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 2edi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSTR RVSVRDKLLV KEVAELEANL PCTCKVHFPD PNKLHCFQLT DATA SEQUENCE VTPDEGYYQG GKFQFETEVP DAYNMVPPKV KCLTKIWHPN ITETGEICLS DATA SEQUENCE LLREHSIDGT GWAPTRTLKD VVWGLNSLFT DLLNFDDPLN IEAAEHHLRD DATA SEQUENCE KEDFRNKVDD YIKRYARSGP SSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N 2.313 118.018 115.700 0.007 0.000 2.451 2 S HA 0.222 4.699 4.470 0.012 0.000 0.301 2 S C -1.161 173.444 174.600 0.009 0.000 1.116 2 S CA -0.209 57.996 58.200 0.009 0.000 1.093 2 S CB 0.846 64.049 63.200 0.006 0.000 1.017 2 S HN -0.025 8.289 8.310 0.006 0.000 0.482 3 S N 3.701 119.408 115.700 0.013 0.000 2.672 3 S HA 0.266 4.741 4.470 0.010 0.000 0.291 3 S C -1.246 173.362 174.600 0.013 0.000 1.145 3 S CA 0.658 58.865 58.200 0.013 0.000 1.013 3 S CB 0.563 63.772 63.200 0.015 0.000 1.017 3 S HN 0.416 8.735 8.310 0.016 0.000 0.487 4 G N 3.528 112.333 108.800 0.010 0.000 2.519 4 G HA2 -0.073 3.894 3.960 0.011 0.000 0.292 4 G HA3 -0.073 3.891 3.960 0.007 0.000 0.292 4 G C -1.463 173.440 174.900 0.005 0.000 1.507 4 G CA 0.518 45.623 45.100 0.008 0.000 0.806 4 G HN 0.005 8.300 8.290 0.008 0.000 0.523 5 S N -1.119 114.584 115.700 0.004 0.000 3.929 5 S HA -0.149 4.322 4.470 0.002 0.000 0.351 5 S C -0.422 174.180 174.600 0.003 0.000 1.021 5 S CA 1.786 59.987 58.200 0.003 0.000 1.049 5 S CB -0.778 62.422 63.200 0.001 0.000 0.872 5 S HN 0.883 9.196 8.310 0.005 0.000 0.479 6 S N -0.500 115.203 115.700 0.004 0.000 2.580 6 S HA 0.016 4.488 4.470 0.003 0.000 0.281 6 S C -0.203 174.400 174.600 0.005 0.000 1.129 6 S CA -0.239 57.964 58.200 0.004 0.000 0.862 6 S CB 1.070 64.273 63.200 0.004 0.000 1.090 6 S HN -0.256 8.058 8.310 0.005 0.000 0.451 7 G N 0.130 108.932 108.800 0.003 0.000 2.484 7 G HA2 0.002 3.964 3.960 0.003 0.000 0.235 7 G HA3 0.002 3.964 3.960 0.002 0.000 0.235 7 G C -0.022 174.881 174.900 0.004 0.000 1.282 7 G CA -0.390 44.712 45.100 0.003 0.000 0.857 7 G HN -0.110 8.182 8.290 0.003 0.000 0.571 8 S N 3.229 118.931 115.700 0.004 0.000 2.532 8 S HA 0.098 4.571 4.470 0.006 0.000 0.256 8 S C -0.550 174.052 174.600 0.002 0.000 1.298 8 S CA -0.285 57.918 58.200 0.005 0.000 1.166 8 S CB 0.203 63.408 63.200 0.009 0.000 1.022 8 S HN 0.053 8.365 8.310 0.003 0.000 0.480 9 T N 2.261 116.816 114.554 0.001 0.000 3.226 9 T HA 0.208 4.556 4.350 -0.004 0.000 0.378 9 T C -0.368 174.332 174.700 0.000 0.000 1.380 9 T CA -0.071 62.028 62.100 -0.001 0.000 1.396 9 T CB 0.722 69.589 68.868 -0.002 0.000 1.044 9 T HN 0.117 8.358 8.240 0.003 0.000 0.586 10 R N 5.120 125.621 120.500 0.001 0.000 2.473 10 R HA 0.212 4.554 4.340 0.003 0.000 0.303 10 R C -0.671 175.631 176.300 0.002 0.000 1.002 10 R CA -0.828 55.274 56.100 0.003 0.000 0.884 10 R CB 1.902 32.206 30.300 0.007 0.000 1.173 10 R HN 0.180 8.451 8.270 0.001 0.000 0.464 11 R N 5.383 125.884 120.500 0.001 0.000 2.503 11 R HA -0.329 4.008 4.340 -0.005 0.000 0.271 11 R C -0.278 176.025 176.300 0.006 0.000 0.960 11 R CA -0.375 55.725 56.100 0.001 0.000 1.104 11 R CB -0.040 30.262 30.300 0.004 0.000 0.879 11 R HN 0.119 8.390 8.270 0.002 0.000 0.420 12 V N 2.242 122.158 119.914 0.003 0.000 2.790 12 V HA -0.186 3.944 4.120 0.017 0.000 0.304 12 V C -0.227 175.882 176.094 0.024 0.000 1.142 12 V CA 1.754 64.063 62.300 0.015 0.000 1.282 12 V CB 0.452 32.284 31.823 0.016 0.000 0.877 12 V HN 0.087 8.274 8.190 -0.006 0.000 0.504 13 S N 6.402 122.122 115.700 0.033 0.000 3.829 13 S HA 0.019 4.505 4.470 0.027 0.000 0.201 13 S C 1.209 175.833 174.600 0.041 0.000 1.005 13 S CA 0.688 58.907 58.200 0.031 0.000 0.935 13 S CB 1.088 64.302 63.200 0.025 0.000 1.181 13 S HN 0.223 8.557 8.310 0.039 0.000 0.622 14 V N 1.545 121.488 119.914 0.047 0.000 2.323 14 V HA -0.263 3.883 4.120 0.044 0.000 0.244 14 V C 1.352 177.500 176.094 0.090 0.000 1.041 14 V CA 3.042 65.375 62.300 0.055 0.000 1.025 14 V CB -0.644 31.206 31.823 0.046 0.000 0.656 14 V HN 0.196 8.412 8.190 0.044 0.000 0.451 15 R N 0.804 121.377 120.500 0.121 0.000 2.115 15 R HA -0.547 3.975 4.340 0.305 0.000 0.239 15 R C 1.215 177.605 176.300 0.150 0.000 1.133 15 R CA 4.061 60.279 56.100 0.196 0.000 0.935 15 R CB -0.767 29.639 30.300 0.177 0.000 0.853 15 R HN 0.216 8.547 8.270 0.101 0.000 0.433 16 D N -2.116 118.343 120.400 0.098 0.000 2.230 16 D HA -0.413 4.278 4.640 0.084 0.000 0.189 16 D C 1.595 177.935 176.300 0.065 0.000 1.006 16 D CA 3.904 57.950 54.000 0.076 0.000 0.853 16 D CB -0.138 40.695 40.800 0.054 0.000 0.959 16 D HN 0.204 8.624 8.370 0.084 0.000 0.449 17 K N -1.801 118.632 120.400 0.056 0.000 2.147 17 K HA -0.286 4.050 4.320 0.026 0.000 0.205 17 K C 2.797 179.432 176.600 0.057 0.000 1.049 17 K CA 2.668 58.980 56.287 0.041 0.000 0.936 17 K CB -0.392 32.127 32.500 0.031 0.000 0.722 17 K HN -0.806 7.477 8.250 0.054 0.000 0.446 18 L N -1.013 120.269 121.223 0.099 0.000 2.201 18 L HA -0.300 4.099 4.340 0.099 0.000 0.212 18 L C 2.522 179.494 176.870 0.171 0.000 1.105 18 L CA 2.569 57.497 54.840 0.146 0.000 0.775 18 L CB -0.228 41.962 42.059 0.219 0.000 0.913 18 L HN 0.264 8.333 8.230 0.107 0.225 0.440 19 L N -0.185 121.117 121.223 0.132 0.000 2.056 19 L HA -0.109 4.283 4.340 0.087 0.000 0.202 19 L C 2.606 179.467 176.870 -0.016 0.000 1.086 19 L CA 2.785 57.664 54.840 0.064 0.000 0.758 19 L CB -0.649 41.440 42.059 0.049 0.000 0.912 19 L HN 0.258 8.422 8.230 0.124 0.140 0.446 20 V N -0.803 119.092 119.914 -0.032 0.000 2.313 20 V HA -0.637 3.396 4.120 -0.146 0.000 0.253 20 V C 1.513 177.565 176.094 -0.070 0.000 1.070 20 V CA 4.737 66.990 62.300 -0.080 0.000 1.057 20 V CB 0.005 31.798 31.823 -0.051 0.000 0.653 20 V HN -0.345 7.845 8.190 -0.001 0.000 0.450 21 K N -2.760 117.625 120.400 -0.026 0.000 2.025 21 K HA -0.306 3.997 4.320 -0.029 0.000 0.207 21 K C 1.826 178.414 176.600 -0.020 0.000 1.049 21 K CA 3.104 59.380 56.287 -0.018 0.000 0.933 21 K CB -0.540 31.962 32.500 0.003 0.000 0.714 21 K HN -0.613 7.623 8.250 -0.002 0.013 0.438 22 E N 0.294 120.496 120.200 0.003 0.000 2.008 22 E HA -0.256 4.247 4.350 0.009 -0.148 0.191 22 E C 2.300 178.875 176.600 -0.041 0.000 0.986 22 E CA 2.765 59.172 56.400 0.011 0.000 0.807 22 E CB -0.008 29.742 29.700 0.084 0.000 0.766 22 E HN -0.754 7.557 8.360 0.027 0.065 0.450 23 V N -0.569 119.288 119.914 -0.095 0.000 2.357 23 V HA -0.512 3.489 4.120 -0.199 0.000 0.257 23 V C 1.816 177.790 176.094 -0.199 0.000 1.082 23 V CA 3.487 65.657 62.300 -0.216 0.000 1.078 23 V CB -1.238 30.341 31.823 -0.405 0.000 0.663 23 V HN 0.365 8.416 8.190 -0.069 0.097 0.455 24 A N -0.735 121.991 122.820 -0.157 0.000 1.828 24 A HA -0.323 3.904 4.320 -0.155 0.000 0.215 24 A C 1.368 178.914 177.584 -0.063 0.000 1.203 24 A CA 2.960 54.924 52.037 -0.120 0.000 0.614 24 A CB -0.658 18.285 19.000 -0.095 0.000 0.844 24 A HN -0.692 7.355 8.150 -0.139 0.019 0.445 25 E N -1.302 118.877 120.200 -0.036 0.000 2.219 25 E HA -0.364 3.986 4.350 -0.001 0.000 0.198 25 E C 2.244 178.859 176.600 0.024 0.000 0.998 25 E CA 2.291 58.689 56.400 -0.003 0.000 0.818 25 E CB -0.258 29.442 29.700 -0.001 0.000 0.741 25 E HN -0.770 7.566 8.360 -0.040 0.000 0.477 26 L N 0.586 121.818 121.223 0.015 0.000 2.027 26 L HA -0.324 4.083 4.340 0.112 0.000 0.206 26 L C 1.575 178.489 176.870 0.073 0.000 1.074 26 L CA 3.512 58.390 54.840 0.063 0.000 0.745 26 L CB -0.157 41.922 42.059 0.034 0.000 0.898 26 L HN 0.375 8.469 8.230 -0.019 0.126 0.433 27 E N -2.405 117.806 120.200 0.018 0.000 2.333 27 E HA -0.322 4.062 4.350 0.057 0.000 0.198 27 E C 0.389 177.011 176.600 0.036 0.000 1.007 27 E CA 2.407 58.823 56.400 0.026 0.000 0.845 27 E CB -0.202 29.486 29.700 -0.020 0.000 0.766 27 E HN -0.391 7.951 8.360 -0.029 0.000 0.507 28 A N -3.852 118.991 122.820 0.038 0.000 2.085 28 A HA 0.022 4.362 4.320 0.033 0.000 0.208 28 A C 0.846 178.473 177.584 0.072 0.000 1.191 28 A CA 1.195 53.257 52.037 0.041 0.000 0.799 28 A CB 0.777 19.792 19.000 0.025 0.000 0.877 28 A HN -0.846 7.134 8.150 0.033 0.189 0.473 29 N N -2.337 116.432 118.700 0.114 0.000 2.405 29 N HA 0.010 4.848 4.740 0.163 0.000 0.175 29 N C 0.477 176.119 175.510 0.219 0.000 1.051 29 N CA 0.714 53.880 53.050 0.194 0.000 0.899 29 N CB 1.284 39.925 38.487 0.256 0.000 1.000 29 N HN -0.188 8.059 8.380 0.106 0.197 0.451 30 L N 2.163 123.489 121.223 0.171 0.000 2.593 30 L HA -0.176 4.253 4.340 0.148 0.000 0.287 30 L C -1.316 175.548 176.870 -0.011 0.000 1.243 30 L CA -0.224 54.678 54.840 0.105 0.000 0.890 30 L CB -0.374 41.743 42.059 0.097 0.000 1.134 30 L HN -0.091 8.102 8.230 0.150 0.128 0.502 31 P HA 0.034 4.359 4.420 -0.159 0.000 0.275 31 P C -0.534 176.715 177.300 -0.084 0.000 1.270 31 P CA -0.905 62.095 63.100 -0.167 0.000 0.791 31 P CB 0.608 32.136 31.700 -0.287 0.000 1.089 32 C N -2.850 116.404 119.300 -0.077 0.000 2.524 32 C HA 0.108 4.550 4.460 -0.030 0.000 0.301 32 C C 0.148 175.111 174.990 -0.045 0.000 1.296 32 C CA 0.994 59.985 59.018 -0.046 0.000 1.683 32 C CB -1.297 26.420 27.740 -0.038 0.000 1.764 32 C HN 0.251 8.423 8.230 -0.097 0.000 0.597 33 T N -4.338 110.181 114.554 -0.058 0.000 2.955 33 T HA 0.102 4.426 4.350 -0.043 0.000 0.251 33 T C -1.118 173.558 174.700 -0.040 0.000 1.002 33 T CA 0.343 62.412 62.100 -0.051 0.000 0.970 33 T CB 0.485 69.317 68.868 -0.060 0.000 1.091 33 T HN -0.257 7.821 8.240 -0.078 0.115 0.495 34 C N 1.272 120.553 119.300 -0.032 0.000 2.454 34 C HA 0.543 5.120 4.460 0.005 -0.114 0.336 34 C C -1.158 173.855 174.990 0.037 0.000 1.189 34 C CA -0.407 58.614 59.018 0.004 0.000 1.877 34 C CB 3.539 31.285 27.740 0.010 0.000 2.348 34 C HN -0.771 7.431 8.230 -0.047 0.000 0.508 35 K N 3.068 123.511 120.400 0.072 0.000 2.565 35 K HA 0.303 4.680 4.320 0.094 0.000 0.249 35 K C -2.248 174.451 176.600 0.165 0.000 0.958 35 K CA -1.519 54.827 56.287 0.099 0.000 0.806 35 K CB 2.121 34.664 32.500 0.071 0.000 1.194 35 K HN 0.622 8.798 8.250 0.079 0.122 0.434 36 V N 5.619 125.657 119.914 0.206 0.000 2.630 36 V HA 0.392 4.845 4.120 0.340 -0.129 0.305 36 V C -0.949 175.361 176.094 0.359 0.000 1.046 36 V CA -1.371 61.115 62.300 0.311 0.000 0.934 36 V CB 1.950 33.970 31.823 0.328 0.000 1.003 36 V HN 0.254 8.546 8.190 0.170 0.000 0.451 37 H N 7.050 126.300 119.070 0.300 0.000 3.042 37 H HA 0.229 4.958 4.556 0.289 0.000 0.345 37 H C -2.418 173.098 175.328 0.313 0.000 1.052 37 H CA -0.712 55.502 56.048 0.276 0.000 1.311 37 H CB 3.610 33.461 29.762 0.148 0.000 1.810 37 H HN 0.238 8.788 8.280 0.450 0.000 0.505 38 F N 5.928 125.608 119.950 -0.450 0.000 2.385 38 F HA 0.441 4.947 4.527 -0.035 0.000 0.360 38 F C -0.899 174.652 175.800 -0.415 0.000 1.122 38 F CA -3.760 54.080 58.000 -0.267 0.000 1.090 38 F CB 0.496 39.396 39.000 -0.167 0.000 1.150 38 F HN 0.388 8.637 8.300 -0.085 0.000 0.472 39 P HA -0.080 4.449 4.420 0.182 0.000 0.217 39 P C -1.370 175.960 177.300 0.051 0.000 1.151 39 P CA 1.030 64.177 63.100 0.078 0.000 0.828 39 P CB 0.592 32.353 31.700 0.101 0.000 0.788 40 D N -3.087 117.347 120.400 0.056 0.000 2.896 40 D HA 0.375 5.044 4.640 0.050 0.000 0.241 40 D C -1.233 175.126 176.300 0.098 0.000 1.188 40 D CA -2.345 51.691 54.000 0.060 0.000 0.879 40 D CB 2.111 42.936 40.800 0.042 0.000 1.553 40 D HN -0.508 7.893 8.370 0.052 0.000 0.515 41 P HA -0.088 4.378 4.420 0.076 0.000 0.217 41 P C -0.351 176.991 177.300 0.070 0.000 1.151 41 P CA 1.073 64.210 63.100 0.061 0.000 0.828 41 P CB 0.755 32.463 31.700 0.014 0.000 0.788 42 N N -2.131 116.606 118.700 0.061 0.000 2.133 42 N HA -0.262 4.513 4.740 0.059 0.000 0.193 42 N C -0.005 175.568 175.510 0.105 0.000 1.012 42 N CA 1.707 54.798 53.050 0.069 0.000 0.871 42 N CB -0.259 38.264 38.487 0.059 0.000 1.011 42 N HN 0.175 8.586 8.380 0.052 0.000 0.435 43 K N -0.534 119.926 120.400 0.101 0.000 2.389 43 K HA 0.207 4.666 4.320 0.231 0.000 0.261 43 K C -1.442 175.192 176.600 0.057 0.000 1.014 43 K CA -1.030 55.311 56.287 0.089 0.000 0.920 43 K CB 0.331 32.819 32.500 -0.019 0.000 1.149 43 K HN -0.805 7.480 8.250 0.081 0.014 0.444 44 L N 2.837 124.160 121.223 0.168 0.000 2.286 44 L HA -0.050 4.639 4.340 0.582 0.000 0.203 44 L C 1.177 178.186 176.870 0.231 0.000 1.068 44 L CA 1.311 56.337 54.840 0.310 0.000 0.811 44 L CB 0.665 42.841 42.059 0.194 0.000 0.989 44 L HN 0.353 8.738 8.230 0.259 0.000 0.467 45 H N -1.449 117.708 119.070 0.145 0.000 2.292 45 H HA -0.413 4.166 4.556 0.038 0.000 0.292 45 H C -0.127 175.287 175.328 0.144 0.000 1.100 45 H CA 1.972 58.070 56.048 0.083 0.000 1.238 45 H CB -0.781 28.988 29.762 0.013 0.000 1.355 45 H HN 0.146 8.683 8.280 0.428 0.000 0.484 46 C N -0.614 118.319 119.300 -0.612 0.000 2.325 46 C HA 0.723 5.304 4.460 -0.201 -0.242 0.347 46 C C -1.432 173.374 174.990 -0.307 0.000 1.263 46 C CA -2.821 55.979 59.018 -0.364 0.000 1.806 46 C CB 2.078 29.577 27.740 -0.403 0.000 2.405 46 C HN -0.916 6.278 8.230 -1.727 0.000 0.537 47 F N 2.856 122.496 119.950 -0.517 0.000 2.715 47 F HA 0.383 4.435 4.527 -0.792 0.000 0.318 47 F C -2.926 172.626 175.800 -0.414 0.000 1.141 47 F CA -1.995 55.525 58.000 -0.801 0.000 0.950 47 F CB 1.055 38.983 39.000 -1.786 0.000 1.374 47 F HN -0.421 7.547 8.300 -0.552 0.000 0.477 48 Q N -1.216 118.424 119.800 -0.267 0.000 2.307 48 Q HA 0.376 4.553 4.340 -0.273 0.000 0.262 48 Q C -1.625 174.409 176.000 0.056 0.000 0.961 48 Q CA -0.454 55.264 55.803 -0.143 0.000 0.882 48 Q CB 2.176 30.918 28.738 0.007 0.000 1.264 48 Q HN -0.012 8.151 8.270 -0.179 0.000 0.446 49 L N 5.328 126.547 121.223 -0.006 0.000 2.346 49 L HA 0.505 5.023 4.340 0.297 0.000 0.276 49 L C -2.066 174.925 176.870 0.201 0.000 1.006 49 L CA -1.064 53.884 54.840 0.179 0.000 0.817 49 L CB 4.078 46.234 42.059 0.162 0.000 1.272 49 L HN 0.737 8.901 8.230 -0.110 0.000 0.421 50 T N 7.688 122.352 114.554 0.184 0.000 2.863 50 T HA 0.737 5.390 4.350 0.223 -0.169 0.285 50 T C -1.679 173.085 174.700 0.107 0.000 1.009 50 T CA -1.100 61.095 62.100 0.159 0.000 0.989 50 T CB 2.162 71.087 68.868 0.096 0.000 1.004 50 T HN 0.284 8.636 8.240 0.187 0.000 0.455 51 V N 6.753 126.729 119.914 0.104 0.000 2.532 51 V HA 0.393 4.618 4.120 -0.012 -0.113 0.294 51 V C -2.540 173.525 176.094 -0.048 0.000 1.036 51 V CA -1.521 60.784 62.300 0.007 0.000 0.876 51 V CB 2.826 34.606 31.823 -0.072 0.000 1.012 51 V HN 0.475 8.774 8.190 0.180 0.000 0.432 52 T N 11.222 125.725 114.554 -0.085 0.000 2.991 52 T HA 0.652 5.029 4.350 -0.217 -0.157 0.347 52 T C -2.355 172.296 174.700 -0.082 0.000 1.122 52 T CA -2.388 59.630 62.100 -0.137 0.000 1.062 52 T CB 1.188 69.973 68.868 -0.139 0.000 1.043 52 T HN 0.587 8.792 8.240 -0.058 0.000 0.491 53 P HA 0.028 4.449 4.420 0.002 0.000 0.271 53 P C -1.066 176.250 177.300 0.026 0.000 1.216 53 P CA -0.398 62.707 63.100 0.009 0.000 0.771 53 P CB 1.078 32.825 31.700 0.079 0.000 0.864 54 D N -0.683 119.728 120.400 0.018 0.000 2.427 54 D HA 0.139 5.053 4.640 0.014 -0.266 0.224 54 D C -1.260 175.055 176.300 0.025 0.000 1.157 54 D CA -0.524 53.484 54.000 0.014 0.000 0.828 54 D CB 0.233 41.031 40.800 -0.003 0.000 0.974 54 D HN 0.219 8.596 8.370 0.011 0.000 0.498 55 E N -2.687 117.542 120.200 0.048 0.000 2.449 55 E HA 0.159 4.520 4.350 0.017 0.000 0.278 55 E C -0.632 175.998 176.600 0.050 0.000 0.992 55 E CA -0.883 55.538 56.400 0.035 0.000 0.807 55 E CB 2.958 32.673 29.700 0.025 0.000 1.350 55 E HN -0.805 7.507 8.360 0.072 0.092 0.462 56 G N 0.752 109.531 108.800 -0.035 0.000 2.525 56 G HA2 -0.345 3.418 3.960 -0.329 0.000 0.248 56 G HA3 -0.345 3.567 3.960 -0.080 0.000 0.248 56 G C 0.384 175.168 174.900 -0.193 0.000 1.238 56 G CA 0.329 45.321 45.100 -0.179 0.000 0.926 56 G HN 0.293 8.555 8.290 -0.046 0.000 0.574 57 Y N 2.323 122.672 120.300 0.082 0.000 2.269 57 Y HA -0.113 4.393 4.550 -0.074 0.000 0.294 57 Y C 1.245 177.045 175.900 -0.168 0.000 1.120 57 Y CA 1.707 59.731 58.100 -0.127 0.000 1.159 57 Y CB 0.208 38.461 38.460 -0.345 0.000 1.024 57 Y HN 0.368 8.512 8.280 -0.226 0.000 0.532 58 Y N -4.185 116.311 120.300 0.326 0.000 2.740 58 Y HA 0.017 4.722 4.550 0.258 0.000 0.356 58 Y C 0.885 176.858 175.900 0.121 0.000 1.101 58 Y CA -1.066 57.191 58.100 0.261 0.000 1.477 58 Y CB -2.253 36.426 38.460 0.365 0.000 1.296 58 Y HN 0.114 8.634 8.280 0.400 0.000 0.507 59 Q N 0.260 120.160 119.800 0.167 0.000 2.268 59 Q HA -0.321 4.154 4.340 0.087 -0.082 0.210 59 Q C 0.788 176.820 176.000 0.052 0.000 0.988 59 Q CA 2.388 58.243 55.803 0.087 0.000 0.883 59 Q CB -0.301 28.465 28.738 0.048 0.000 0.911 59 Q HN -0.722 7.509 8.270 0.133 0.118 0.430 60 G N -2.558 106.275 108.800 0.055 0.000 4.849 60 G HA2 0.240 4.180 3.960 -0.033 0.000 0.247 60 G HA3 0.240 4.196 3.960 -0.006 0.000 0.247 60 G C -1.754 173.117 174.900 -0.048 0.000 1.128 60 G CA -0.575 44.521 45.100 -0.007 0.000 0.864 60 G HN -0.153 8.154 8.290 0.096 0.041 0.567 61 G N 0.338 109.081 108.800 -0.094 0.000 2.588 61 G HA2 0.262 4.056 3.960 -0.278 0.000 0.312 61 G HA3 0.262 4.175 3.960 -0.079 0.000 0.312 61 G C -2.064 172.142 174.900 -1.157 0.000 1.257 61 G CA -0.935 43.933 45.100 -0.387 0.000 0.994 61 G HN -0.511 7.763 8.290 -0.025 0.000 0.498 62 K N 6.789 126.631 120.400 -0.931 0.000 2.249 62 K HA 0.136 4.085 4.320 -0.618 0.000 0.280 62 K C -1.323 174.678 176.600 -0.999 0.000 1.033 62 K CA -0.045 55.783 56.287 -0.764 0.000 0.946 62 K CB 1.173 33.479 32.500 -0.323 0.000 1.005 62 K HN 0.233 8.133 8.250 -0.583 0.000 0.469 63 F N 2.742 122.695 119.950 0.006 0.000 2.631 63 F HA 0.225 4.742 4.527 -0.016 0.000 0.308 63 F C -1.860 174.003 175.800 0.105 0.000 1.097 63 F CA -1.527 56.488 58.000 0.026 0.000 0.952 63 F CB 3.437 42.463 39.000 0.044 0.000 1.307 63 F HN -0.380 7.786 8.300 -0.224 0.000 0.450 64 Q N -1.792 118.102 119.800 0.157 0.000 2.351 64 Q HA 0.923 5.594 4.340 0.277 -0.164 0.273 64 Q C -0.773 175.171 176.000 -0.094 0.000 1.077 64 Q CA -1.590 54.288 55.803 0.126 0.000 0.843 64 Q CB 3.565 32.312 28.738 0.015 0.000 1.367 64 Q HN 0.089 8.393 8.270 0.055 0.000 0.449 65 F N -0.427 119.500 119.950 -0.038 0.000 2.574 65 F HA 0.264 4.749 4.527 -0.072 0.000 0.313 65 F C -1.574 174.099 175.800 -0.211 0.000 1.130 65 F CA -0.818 57.129 58.000 -0.088 0.000 0.936 65 F CB 4.286 43.256 39.000 -0.049 0.000 1.219 65 F HN 1.029 9.391 8.300 0.265 0.097 0.445 66 E N 4.208 124.346 120.200 -0.103 0.000 2.109 66 E HA 0.618 4.899 4.350 -0.383 -0.160 0.278 66 E C -0.620 175.814 176.600 -0.277 0.000 0.954 66 E CA -1.747 54.501 56.400 -0.253 0.000 0.779 66 E CB 2.355 31.939 29.700 -0.194 0.000 1.093 66 E HN 0.438 8.743 8.360 -0.092 0.000 0.401 67 T N 10.206 124.442 114.554 -0.529 0.000 2.829 67 T HA 0.289 4.657 4.350 -0.191 -0.133 0.282 67 T C -1.570 172.985 174.700 -0.241 0.000 0.990 67 T CA 0.332 62.213 62.100 -0.365 0.000 1.028 67 T CB 1.769 70.416 68.868 -0.368 0.000 0.951 67 T HN -0.043 7.652 8.240 -0.908 0.000 0.460 68 E N 5.679 125.815 120.200 -0.106 0.000 2.210 68 E HA 0.440 4.794 4.350 0.006 0.000 0.266 68 E C -2.147 174.432 176.600 -0.035 0.000 0.883 68 E CA -2.057 54.325 56.400 -0.030 0.000 0.761 68 E CB 3.765 33.453 29.700 -0.020 0.000 1.156 68 E HN 0.583 8.762 8.360 -0.098 0.122 0.412 69 V N 7.132 127.051 119.914 0.007 0.000 2.313 69 V HA 0.275 4.279 4.120 -0.194 0.000 0.278 69 V C -1.632 174.434 176.094 -0.048 0.000 1.017 69 V CA -3.092 59.135 62.300 -0.120 0.000 0.823 69 V CB 0.664 32.309 31.823 -0.296 0.000 1.010 69 V HN 0.288 8.558 8.190 0.132 0.000 0.443 70 P HA 0.073 4.462 4.420 -0.051 0.000 0.282 70 P C -1.366 175.943 177.300 0.015 0.000 1.286 70 P CA -0.849 62.236 63.100 -0.025 0.000 0.777 70 P CB 0.944 32.630 31.700 -0.023 0.000 1.184 71 D N -1.931 118.472 120.400 0.004 0.000 2.117 71 D HA -0.304 4.352 4.640 0.026 0.000 0.198 71 D C 1.489 177.831 176.300 0.071 0.000 0.982 71 D CA 2.516 56.532 54.000 0.027 0.000 0.828 71 D CB -0.122 40.681 40.800 0.004 0.000 0.967 71 D HN 0.273 8.634 8.370 -0.014 0.000 0.464 72 A N -0.335 122.521 122.820 0.060 0.000 1.903 72 A HA -0.260 4.095 4.320 0.057 0.000 0.219 72 A C 0.745 178.396 177.584 0.111 0.000 1.191 72 A CA 1.774 53.851 52.037 0.068 0.000 0.638 72 A CB -0.224 18.803 19.000 0.044 0.000 0.823 72 A HN -0.184 7.988 8.150 0.037 0.000 0.451 73 Y N -0.653 119.647 120.300 -0.000 0.000 3.119 73 Y HA -0.356 4.436 4.550 0.066 -0.201 0.348 73 Y C -0.761 175.193 175.900 0.090 0.000 1.267 73 Y CA 0.076 58.201 58.100 0.042 0.000 1.578 73 Y CB 0.689 39.154 38.460 0.009 0.000 1.198 73 Y HN -0.119 8.276 8.280 0.190 -0.000 0.615 74 N N 2.060 120.580 118.700 -0.299 0.000 2.485 74 N HA -0.188 3.448 4.740 -1.840 0.000 0.199 74 N C 0.679 176.201 175.510 0.020 0.000 1.236 74 N CA 0.515 53.122 53.050 -0.739 0.000 0.852 74 N CB -0.609 37.478 38.487 -0.666 0.000 1.018 74 N HN 0.248 8.523 8.380 -0.176 0.000 0.457 75 M N -0.910 118.726 119.600 0.060 0.000 2.149 75 M HA -0.269 4.295 4.480 0.140 0.000 0.261 75 M C -0.135 176.294 176.300 0.215 0.000 1.064 75 M CA 2.379 57.762 55.300 0.139 0.000 1.102 75 M CB -0.696 31.952 32.600 0.080 0.000 1.369 75 M HN 0.022 8.146 8.290 0.025 0.181 0.408 76 V N -10.191 109.741 119.914 0.030 0.000 2.914 76 V HA 0.391 4.372 4.120 -0.232 0.000 0.314 76 V C -2.841 172.736 176.094 -0.862 0.000 1.084 76 V CA -5.763 56.369 62.300 -0.280 0.000 0.963 76 V CB 0.675 32.416 31.823 -0.137 0.000 1.025 76 V HN -0.731 7.481 8.190 0.038 0.000 0.432 77 P HA 0.268 3.163 4.420 -2.541 0.000 0.271 77 P C -1.918 175.031 177.300 -0.585 0.000 1.216 77 P CA -1.731 60.474 63.100 -1.492 0.000 0.776 77 P CB -0.449 30.752 31.700 -0.833 0.000 0.881 78 P HA -0.013 4.364 4.420 -0.182 -0.066 0.271 78 P C -1.025 176.190 177.300 -0.141 0.000 1.216 78 P CA -0.722 62.251 63.100 -0.211 0.000 0.776 78 P CB 1.066 32.661 31.700 -0.174 0.000 0.881 79 K N 2.266 122.604 120.400 -0.102 0.000 2.316 79 K HA 0.062 4.341 4.320 -0.069 0.000 0.289 79 K C -0.564 175.999 176.600 -0.062 0.000 1.070 79 K CA -0.626 55.618 56.287 -0.072 0.000 0.928 79 K CB 0.192 32.656 32.500 -0.060 0.000 1.039 79 K HN 0.109 8.301 8.250 -0.097 0.000 0.480 80 V N 5.559 125.451 119.914 -0.038 0.000 2.495 80 V HA 0.653 4.984 4.120 -0.055 -0.244 0.298 80 V C -1.288 174.810 176.094 0.006 0.000 1.031 80 V CA -1.506 60.785 62.300 -0.016 0.000 0.871 80 V CB 2.287 34.128 31.823 0.030 0.000 0.988 80 V HN 0.390 8.562 8.190 -0.029 0.000 0.432 81 K N 4.377 124.770 120.400 -0.012 0.000 2.468 81 K HA 0.440 4.749 4.320 -0.018 0.000 0.252 81 K C -1.739 174.795 176.600 -0.111 0.000 0.932 81 K CA -2.129 54.133 56.287 -0.041 0.000 0.794 81 K CB 3.468 35.928 32.500 -0.067 0.000 1.241 81 K HN 0.551 8.779 8.250 -0.036 0.000 0.428 82 C N 5.608 124.790 119.300 -0.197 0.000 2.632 82 C HA -0.072 3.888 4.460 -0.834 0.000 0.415 82 C C 0.546 175.335 174.990 -0.334 0.000 1.332 82 C CA -0.247 58.474 59.018 -0.495 0.000 1.874 82 C CB -0.292 27.133 27.740 -0.525 0.000 2.596 82 C HN 0.922 9.077 8.230 -0.125 0.000 0.590 83 L N 5.652 126.664 121.223 -0.353 0.000 2.269 83 L HA 0.123 4.363 4.340 -0.166 0.000 0.200 83 L C 0.873 177.645 176.870 -0.162 0.000 1.069 83 L CA 1.029 55.746 54.840 -0.204 0.000 0.804 83 L CB 0.392 42.355 42.059 -0.159 0.000 0.987 83 L HN -0.211 7.722 8.230 -0.495 0.000 0.468 84 T N -0.922 113.532 114.554 -0.166 0.000 2.813 84 T HA -0.027 4.310 4.350 -0.021 0.000 0.297 84 T C -1.143 173.526 174.700 -0.052 0.000 1.036 84 T CA 0.703 62.776 62.100 -0.044 0.000 1.044 84 T CB 0.963 69.891 68.868 0.100 0.000 0.993 84 T HN -0.667 7.425 8.240 -0.248 0.000 0.535 85 K N 3.554 123.978 120.400 0.039 0.000 2.211 85 K HA 0.085 4.546 4.320 0.005 -0.139 0.275 85 K C -1.401 175.319 176.600 0.200 0.000 1.024 85 K CA -0.526 55.802 56.287 0.068 0.000 0.887 85 K CB 0.856 33.356 32.500 0.001 0.000 1.084 85 K HN 0.209 8.516 8.250 0.094 0.000 0.463 86 I N 2.485 123.138 120.570 0.138 0.000 2.802 86 I HA 0.182 4.561 4.170 0.348 0.000 0.298 86 I C -0.953 175.309 176.117 0.242 0.000 1.176 86 I CA -1.343 60.057 61.300 0.167 0.000 1.025 86 I CB 3.808 41.669 38.000 -0.232 0.000 1.243 86 I HN 0.053 8.307 8.210 0.074 0.000 0.424 87 W N 4.577 125.904 121.300 0.045 0.000 3.468 87 W HA -0.063 4.482 4.660 -0.192 0.000 0.352 87 W C -1.933 174.617 176.519 0.051 0.000 1.212 87 W CA -0.540 56.696 57.345 -0.181 0.000 1.770 87 W CB -0.055 28.979 29.460 -0.709 0.000 1.005 87 W HN 0.250 8.707 8.180 0.462 0.000 0.766 88 H N 2.482 121.526 119.070 -0.044 0.000 2.683 88 H HA 0.184 4.803 4.556 0.106 0.000 0.339 88 H C -1.288 173.881 175.328 -0.266 0.000 1.081 88 H CA 0.543 56.543 56.048 -0.079 0.000 1.432 88 H CB 2.901 32.577 29.762 -0.144 0.000 1.462 88 H HN -0.363 7.884 8.280 0.163 0.130 0.557 89 P HA -0.108 4.071 4.420 -0.402 0.000 0.219 89 P C 0.746 177.889 177.300 -0.262 0.000 1.150 89 P CA 2.207 65.041 63.100 -0.443 0.000 0.814 89 P CB 0.920 32.215 31.700 -0.674 0.000 0.787 90 N N -2.015 116.634 118.700 -0.084 0.000 2.290 90 N HA -0.082 4.595 4.740 -0.106 0.000 0.179 90 N C 0.118 175.618 175.510 -0.017 0.000 1.016 90 N CA 2.116 55.156 53.050 -0.018 0.000 0.871 90 N CB 1.539 40.032 38.487 0.010 0.000 0.987 90 N HN -0.454 7.895 8.380 -0.019 0.020 0.431 91 I N 0.968 121.558 120.570 0.032 0.000 2.310 91 I HA 0.329 4.713 4.170 -0.056 -0.248 0.287 91 I C -0.778 175.303 176.117 -0.059 0.000 1.073 91 I CA -0.908 60.360 61.300 -0.053 0.000 1.216 91 I CB -0.276 37.663 38.000 -0.102 0.000 1.415 91 I HN -0.899 7.470 8.210 0.265 0.000 0.480 92 T N 4.616 119.126 114.554 -0.073 0.000 2.636 92 T HA -0.191 4.096 4.350 -0.106 0.000 0.348 92 T C 1.147 175.815 174.700 -0.054 0.000 1.076 92 T CA 0.223 62.277 62.100 -0.077 0.000 1.064 92 T CB 0.957 69.786 68.868 -0.065 0.000 0.995 92 T HN -0.543 7.656 8.240 -0.069 0.000 0.547 93 E N -0.395 119.793 120.200 -0.020 0.000 2.216 93 E HA -0.076 4.304 4.350 0.051 0.000 0.192 93 E C 1.494 178.083 176.600 -0.020 0.000 0.988 93 E CA 3.819 60.237 56.400 0.030 0.000 0.834 93 E CB -0.288 29.480 29.700 0.113 0.000 0.772 93 E HN 0.481 8.825 8.360 -0.026 0.000 0.479 94 T N -2.749 111.783 114.554 -0.036 0.000 2.612 94 T HA -0.250 4.066 4.350 -0.056 0.000 0.259 94 T C 0.768 175.420 174.700 -0.080 0.000 1.065 94 T CA 1.737 63.804 62.100 -0.054 0.000 1.167 94 T CB 0.174 69.015 68.868 -0.045 0.000 0.863 94 T HN 0.020 8.219 8.240 -0.030 0.023 0.407 95 G N 1.163 109.913 108.800 -0.084 0.000 3.937 95 G HA2 -0.051 3.839 3.960 -0.149 0.000 0.232 95 G HA3 -0.051 3.937 3.960 -0.116 -0.098 0.232 95 G C -1.994 172.853 174.900 -0.088 0.000 3.605 95 G CA -0.037 44.996 45.100 -0.112 0.000 0.702 95 G HN -0.642 7.606 8.290 -0.070 0.000 0.296 96 E N 0.380 120.537 120.200 -0.072 0.000 2.212 96 E HA 0.444 4.767 4.350 -0.045 0.000 0.268 96 E C -1.806 174.773 176.600 -0.035 0.000 0.902 96 E CA -1.826 54.544 56.400 -0.050 0.000 0.779 96 E CB 3.411 33.083 29.700 -0.046 0.000 1.172 96 E HN -0.509 7.805 8.360 -0.076 0.000 0.409 97 I N 0.614 121.175 120.570 -0.015 0.000 2.693 97 I HA 0.236 4.403 4.170 -0.005 0.000 0.303 97 I C -0.269 175.837 176.117 -0.017 0.000 1.025 97 I CA -2.348 58.953 61.300 0.001 0.000 1.086 97 I CB 2.235 40.263 38.000 0.047 0.000 1.268 97 I HN 0.177 8.376 8.210 -0.017 0.000 0.440 98 C N 6.995 126.277 119.300 -0.030 0.000 3.169 98 C HA 0.194 4.641 4.460 -0.022 0.000 0.232 98 C C -1.783 173.190 174.990 -0.027 0.000 1.316 98 C CA -1.243 57.756 59.018 -0.032 0.000 1.545 98 C CB -0.994 26.717 27.740 -0.048 0.000 1.785 98 C HN 0.404 8.716 8.230 -0.040 -0.106 0.454 99 L N 3.414 124.633 121.223 -0.007 0.000 2.317 99 L HA 0.302 4.640 4.340 -0.004 0.000 0.281 99 L C 0.282 177.168 176.870 0.026 0.000 1.024 99 L CA -1.013 53.832 54.840 0.008 0.000 0.810 99 L CB 3.185 45.258 42.059 0.023 0.000 1.240 99 L HN -0.337 7.892 8.230 -0.002 0.000 0.427 100 S N 6.831 122.549 115.700 0.031 0.000 2.345 100 S HA -0.230 4.261 4.470 0.035 0.000 0.219 100 S C 1.494 176.139 174.600 0.075 0.000 1.031 100 S CA 2.812 61.037 58.200 0.042 0.000 0.984 100 S CB -0.354 62.865 63.200 0.032 0.000 0.874 100 S HN 0.411 8.735 8.310 0.024 0.000 0.451 101 L N -2.285 118.993 121.223 0.093 0.000 2.189 101 L HA -0.154 4.425 4.340 0.135 -0.159 0.214 101 L C 0.053 177.068 176.870 0.243 0.000 1.097 101 L CA 2.321 57.255 54.840 0.156 0.000 0.764 101 L CB -0.583 41.570 42.059 0.156 0.000 0.900 101 L HN -0.215 8.059 8.230 0.074 0.000 0.436 102 L N -4.550 116.764 121.223 0.151 0.000 2.715 102 L HA -0.058 4.346 4.340 0.107 0.000 0.238 102 L C -0.428 176.473 176.870 0.052 0.000 1.212 102 L CA -0.407 54.489 54.840 0.093 0.000 1.017 102 L CB -1.484 40.600 42.059 0.041 0.000 1.269 102 L HN -0.575 7.589 8.230 0.109 0.131 0.452 103 R N -0.443 120.111 120.500 0.090 0.000 2.387 103 R HA 0.198 4.559 4.340 0.035 0.000 0.314 103 R C -1.195 175.149 176.300 0.073 0.000 0.958 103 R CA -1.674 54.463 56.100 0.062 0.000 0.846 103 R CB 1.729 32.063 30.300 0.057 0.000 1.147 103 R HN -0.114 8.051 8.270 0.133 0.185 0.447 104 E N 4.079 124.304 120.200 0.043 0.000 2.344 104 E HA -0.077 4.261 4.350 -0.019 0.000 0.270 104 E C -0.282 176.368 176.600 0.084 0.000 1.021 104 E CA 0.322 56.736 56.400 0.023 0.000 0.887 104 E CB 0.635 30.361 29.700 0.043 0.000 0.997 104 E HN 0.459 8.838 8.360 0.032 0.000 0.429 105 H N -0.924 118.200 119.070 0.089 0.000 2.458 105 H HA -0.360 4.234 4.556 0.064 0.000 0.322 105 H C -0.698 174.659 175.328 0.047 0.000 1.038 105 H CA 0.165 56.250 56.048 0.062 0.000 1.120 105 H CB -1.728 28.061 29.762 0.045 0.000 1.489 105 H HN 0.433 8.495 8.280 -0.363 0.000 0.399 106 S N -2.076 113.692 115.700 0.113 0.000 3.712 106 S HA -0.319 4.197 4.470 0.076 0.000 0.442 106 S C 1.779 176.425 174.600 0.076 0.000 1.086 106 S CA 0.839 59.088 58.200 0.081 0.000 1.356 106 S CB 0.125 63.361 63.200 0.061 0.000 0.876 106 S HN -0.708 7.636 8.310 0.086 0.017 0.547 107 I N 4.102 124.713 120.570 0.069 0.000 2.381 107 I HA -0.378 3.826 4.170 0.057 0.000 0.255 107 I C -0.082 176.058 176.117 0.038 0.000 1.140 107 I CA 1.700 63.030 61.300 0.051 0.000 1.404 107 I CB -0.291 37.731 38.000 0.036 0.000 1.075 107 I HN 0.590 8.841 8.210 0.069 0.000 0.433 108 D N 0.673 121.094 120.400 0.035 0.000 2.084 108 D HA -0.123 4.530 4.640 0.021 0.000 0.196 108 D C 0.782 177.097 176.300 0.026 0.000 0.985 108 D CA 2.132 56.147 54.000 0.026 0.000 0.826 108 D CB 0.327 41.140 40.800 0.023 0.000 0.978 108 D HN -0.245 8.105 8.370 0.039 0.044 0.456 109 G N -2.606 106.213 108.800 0.031 0.000 4.332 109 G HA2 -0.121 3.857 3.960 0.030 0.000 0.198 109 G HA3 -0.121 3.850 3.960 0.018 0.000 0.198 109 G C -0.938 173.974 174.900 0.022 0.000 1.460 109 G CA 0.126 45.241 45.100 0.025 0.000 0.900 109 G HN -0.346 7.966 8.290 0.036 0.000 0.325 110 T N 1.704 116.270 114.554 0.019 0.000 2.848 110 T HA 0.143 4.496 4.350 0.005 0.000 0.283 110 T C -0.230 174.490 174.700 0.033 0.000 0.919 110 T CA -0.231 61.879 62.100 0.017 0.000 1.071 110 T CB -0.465 68.412 68.868 0.015 0.000 0.912 110 T HN -0.245 8.007 8.240 0.020 0.000 0.570 111 G N 3.847 112.668 108.800 0.036 0.000 3.291 111 G HA2 0.395 4.618 3.960 0.087 0.000 0.173 111 G HA3 0.395 4.468 3.960 0.077 -0.067 0.173 111 G C -1.983 172.988 174.900 0.119 0.000 1.099 111 G CA -0.682 44.465 45.100 0.078 0.000 0.794 111 G HN -0.446 7.852 8.290 0.014 0.000 0.651 112 W N 1.735 122.998 121.300 -0.062 0.000 2.485 112 W HA 0.317 4.988 4.660 -0.043 -0.037 0.364 112 W C -2.596 173.868 176.519 -0.092 0.000 1.171 112 W CA -0.412 56.894 57.345 -0.065 0.000 1.304 112 W CB 2.174 31.598 29.460 -0.061 0.000 1.335 112 W HN -0.366 7.942 8.180 0.212 0.000 0.643 113 A N -0.001 121.978 122.820 -1.403 0.000 2.583 113 A HA 0.312 4.308 4.320 -0.541 0.000 0.292 113 A C -2.654 174.234 177.584 -1.160 0.000 1.045 113 A CA -0.636 50.840 52.037 -0.935 0.000 0.672 113 A CB 1.071 19.776 19.000 -0.493 0.000 1.283 113 A HN -0.146 6.350 8.150 -2.757 0.000 0.419 114 P HA 0.002 4.229 4.420 -0.322 0.000 0.239 114 P C -0.890 176.195 177.300 -0.358 0.000 1.184 114 P CA 0.986 63.871 63.100 -0.359 0.000 0.760 114 P CB -0.045 31.551 31.700 -0.173 0.000 0.884 115 T N -3.981 110.322 114.554 -0.418 0.000 2.894 115 T HA -0.118 4.093 4.350 -0.233 0.000 0.258 115 T C 0.244 174.742 174.700 -0.337 0.000 1.043 115 T CA 0.665 62.578 62.100 -0.311 0.000 1.141 115 T CB 0.328 69.039 68.868 -0.262 0.000 0.873 115 T HN -0.337 7.492 8.240 -0.506 0.108 0.449 116 R N -0.289 119.910 120.500 -0.501 0.000 2.571 116 R HA 0.066 4.232 4.340 -0.290 0.000 0.259 116 R C -0.934 175.185 176.300 -0.302 0.000 1.226 116 R CA -0.745 55.106 56.100 -0.414 0.000 1.157 116 R CB 1.864 31.890 30.300 -0.456 0.000 1.220 116 R HN -0.697 7.159 8.270 -0.691 0.000 0.605 117 T N -3.565 110.954 114.554 -0.057 0.000 2.711 117 T HA 0.159 4.766 4.350 0.428 0.000 0.302 117 T C -0.510 174.385 174.700 0.326 0.000 1.373 117 T CA -1.435 60.799 62.100 0.224 0.000 1.000 117 T CB 2.975 71.912 68.868 0.117 0.000 1.483 117 T HN -0.566 7.775 8.240 -0.077 -0.148 0.499 118 L N 2.085 123.541 121.223 0.389 0.000 2.450 118 L HA -0.270 4.271 4.340 0.336 0.000 0.225 118 L C 0.763 177.754 176.870 0.201 0.000 1.145 118 L CA 2.407 57.421 54.840 0.291 0.000 0.801 118 L CB -0.028 42.154 42.059 0.204 0.000 0.924 118 L HN 0.328 8.842 8.230 0.474 0.000 0.447 119 K N -1.795 118.670 120.400 0.109 0.000 2.116 119 K HA -0.283 4.123 4.320 0.143 0.000 0.203 119 K C 1.697 178.205 176.600 -0.153 0.000 1.052 119 K CA 3.066 59.364 56.287 0.019 0.000 0.952 119 K CB -0.291 32.159 32.500 -0.084 0.000 0.729 119 K HN -0.659 7.575 8.250 0.105 0.079 0.446 120 D N -0.583 119.717 120.400 -0.166 0.000 2.213 120 D HA -0.089 4.261 4.640 -0.482 0.000 0.205 120 D C 2.290 178.633 176.300 0.073 0.000 0.961 120 D CA 3.416 57.296 54.000 -0.200 0.000 0.853 120 D CB 0.743 41.429 40.800 -0.190 0.000 0.967 120 D HN -0.232 7.991 8.370 -0.071 0.105 0.496 121 V N -2.765 117.251 119.914 0.170 0.000 2.594 121 V HA -0.290 3.950 4.120 0.199 0.000 0.253 121 V C 1.450 177.658 176.094 0.190 0.000 1.069 121 V CA 3.779 66.207 62.300 0.214 0.000 1.082 121 V CB -0.153 31.834 31.823 0.273 0.000 0.680 121 V HN -0.359 7.943 8.190 0.187 0.000 0.469 122 V N 0.298 120.356 119.914 0.241 0.000 2.535 122 V HA -0.275 3.931 4.120 0.143 0.000 0.246 122 V C 1.946 178.212 176.094 0.287 0.000 1.045 122 V CA 4.126 66.571 62.300 0.242 0.000 1.058 122 V CB 0.076 32.078 31.823 0.299 0.000 0.689 122 V HN -0.916 7.392 8.190 0.250 0.033 0.461 123 W N -1.031 120.294 121.300 0.041 0.000 2.331 123 W HA -0.291 4.387 4.660 0.029 0.000 0.291 123 W C 2.365 178.896 176.519 0.018 0.000 1.214 123 W CA 3.820 61.183 57.345 0.031 0.000 1.228 123 W CB -0.997 28.483 29.460 0.035 0.000 1.135 123 W HN -0.628 7.918 8.180 0.610 0.000 0.537 124 G N -2.688 106.257 108.800 0.241 0.000 2.394 124 G HA2 -0.304 3.733 3.960 0.127 0.000 0.214 124 G HA3 -0.304 3.718 3.960 0.103 0.000 0.214 124 G C 0.776 175.699 174.900 0.038 0.000 1.176 124 G CA 1.373 46.547 45.100 0.122 0.000 0.786 124 G HN -0.681 7.745 8.290 0.260 0.019 0.533 125 L N -0.925 120.295 121.223 -0.005 0.000 2.261 125 L HA -0.272 3.972 4.340 -0.161 0.000 0.216 125 L C 1.532 178.368 176.870 -0.056 0.000 1.114 125 L CA 2.212 56.970 54.840 -0.137 0.000 0.777 125 L CB -0.317 41.563 42.059 -0.299 0.000 0.910 125 L HN -0.635 7.618 8.230 0.038 0.000 0.440 126 N N -2.134 116.576 118.700 0.017 0.000 2.395 126 N HA -0.113 4.686 4.740 0.099 0.000 0.175 126 N C 1.451 177.060 175.510 0.165 0.000 1.029 126 N CA 2.329 55.425 53.050 0.077 0.000 0.897 126 N CB 0.322 38.805 38.487 -0.007 0.000 0.991 126 N HN -0.348 7.891 8.380 0.031 0.160 0.441 127 S N 1.695 117.455 115.700 0.100 0.000 2.527 127 S HA -0.018 4.525 4.470 0.122 0.000 0.222 127 S C 1.530 176.163 174.600 0.055 0.000 0.985 127 S CA 1.835 60.093 58.200 0.096 0.000 0.921 127 S CB 0.087 63.331 63.200 0.073 0.000 0.772 127 S HN -0.275 7.954 8.310 0.071 0.123 0.529 128 L N 1.200 122.377 121.223 -0.077 0.000 2.349 128 L HA -0.312 3.874 4.340 -0.256 0.000 0.220 128 L C -0.372 176.164 176.870 -0.557 0.000 1.130 128 L CA 2.828 57.400 54.840 -0.447 0.000 0.791 128 L CB -0.069 41.465 42.059 -0.876 0.000 0.918 128 L HN -0.465 7.588 8.230 -0.022 0.164 0.444 129 F N -9.089 110.910 119.950 0.082 0.000 2.735 129 F HA 0.481 5.286 4.527 0.463 0.000 0.308 129 F C -0.412 175.533 175.800 0.243 0.000 1.112 129 F CA -1.861 56.293 58.000 0.257 0.000 1.235 129 F CB 0.161 39.262 39.000 0.169 0.000 1.027 129 F HN -0.789 7.646 8.300 0.340 0.069 0.528 130 T N -1.688 113.037 114.554 0.286 0.000 3.321 130 T HA 0.117 4.583 4.350 0.194 0.000 0.251 130 T C 0.267 175.052 174.700 0.140 0.000 0.999 130 T CA 0.944 63.158 62.100 0.191 0.000 1.186 130 T CB 1.413 70.365 68.868 0.139 0.000 1.163 130 T HN 0.072 8.249 8.240 0.212 0.190 0.399 131 D N 1.254 121.721 120.400 0.111 0.000 3.234 131 D HA 0.018 4.716 4.640 0.097 0.000 0.281 131 D C 1.137 177.483 176.300 0.077 0.000 1.405 131 D CA 0.550 54.604 54.000 0.090 0.000 1.115 131 D CB 2.051 42.893 40.800 0.071 0.000 1.198 131 D HN -0.273 8.161 8.370 0.105 0.000 0.388 132 L N -0.127 121.126 121.223 0.050 0.000 2.198 132 L HA -0.332 4.021 4.340 0.021 0.000 0.218 132 L C 0.936 177.808 176.870 0.003 0.000 1.084 132 L CA 1.501 56.351 54.840 0.017 0.000 0.779 132 L CB -0.090 41.960 42.059 -0.014 0.000 0.890 132 L HN -0.081 8.181 8.230 0.053 0.000 0.439 133 L N -0.420 120.822 121.223 0.031 0.000 2.980 133 L HA -0.271 4.033 4.340 -0.061 0.000 0.297 133 L C -1.038 175.812 176.870 -0.035 0.000 1.024 133 L CA 0.545 55.391 54.840 0.010 0.000 1.118 133 L CB -0.834 41.333 42.059 0.180 0.000 1.559 133 L HN -0.746 7.487 8.230 0.061 0.033 0.427 134 N N 4.313 122.905 118.700 -0.180 0.000 2.430 134 N HA -0.013 4.753 4.740 0.043 0.000 0.298 134 N C -1.160 174.132 175.510 -0.364 0.000 1.130 134 N CA -0.555 52.423 53.050 -0.121 0.000 0.894 134 N CB 2.172 40.617 38.487 -0.070 0.000 1.209 134 N HN -0.326 7.920 8.380 -0.224 0.000 0.503 135 F N 1.417 121.330 119.950 -0.062 0.000 2.761 135 F HA 0.158 4.611 4.527 -0.124 0.000 0.367 135 F C -1.287 174.482 175.800 -0.053 0.000 1.386 135 F CA -0.032 57.917 58.000 -0.086 0.000 1.177 135 F CB 0.837 39.789 39.000 -0.080 0.000 1.092 135 F HN 0.208 8.623 8.300 0.192 0.000 0.517 136 D N -0.410 120.016 120.400 0.042 0.000 3.234 136 D HA 0.034 4.706 4.640 0.053 0.000 0.281 136 D C -0.526 175.772 176.300 -0.002 0.000 1.405 136 D CA 0.839 54.858 54.000 0.031 0.000 1.115 136 D CB 0.884 41.697 40.800 0.023 0.000 1.198 136 D HN -0.443 8.012 8.370 -0.027 -0.101 0.388 137 D N -1.352 119.031 120.400 -0.028 0.000 3.068 137 D HA 0.335 4.958 4.640 -0.028 0.000 0.327 137 D C -1.964 174.297 176.300 -0.065 0.000 1.361 137 D CA -1.975 52.004 54.000 -0.036 0.000 0.877 137 D CB 0.385 41.170 40.800 -0.024 0.000 1.088 137 D HN -0.092 8.257 8.370 -0.034 0.000 0.489 138 P HA 0.096 4.427 4.420 -0.148 0.000 0.272 138 P C -0.216 177.017 177.300 -0.111 0.000 1.240 138 P CA -0.883 62.130 63.100 -0.145 0.000 0.791 138 P CB 1.227 32.785 31.700 -0.237 0.000 0.978 139 L N -1.679 119.476 121.223 -0.113 0.000 2.005 139 L HA -0.250 4.048 4.340 -0.070 0.000 0.207 139 L C 0.586 177.396 176.870 -0.101 0.000 1.072 139 L CA 2.015 56.801 54.840 -0.090 0.000 0.744 139 L CB 0.371 42.382 42.059 -0.081 0.000 0.895 139 L HN -0.003 8.151 8.230 -0.126 0.000 0.433 140 N N -2.552 116.062 118.700 -0.144 0.000 2.426 140 N HA -0.045 4.622 4.740 -0.123 0.000 0.275 140 N C 0.302 175.714 175.510 -0.164 0.000 1.019 140 N CA -1.130 51.820 53.050 -0.167 0.000 0.941 140 N CB 1.007 39.343 38.487 -0.252 0.000 1.123 140 N HN -0.241 7.934 8.380 -0.167 0.105 0.486 141 I N 4.929 125.435 120.570 -0.107 0.000 2.206 141 I HA -0.307 3.832 4.170 -0.052 0.000 0.239 141 I C 1.531 177.618 176.117 -0.050 0.000 1.078 141 I CA 1.383 62.647 61.300 -0.059 0.000 1.367 141 I CB -0.405 37.582 38.000 -0.022 0.000 1.078 141 I HN 0.581 8.738 8.210 -0.088 0.000 0.413 142 E N -0.138 120.031 120.200 -0.052 0.000 2.082 142 E HA -0.583 3.838 4.350 0.118 0.000 0.215 142 E C 1.830 178.443 176.600 0.022 0.000 1.048 142 E CA 3.512 59.930 56.400 0.030 0.000 0.869 142 E CB -0.955 28.788 29.700 0.070 0.000 0.773 142 E HN 0.039 8.439 8.360 -0.054 -0.072 0.466 143 A N -1.293 121.242 122.820 -0.475 0.000 1.940 143 A HA -0.382 3.497 4.320 -0.734 0.000 0.221 143 A C 1.736 179.397 177.584 0.129 0.000 1.190 143 A CA 2.799 54.522 52.037 -0.524 0.000 0.647 143 A CB -0.757 17.753 19.000 -0.818 0.000 0.821 143 A HN 0.354 8.100 8.150 -0.673 0.000 0.457 144 A N -2.525 120.338 122.820 0.072 0.000 1.930 144 A HA -0.282 4.295 4.320 0.428 0.000 0.215 144 A C 1.901 179.576 177.584 0.151 0.000 1.176 144 A CA 2.396 54.560 52.037 0.212 0.000 0.632 144 A CB -0.263 18.832 19.000 0.159 0.000 0.819 144 A HN 0.086 8.082 8.150 -0.049 0.124 0.445 145 E N -1.039 119.250 120.200 0.149 0.000 2.153 145 E HA -0.445 3.961 4.350 0.093 0.000 0.194 145 E C 2.190 178.930 176.600 0.233 0.000 0.988 145 E CA 3.327 59.814 56.400 0.145 0.000 0.811 145 E CB -0.100 29.674 29.700 0.123 0.000 0.746 145 E HN 0.184 8.418 8.360 0.121 0.199 0.466 146 H N -1.562 117.663 119.070 0.258 0.000 2.491 146 H HA -0.237 4.458 4.556 0.232 0.000 0.290 146 H C 2.067 177.532 175.328 0.229 0.000 1.050 146 H CA 1.961 58.206 56.048 0.328 0.000 1.309 146 H CB 0.511 30.655 29.762 0.638 0.000 1.392 146 H HN 0.319 8.879 8.280 0.495 0.017 0.554 147 H N -0.373 118.669 119.070 -0.045 0.000 2.415 147 H HA -0.120 4.344 4.556 -0.389 -0.142 0.297 147 H C 1.002 176.146 175.328 -0.306 0.000 1.048 147 H CA 1.805 57.560 56.048 -0.488 0.000 1.365 147 H CB 1.092 30.053 29.762 -1.335 0.000 1.421 147 H HN -0.605 7.623 8.280 0.176 0.158 0.533 148 L N -2.251 118.872 121.223 -0.166 0.000 2.027 148 L HA -0.243 3.949 4.340 -0.247 0.000 0.206 148 L C 2.049 178.858 176.870 -0.102 0.000 1.074 148 L CA 2.409 57.157 54.840 -0.154 0.000 0.745 148 L CB 0.441 42.465 42.059 -0.058 0.000 0.898 148 L HN -0.247 7.952 8.230 -0.053 0.000 0.433 149 R N -3.373 117.119 120.500 -0.013 0.000 2.075 149 R HA -0.215 4.124 4.340 -0.003 0.000 0.232 149 R C 0.158 176.455 176.300 -0.005 0.000 1.126 149 R CA 1.829 57.939 56.100 0.016 0.000 0.963 149 R CB 0.321 30.670 30.300 0.083 0.000 0.858 149 R HN -0.568 7.724 8.270 0.036 0.000 0.435 150 D N -2.094 118.299 120.400 -0.012 0.000 2.861 150 D HA 0.108 4.703 4.640 -0.075 0.000 0.216 150 D C -1.239 175.003 176.300 -0.097 0.000 1.323 150 D CA -0.480 53.493 54.000 -0.045 0.000 0.917 150 D CB 2.057 42.867 40.800 0.017 0.000 1.582 150 D HN -0.752 7.627 8.370 0.016 0.000 0.576 151 K N 6.660 126.950 120.400 -0.183 0.000 2.217 151 K HA -0.216 3.949 4.320 -0.259 0.000 0.202 151 K C 0.930 177.554 176.600 0.039 0.000 1.051 151 K CA 2.396 58.570 56.287 -0.188 0.000 0.952 151 K CB 0.304 32.627 32.500 -0.294 0.000 0.736 151 K HN 0.429 8.572 8.250 -0.179 0.000 0.453 152 E N -1.177 119.021 120.200 -0.004 0.000 2.016 152 E HA -0.289 4.084 4.350 0.039 0.000 0.190 152 E C 1.900 178.470 176.600 -0.050 0.000 0.985 152 E CA 3.161 59.563 56.400 0.003 0.000 0.802 152 E CB -0.141 29.558 29.700 -0.001 0.000 0.762 152 E HN -0.631 7.893 8.360 -0.034 -0.184 0.448 153 D N -0.264 120.089 120.400 -0.079 0.000 2.182 153 D HA -0.265 4.308 4.640 -0.112 0.000 0.201 153 D C 2.184 178.224 176.300 -0.432 0.000 0.986 153 D CA 3.031 56.928 54.000 -0.171 0.000 0.847 153 D CB -0.459 40.302 40.800 -0.065 0.000 0.942 153 D HN -0.276 8.522 8.370 -0.047 -0.456 0.467 154 F N 0.113 119.731 119.950 -0.553 0.000 2.075 154 F HA -0.224 3.781 4.527 -0.869 0.000 0.297 154 F C 0.944 176.518 175.800 -0.376 0.000 1.113 154 F CA 3.152 60.840 58.000 -0.520 0.000 1.218 154 F CB 0.173 39.076 39.000 -0.162 0.000 0.984 154 F HN -0.712 7.506 8.300 -0.103 0.019 0.472 155 R N -1.670 118.537 120.500 -0.487 0.000 2.090 155 R HA -0.386 3.345 4.340 -1.014 0.000 0.228 155 R C 2.216 178.319 176.300 -0.329 0.000 1.110 155 R CA 3.101 58.848 56.100 -0.589 0.000 0.973 155 R CB -0.580 29.571 30.300 -0.248 0.000 0.869 155 R HN -0.624 7.560 8.270 -0.142 0.000 0.440 156 N N 0.673 119.243 118.700 -0.217 0.000 2.084 156 N HA -0.285 4.403 4.740 -0.087 0.000 0.190 156 N C 2.142 177.564 175.510 -0.147 0.000 1.030 156 N CA 2.813 55.783 53.050 -0.133 0.000 0.849 156 N CB -0.459 37.975 38.487 -0.089 0.000 1.012 156 N HN 0.273 8.533 8.380 -0.201 0.000 0.423 157 K N 0.147 120.415 120.400 -0.219 0.000 2.063 157 K HA -0.266 4.019 4.320 -0.057 0.000 0.208 157 K C 2.009 178.556 176.600 -0.088 0.000 1.048 157 K CA 2.446 58.636 56.287 -0.161 0.000 0.928 157 K CB -0.265 32.057 32.500 -0.297 0.000 0.713 157 K HN -0.169 7.902 8.250 -0.298 0.000 0.442 158 V N -0.659 119.103 119.914 -0.253 0.000 2.231 158 V HA -0.590 3.528 4.120 -0.003 0.000 0.250 158 V C 1.365 177.498 176.094 0.064 0.000 1.058 158 V CA 5.315 67.545 62.300 -0.116 0.000 1.022 158 V CB -0.209 31.386 31.823 -0.379 0.000 0.640 158 V HN -0.694 7.228 8.190 -0.433 0.008 0.445 159 D N -2.321 118.073 120.400 -0.010 0.000 2.192 159 D HA -0.477 4.194 4.640 0.051 0.000 0.189 159 D C 1.763 178.100 176.300 0.063 0.000 1.007 159 D CA 3.707 57.725 54.000 0.031 0.000 0.859 159 D CB -0.123 40.675 40.800 -0.003 0.000 0.936 159 D HN -0.703 7.616 8.370 -0.085 0.000 0.447 160 D N -1.301 119.129 120.400 0.051 0.000 2.078 160 D HA -0.252 4.375 4.640 -0.023 0.000 0.193 160 D C 2.329 178.656 176.300 0.045 0.000 0.990 160 D CA 2.999 57.006 54.000 0.011 0.000 0.827 160 D CB 0.071 40.851 40.800 -0.033 0.000 0.975 160 D HN -0.734 7.659 8.370 0.035 -0.001 0.451 161 Y N -1.293 119.024 120.300 0.028 0.000 2.425 161 Y HA -0.384 4.247 4.550 0.135 0.000 0.285 161 Y C 2.632 178.664 175.900 0.220 0.000 1.170 161 Y CA 3.621 61.807 58.100 0.145 0.000 1.304 161 Y CB -0.374 38.217 38.460 0.219 0.000 0.972 161 Y HN -0.427 8.082 8.280 0.382 0.000 0.558 162 I N -0.037 120.723 120.570 0.316 0.000 2.315 162 I HA -0.578 3.855 4.170 0.439 0.000 0.233 162 I C 1.510 177.700 176.117 0.121 0.000 1.067 162 I CA 3.209 64.683 61.300 0.290 0.000 1.376 162 I CB 0.176 38.324 38.000 0.246 0.000 1.143 162 I HN -0.095 8.083 8.210 0.258 0.187 0.421 163 K N -1.109 119.314 120.400 0.038 0.000 2.218 163 K HA -0.354 4.125 4.320 -0.022 -0.172 0.205 163 K C 2.954 179.488 176.600 -0.110 0.000 1.046 163 K CA 2.975 59.243 56.287 -0.031 0.000 0.933 163 K CB -0.565 31.909 32.500 -0.043 0.000 0.728 163 K HN -0.631 7.651 8.250 0.052 0.000 0.454 164 R N -1.971 118.417 120.500 -0.187 0.000 2.103 164 R HA -0.243 3.808 4.340 -0.481 0.000 0.234 164 R C 1.668 177.583 176.300 -0.642 0.000 1.132 164 R CA 2.697 58.483 56.100 -0.524 0.000 0.925 164 R CB 0.054 29.932 30.300 -0.702 0.000 0.842 164 R HN 0.003 8.172 8.270 -0.105 0.039 0.430 165 Y N -5.729 114.600 120.300 0.049 0.000 2.715 165 Y HA 0.087 4.653 4.550 0.026 0.000 0.255 165 Y C -1.838 174.107 175.900 0.075 0.000 1.139 165 Y CA -1.027 57.105 58.100 0.053 0.000 1.151 165 Y CB 0.105 38.602 38.460 0.062 0.000 1.201 165 Y HN -0.665 7.613 8.280 -0.004 0.000 0.556 166 A N -1.831 121.071 122.820 0.136 0.000 2.512 166 A HA 0.306 4.661 4.320 0.059 0.000 0.294 166 A C -2.854 174.728 177.584 -0.004 0.000 1.054 166 A CA 0.329 52.413 52.037 0.078 0.000 0.756 166 A CB 2.654 21.737 19.000 0.137 0.000 1.293 166 A HN 0.328 8.344 8.150 0.062 0.170 0.395 167 R N 1.293 121.768 120.500 -0.041 0.000 2.673 167 R HA 0.448 4.758 4.340 -0.051 0.000 0.281 167 R C -0.111 176.144 176.300 -0.075 0.000 0.991 167 R CA -1.194 54.874 56.100 -0.053 0.000 0.896 167 R CB 3.363 33.641 30.300 -0.037 0.000 1.201 167 R HN 0.178 8.424 8.270 -0.040 0.000 0.457 168 S N 2.416 118.071 115.700 -0.075 0.000 2.510 168 S HA 0.019 4.436 4.470 -0.088 0.000 0.230 168 S C 0.062 174.631 174.600 -0.052 0.000 1.066 168 S CA 0.221 58.375 58.200 -0.077 0.000 0.941 168 S CB 0.838 63.988 63.200 -0.084 0.000 0.829 168 S HN 0.279 8.551 8.310 -0.064 0.000 0.530 169 G N 1.144 109.920 108.800 -0.041 0.000 2.316 169 G HA2 -0.128 3.814 3.960 -0.030 0.000 0.349 169 G HA3 -0.128 3.813 3.960 -0.031 0.000 0.349 169 G C -2.691 172.193 174.900 -0.026 0.000 1.274 169 G CA -0.878 44.203 45.100 -0.032 0.000 1.018 169 G HN -0.289 7.976 8.290 -0.042 0.000 0.486 170 P HA 0.159 4.569 4.420 -0.017 0.000 0.271 170 P C -1.360 175.929 177.300 -0.017 0.000 1.216 170 P CA -0.086 63.003 63.100 -0.018 0.000 0.771 170 P CB 0.619 32.310 31.700 -0.015 0.000 0.864 171 S N 0.954 116.645 115.700 -0.015 0.000 2.556 171 S HA 0.014 4.476 4.470 -0.013 0.000 0.280 171 S C -0.991 173.603 174.600 -0.010 0.000 1.141 171 S CA -0.512 57.680 58.200 -0.013 0.000 0.883 171 S CB 1.173 64.364 63.200 -0.016 0.000 1.103 171 S HN -0.184 8.118 8.310 -0.014 0.000 0.453 172 S N 3.208 118.903 115.700 -0.009 0.000 2.673 172 S HA -0.012 4.454 4.470 -0.006 0.000 0.308 172 S C 0.387 174.983 174.600 -0.005 0.000 1.246 172 S CA 0.109 58.305 58.200 -0.006 0.000 1.077 172 S CB 0.367 63.564 63.200 -0.006 0.000 0.814 172 S HN -0.041 8.264 8.310 -0.009 0.000 0.503 173 G N 0.000 108.797 108.800 -0.005 0.000 5.446 173 G HA2 0.000 nan 3.960 nan 0.000 0.244 173 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 173 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 173 G HN 0.000 8.287 8.290 -0.005 0.000 0.925