.841 92 Q CB -0.040 28.701 28.738 0.006 0.000 0.903 92 Q HN 0.040 8.321 8.270 0.019 0.000 0.431 93 N N -1.600 117.098 118.700 -0.003 0.000 2.334 93 N HA -0.352 4.385 4.740 -0.006 0.000 0.187 93 N C 0.770 176.272 175.510 -0.013 0.000 1.016 93 N CA 2.836 55.879 53.050 -0.010 0.000 0.879 93 N CB -1.022 37.452 38.487 -0.022 0.000 0.965 93 N HN 0.559 8.937 8.380 -0.003 0.000 0.438 94 A N -2.042 120.774 122.820 -0.007 0.000 2.030 94 A HA 0.020 4.327 4.320 -0.022 0.000 0.215 94 A C 0.821 178.411 177.584 0.011 0.000 1.164 94 A CA 1.157 53.191 52.037 -0.005 0.000 0.697 94 A CB 0.236 19.239 19.000 0.004 0.000 0.827 94 A HN 0.017 8.027 8.150 -0.000 0.140 0.457 95 K N -1.549 118.860 120.400 0.014 0.000 2.166 95 K HA -0.155 4.181 4.320 0.027 0.000 0.201 95 K C 2.028 178.639 176.600 0.018 0.000 1.052 95 K CA 2.644 58.942 56.287 0.020 0.000 0.969 95 K CB -0.221 32.289 32.500 0.017 0.000 0.761 95 K HN -0.174 7.876 8.250 0.011 0.207 0.459 96 K N -0.303 120.102 120.400 0.008 0.000 2.360 96 K HA -0.249 4.068 4.320 -0.005 0.000 0.201 96 K C 1.109 177.714 176.600 0.007 0.000 1.046 96 K CA 2.655 58.941 56.287 -0.001 0.000 0.940 96 K CB -0.532 31.961 32.500 -0.011 0.000 0.748 96 K HN 0.040 8.294 8.250 0.006 0.000 0.465 97 V N -5.172 114.759 119.914 0.029 0.000 3.212 97 V HA -0.043 4.121 4.120 0.074 0.000 0.244 97 V C 0.787 176.944 176.094 0.105 0.000 1.151 97 V CA 1.473 63.812 62.300 0.065 0.000 1.119 97 V CB 0.332 32.181 31.823 0.043 0.000 0.838 97 V HN -0.518 7.622 8.190 0.022 0.063 0.470 98 A N 1.757 124.626 122.820 0.080 0.000 1.978 98 A HA -0.268 4.140 4.320 0.146 0.000 0.220 98 A C 0.773 178.413 177.584 0.093 0.000 1.170 98 A CA 2.556 54.653 52.037 0.100 0.000 0.636 98 A CB -0.599 18.440 19.000 0.065 0.000 0.810 98 A HN -0.462 7.619 8.150 0.051 0.100 0.448 99 A N -2.663 120.197 122.820 0.067 0.000 3.074 99 A HA 0.037 4.386 4.320 0.049 0.000 0.251 99 A C -0.845 176.778 177.584 0.065 0.000 1.695 99 A CA -0.605 51.464 52.037 0.052 0.000 1.343 99 A CB -1.848 17.170 19.000 0.030 0.000 1.078 99 A HN -0.514 7.651 8.150 0.055 0.019 0.644 100 G N -0.558 108.301 108.800 0.098 0.000 3.751 100 G HA2 -0.092 4.102 3.960 0.088 0.000 0.216 100 G HA3 -0.092 3.944 3.960 0.126 0.000 0.216 100 G C 0.157 175.158 174.900 0.167 0.000 0.911 100 G CA 1.017 46.188 45.100 0.118 0.000 0.869 100 G HN -0.232 8.041 8.290 0.110 0.083 0.462 101 H N 2.353 121.476 119.070 0.088 0.000 2.556 101 H HA -0.105 4.521 4.556 0.116 0.000 0.268 101 H C 0.759 176.127 175.328 0.066 0.000 0.996 101 H CA 0.901 57.006 56.048 0.095 0.000 1.157 101 H CB -0.190 29.631 29.762 0.097 0.000 1.355 101 H HN -0.061 8.372 8.280 0.256 0.000 0.597 102 E N -1.571 118.620 120.200 -0.016 0.000 2.170 102 E HA -0.153 4.125 4.350 -0.120 0.000 0.191 102 E C -0.019 176.535 176.600 -0.075 0.000 0.981 102 E CA 1.559 57.919 56.400 -0.066 0.000 0.830 102 E CB 0.798 30.496 29.700 -0.005 0.000 0.775 102 E HN 0.278 8.588 8.360 0.062 0.087 0.470 103 L N -4.840 116.364 121.223 -0.033 0.000 1.457 103 L HA 0.052 4.368 4.340 -0.041 0.000 0.147 103 L C -1.964 174.914 176.870 0.013 0.000 1.318 103 L CA 1.330 56.158 54.840 -0.021 0.000 1.241 103 L CB 1.122 43.173 42.059 -0.014 0.000 2.558 103 L HN -0.706 7.524 8.230 -0.000 0.000 0.487 104 Q N -0.031 119.787 119.800 0.030 0.000 2.305 104 Q HA 0.392 4.764 4.340 0.054 0.000 0.271 104 Q C -1.563 174.476 176.000 0.066 0.000 1.046 104 Q CA -1.983 53.848 55.803 0.047 0.000 0.798 104 Q CB -0.765 27.993 28.738 0.032 0.000 1.286 104 Q HN -0.294 7.991 8.270 0.026 0.000 0.435 105 P HA 0.036 4.512 4.420 0.094 0.000 0.217 105 P C -1.700 175.635 177.300 0.058 0.000 1.154 105 P CA 1.423 64.581 63.100 0.097 0.000 0.841 105 P CB 0.689 32.487 31.700 0.164 0.000 0.790 106 L N -7.287 113.969 121.223 0.055 0.000 2.491 106 L HA 0.322 4.679 4.340 0.028 0.000 0.254 106 L C -1.519 175.370 176.870 0.031 0.000 1.048 106 L CA -0.950 53.912 54.840 0.036 0.000 0.855 106 L CB 1.562 43.640 42.059 0.031 0.000 1.466 106 L HN -0.908 7.362 8.230 0.067 0.000 0.409 107 A N 1.583 124.416 122.820 0.022 0.000 3.224 107 A HA 0.077 4.409 4.320 0.020 0.000 0.198 107 A C -0.657 176.935 177.584 0.014 0.000 1.080 107 A CA 0.595 52.643 52.037 0.018 0.000 1.184 107 A CB -0.130 18.880 19.000 0.017 0.000 1.277 107 A HN 0.336 8.497 8.150 0.019 0.000 0.680 108 I N -3.406 117.171 120.570 0.013 0.000 5.805 108 I HA -0.372 3.803 4.170 0.009 0.000 0.126 108 I C -1.391 174.730 176.117 0.008 0.000 1.817 108 I CA 0.247 61.553 61.300 0.010 0.000 2.039 108 I CB -0.729 37.276 38.000 0.008 0.000 3.393 108 I HN -0.150 8.069 8.210 0.015 0.000 0.170 109 V N -0.395 119.524 119.914 0.009 0.000 2.965 109 V HA 0.317 4.441 4.120 0.006 0.000 0.403 109 V C -1.457 174.641 176.094 0.007 0.000 1.393 109 V CA -1.037 61.268 62.300 0.007 0.000 1.554 109 V CB 1.053 32.881 31.823 0.008 0.000 1.360 109 V HN -0.431 7.736 8.190 0.011 0.029 0.657 110 D N 0.275 120.678 120.400 0.005 0.000 2.178 110 D HA -0.241 4.401 4.640 0.003 0.000 0.202 110 D C 1.774 178.074 176.300 0.001 0.000 0.974 110 D CA 2.674 56.676 54.000 0.002 0.000 0.841 110 D CB 0.346 41.145 40.800 -0.000 0.000 0.953 110 D HN 0.154 8.527 8.370 0.005 0.000 0.478 111 Q N -1.138 118.663 119.800 0.002 0.000 1.994 111 Q HA -0.164 4.176 4.340 0.000 0.000 0.198 111 Q C 0.358 176.360 176.000 0.002 0.000 0.976 111 Q CA 1.764 57.568 55.803 0.001 0.000 0.828 111 Q CB 0.150 28.889 28.738 0.002 0.000 0.894 111 Q HN -0.221 8.027 8.270 0.003 0.023 0.432 112 R N -5.827 114.675 120.500 0.004 0.000 1.322 112 R HA -0.249 4.094 4.340 0.005 0.000 0.064 112 R C -1.309 174.994 176.300 0.004 0.000 0.942 112 R CA 1.276 57.379 56.100 0.004 0.000 1.964 112 R CB -3.382 26.920 30.300 0.004 0.000 0.343 112 R HN 0.019 8.292 8.270 0.004 0.000 0.717 113 P HA -0.045 4.377 4.420 0.003 0.000 0.215 113 P C -0.446 176.855 177.300 0.003 0.000 1.163 113 P CA 2.090 65.191 63.100 0.003 0.000 0.894 113 P CB -0.028 31.673 31.700 0.002 0.000 0.791 114 S N -6.475 109.227 115.700 0.003 0.000 2.981 114 S HA -0.264 4.208 4.470 0.003 0.000 0.274 114 S C 0.163 174.765 174.600 0.002 0.000 1.297 114 S CA 1.299 59.500 58.200 0.003 0.000 1.266 114 S CB -0.695 62.507 63.200 0.003 0.000 1.542 114 S HN -0.141 8.170 8.310 0.003 0.000 0.674 115 S N -0.153 115.548 115.700 0.002 0.000 2.499 115 S HA 0.059 4.530 4.470 0.002 0.000 0.225 115 S C 0.832 175.433 174.600 0.002 0.000 1.050 115 S CA 1.274 59.475 58.200 0.002 0.000 0.928 115 S CB 0.370 63.571 63.200 0.002 0.000 0.803 115 S HN -0.198 7.996 8.310 0.002 0.117 0.506 116 R N -0.065 120.436 120.500 0.001 0.000 2.811 116 R HA -0.071 4.270 4.340 0.001 0.000 0.237 116 R C 0.018 176.318 176.300 0.001 0.000 1.231 116 R CA 0.168 56.269 56.100 0.001 0.000 1.070 116 R CB -0.271 30.029 30.300 0.001 0.000 1.126 116 R HN -0.430 7.841 8.270 0.002 0.000 0.540 117 A N -2.595 120.226 122.820 0.001 0.000 2.887 117 A HA -0.206 4.114 4.320 0.001 0.000 0.257 117 A C -0.779 176.806 177.584 0.001 0.000 1.372 117 A CA 1.021 53.059 52.037 0.001 0.000 0.879 117 A CB -1.945 17.056 19.000 0.001 0.000 1.082 117 A HN 0.353 8.503 8.150 0.001 0.000 0.703 118 S N -5.780 109.921 115.700 0.001 0.000 3.631 118 S HA -0.376 4.094 4.470 0.001 0.000 0.366 118 S C 0.348 174.948 174.600 0.001 0.000 0.993 118 S CA 0.546 58.747 58.200 0.001 0.000 1.167 118 S CB -1.026 62.174 63.200 0.001 0.000 0.909 118 S HN -0.001 8.265 8.310 0.001 0.045 0.478 119 S N 0.373 116.074 115.700 0.001 0.000 2.607 119 S HA -0.146 4.325 4.470 0.001 0.000 0.224 119 S C 0.765 175.366 174.600 0.001 0.000 0.969 119 S CA 1.830 60.030 58.200 0.001 0.000 0.927 119 S CB -0.098 63.103 63.200 0.002 0.000 0.772 119 S HN -0.098 8.213 8.310 0.001 0.000 0.533 120 R N -0.737 119.764 120.500 0.001 0.000 2.265 120 R HA 0.023 4.364 4.340 0.001 0.000 0.194 120 R C -1.123 175.177 176.300 0.001 0.000 0.931 120 R CA -0.156 55.944 56.100 0.001 0.000 1.032 120 R CB 0.293 30.593 30.300 0.001 0.000 0.980 120 R HN -0.224 7.967 8.270 0.001 0.079 0.497 121 A N 0.401 123.221 122.820 0.001 0.000 2.360 121 A HA -0.243 4.077 4.320 0.001 0.000 0.289 121 A C -1.013 176.571 177.584 0.001 0.000 1.437 121 A CA 0.086 52.124 52.037 0.001 0.000 0.734 121 A CB -1.125 17.876 19.000 0.001 0.000 1.145 121 A HN -0.464 7.579 8.150 0.001 0.108 0.374 122 S N -2.104 113.597 115.700 0.001 0.000 3.625 122 S HA -0.267 4.203 4.470 0.001 0.000 0.426 122 S C -0.249 174.351 174.600 0.001 0.000 0.884 122 S CA 0.476 58.676 58.200 0.001 0.000 1.322 122 S CB -0.024 63.176 63.200 0.001 0.000 0.905 122 S HN 0.111 8.421 8.310 0.001 0.000 0.586 123 S N -0.178 115.522 115.700 0.001 0.000 2.588 123 S HA 0.040 4.510 4.470 0.001 0.000 0.245 123 S C -1.452 173.148 174.600 0.001 0.000 1.021 123 S CA -0.251 57.950 58.200 0.001 0.000 1.006 123 S CB 0.017 63.217 63.200 0.001 0.000 0.830 123 S HN -0.089 8.221 8.310 0.001 0.000 0.468 124 R N 0.702 121.202 120.500 0.001 0.000 2.561 124 R HA 0.377 4.717 4.340 0.001 0.000 0.297 124 R C -1.543 174.757 176.300 0.001 0.000 0.969 124 R CA -2.889 53.211 56.100 0.001 0.000 0.879 124 R CB 1.276 31.576 30.300 0.001 0.000 1.178 124 R HN -0.510 7.686 8.270 0.001 0.075 0.445 125 P HA 0.189 4.610 4.420 0.000 0.000 0.327 125 P C -0.885 176.415 177.300 0.000 0.000 1.342 125 P CA 0.029 63.129 63.100 0.000 0.000 0.761 125 P CB 0.966 32.666 31.700 0.000 0.000 1.675 126 R N -3.556 116.944 120.500 0.000 0.000 3.578 126 R HA 0.105 4.445 4.340 0.000 0.000 0.131 126 R C -0.883 175.417 176.300 0.000 0.000 0.722 126 R CA 0.310 56.410 56.100 0.000 0.000 1.328 126 R CB -0.667 29.633 30.300 0.000 0.000 1.650 126 R HN 0.336 8.606 8.270 0.000 0.000 0.485 127 P HA 0.076 4.496 4.420 0.000 0.000 0.221 127 P C -0.983 176.317 177.300 0.000 0.000 1.155 127 P CA 1.165 64.265 63.100 0.000 0.000 0.812 127 P CB 0.565 32.265 31.700 0.000 0.000 0.801 128 D N -5.543 114.857 120.400 0.000 0.000 2.040 128 D HA -0.083 4.557 4.640 0.000 0.000 0.801 128 D C -1.914 174.386 176.300 0.000 0.000 0.362 128 D CA 0.552 54.552 54.000 0.000 0.000 1.312 128 D CB 0.133 40.934 40.800 0.000 0.000 1.052 128 D HN -0.622 7.748 8.370 0.000 0.000 0.355 129 D N -2.647 117.753 120.400 0.000 0.000 4.613 129 D HA 0.003 4.643 4.640 0.000 0.000 0.154 129 D C -1.346 174.954 176.300 0.000 0.000 1.041 129 D CA 0.048 54.048 54.000 0.000 0.000 0.829 129 D CB 0.029 40.829 40.800 0.000 0.000 1.476 129 D HN -0.210 8.161 8.370 0.000 0.000 0.757 130 L N -2.815 118.408 121.223 0.000 0.000 4.179 130 L HA -0.260 4.080 4.340 0.000 0.000 0.418 130 L C -0.568 176.302 176.870 0.000 0.000 1.168 130 L CA 2.406 57.246 54.840 0.000 0.000 0.972 130 L CB -1.682 40.378 42.059 0.000 0.000 2.005 130 L HN 0.213 8.443 8.230 0.000 0.000 0.935 131 E N -2.178 118.023 120.200 0.000 0.000 2.585 131 E HA 0.175 4.526 4.350 0.000 0.000 0.206 131 E C -0.380 176.220 176.600 0.000 0.000 1.007 131 E CA -1.067 55.333 56.400 0.000 0.000 1.028 131 E CB 0.337 30.037 29.700 0.000 0.000 1.087 131 E HN -0.150 8.160 8.360 0.000 0.049 0.455 132 I N 0.000 120.570 120.570 0.000 0.000 2.984 132 I HA 0.000 4.170 4.170 0.000 0.000 0.288 132 I CA 0.000 61.300 61.300 0.000 0.000 1.566 132 I CB 0.000 38.000 38.000 0.000 0.000 1.214 132 I HN 0.000 8.127 8.210 0.000 0.083 0.494