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 1x5f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEHA PATTGPLPSA PRDVVASLVS TRFIKLTWRT PASDPHGDNL DATA SEQUENCE TYSVFYTKEG IARERVENTS HPGEMQVTIQ NLMPATVYIF RVMAQNKHGS DATA SEQUENCE GESSAPLRVE TQPESGPSSG 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N -0.476 115.229 115.700 0.008 0.000 3.549 2 S HA -0.294 4.180 4.470 0.007 0.000 0.366 2 S C -0.526 174.081 174.600 0.011 0.000 1.012 2 S CA 0.024 58.229 58.200 0.008 0.000 1.141 2 S CB 0.009 63.214 63.200 0.008 0.000 0.910 2 S HN -0.075 8.238 8.310 0.006 0.000 0.471 3 S N 0.531 116.238 115.700 0.012 0.000 2.564 3 S HA -0.100 4.381 4.470 0.018 0.000 0.263 3 S C 0.577 175.186 174.600 0.015 0.000 1.378 3 S CA 0.962 59.171 58.200 0.016 0.000 0.996 3 S CB 0.768 63.978 63.200 0.016 0.000 0.881 3 S HN -0.285 8.020 8.310 0.011 0.012 0.555 4 G N 0.481 109.291 108.800 0.017 0.000 3.222 4 G HA2 0.552 4.519 3.960 0.012 0.000 0.263 4 G HA3 0.552 4.521 3.960 0.015 0.000 0.263 4 G C -2.022 172.889 174.900 0.019 0.000 1.312 4 G CA -0.447 44.663 45.100 0.016 0.000 0.934 4 G HN 0.482 8.784 8.290 0.021 0.000 0.577 5 S N -2.107 113.604 115.700 0.017 0.000 2.607 5 S HA 0.264 4.749 4.470 0.026 0.000 0.273 5 S C -1.442 173.171 174.600 0.021 0.000 1.148 5 S CA -0.181 58.031 58.200 0.021 0.000 0.833 5 S CB 0.862 64.071 63.200 0.015 0.000 1.130 5 S HN -0.144 8.174 8.310 0.014 0.000 0.470 6 S N 1.202 116.919 115.700 0.027 0.000 2.656 6 S HA 0.559 5.039 4.470 0.016 0.000 0.273 6 S C -1.042 173.575 174.600 0.028 0.000 1.168 6 S CA -0.791 57.425 58.200 0.027 0.000 0.817 6 S CB 1.502 64.725 63.200 0.037 0.000 1.146 6 S HN 0.365 8.693 8.310 0.030 0.000 0.475 7 G N -0.727 108.088 108.800 0.025 0.000 2.645 7 G HA2 0.095 4.068 3.960 0.021 0.000 0.207 7 G HA3 0.095 4.065 3.960 0.016 0.000 0.207 7 G C -0.570 174.350 174.900 0.033 0.000 1.145 7 G CA 0.419 45.533 45.100 0.023 0.000 0.831 7 G HN 0.426 8.727 8.290 0.019 0.000 0.563 8 E N 0.560 120.784 120.200 0.041 0.000 3.385 8 E HA 0.191 4.576 4.350 0.059 0.000 0.206 8 E C -1.491 175.178 176.600 0.114 0.000 0.997 8 E CA -1.021 55.414 56.400 0.059 0.000 1.278 8 E CB -1.124 28.597 29.700 0.034 0.000 1.165 8 E HN -0.220 8.158 8.360 0.030 0.000 0.452 9 H N -0.867 118.199 119.070 -0.007 0.000 2.776 9 H HA -0.430 4.121 4.556 -0.007 0.000 0.300 9 H C -1.664 173.659 175.328 -0.008 0.000 1.161 9 H CA -0.153 55.891 56.048 -0.008 0.000 1.147 9 H CB -1.272 28.483 29.762 -0.010 0.000 1.366 9 H HN 0.082 8.443 8.280 0.135 0.000 0.397 10 A N -0.205 122.567 122.820 -0.079 0.000 2.624 10 A HA -0.151 4.111 4.320 -0.097 0.000 0.231 10 A C -1.119 176.331 177.584 -0.223 0.000 1.034 10 A CA -0.123 51.843 52.037 -0.119 0.000 0.754 10 A CB -0.077 18.887 19.000 -0.060 0.000 0.953 10 A HN -0.011 8.111 8.150 -0.007 0.024 0.509 11 P HA -0.023 4.240 4.420 -0.261 0.000 0.272 11 P C -1.505 175.723 177.300 -0.120 0.000 1.223 11 P CA 0.077 63.069 63.100 -0.181 0.000 0.784 11 P CB 0.818 32.448 31.700 -0.117 0.000 0.923 12 A N 1.989 124.746 122.820 -0.105 0.000 2.449 12 A HA 0.301 4.587 4.320 -0.056 0.000 0.302 12 A C -1.082 176.471 177.584 -0.051 0.000 1.048 12 A CA -0.665 51.333 52.037 -0.065 0.000 0.708 12 A CB 2.074 21.042 19.000 -0.055 0.000 1.274 12 A HN -0.101 7.978 8.150 -0.118 0.000 0.410 13 T N -0.226 114.305 114.554 -0.039 0.000 2.799 13 T HA -0.009 4.318 4.350 -0.039 0.000 0.296 13 T C -0.231 174.449 174.700 -0.034 0.000 0.947 13 T CA 0.754 62.833 62.100 -0.035 0.000 1.141 13 T CB 0.130 68.982 68.868 -0.027 0.000 0.891 13 T HN 0.085 8.304 8.240 -0.035 0.000 0.533 14 T N 4.537 119.063 114.554 -0.046 0.000 2.923 14 T HA 0.169 4.491 4.350 -0.047 0.000 0.311 14 T C -0.083 174.555 174.700 -0.103 0.000 1.183 14 T CA -0.409 61.655 62.100 -0.060 0.000 1.020 14 T CB 1.760 70.598 68.868 -0.050 0.000 1.165 14 T HN 0.084 8.295 8.240 -0.049 0.000 0.482 15 G N 3.911 112.610 108.800 -0.170 0.000 2.525 15 G HA2 0.204 4.074 3.960 -0.151 0.000 0.276 15 G HA3 0.204 3.968 3.960 -0.328 0.000 0.276 15 G C -1.601 173.122 174.900 -0.295 0.000 1.388 15 G CA -0.707 44.246 45.100 -0.245 0.000 1.050 15 G HN 0.136 8.331 8.290 -0.158 0.000 0.520 16 P HA 0.047 4.396 4.420 -0.120 0.000 0.272 16 P C -1.986 175.188 177.300 -0.209 0.000 1.230 16 P CA -0.242 62.745 63.100 -0.187 0.000 0.788 16 P CB 0.849 32.491 31.700 -0.097 0.000 0.949 17 L N -0.878 120.311 121.223 -0.057 0.000 2.341 17 L HA 0.423 4.816 4.340 0.088 0.000 0.267 17 L C -0.744 176.163 176.870 0.063 0.000 1.009 17 L CA -3.018 51.839 54.840 0.028 0.000 0.819 17 L CB 0.936 43.005 42.059 0.018 0.000 1.323 17 L HN -0.060 8.145 8.230 -0.042 0.000 0.425 18 P HA 0.154 4.622 4.420 0.081 0.000 0.296 18 P C -1.100 176.236 177.300 0.060 0.000 1.295 18 P CA -0.411 62.737 63.100 0.080 0.000 0.754 18 P CB 0.666 32.415 31.700 0.081 0.000 1.311 19 S N 0.065 115.804 115.700 0.065 0.000 2.557 19 S HA 0.155 4.649 4.470 0.041 0.000 0.291 19 S C -1.029 173.611 174.600 0.065 0.000 1.116 19 S CA -1.239 56.993 58.200 0.054 0.000 0.992 19 S CB 2.764 65.994 63.200 0.049 0.000 1.028 19 S HN -0.309 8.047 8.310 0.078 0.000 0.484 20 A N 4.108 126.953 122.820 0.043 0.000 2.639 20 A HA -0.151 4.198 4.320 0.043 -0.003 0.229 20 A C -1.495 176.112 177.584 0.039 0.000 1.062 20 A CA -0.436 51.619 52.037 0.029 0.000 0.761 20 A CB -0.495 18.499 19.000 -0.010 0.000 0.988 20 A HN 0.168 8.335 8.150 0.029 0.000 0.510 21 P HA -0.084 4.411 4.420 0.126 0.000 0.273 21 P C -1.091 176.221 177.300 0.020 0.000 1.250 21 P CA -0.267 62.844 63.100 0.019 0.000 0.793 21 P CB 1.094 32.662 31.700 -0.219 0.000 1.011 22 R N -3.651 116.902 120.500 0.088 0.000 2.943 22 R HA 0.150 4.523 4.340 0.055 0.000 0.246 22 R C -0.421 175.950 176.300 0.119 0.000 1.201 22 R CA -2.176 53.972 56.100 0.081 0.000 1.056 22 R CB 1.508 31.850 30.300 0.071 0.000 1.243 22 R HN -0.515 7.836 8.270 0.135 0.000 0.498 23 D N -1.919 118.534 120.400 0.089 0.000 2.751 23 D HA -0.322 4.358 4.640 0.067 0.000 0.233 23 D C -1.137 175.243 176.300 0.135 0.000 1.149 23 D CA 1.038 55.093 54.000 0.090 0.000 0.682 23 D CB -0.893 39.951 40.800 0.074 0.000 1.068 23 D HN 0.435 8.846 8.370 0.067 0.000 0.429 24 V N -1.158 118.837 119.914 0.134 0.000 2.400 24 V HA -0.279 4.019 4.120 0.296 0.000 0.263 24 V C -0.643 175.530 176.094 0.131 0.000 1.026 24 V CA 1.129 63.530 62.300 0.168 0.000 1.077 24 V CB -0.582 31.291 31.823 0.085 0.000 1.054 24 V HN -0.215 8.018 8.190 0.096 0.015 0.477 25 V N 1.693 121.689 119.914 0.137 0.000 3.181 25 V HA 0.539 4.700 4.120 0.069 0.000 0.308 25 V C -2.196 173.925 176.094 0.046 0.000 1.214 25 V CA -3.246 59.099 62.300 0.074 0.000 1.053 25 V CB 3.873 35.723 31.823 0.044 0.000 1.069 25 V HN 0.153 8.454 8.190 0.185 0.000 0.441 26 A N 0.022 122.840 122.820 -0.003 0.000 2.280 26 A HA 0.534 4.932 4.320 -0.065 -0.116 0.320 26 A C 0.084 177.638 177.584 -0.050 0.000 1.366 26 A CA -1.098 50.904 52.037 -0.057 0.000 0.938 26 A CB 0.125 19.059 19.000 -0.109 0.000 1.157 26 A HN 0.064 8.216 8.150 0.003 0.000 0.536 27 S N 2.874 118.545 115.700 -0.049 0.000 2.400 27 S HA -0.194 4.253 4.470 -0.039 0.000 0.232 27 S C -0.157 174.417 174.600 -0.043 0.000 1.025 27 S CA 2.606 60.780 58.200 -0.044 0.000 0.993 27 S CB 0.520 63.690 63.200 -0.050 0.000 0.808 27 S HN -0.003 8.275 8.310 -0.052 0.000 0.478 28 L N -4.811 116.377 121.223 -0.059 0.000 2.582 28 L HA 0.369 4.662 4.340 -0.078 0.000 0.257 28 L C -2.706 174.058 176.870 -0.176 0.000 0.974 28 L CA -0.050 54.739 54.840 -0.086 0.000 0.851 28 L CB 3.080 45.116 42.059 -0.040 0.000 1.424 28 L HN -0.619 7.549 8.230 -0.065 0.023 0.412 29 V N 3.225 123.010 119.914 -0.215 0.000 2.357 29 V HA 0.230 4.154 4.120 -0.326 0.000 0.281 29 V C -1.439 174.428 176.094 -0.378 0.000 1.015 29 V CA -0.567 61.569 62.300 -0.274 0.000 0.827 29 V CB 1.269 33.008 31.823 -0.139 0.000 1.018 29 V HN 0.172 8.261 8.190 -0.168 0.000 0.432 30 S N 7.140 122.400 115.700 -0.733 0.000 2.652 30 S HA 0.333 4.527 4.470 -0.460 0.000 0.270 30 S C 0.630 175.021 174.600 -0.348 0.000 1.243 30 S CA -1.288 56.476 58.200 -0.727 0.000 0.999 30 S CB 1.106 63.303 63.200 -1.672 0.000 0.973 30 S HN 0.234 7.877 8.310 -0.985 0.076 0.544 31 T N -2.614 111.835 114.554 -0.175 0.000 3.023 31 T HA -0.058 4.266 4.350 -0.043 0.000 0.266 31 T C 0.610 175.307 174.700 -0.005 0.000 1.093 31 T CA 1.869 63.936 62.100 -0.055 0.000 1.129 31 T CB 0.407 69.265 68.868 -0.017 0.000 0.899 31 T HN 0.335 8.481 8.240 -0.157 0.000 0.491 32 R N -2.011 118.497 120.500 0.013 0.000 2.476 32 R HA 0.445 4.997 4.340 0.065 -0.174 0.276 32 R C -1.828 174.566 176.300 0.157 0.000 0.941 32 R CA -0.370 55.785 56.100 0.091 0.000 1.088 32 R CB 2.496 32.872 30.300 0.127 0.000 1.216 32 R HN -0.246 7.976 8.270 -0.020 0.035 0.533 33 F N -4.308 115.621 119.950 -0.035 0.000 3.052 33 F HA 0.795 5.410 4.527 -0.097 -0.146 0.323 33 F C -2.571 173.191 175.800 -0.063 0.000 1.178 33 F CA -1.939 56.020 58.000 -0.068 0.000 0.892 33 F CB 2.591 41.546 39.000 -0.075 0.000 1.416 33 F HN -0.702 7.372 8.300 -0.177 0.120 0.488 34 I N -1.793 118.774 120.570 -0.005 0.000 2.610 34 I HA 0.116 4.056 4.170 -0.516 -0.080 0.289 34 I C -2.055 174.064 176.117 0.004 0.000 1.163 34 I CA -0.435 60.720 61.300 -0.241 0.000 1.044 34 I CB 4.611 42.399 38.000 -0.353 0.000 1.251 34 I HN -0.097 8.344 8.210 0.386 0.000 0.424 35 K N 6.702 127.116 120.400 0.024 0.000 2.297 35 K HA 0.218 4.737 4.320 0.138 -0.117 0.286 35 K C -1.159 175.405 176.600 -0.060 0.000 1.053 35 K CA -0.898 55.437 56.287 0.080 0.000 0.940 35 K CB 0.709 33.285 32.500 0.127 0.000 1.019 35 K HN 0.647 8.711 8.250 -0.119 0.114 0.475 36 L N 5.816 127.011 121.223 -0.046 0.000 2.334 36 L HA 0.690 5.128 4.340 -0.028 -0.115 0.272 36 L C -0.488 176.331 176.870 -0.086 0.000 1.020 36 L CA -1.544 53.295 54.840 -0.001 0.000 0.812 36 L CB 2.916 45.092 42.059 0.195 0.000 1.264 36 L HN 0.945 9.164 8.230 -0.019 0.000 0.439 37 T N -1.421 113.117 114.554 -0.028 0.000 3.395 37 T HA 0.639 4.841 4.350 -0.550 -0.182 0.330 37 T C -1.436 173.254 174.700 -0.016 0.000 1.076 37 T CA -0.422 61.548 62.100 -0.217 0.000 1.070 37 T CB 1.997 70.768 68.868 -0.161 0.000 1.119 37 T HN 0.902 9.212 8.240 0.117 0.000 0.462 38 W N 1.626 122.858 121.300 -0.114 0.000 3.032 38 W HA 0.988 5.849 4.660 -0.076 -0.247 0.341 38 W C -2.050 174.388 176.519 -0.134 0.000 1.202 38 W CA -2.187 55.089 57.345 -0.115 0.000 1.132 38 W CB 2.594 31.975 29.460 -0.132 0.000 1.465 38 W HN 0.856 8.446 8.180 -0.983 0.000 0.576 39 R N -1.487 119.124 120.500 0.186 0.000 2.705 39 R HA 0.568 4.898 4.340 -0.017 0.000 0.246 39 R C 0.179 176.586 176.300 0.177 0.000 1.142 39 R CA -2.035 54.117 56.100 0.087 0.000 1.114 39 R CB 3.117 33.453 30.300 0.059 0.000 1.256 39 R HN 0.681 8.989 8.270 0.254 0.114 0.536 40 T N -1.403 113.225 114.554 0.124 0.000 2.919 40 T HA 0.208 4.728 4.350 0.283 0.000 0.302 40 T C -0.890 173.912 174.700 0.171 0.000 1.031 40 T CA -2.134 60.076 62.100 0.184 0.000 1.127 40 T CB 0.247 69.192 68.868 0.128 0.000 0.952 40 T HN 0.173 8.452 8.240 0.065 0.000 0.540 41 P HA -0.097 4.399 4.420 0.126 0.000 0.272 41 P C -0.648 176.722 177.300 0.116 0.000 1.230 41 P CA -0.943 62.249 63.100 0.153 0.000 0.788 41 P CB 0.830 32.635 31.700 0.175 0.000 0.949 42 A N 1.294 124.167 122.820 0.088 0.000 1.940 42 A HA -0.285 4.076 4.320 0.070 0.000 0.219 42 A C 1.380 179.010 177.584 0.076 0.000 1.176 42 A CA 2.618 54.698 52.037 0.072 0.000 0.631 42 A CB -0.467 18.566 19.000 0.056 0.000 0.814 42 A HN 0.637 8.835 8.150 0.081 0.000 0.446 43 S N -2.272 113.476 115.700 0.079 0.000 2.383 43 S HA -0.232 4.278 4.470 0.067 0.000 0.227 43 S C 0.064 174.718 174.600 0.090 0.000 1.026 43 S CA 1.909 60.155 58.200 0.077 0.000 0.981 43 S CB 0.395 63.640 63.200 0.075 0.000 0.818 43 S HN 0.039 8.386 8.310 0.081 0.011 0.472 44 D N -0.079 120.388 120.400 0.112 0.000 2.420 44 D HA 0.338 5.050 4.640 0.120 0.000 0.255 44 D C -2.116 174.279 176.300 0.159 0.000 1.185 44 D CA -2.485 51.594 54.000 0.131 0.000 0.904 44 D CB 2.395 43.272 40.800 0.128 0.000 1.102 44 D HN -0.605 7.728 8.370 0.119 0.109 0.534 45 P HA -0.074 4.404 4.420 0.097 0.000 0.230 45 P C -0.558 176.800 177.300 0.097 0.000 1.158 45 P CA 1.188 64.366 63.100 0.130 0.000 0.769 45 P CB 0.783 32.569 31.700 0.143 0.000 0.807 46 H N -1.746 117.376 119.070 0.088 0.000 2.788 46 H HA 0.127 4.732 4.556 0.081 0.000 0.262 46 H C 0.215 175.620 175.328 0.128 0.000 0.968 46 H CA 0.364 56.464 56.048 0.087 0.000 1.218 46 H CB 1.220 31.017 29.762 0.058 0.000 1.443 46 H HN -0.307 8.079 8.280 0.290 0.068 0.478 47 G N -1.003 107.949 108.800 0.253 0.000 2.473 47 G HA2 -0.396 3.646 3.960 0.136 0.000 0.307 47 G HA3 -0.396 3.802 3.960 0.397 0.000 0.307 47 G C -0.012 175.003 174.900 0.193 0.000 0.937 47 G CA 1.165 46.406 45.100 0.235 0.000 0.947 47 G HN 0.154 8.493 8.290 0.236 0.093 0.513 48 D N -2.534 117.964 120.400 0.163 0.000 2.366 48 D HA -0.136 4.591 4.640 0.145 0.000 0.205 48 D C -0.041 176.292 176.300 0.056 0.000 1.022 48 D CA 0.782 54.859 54.000 0.128 0.000 0.868 48 D CB 0.226 41.117 40.800 0.152 0.000 0.953 48 D HN 0.373 8.828 8.370 0.185 0.026 0.514 49 N N -2.559 116.154 118.700 0.022 0.000 2.214 49 N HA -0.005 4.729 4.740 -0.011 0.000 0.214 49 N C -1.638 173.835 175.510 -0.061 0.000 1.132 49 N CA 0.007 53.046 53.050 -0.018 0.000 0.856 49 N CB 0.689 39.160 38.487 -0.026 0.000 1.020 49 N HN 0.005 8.371 8.380 0.039 0.038 0.509 50 L N -6.113 115.049 121.223 -0.102 0.000 2.436 50 L HA 0.770 5.104 4.340 -0.138 -0.077 0.268 50 L C -0.959 175.705 176.870 -0.343 0.000 0.974 50 L CA -1.376 53.350 54.840 -0.190 0.000 0.826 50 L CB 2.046 43.990 42.059 -0.193 0.000 1.291 50 L HN -0.806 7.299 8.230 -0.082 0.076 0.406 51 T N 1.867 116.274 114.554 -0.244 0.000 2.828 51 T HA 0.117 4.377 4.350 -0.150 0.000 0.290 51 T C -0.892 173.616 174.700 -0.319 0.000 1.019 51 T CA 0.455 62.434 62.100 -0.200 0.000 1.031 51 T CB 1.282 70.122 68.868 -0.048 0.000 1.001 51 T HN 0.292 8.437 8.240 -0.158 0.000 0.531 52 Y N 0.509 120.908 120.300 0.165 0.000 2.341 52 Y HA 0.557 5.383 4.550 0.103 -0.215 0.338 52 Y C -0.471 175.489 175.900 0.099 0.000 0.965 52 Y CA -1.065 57.140 58.100 0.174 0.000 1.108 52 Y CB 2.496 41.226 38.460 0.451 0.000 1.180 52 Y HN -0.310 8.103 8.280 0.221 0.000 0.458 53 S N 1.632 117.423 115.700 0.152 0.000 2.451 53 S HA 0.368 4.807 4.470 -0.052 0.000 0.301 53 S C -1.487 173.043 174.600 -0.117 0.000 1.116 53 S CA -1.008 57.163 58.200 -0.049 0.000 1.093 53 S CB 1.862 64.985 63.200 -0.129 0.000 1.017 53 S HN 0.876 9.180 8.310 0.172 0.109 0.482 54 V N 5.630 125.425 119.914 -0.199 0.000 2.378 54 V HA 0.438 4.842 4.120 0.096 -0.226 0.288 54 V C -1.126 174.881 176.094 -0.146 0.000 1.016 54 V CA -1.099 61.197 62.300 -0.007 0.000 0.840 54 V CB 1.676 33.640 31.823 0.236 0.000 0.994 54 V HN -0.156 7.916 8.190 -0.196 0.000 0.431 55 F N 6.997 126.997 119.950 0.084 0.000 2.388 55 F HA 0.623 5.293 4.527 -0.197 -0.261 0.358 55 F C 0.058 175.824 175.800 -0.055 0.000 1.122 55 F CA -2.519 55.441 58.000 -0.067 0.000 1.056 55 F CB 0.908 39.853 39.000 -0.090 0.000 1.155 55 F HN 0.686 9.205 8.300 0.545 0.108 0.461 56 Y N -0.451 119.850 120.300 0.002 0.000 2.377 56 Y HA 0.939 5.487 4.550 -0.417 -0.248 0.339 56 Y C -1.164 174.651 175.900 -0.141 0.000 1.011 56 Y CA -3.239 54.683 58.100 -0.297 0.000 1.093 56 Y CB 2.622 40.728 38.460 -0.589 0.000 1.201 56 Y HN 0.348 8.138 8.280 -0.816 0.000 0.455 57 T N 0.811 115.378 114.554 0.022 0.000 3.295 57 T HA 0.223 4.670 4.350 0.162 0.000 0.331 57 T C -1.356 173.441 174.700 0.161 0.000 1.142 57 T CA -0.633 61.530 62.100 0.106 0.000 1.078 57 T CB 1.775 70.651 68.868 0.013 0.000 1.150 57 T HN -0.018 8.190 8.240 -0.055 0.000 0.465 58 K N 8.731 129.255 120.400 0.207 0.000 2.561 58 K HA -0.205 4.101 4.320 -0.380 -0.214 0.280 58 K C 0.140 176.690 176.600 -0.084 0.000 0.975 58 K CA 0.881 57.107 56.287 -0.102 0.000 1.024 58 K CB 0.720 33.136 32.500 -0.139 0.000 0.883 58 K HN 0.555 8.985 8.250 0.300 0.000 0.496 59 E N 5.840 125.961 120.200 -0.133 0.000 2.694 59 E HA -0.393 3.929 4.350 -0.046 0.000 0.250 59 E C 0.675 177.241 176.600 -0.056 0.000 0.963 59 E CA 2.155 58.510 56.400 -0.074 0.000 0.949 59 E CB -0.135 29.518 29.700 -0.077 0.000 0.911 59 E HN -0.281 7.944 8.360 -0.224 0.000 0.500 60 G N 4.837 113.616 108.800 -0.035 0.000 2.399 60 G HA2 -0.426 3.519 3.960 -0.025 0.000 0.216 60 G HA3 -0.426 3.515 3.960 -0.031 0.000 0.216 60 G C -0.153 174.733 174.900 -0.023 0.000 1.096 60 G CA -0.283 44.800 45.100 -0.029 0.000 0.650 60 G HN 0.507 8.779 8.290 -0.029 0.000 0.512 61 I N 3.446 124.004 120.570 -0.020 0.000 2.710 61 I HA -0.069 4.095 4.170 -0.009 0.000 0.286 61 I C 0.364 176.475 176.117 -0.011 0.000 1.181 61 I CA -1.133 60.162 61.300 -0.008 0.000 1.430 61 I CB 0.310 38.316 38.000 0.010 0.000 1.367 61 I HN -0.304 7.805 8.210 -0.027 0.085 0.577 62 A N 5.969 128.780 122.820 -0.014 0.000 2.044 62 A HA -0.065 4.239 4.320 -0.028 0.000 0.213 62 A C 0.166 177.736 177.584 -0.023 0.000 1.169 62 A CA 1.211 53.234 52.037 -0.023 0.000 0.724 62 A CB 0.341 19.325 19.000 -0.026 0.000 0.840 62 A HN 0.142 8.285 8.150 -0.011 0.000 0.463 63 R N 0.752 121.244 120.500 -0.014 0.000 2.402 63 R HA -0.138 4.189 4.340 -0.022 0.000 0.331 63 R C -1.204 175.079 176.300 -0.029 0.000 1.040 63 R CA 0.166 56.256 56.100 -0.017 0.000 0.980 63 R CB -0.168 30.129 30.300 -0.005 0.000 0.967 63 R HN -0.445 7.820 8.270 -0.008 0.000 0.440 64 E N 5.301 125.470 120.200 -0.052 0.000 2.256 64 E HA 0.461 4.855 4.350 -0.149 -0.134 0.267 64 E C -1.204 175.284 176.600 -0.188 0.000 0.892 64 E CA -1.864 54.467 56.400 -0.115 0.000 0.775 64 E CB 2.595 32.268 29.700 -0.045 0.000 1.207 64 E HN -0.231 8.107 8.360 -0.036 0.000 0.420 65 R N 1.601 121.787 120.500 -0.522 0.000 2.514 65 R HA 0.389 4.569 4.340 -0.265 0.000 0.301 65 R C -1.260 174.632 176.300 -0.681 0.000 0.962 65 R CA -1.416 54.350 56.100 -0.557 0.000 0.882 65 R CB 2.340 32.308 30.300 -0.554 0.000 1.143 65 R HN 0.032 7.812 8.270 -0.817 0.000 0.452 66 V N 2.990 122.656 119.914 -0.413 0.000 2.539 66 V HA 0.378 4.223 4.120 -0.844 -0.231 0.292 66 V C -0.833 175.106 176.094 -0.259 0.000 1.045 66 V CA -2.055 59.887 62.300 -0.597 0.000 0.945 66 V CB 1.875 33.243 31.823 -0.759 0.000 0.993 66 V HN 0.365 8.401 8.190 -0.258 0.000 0.464 67 E N 7.880 127.983 120.200 -0.161 0.000 2.267 67 E HA 0.244 4.605 4.350 0.019 0.000 0.248 67 E C -1.558 175.044 176.600 0.005 0.000 0.899 67 E CA -1.431 54.983 56.400 0.024 0.000 0.764 67 E CB 2.188 32.006 29.700 0.198 0.000 1.227 67 E HN 0.253 8.346 8.360 -0.274 0.103 0.421 68 N N 8.338 127.031 118.700 -0.012 0.000 2.475 68 N HA 0.060 4.970 4.740 0.033 -0.150 0.267 68 N C -0.015 175.531 175.510 0.060 0.000 1.169 68 N CA 0.426 53.488 53.050 0.019 0.000 0.947 68 N CB 0.414 38.896 38.487 -0.007 0.000 1.061 68 N HN 0.372 8.736 8.380 -0.027 0.000 0.466 69 T N 0.951 115.586 114.554 0.134 0.000 2.866 69 T HA -0.176 4.256 4.350 0.137 0.000 0.293 69 T C 0.106 174.836 174.700 0.049 0.000 1.005 69 T CA 0.943 63.131 62.100 0.146 0.000 1.162 69 T CB 0.325 69.347 68.868 0.257 0.000 0.968 69 T HN -0.389 7.961 8.240 0.183 0.000 0.530 70 S N 4.701 120.401 115.700 0.000 0.000 2.434 70 S HA -0.352 4.004 4.470 -0.191 0.000 0.243 70 S C -0.470 173.845 174.600 -0.476 0.000 1.045 70 S CA 2.272 60.361 58.200 -0.185 0.000 1.019 70 S CB 0.347 63.489 63.200 -0.095 0.000 0.811 70 S HN 0.471 8.803 8.310 0.037 0.000 0.485 71 H N -2.181 116.914 119.070 0.043 0.000 2.894 71 H HA 0.401 4.976 4.556 0.033 0.000 0.367 71 H C -2.596 172.777 175.328 0.075 0.000 1.144 71 H CA -2.568 53.505 56.048 0.043 0.000 1.180 71 H CB 1.632 31.409 29.762 0.026 0.000 1.758 71 H HN -0.616 7.697 8.280 0.137 0.049 0.541 72 P HA -0.105 4.384 4.420 0.115 0.000 0.271 72 P C 0.401 177.797 177.300 0.161 0.000 1.216 72 P CA 0.736 63.910 63.100 0.124 0.000 0.771 72 P CB 0.173 31.908 31.700 0.058 0.000 0.864 73 G N 4.199 113.137 108.800 0.230 0.000 2.234 73 G HA2 -0.449 4.027 3.960 0.414 0.000 0.235 73 G HA3 -0.449 3.629 3.960 0.197 0.000 0.235 73 G C -0.638 174.454 174.900 0.320 0.000 0.997 73 G CA -0.318 44.969 45.100 0.311 0.000 0.623 73 G HN 0.197 8.618 8.290 0.218 0.000 0.514 74 E N 1.475 121.825 120.200 0.250 0.000 2.614 74 E HA -0.227 4.120 4.350 -0.006 0.000 0.245 74 E C -0.159 176.343 176.600 -0.164 0.000 1.039 74 E CA 0.577 57.013 56.400 0.061 0.000 0.948 74 E CB 0.090 29.838 29.700 0.079 0.000 0.937 74 E HN -0.664 7.771 8.360 0.273 0.089 0.498 75 M N 1.651 121.028 119.600 -0.371 0.000 2.682 75 M HA -0.071 3.712 4.480 -1.162 0.000 0.235 75 M C -1.371 174.189 176.300 -1.233 0.000 1.114 75 M CA 0.376 55.168 55.300 -0.846 0.000 1.053 75 M CB -0.269 32.031 32.600 -0.499 0.000 1.599 75 M HN 0.062 8.211 8.290 -0.234 0.000 0.520 76 Q N -3.994 115.292 119.800 -0.857 0.000 2.377 76 Q HA 0.393 4.250 4.340 -0.990 -0.112 0.279 76 Q C -2.056 173.702 176.000 -0.405 0.000 1.049 76 Q CA -0.996 54.386 55.803 -0.702 0.000 0.825 76 Q CB 3.983 32.494 28.738 -0.379 0.000 1.401 76 Q HN -0.692 7.135 8.270 -0.555 0.110 0.404 77 V N -0.287 119.484 119.914 -0.239 0.000 3.120 77 V HA 0.263 4.365 4.120 -0.030 0.000 0.303 77 V C -2.393 173.710 176.094 0.015 0.000 1.238 77 V CA -1.588 60.701 62.300 -0.018 0.000 1.008 77 V CB 4.280 36.210 31.823 0.179 0.000 1.064 77 V HN 0.159 8.194 8.190 -0.259 0.000 0.434 78 T N 6.963 121.520 114.554 0.005 0.000 2.829 78 T HA 0.477 5.018 4.350 0.067 -0.151 0.280 78 T C -0.787 173.918 174.700 0.008 0.000 0.999 78 T CA -0.763 61.336 62.100 -0.002 0.000 0.983 78 T CB 1.579 70.346 68.868 -0.168 0.000 0.968 78 T HN 0.229 8.468 8.240 -0.002 0.000 0.446 79 I N 6.578 127.182 120.570 0.056 0.000 2.412 79 I HA 0.219 4.352 4.170 -0.061 0.000 0.279 79 I C -1.603 174.505 176.117 -0.014 0.000 1.063 79 I CA -2.318 58.962 61.300 -0.032 0.000 1.193 79 I CB -1.827 36.143 38.000 -0.049 0.000 1.370 79 I HN 0.145 8.442 8.210 0.145 0.000 0.479 80 Q N 6.384 126.153 119.800 -0.053 0.000 2.222 80 Q HA 0.075 4.619 4.340 0.140 -0.120 0.211 80 Q C 0.000 175.964 176.000 -0.061 0.000 1.013 80 Q CA -0.170 55.629 55.803 -0.008 0.000 0.993 80 Q CB 1.355 30.051 28.738 -0.070 0.000 1.151 80 Q HN 0.066 8.288 8.270 -0.080 0.000 0.544 81 N N -4.810 113.880 118.700 -0.016 0.000 2.783 81 N HA -0.444 4.299 4.740 0.005 0.000 0.247 81 N C -1.056 174.415 175.510 -0.065 0.000 1.089 81 N CA 1.013 54.050 53.050 -0.023 0.000 0.690 81 N CB -1.851 36.626 38.487 -0.015 0.000 0.991 81 N HN 0.397 8.792 8.380 0.024 0.000 0.552 82 L N -4.632 116.554 121.223 -0.063 0.000 2.304 82 L HA 0.377 4.588 4.340 -0.214 0.000 0.268 82 L C -0.586 176.303 176.870 0.031 0.000 1.010 82 L CA -2.003 52.761 54.840 -0.128 0.000 0.813 82 L CB 2.751 44.680 42.059 -0.217 0.000 1.315 82 L HN -0.043 8.088 8.230 -0.005 0.096 0.445 83 M N 1.022 120.718 119.600 0.160 0.000 2.300 83 M HA 0.489 5.045 4.480 0.128 0.000 0.348 83 M C -2.074 174.356 176.300 0.217 0.000 1.151 83 M CA -3.018 52.406 55.300 0.207 0.000 1.046 83 M CB 1.954 34.702 32.600 0.247 0.000 1.647 83 M HN -0.112 8.298 8.290 0.201 0.000 0.451 84 P HA 0.014 4.528 4.420 0.080 -0.046 0.272 84 P C -1.202 176.140 177.300 0.070 0.000 1.223 84 P CA 0.393 63.542 63.100 0.082 0.000 0.784 84 P CB 0.436 32.164 31.700 0.047 0.000 0.923 85 A N -2.778 120.072 122.820 0.049 0.000 2.704 85 A HA -0.420 4.044 4.320 0.020 -0.132 0.299 85 A C -1.211 176.377 177.584 0.006 0.000 1.507 85 A CA 1.339 53.391 52.037 0.024 0.000 0.776 85 A CB -1.384 17.624 19.000 0.013 0.000 1.027 85 A HN 0.103 8.194 8.150 0.045 0.086 0.475 86 T N 0.307 114.870 114.554 0.015 0.000 2.928 86 T HA 0.223 4.490 4.350 -0.139 0.000 0.296 86 T C -0.675 173.876 174.700 -0.248 0.000 1.000 86 T CA -0.894 61.128 62.100 -0.130 0.000 0.989 86 T CB 2.371 71.150 68.868 -0.147 0.000 1.005 86 T HN 0.008 8.286 8.240 0.081 0.011 0.442 87 V N 6.580 126.323 119.914 -0.285 0.000 2.740 87 V HA -0.112 4.137 4.120 -0.037 -0.151 0.303 87 V C -0.838 174.984 176.094 -0.454 0.000 1.054 87 V CA -0.014 62.161 62.300 -0.207 0.000 1.106 87 V CB -0.193 31.557 31.823 -0.121 0.000 0.957 87 V HN 0.640 8.688 8.190 -0.237 0.000 0.486 88 Y N 3.754 124.078 120.300 0.040 0.000 2.433 88 Y HA 0.135 4.740 4.550 -0.104 -0.117 0.337 88 Y C -1.246 174.573 175.900 -0.135 0.000 1.026 88 Y CA -1.116 56.922 58.100 -0.103 0.000 1.037 88 Y CB 4.189 42.512 38.460 -0.228 0.000 1.245 88 Y HN 0.661 8.943 8.280 0.173 0.102 0.443 89 I N 2.536 123.096 120.570 -0.017 0.000 2.291 89 I HA 0.307 4.758 4.170 0.120 -0.209 0.292 89 I C -0.335 175.750 176.117 -0.052 0.000 1.064 89 I CA -2.348 58.963 61.300 0.019 0.000 1.269 89 I CB -1.618 36.396 38.000 0.024 0.000 1.418 89 I HN 0.455 8.559 8.210 0.006 0.109 0.485 90 F N 8.988 129.048 119.950 0.184 0.000 2.411 90 F HA 0.307 5.161 4.527 0.250 -0.177 0.350 90 F C -0.541 175.341 175.800 0.137 0.000 1.114 90 F CA -0.686 57.430 58.000 0.192 0.000 1.135 90 F CB 1.683 40.790 39.000 0.178 0.000 1.120 90 F HN 0.551 9.117 8.300 0.444 0.000 0.495 91 R N 2.856 123.541 120.500 0.308 0.000 2.451 91 R HA 0.413 4.832 4.340 0.132 0.000 0.307 91 R C -1.106 175.314 176.300 0.199 0.000 0.965 91 R CA -1.006 55.212 56.100 0.196 0.000 0.865 91 R CB 2.761 33.133 30.300 0.120 0.000 1.174 91 R HN 0.525 8.909 8.270 0.360 0.102 0.455 92 V N 4.865 124.766 119.914 -0.022 0.000 2.539 92 V HA 0.778 4.986 4.120 -0.177 -0.194 0.292 92 V C -1.309 174.702 176.094 -0.137 0.000 1.045 92 V CA -1.341 60.798 62.300 -0.269 0.000 0.945 92 V CB 1.624 32.881 31.823 -0.942 0.000 0.993 92 V HN 0.801 8.964 8.190 -0.046 0.000 0.464 93 M N 5.417 125.007 119.600 -0.018 0.000 2.531 93 M HA 0.493 4.989 4.480 0.025 0.000 0.286 93 M C -2.691 173.700 176.300 0.151 0.000 1.232 93 M CA -1.055 54.297 55.300 0.086 0.000 0.877 93 M CB 5.252 37.964 32.600 0.187 0.000 1.726 93 M HN 0.578 8.857 8.290 -0.019 0.000 0.463 94 A N 2.064 124.959 122.820 0.126 0.000 2.295 94 A HA 0.756 5.189 4.320 -0.051 -0.144 0.318 94 A C -1.736 175.842 177.584 -0.011 0.000 1.134 94 A CA -1.970 50.087 52.037 0.034 0.000 0.827 94 A CB 2.504 21.541 19.000 0.062 0.000 1.136 94 A HN 0.637 8.846 8.150 0.097 0.000 0.493 95 Q N -0.468 119.273 119.800 -0.099 0.000 2.271 95 Q HA 0.908 5.493 4.340 0.002 -0.243 0.268 95 Q C -1.428 174.523 176.000 -0.081 0.000 1.021 95 Q CA -0.945 54.831 55.803 -0.044 0.000 0.802 95 Q CB 4.335 33.065 28.738 -0.014 0.000 1.282 95 Q HN 0.389 8.516 8.270 -0.238 0.000 0.431 96 N N 2.557 121.226 118.700 -0.053 0.000 3.002 96 N HA 0.493 5.167 4.740 -0.109 0.000 0.331 96 N C 0.445 175.876 175.510 -0.131 0.000 1.384 96 N CA -2.005 50.981 53.050 -0.107 0.000 0.780 96 N CB 3.043 41.449 38.487 -0.135 0.000 1.492 96 N HN -0.407 7.969 8.380 -0.007 0.000 0.608 97 K N -2.937 117.331 120.400 -0.220 0.000 2.259 97 K HA -0.350 3.904 4.320 -0.110 0.000 0.206 97 K C 0.587 177.108 176.600 -0.133 0.000 1.044 97 K CA 2.681 58.848 56.287 -0.200 0.000 0.931 97 K CB -0.586 31.758 32.500 -0.261 0.000 0.726 97 K HN 0.359 8.468 8.250 -0.236 0.000 0.467 98 H N -1.363 117.706 119.070 -0.002 0.000 2.265 98 H HA -0.058 4.499 4.556 0.002 0.000 0.305 98 H C 1.061 176.392 175.328 0.005 0.000 1.054 98 H CA 1.275 57.324 56.048 0.002 0.000 1.296 98 H CB 0.504 30.268 29.762 0.003 0.000 1.395 98 H HN -0.440 7.833 8.280 -0.427 -0.249 0.502 99 G N -2.611 106.275 108.800 0.143 0.000 2.513 99 G HA2 -0.171 3.824 3.960 0.057 0.000 0.182 99 G HA3 -0.171 3.839 3.960 0.083 0.000 0.182 99 G C -1.888 173.056 174.900 0.074 0.000 1.190 99 G CA -0.275 44.876 45.100 0.083 0.000 0.987 99 G HN -0.296 8.093 8.290 0.164 0.000 0.479 100 S N 2.325 118.067 115.700 0.070 0.000 2.448 100 S HA 0.250 4.902 4.470 0.074 -0.137 0.279 100 S C 0.870 175.501 174.600 0.052 0.000 1.195 100 S CA -0.091 58.151 58.200 0.069 0.000 1.051 100 S CB 0.486 63.733 63.200 0.079 0.000 0.948 100 S HN 0.080 8.431 8.310 0.068 0.000 0.493 101 G N 4.894 113.725 108.800 0.052 0.000 2.620 101 G HA2 0.034 4.018 3.960 0.039 0.000 0.200 101 G HA3 0.034 4.023 3.960 0.048 0.000 0.200 101 G C -1.934 172.977 174.900 0.018 0.000 1.710 101 G CA -0.086 45.038 45.100 0.040 0.000 0.919 101 G HN -0.313 8.011 8.290 0.057 0.000 0.455 102 E N 0.313 120.522 120.200 0.016 0.000 2.199 102 E HA 0.072 4.409 4.350 -0.022 0.000 0.269 102 E C -1.450 175.140 176.600 -0.017 0.000 0.899 102 E CA -1.214 55.182 56.400 -0.007 0.000 0.772 102 E CB 1.473 31.173 29.700 -0.000 0.000 1.155 102 E HN -0.278 8.100 8.360 0.030 0.000 0.408 103 S N 6.204 121.870 115.700 -0.056 0.000 2.448 103 S HA 0.058 4.503 4.470 -0.043 0.000 0.279 103 S C 0.482 175.052 174.600 -0.049 0.000 1.195 103 S CA -0.639 57.516 58.200 -0.076 0.000 1.051 103 S CB 0.443 63.535 63.200 -0.180 0.000 0.948 103 S HN 0.286 8.554 8.310 -0.070 0.000 0.493 104 S N 6.584 122.260 115.700 -0.039 0.000 2.586 104 S HA -0.206 4.248 4.470 -0.026 0.000 0.256 104 S C -0.074 174.516 174.600 -0.018 0.000 1.392 104 S CA 1.061 59.240 58.200 -0.036 0.000 0.983 104 S CB 0.757 63.912 63.200 -0.075 0.000 0.897 104 S HN 0.368 8.558 8.310 -0.039 0.097 0.566 105 A N -0.640 122.179 122.820 -0.002 0.000 2.445 105 A HA 0.095 4.416 4.320 0.001 0.000 0.242 105 A C -1.550 176.053 177.584 0.031 0.000 1.075 105 A CA -1.329 50.715 52.037 0.011 0.000 0.777 105 A CB -0.343 18.668 19.000 0.018 0.000 1.013 105 A HN 0.199 8.348 8.150 -0.002 0.000 0.493 106 P HA -0.143 4.321 4.420 0.074 0.000 0.270 106 P C -1.761 175.591 177.300 0.086 0.000 1.242 106 P CA -0.489 62.646 63.100 0.058 0.000 0.768 106 P CB -0.008 31.712 31.700 0.032 0.000 0.820 107 L N 5.519 126.827 121.223 0.141 0.000 2.264 107 L HA 0.291 4.701 4.340 0.117 0.000 0.289 107 L C -1.359 175.636 176.870 0.208 0.000 1.044 107 L CA -1.260 53.678 54.840 0.164 0.000 0.807 107 L CB 2.448 44.620 42.059 0.189 0.000 1.192 107 L HN 0.459 8.792 8.230 0.172 0.000 0.425 108 R N 7.395 127.984 120.500 0.148 0.000 2.220 108 R HA 0.092 4.527 4.340 0.158 0.000 0.340 108 R C -1.253 175.150 176.300 0.172 0.000 1.076 108 R CA -0.061 56.125 56.100 0.143 0.000 0.920 108 R CB -0.242 30.105 30.300 0.080 0.000 1.062 108 R HN 0.408 8.744 8.270 0.111 0.000 0.469 109 V N 8.109 128.189 119.914 0.276 0.000 2.448 109 V HA 0.189 4.404 4.120 0.157 0.000 0.295 109 V C -1.860 174.384 176.094 0.249 0.000 1.025 109 V CA -0.986 61.472 62.300 0.263 0.000 0.859 109 V CB 2.254 34.274 31.823 0.328 0.000 0.988 109 V HN 0.459 8.861 8.190 0.353 0.000 0.431 110 E N 7.689 127.973 120.200 0.140 0.000 2.145 110 E HA 0.221 4.790 4.350 0.125 -0.144 0.270 110 E C -0.340 176.312 176.600 0.086 0.000 0.906 110 E CA -1.989 54.472 56.400 0.103 0.000 0.761 110 E CB 1.812 31.538 29.700 0.045 0.000 1.116 110 E HN 0.412 8.833 8.360 0.101 0.000 0.408 111 T N 4.746 119.370 114.554 0.118 0.000 2.619 111 T HA -0.079 4.283 4.350 0.020 0.000 0.330 111 T C 0.001 174.713 174.700 0.021 0.000 1.037 111 T CA 0.424 62.562 62.100 0.063 0.000 1.005 111 T CB 1.033 69.962 68.868 0.102 0.000 1.084 111 T HN -0.265 8.080 8.240 0.176 0.000 0.521 112 Q N -2.802 116.993 119.800 -0.008 0.000 2.266 112 Q HA 0.314 4.651 4.340 -0.005 0.000 0.261 112 Q C -2.002 173.997 176.000 -0.000 0.000 0.985 112 Q CA -2.774 53.022 55.803 -0.011 0.000 0.873 112 Q CB 0.493 29.212 28.738 -0.031 0.000 1.306 112 Q HN 0.197 8.451 8.270 -0.027 0.000 0.447 113 P HA -0.065 4.362 4.420 0.012 0.000 0.267 113 P C -0.595 176.708 177.300 0.005 0.000 1.328 113 P CA -0.119 62.985 63.100 0.006 0.000 0.990 113 P CB -0.278 31.424 31.700 0.004 0.000 1.168 114 E N 3.428 123.633 120.200 0.009 0.000 2.556 114 E HA -0.296 4.057 4.350 0.005 0.000 0.273 114 E C 0.434 177.039 176.600 0.008 0.000 1.123 114 E CA 0.936 57.341 56.400 0.009 0.000 1.033 114 E CB 0.266 29.975 29.700 0.016 0.000 1.025 114 E HN -0.200 8.168 8.360 0.014 0.000 0.465 115 S N 0.756 116.460 115.700 0.008 0.000 2.399 115 S HA -0.178 4.294 4.470 0.005 0.000 0.231 115 S C 0.328 174.933 174.600 0.008 0.000 1.022 115 S CA 1.742 59.946 58.200 0.007 0.000 0.983 115 S CB 0.543 63.747 63.200 0.007 0.000 0.803 115 S HN 0.287 8.602 8.310 0.008 0.000 0.480 116 G N -0.359 108.447 108.800 0.010 0.000 2.396 116 G HA2 -0.111 3.856 3.960 0.012 0.000 0.254 116 G HA3 -0.111 3.854 3.960 0.009 0.000 0.254 116 G C -1.884 173.023 174.900 0.011 0.000 1.248 116 G CA -0.796 44.311 45.100 0.011 0.000 1.033 116 G HN -0.638 7.641 8.290 0.012 0.019 0.502 117 P HA -0.032 4.394 4.420 0.011 0.000 0.215 117 P C -0.366 176.940 177.300 0.009 0.000 1.157 117 P CA 0.375 63.481 63.100 0.010 0.000 0.859 117 P CB 0.252 31.957 31.700 0.009 0.000 0.786 118 S N 0.495 116.199 115.700 0.007 0.000 2.946 118 S HA -0.067 4.407 4.470 0.006 0.000 0.349 118 S C 1.023 175.627 174.600 0.007 0.000 1.189 118 S CA 0.818 59.022 58.200 0.006 0.000 1.285 118 S CB -0.091 63.112 63.200 0.005 0.000 1.010 118 S HN 0.015 8.329 8.310 0.007 0.000 0.538 119 S N 5.875 121.579 115.700 0.007 0.000 2.353 119 S HA -0.159 4.315 4.470 0.008 0.000 0.222 119 S C 1.103 175.706 174.600 0.006 0.000 1.035 119 S CA 1.615 59.819 58.200 0.007 0.000 1.025 119 S CB 0.428 63.632 63.200 0.006 0.000 0.902 119 S HN 0.090 8.403 8.310 0.006 0.000 0.440 120 G N 0.000 108.803 108.800 0.005 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 120 G CA 0.000 45.102 45.100 0.004 0.000 0.502 120 G HN 0.000 8.293 8.290 0.005 0.000 0.925