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 2do9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAL ARANSPQEAL LWALNDLEEN SFKTLKFHLR DVTQFHLARG DATA SEQUENCE ELESLSQVDL ASKLISMYGA QEAVRVVSRS LLAMNLMELV DYLNQVCLND DATA SEQUENCE YREIYREHVS GPSSG 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 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 1.300 117.003 115.700 0.006 0.000 3.098 2 S HA -0.007 4.467 4.470 0.006 0.000 0.805 2 S C -1.426 173.178 174.600 0.006 0.000 0.883 2 S CA 0.352 58.555 58.200 0.005 0.000 1.384 2 S CB 0.532 63.735 63.200 0.005 0.000 1.040 2 S HN 0.063 8.377 8.310 0.006 0.000 0.525 3 S N 1.054 116.758 115.700 0.006 0.000 2.634 3 S HA 0.122 4.596 4.470 0.006 0.000 0.296 3 S C -0.824 173.780 174.600 0.006 0.000 1.104 3 S CA -0.296 57.908 58.200 0.007 0.000 0.920 3 S CB 1.198 64.403 63.200 0.008 0.000 1.111 3 S HN 0.186 8.500 8.310 0.007 0.000 0.493 4 G N 2.821 111.624 108.800 0.005 0.000 2.428 4 G HA2 -0.113 3.849 3.960 0.003 0.000 0.681 4 G HA3 -0.113 3.850 3.960 0.005 0.000 0.681 4 G C -2.218 172.683 174.900 0.001 0.000 1.340 4 G CA -0.333 44.769 45.100 0.004 0.000 0.915 4 G HN 0.351 8.644 8.290 0.005 0.000 0.645 5 S N -0.911 114.788 115.700 -0.001 0.000 3.984 5 S HA 0.261 4.731 4.470 -0.001 0.000 0.221 5 S C 0.209 174.807 174.600 -0.002 0.000 1.149 5 S CA -0.015 58.184 58.200 -0.002 0.000 0.950 5 S CB 0.782 63.979 63.200 -0.006 0.000 1.216 5 S HN 0.542 8.851 8.310 -0.001 0.000 0.547 6 S N -0.883 114.815 115.700 -0.004 0.000 4.738 6 S HA 0.199 4.669 4.470 -0.001 0.000 0.176 6 S C -0.284 174.315 174.600 -0.002 0.000 1.108 6 S CA 0.207 58.406 58.200 -0.003 0.000 1.277 6 S CB 0.632 63.830 63.200 -0.004 0.000 1.680 6 S HN 0.193 8.500 8.310 -0.005 0.000 0.502 7 G N 1.392 110.188 108.800 -0.006 0.000 2.857 7 G HA2 0.229 4.190 3.960 0.003 0.000 0.217 7 G HA3 0.229 4.184 3.960 -0.007 0.000 0.217 7 G C -0.718 174.181 174.900 -0.003 0.000 1.357 7 G CA -0.244 44.854 45.100 -0.003 0.000 1.033 7 G HN -0.481 7.803 8.290 -0.010 0.000 0.571 8 M N -2.672 116.930 119.600 0.003 0.000 2.274 8 M HA 0.205 4.681 4.480 -0.006 0.000 0.214 8 M C -0.061 176.228 176.300 -0.018 0.000 1.526 8 M CA -0.427 54.878 55.300 0.008 0.000 1.043 8 M CB 1.387 34.016 32.600 0.049 0.000 1.505 8 M HN 0.072 8.366 8.290 0.008 0.000 0.561 9 A N 1.318 124.153 122.820 0.024 0.000 2.513 9 A HA -0.159 4.254 4.320 0.154 0.000 0.274 9 A C -0.111 177.387 177.584 -0.143 0.000 1.115 9 A CA 0.356 52.413 52.037 0.034 0.000 0.792 9 A CB -0.948 18.102 19.000 0.083 0.000 1.053 9 A HN -0.237 7.936 8.150 0.039 0.000 0.515 10 L N 3.130 124.123 121.223 -0.383 0.000 1.961 10 L HA -0.208 3.979 4.340 -0.256 0.000 0.209 10 L C 0.574 177.167 176.870 -0.462 0.000 1.075 10 L CA 1.876 56.460 54.840 -0.425 0.000 0.749 10 L CB 0.371 42.094 42.059 -0.559 0.000 0.890 10 L HN -0.079 7.767 8.230 -0.639 0.000 0.433 11 A N -2.076 120.304 122.820 -0.734 0.000 2.279 11 A HA 0.104 4.136 4.320 -0.481 0.000 0.306 11 A C -0.521 176.889 177.584 -0.289 0.000 1.300 11 A CA -0.774 50.880 52.037 -0.639 0.000 0.925 11 A CB 0.219 18.481 19.000 -1.231 0.000 1.152 11 A HN -0.348 7.213 8.150 -0.982 0.000 0.544 12 R N 4.250 124.640 120.500 -0.183 0.000 2.612 12 R HA 0.016 4.320 4.340 -0.061 0.000 0.273 12 R C -0.578 175.675 176.300 -0.079 0.000 1.376 12 R CA -0.316 55.728 56.100 -0.093 0.000 1.171 12 R CB -0.733 29.527 30.300 -0.067 0.000 1.151 12 R HN 0.635 8.792 8.270 -0.189 0.000 0.560 13 A N 3.756 126.536 122.820 -0.068 0.000 2.274 13 A HA 0.157 4.449 4.320 -0.046 0.000 0.297 13 A C -0.492 177.076 177.584 -0.026 0.000 1.191 13 A CA -0.601 51.409 52.037 -0.046 0.000 0.889 13 A CB 1.438 20.416 19.000 -0.036 0.000 1.294 13 A HN -0.049 8.065 8.150 -0.061 0.000 0.506 14 N N -3.214 115.477 118.700 -0.015 0.000 2.433 14 N HA 0.074 4.807 4.740 -0.012 0.000 0.270 14 N C -1.684 173.823 175.510 -0.004 0.000 1.354 14 N CA 0.044 53.089 53.050 -0.009 0.000 0.889 14 N CB 0.485 38.969 38.487 -0.005 0.000 1.285 14 N HN 0.545 8.919 8.380 -0.010 0.000 0.503 15 S N -2.183 113.513 115.700 -0.006 0.000 2.586 15 S HA 0.281 4.750 4.470 -0.002 0.000 0.277 15 S C -1.936 172.660 174.600 -0.006 0.000 1.131 15 S CA -1.656 56.543 58.200 -0.002 0.000 0.848 15 S CB 1.207 64.412 63.200 0.008 0.000 1.091 15 S HN -0.463 7.777 8.310 -0.012 0.063 0.453 16 P HA -0.046 4.350 4.420 -0.038 0.000 0.221 16 P C 1.109 178.413 177.300 0.007 0.000 1.150 16 P CA 1.861 64.953 63.100 -0.014 0.000 0.800 16 P CB 0.494 32.188 31.700 -0.010 0.000 0.787 17 Q N -1.968 117.845 119.800 0.022 0.000 2.061 17 Q HA -0.377 3.988 4.340 0.042 0.000 0.204 17 Q C 2.225 178.261 176.000 0.060 0.000 0.984 17 Q CA 4.627 60.453 55.803 0.039 0.000 0.846 17 Q CB -0.914 27.846 28.738 0.036 0.000 0.902 17 Q HN 0.450 8.700 8.270 0.017 0.030 0.421 18 E N -0.593 119.642 120.200 0.058 0.000 2.150 18 E HA -0.291 4.131 4.350 0.120 0.000 0.193 18 E C 1.663 178.344 176.600 0.136 0.000 0.985 18 E CA 2.577 59.034 56.400 0.095 0.000 0.814 18 E CB -0.489 29.249 29.700 0.063 0.000 0.752 18 E HN -0.195 8.188 8.360 0.039 0.000 0.466 19 A N -0.835 122.024 122.820 0.065 0.000 1.969 19 A HA -0.188 4.193 4.320 0.101 0.000 0.218 19 A C 1.851 179.492 177.584 0.094 0.000 1.169 19 A CA 2.667 54.723 52.037 0.031 0.000 0.635 19 A CB -0.332 18.584 19.000 -0.140 0.000 0.810 19 A HN -0.583 7.476 8.150 0.027 0.107 0.445 20 L N -1.363 119.910 121.223 0.085 0.000 2.127 20 L HA -0.113 4.281 4.340 0.091 0.000 0.203 20 L C 1.488 178.442 176.870 0.140 0.000 1.080 20 L CA 2.642 57.542 54.840 0.099 0.000 0.768 20 L CB 0.267 42.368 42.059 0.070 0.000 0.924 20 L HN -0.483 7.667 8.230 0.065 0.119 0.444 21 L N -0.095 121.212 121.223 0.140 0.000 2.083 21 L HA -0.228 4.161 4.340 0.083 0.000 0.209 21 L C 1.774 178.732 176.870 0.146 0.000 1.083 21 L CA 3.281 58.194 54.840 0.121 0.000 0.752 21 L CB -0.211 41.914 42.059 0.111 0.000 0.899 21 L HN -0.003 8.304 8.230 0.128 0.000 0.433 22 W N -1.333 120.000 121.300 0.055 0.000 2.436 22 W HA -0.446 4.230 4.660 0.027 0.000 0.284 22 W C 0.631 177.198 176.519 0.080 0.000 1.225 22 W CA 4.506 61.892 57.345 0.068 0.000 1.271 22 W CB -0.001 29.535 29.460 0.125 0.000 1.114 22 W HN -0.048 8.351 8.180 0.389 0.014 0.559 23 A N -1.019 122.001 122.820 0.334 0.000 1.969 23 A HA -0.261 4.250 4.320 0.319 0.000 0.218 23 A C 2.065 179.685 177.584 0.061 0.000 1.169 23 A CA 2.792 54.976 52.037 0.245 0.000 0.635 23 A CB -0.963 18.188 19.000 0.252 0.000 0.810 23 A HN -0.488 7.746 8.150 0.350 0.125 0.445 24 L N -3.948 117.277 121.223 0.003 0.000 2.179 24 L HA -0.317 4.009 4.340 -0.024 0.000 0.208 24 L C 1.861 178.498 176.870 -0.390 0.000 1.096 24 L CA 2.412 57.179 54.840 -0.120 0.000 0.779 24 L CB -0.207 41.824 42.059 -0.047 0.000 0.922 24 L HN -0.472 7.668 8.230 0.049 0.119 0.443 25 N N -1.974 116.519 118.700 -0.344 0.000 2.300 25 N HA -0.175 4.290 4.740 -0.458 0.000 0.179 25 N C 0.760 175.987 175.510 -0.472 0.000 1.016 25 N CA 3.265 56.052 53.050 -0.438 0.000 0.876 25 N CB 0.426 38.653 38.487 -0.434 0.000 0.979 25 N HN -0.563 7.579 8.380 -0.246 0.091 0.432 26 D N -0.893 119.211 120.400 -0.494 0.000 2.178 26 D HA -0.115 4.193 4.640 -0.553 0.000 0.202 26 D C 0.324 176.486 176.300 -0.230 0.000 0.974 26 D CA 1.258 54.992 54.000 -0.444 0.000 0.841 26 D CB 0.502 41.078 40.800 -0.374 0.000 0.953 26 D HN -0.391 7.714 8.370 -0.442 0.000 0.478 27 L N -0.375 120.741 121.223 -0.177 0.000 2.490 27 L HA -0.213 4.122 4.340 -0.008 0.000 0.274 27 L C -0.258 176.564 176.870 -0.079 0.000 1.201 27 L CA 0.710 55.512 54.840 -0.063 0.000 0.869 27 L CB 0.433 42.521 42.059 0.048 0.000 1.123 27 L HN -0.798 7.283 8.230 -0.210 0.023 0.484 28 E N 2.181 122.378 120.200 -0.005 0.000 2.816 28 E HA -0.119 4.205 4.350 -0.043 0.000 0.260 28 E C 1.207 177.841 176.600 0.057 0.000 1.414 28 E CA -0.462 55.938 56.400 -0.000 0.000 1.074 28 E CB 0.718 30.426 29.700 0.013 0.000 1.123 28 E HN 0.001 8.374 8.360 0.022 0.000 0.664 29 E N -0.590 119.639 120.200 0.049 0.000 2.170 29 E HA -0.260 4.166 4.350 0.127 0.000 0.191 29 E C 1.751 178.408 176.600 0.095 0.000 0.981 29 E CA 3.248 59.698 56.400 0.084 0.000 0.830 29 E CB -0.155 29.573 29.700 0.046 0.000 0.775 29 E HN 0.422 8.796 8.360 0.023 0.000 0.470 30 N N -1.565 117.176 118.700 0.068 0.000 2.333 30 N HA -0.138 4.632 4.740 0.049 0.000 0.178 30 N C 1.395 176.948 175.510 0.071 0.000 1.018 30 N CA 2.731 55.814 53.050 0.056 0.000 0.882 30 N CB -0.006 38.503 38.487 0.037 0.000 0.984 30 N HN 0.187 8.600 8.380 0.054 0.000 0.434 31 S N 0.705 116.463 115.700 0.097 0.000 2.362 31 S HA -0.151 4.375 4.470 0.094 0.000 0.221 31 S C 1.463 176.165 174.600 0.170 0.000 1.032 31 S CA 3.254 61.524 58.200 0.117 0.000 0.973 31 S CB 0.119 63.386 63.200 0.112 0.000 0.849 31 S HN -0.008 8.357 8.310 0.092 0.000 0.465 32 F N 2.626 122.588 119.950 0.020 0.000 2.186 32 F HA -0.244 4.303 4.527 0.033 0.000 0.299 32 F C 1.033 176.848 175.800 0.025 0.000 1.090 32 F CA 2.499 60.512 58.000 0.022 0.000 1.307 32 F CB 0.209 39.211 39.000 0.003 0.000 1.019 32 F HN -0.216 8.257 8.300 0.288 0.000 0.489 33 K N -2.652 117.775 120.400 0.045 0.000 2.147 33 K HA -0.312 3.944 4.320 -0.107 0.000 0.205 33 K C 1.952 178.517 176.600 -0.058 0.000 1.049 33 K CA 3.562 59.826 56.287 -0.038 0.000 0.936 33 K CB -0.268 32.247 32.500 0.025 0.000 0.722 33 K HN -0.760 7.564 8.250 0.145 0.013 0.446 34 T N 0.120 114.655 114.554 -0.033 0.000 2.976 34 T HA -0.108 4.185 4.350 -0.093 0.000 0.257 34 T C 1.582 176.225 174.700 -0.095 0.000 1.051 34 T CA 2.788 64.844 62.100 -0.073 0.000 1.141 34 T CB -0.344 68.503 68.868 -0.034 0.000 0.881 34 T HN -0.566 7.559 8.240 0.010 0.121 0.461 35 L N 2.131 123.351 121.223 -0.004 0.000 2.141 35 L HA -0.244 4.240 4.340 0.241 0.000 0.209 35 L C 0.916 177.759 176.870 -0.045 0.000 1.094 35 L CA 2.546 57.429 54.840 0.071 0.000 0.763 35 L CB -0.337 41.788 42.059 0.110 0.000 0.908 35 L HN 0.279 8.337 8.230 0.008 0.178 0.437 36 K N -1.476 118.775 120.400 -0.249 0.000 2.063 36 K HA -0.359 3.759 4.320 -0.337 0.000 0.208 36 K C 3.134 179.650 176.600 -0.139 0.000 1.048 36 K CA 3.087 59.185 56.287 -0.314 0.000 0.928 36 K CB -0.700 31.516 32.500 -0.472 0.000 0.713 36 K HN -0.121 7.923 8.250 -0.305 0.023 0.442 37 F N -0.808 119.025 119.950 -0.194 0.000 2.259 37 F HA -0.241 4.217 4.527 -0.116 0.000 0.298 37 F C 1.699 177.444 175.800 -0.092 0.000 1.088 37 F CA 2.220 60.124 58.000 -0.160 0.000 1.358 37 F CB -0.101 38.769 39.000 -0.217 0.000 1.040 37 F HN -0.554 7.752 8.300 0.011 0.000 0.505 38 H N -1.588 117.586 119.070 0.174 0.000 2.521 38 H HA -0.072 4.785 4.556 0.117 -0.231 0.286 38 H C 2.065 177.437 175.328 0.075 0.000 1.034 38 H CA 1.783 57.893 56.048 0.104 0.000 1.278 38 H CB -0.581 29.215 29.762 0.057 0.000 1.386 38 H HN -0.565 7.635 8.280 0.060 0.116 0.567 39 L N -1.324 119.995 121.223 0.161 0.000 2.012 39 L HA -0.339 4.067 4.340 0.110 0.000 0.210 39 L C 1.746 178.684 176.870 0.114 0.000 1.073 39 L CA 3.242 58.145 54.840 0.106 0.000 0.748 39 L CB -0.780 41.308 42.059 0.047 0.000 0.891 39 L HN -0.587 7.546 8.230 0.118 0.168 0.431 40 R N -1.551 119.013 120.500 0.107 0.000 2.127 40 R HA -0.326 4.079 4.340 0.107 0.000 0.238 40 R C 2.406 178.775 176.300 0.115 0.000 1.134 40 R CA 3.343 59.507 56.100 0.107 0.000 0.975 40 R CB -0.614 29.741 30.300 0.092 0.000 0.865 40 R HN -0.515 7.809 8.270 0.091 0.000 0.447 41 D N -0.999 119.484 120.400 0.139 0.000 2.219 41 D HA -0.216 4.479 4.640 0.092 0.000 0.205 41 D C 1.264 177.599 176.300 0.059 0.000 0.970 41 D CA 2.969 57.032 54.000 0.106 0.000 0.851 41 D CB -0.190 40.694 40.800 0.140 0.000 0.943 41 D HN -0.529 7.813 8.370 0.180 0.137 0.488 42 V N -5.980 113.972 119.914 0.063 0.000 2.795 42 V HA 0.133 4.255 4.120 0.004 0.000 0.243 42 V C 1.352 177.469 176.094 0.038 0.000 1.069 42 V CA 1.686 64.003 62.300 0.028 0.000 1.089 42 V CB 0.940 32.774 31.823 0.018 0.000 0.756 42 V HN -0.557 7.544 8.190 0.091 0.144 0.471 43 T N -4.123 110.490 114.554 0.099 0.000 2.809 43 T HA -0.184 4.291 4.350 0.208 0.000 0.260 43 T C 0.722 175.455 174.700 0.054 0.000 1.039 43 T CA 1.254 63.461 62.100 0.178 0.000 1.141 43 T CB 1.189 70.243 68.868 0.309 0.000 0.869 43 T HN -0.037 8.155 8.240 0.110 0.113 0.437 44 Q N -2.813 117.020 119.800 0.056 0.000 2.494 44 Q HA -0.345 4.090 4.340 0.037 -0.073 0.272 44 Q C -1.374 174.604 176.000 -0.036 0.000 1.145 44 Q CA 1.307 57.108 55.803 -0.004 0.000 0.943 44 Q CB -2.333 26.368 28.738 -0.063 0.000 1.338 44 Q HN -0.145 8.056 8.270 0.092 0.124 0.492 45 F N -2.072 117.923 119.950 0.075 0.000 2.362 45 F HA 0.069 4.652 4.527 0.094 0.000 0.340 45 F C 0.666 176.522 175.800 0.092 0.000 1.088 45 F CA -0.585 57.466 58.000 0.085 0.000 1.096 45 F CB 1.874 40.918 39.000 0.074 0.000 1.486 45 F HN -0.947 7.483 8.300 0.256 0.024 0.500 46 H N 1.273 120.549 119.070 0.342 0.000 2.640 46 H HA 0.126 4.754 4.556 0.119 0.000 0.312 46 H C -0.313 175.057 175.328 0.072 0.000 1.110 46 H CA -0.272 55.865 56.048 0.149 0.000 1.098 46 H CB -0.594 29.239 29.762 0.119 0.000 1.485 46 H HN 0.164 8.852 8.280 0.679 0.000 0.526 47 L N 1.215 122.475 121.223 0.062 0.000 2.391 47 L HA -0.045 4.285 4.340 -0.018 0.000 0.249 47 L C -1.303 175.509 176.870 -0.097 0.000 1.308 47 L CA -0.333 54.496 54.840 -0.018 0.000 1.209 47 L CB -2.190 39.869 42.059 -0.000 0.000 1.401 47 L HN -0.095 8.120 8.230 0.142 0.100 0.416 48 A N 1.156 123.888 122.820 -0.146 0.000 2.525 48 A HA 0.301 4.527 4.320 -0.156 0.000 0.291 48 A C -1.429 176.085 177.584 -0.118 0.000 1.268 48 A CA -0.634 51.304 52.037 -0.165 0.000 0.712 48 A CB 2.067 20.934 19.000 -0.222 0.000 1.320 48 A HN -0.349 7.672 8.150 -0.140 0.045 0.456 49 R N -2.070 118.370 120.500 -0.099 0.000 3.423 49 R HA -0.260 4.050 4.340 -0.050 0.000 0.271 49 R C -0.985 175.286 176.300 -0.048 0.000 1.093 49 R CA 0.526 56.592 56.100 -0.057 0.000 0.730 49 R CB -2.046 28.236 30.300 -0.031 0.000 1.190 49 R HN 0.676 8.881 8.270 -0.109 0.000 0.437 50 G N -4.625 104.136 108.800 -0.064 0.000 2.140 50 G HA2 -0.325 3.598 3.960 -0.062 0.000 0.211 50 G HA3 -0.325 3.611 3.960 -0.040 0.000 0.211 50 G C -0.928 173.938 174.900 -0.057 0.000 1.013 50 G CA -0.182 44.885 45.100 -0.056 0.000 0.705 50 G HN -0.035 8.205 8.290 -0.083 0.000 0.508 51 E N -2.080 118.075 120.200 -0.074 0.000 2.207 51 E HA 0.135 4.453 4.350 -0.053 0.000 0.197 51 E C 1.098 177.647 176.600 -0.085 0.000 0.914 51 E CA 0.749 57.109 56.400 -0.068 0.000 0.914 51 E CB 0.358 30.022 29.700 -0.060 0.000 0.893 51 E HN -0.258 8.047 8.360 -0.092 0.000 0.479 52 L N -0.160 120.989 121.223 -0.123 0.000 2.046 52 L HA -0.250 4.017 4.340 -0.121 0.000 0.208 52 L C 2.372 179.151 176.870 -0.152 0.000 1.077 52 L CA 3.570 58.315 54.840 -0.157 0.000 0.747 52 L CB -0.106 41.797 42.059 -0.259 0.000 0.896 52 L HN -0.281 7.867 8.230 -0.136 0.000 0.432 53 E N -1.651 118.460 120.200 -0.147 0.000 2.150 53 E HA -0.236 4.035 4.350 -0.131 0.000 0.193 53 E C 2.328 178.890 176.600 -0.064 0.000 0.985 53 E CA 2.861 59.193 56.400 -0.113 0.000 0.814 53 E CB -0.645 28.996 29.700 -0.098 0.000 0.752 53 E HN 0.423 8.691 8.360 -0.154 0.000 0.466 54 S N -2.162 113.505 115.700 -0.056 0.000 2.399 54 S HA -0.259 4.197 4.470 -0.024 0.000 0.231 54 S C 0.478 175.069 174.600 -0.016 0.000 1.022 54 S CA 1.610 59.791 58.200 -0.032 0.000 0.983 54 S CB -0.107 63.074 63.200 -0.033 0.000 0.803 54 S HN -0.159 7.992 8.310 -0.069 0.118 0.480 55 L N -1.471 119.739 121.223 -0.022 0.000 2.473 55 L HA -0.101 4.247 4.340 0.014 0.000 0.265 55 L C -0.572 176.331 176.870 0.055 0.000 1.243 55 L CA 1.067 55.912 54.840 0.009 0.000 0.822 55 L CB 0.664 42.720 42.059 -0.004 0.000 1.101 55 L HN -0.906 7.169 8.230 -0.046 0.128 0.507 56 S N -2.055 113.712 115.700 0.112 0.000 2.724 56 S HA 0.115 4.752 4.470 0.277 0.000 0.278 56 S C 0.747 175.479 174.600 0.219 0.000 1.190 56 S CA -0.611 57.700 58.200 0.185 0.000 0.860 56 S CB 1.547 64.805 63.200 0.097 0.000 1.206 56 S HN -0.325 8.126 8.310 0.100 -0.081 0.507 57 Q N 1.250 121.115 119.800 0.108 0.000 2.170 57 Q HA -0.181 4.142 4.340 -0.028 0.000 0.203 57 Q C 1.067 177.075 176.000 0.013 0.000 0.976 57 Q CA 3.500 59.284 55.803 -0.033 0.000 0.858 57 Q CB -0.234 28.384 28.738 -0.201 0.000 0.907 57 Q HN 0.476 8.792 8.270 0.076 0.000 0.433 58 V N -1.844 118.085 119.914 0.026 0.000 2.581 58 V HA -0.149 3.986 4.120 0.025 0.000 0.240 58 V C 1.280 177.397 176.094 0.040 0.000 1.054 58 V CA 2.807 65.123 62.300 0.027 0.000 1.076 58 V CB 0.305 32.137 31.823 0.015 0.000 0.748 58 V HN -0.768 7.415 8.190 0.029 0.023 0.474 59 D N 0.753 121.179 120.400 0.043 0.000 2.149 59 D HA -0.287 4.367 4.640 0.023 0.000 0.198 59 D C 2.609 178.937 176.300 0.047 0.000 0.990 59 D CA 3.942 57.964 54.000 0.035 0.000 0.839 59 D CB -0.048 40.770 40.800 0.029 0.000 0.948 59 D HN -0.455 7.942 8.370 0.045 0.000 0.460 60 L N -0.704 120.568 121.223 0.081 0.000 2.093 60 L HA -0.207 4.179 4.340 0.076 0.000 0.208 60 L C 1.009 177.935 176.870 0.093 0.000 1.085 60 L CA 3.129 58.028 54.840 0.099 0.000 0.755 60 L CB -0.518 41.641 42.059 0.167 0.000 0.904 60 L HN -0.058 8.108 8.230 0.100 0.123 0.435 61 A N -3.345 119.525 122.820 0.084 0.000 2.014 61 A HA -0.245 4.128 4.320 0.089 0.000 0.218 61 A C 2.177 179.796 177.584 0.059 0.000 1.163 61 A CA 2.964 55.047 52.037 0.076 0.000 0.652 61 A CB -1.097 17.943 19.000 0.066 0.000 0.808 61 A HN -0.172 7.920 8.150 0.081 0.106 0.449 62 S N -2.900 112.826 115.700 0.043 0.000 2.439 62 S HA -0.201 4.285 4.470 0.027 0.000 0.224 62 S C 1.859 176.466 174.600 0.012 0.000 1.029 62 S CA 2.305 60.520 58.200 0.025 0.000 0.946 62 S CB -0.043 63.166 63.200 0.014 0.000 0.797 62 S HN -0.395 7.812 8.310 0.044 0.129 0.504 63 K N 2.136 122.544 120.400 0.014 0.000 2.116 63 K HA -0.191 4.102 4.320 -0.045 0.000 0.203 63 K C 2.230 178.831 176.600 0.001 0.000 1.052 63 K CA 3.146 59.425 56.287 -0.014 0.000 0.952 63 K CB 0.115 32.606 32.500 -0.015 0.000 0.729 63 K HN -0.133 8.048 8.250 0.029 0.086 0.446 64 L N -1.688 119.581 121.223 0.076 0.000 2.083 64 L HA -0.305 4.188 4.340 0.255 0.000 0.209 64 L C 2.085 179.056 176.870 0.168 0.000 1.083 64 L CA 3.120 58.065 54.840 0.175 0.000 0.752 64 L CB -0.092 42.072 42.059 0.176 0.000 0.899 64 L HN -0.004 8.272 8.230 0.077 0.000 0.433 65 I N -2.642 117.980 120.570 0.086 0.000 2.584 65 I HA -0.240 4.176 4.170 0.102 -0.185 0.255 65 I C 2.292 178.419 176.117 0.017 0.000 1.145 65 I CA 2.490 63.830 61.300 0.067 0.000 1.462 65 I CB -0.043 37.986 38.000 0.048 0.000 1.102 65 I HN -0.676 7.558 8.210 0.066 0.016 0.433 66 S N 0.540 116.226 115.700 -0.023 0.000 2.428 66 S HA -0.194 4.251 4.470 -0.043 0.000 0.230 66 S C 1.302 175.821 174.600 -0.134 0.000 1.014 66 S CA 3.152 61.314 58.200 -0.063 0.000 0.957 66 S CB 0.004 63.164 63.200 -0.067 0.000 0.784 66 S HN -0.442 7.771 8.310 -0.013 0.089 0.499 67 M N -1.812 117.650 119.600 -0.231 0.000 2.357 67 M HA -0.167 4.082 4.480 -0.384 0.000 0.266 67 M C 0.578 176.529 176.300 -0.581 0.000 1.095 67 M CA 3.317 58.316 55.300 -0.502 0.000 1.156 67 M CB 1.190 33.321 32.600 -0.782 0.000 1.365 67 M HN 0.094 8.260 8.290 -0.170 0.022 0.447 68 Y N -4.576 115.745 120.300 0.035 0.000 2.972 68 Y HA 0.045 4.619 4.550 0.040 0.000 0.229 68 Y C 0.671 176.581 175.900 0.017 0.000 0.980 68 Y CA 0.649 58.770 58.100 0.035 0.000 1.475 68 Y CB 1.946 40.433 38.460 0.045 0.000 1.459 68 Y HN -0.615 7.608 8.280 -0.095 0.000 0.460 69 G N -3.478 105.443 108.800 0.201 0.000 2.345 69 G HA2 -0.080 4.077 3.960 0.069 0.000 0.285 69 G HA3 -0.080 3.931 3.960 0.086 0.000 0.285 69 G C -1.901 173.053 174.900 0.090 0.000 1.297 69 G CA 0.375 45.537 45.100 0.103 0.000 0.875 69 G HN -0.606 7.848 8.290 0.275 0.000 0.506 70 A N -0.932 121.920 122.820 0.053 0.000 2.030 70 A HA -0.124 4.225 4.320 0.049 0.000 0.215 70 A C 1.404 179.002 177.584 0.023 0.000 1.164 70 A CA 2.235 54.295 52.037 0.039 0.000 0.697 70 A CB -0.499 18.516 19.000 0.026 0.000 0.827 70 A HN 0.326 8.501 8.150 0.041 0.000 0.457 71 Q N -2.682 117.129 119.800 0.017 0.000 2.269 71 Q HA -0.179 4.155 4.340 -0.009 0.000 0.201 71 Q C 1.615 177.612 176.000 -0.004 0.000 0.946 71 Q CA 2.522 58.324 55.803 -0.001 0.000 0.877 71 Q CB -0.435 28.296 28.738 -0.011 0.000 0.963 71 Q HN 0.240 8.523 8.270 0.023 0.000 0.472 72 E N -2.327 117.882 120.200 0.015 0.000 2.140 72 E HA -0.183 4.145 4.350 -0.035 0.000 0.191 72 E C 1.495 178.079 176.600 -0.026 0.000 0.973 72 E CA 1.821 58.215 56.400 -0.010 0.000 0.829 72 E CB 0.197 29.910 29.700 0.022 0.000 0.781 72 E HN 0.213 8.597 8.360 0.039 0.000 0.466 73 A N -0.761 122.084 122.820 0.041 0.000 1.978 73 A HA -0.224 4.128 4.320 0.054 0.000 0.220 73 A C 1.850 179.447 177.584 0.022 0.000 1.170 73 A CA 3.075 55.147 52.037 0.059 0.000 0.636 73 A CB -0.609 18.457 19.000 0.110 0.000 0.810 73 A HN -0.501 7.692 8.150 0.073 0.000 0.448 74 V N -2.909 117.009 119.914 0.006 0.000 2.667 74 V HA -0.369 3.754 4.120 0.005 0.000 0.252 74 V C 1.957 178.039 176.094 -0.020 0.000 1.065 74 V CA 3.923 66.218 62.300 -0.009 0.000 1.083 74 V CB -0.363 31.441 31.823 -0.032 0.000 0.692 74 V HN -0.623 7.550 8.190 0.007 0.021 0.468 75 R N -1.459 119.021 120.500 -0.034 0.000 2.119 75 R HA -0.217 4.103 4.340 -0.033 0.000 0.222 75 R C 2.212 178.480 176.300 -0.053 0.000 1.088 75 R CA 2.678 58.752 56.100 -0.044 0.000 0.984 75 R CB -0.135 30.133 30.300 -0.054 0.000 0.884 75 R HN -0.783 7.331 8.270 -0.035 0.135 0.447 76 V N 0.785 120.656 119.914 -0.072 0.000 2.270 76 V HA -0.326 3.733 4.120 -0.101 0.000 0.245 76 V C 2.063 178.143 176.094 -0.023 0.000 1.043 76 V CA 3.276 65.526 62.300 -0.082 0.000 1.014 76 V CB -0.857 30.887 31.823 -0.132 0.000 0.645 76 V HN -0.208 7.826 8.190 -0.074 0.112 0.447 77 V N -1.562 118.358 119.914 0.010 0.000 2.469 77 V HA -0.434 3.718 4.120 0.055 0.000 0.251 77 V C 2.053 178.168 176.094 0.035 0.000 1.064 77 V CA 3.578 65.904 62.300 0.044 0.000 1.066 77 V CB -1.585 30.282 31.823 0.073 0.000 0.667 77 V HN -0.604 7.591 8.190 0.009 0.000 0.461 78 S N -1.341 114.368 115.700 0.016 0.000 2.406 78 S HA -0.255 4.234 4.470 0.031 0.000 0.228 78 S C 1.743 176.343 174.600 0.001 0.000 1.020 78 S CA 3.160 61.368 58.200 0.014 0.000 0.965 78 S CB -0.343 62.859 63.200 0.003 0.000 0.798 78 S HN -0.517 7.769 8.310 0.004 0.026 0.488 79 R N 0.110 120.602 120.500 -0.014 0.000 2.115 79 R HA -0.163 4.163 4.340 -0.024 0.000 0.226 79 R C 1.992 178.273 176.300 -0.032 0.000 1.100 79 R CA 2.661 58.745 56.100 -0.026 0.000 0.980 79 R CB 0.088 30.364 30.300 -0.040 0.000 0.875 79 R HN -0.510 7.612 8.270 -0.018 0.137 0.445 80 S N -0.334 115.353 115.700 -0.022 0.000 2.425 80 S HA -0.171 4.250 4.470 -0.082 0.000 0.225 80 S C 1.360 175.941 174.600 -0.031 0.000 1.024 80 S CA 2.582 60.759 58.200 -0.039 0.000 0.951 80 S CB 0.333 63.536 63.200 0.005 0.000 0.796 80 S HN -0.629 7.562 8.310 -0.007 0.114 0.498 81 L N 1.644 122.872 121.223 0.009 0.000 2.079 81 L HA -0.368 3.999 4.340 0.044 0.000 0.210 81 L C 1.362 178.236 176.870 0.007 0.000 1.081 81 L CA 3.053 57.910 54.840 0.028 0.000 0.752 81 L CB -0.173 41.916 42.059 0.050 0.000 0.896 81 L HN -0.385 7.855 8.230 0.017 0.000 0.433 82 L N -3.808 117.410 121.223 -0.009 0.000 2.127 82 L HA -0.364 3.975 4.340 -0.001 0.000 0.211 82 L C 1.814 178.664 176.870 -0.033 0.000 1.089 82 L CA 2.407 57.238 54.840 -0.015 0.000 0.757 82 L CB -0.562 41.486 42.059 -0.018 0.000 0.899 82 L HN -0.711 7.499 8.230 -0.010 0.014 0.434 83 A N -1.585 121.193 122.820 -0.070 0.000 1.968 83 A HA -0.173 4.096 4.320 -0.085 0.000 0.217 83 A C 1.385 178.924 177.584 -0.076 0.000 1.169 83 A CA 2.534 54.504 52.037 -0.112 0.000 0.638 83 A CB -0.330 18.523 19.000 -0.244 0.000 0.812 83 A HN -0.543 7.423 8.150 -0.076 0.139 0.446 84 M N -2.618 116.960 119.600 -0.036 0.000 2.561 84 M HA -0.081 4.426 4.480 0.044 0.000 0.238 84 M C 0.155 176.473 176.300 0.030 0.000 1.131 84 M CA -0.739 54.578 55.300 0.028 0.000 1.046 84 M CB 0.294 32.939 32.600 0.075 0.000 1.532 84 M HN -0.747 7.394 8.290 -0.039 0.126 0.497 85 N N -0.639 118.070 118.700 0.015 0.000 2.573 85 N HA -0.356 4.392 4.740 0.014 0.000 0.275 85 N C -1.816 173.712 175.510 0.030 0.000 1.208 85 N CA 1.223 54.284 53.050 0.019 0.000 0.688 85 N CB -1.157 37.341 38.487 0.018 0.000 0.882 85 N HN -0.341 7.849 8.380 0.001 0.191 0.548 86 L N 2.155 123.399 121.223 0.035 0.000 2.472 86 L HA 0.289 4.655 4.340 0.042 0.000 0.256 86 L C 0.440 177.340 176.870 0.050 0.000 1.560 86 L CA -0.591 54.276 54.840 0.046 0.000 0.805 86 L CB 0.609 42.703 42.059 0.059 0.000 1.017 86 L HN -0.203 8.044 8.230 0.030 0.000 0.519 87 M N 1.582 121.207 119.600 0.042 0.000 2.267 87 M HA -0.474 4.032 4.480 0.043 0.000 0.263 87 M C 1.344 177.679 176.300 0.059 0.000 1.063 87 M CA 3.497 58.823 55.300 0.044 0.000 1.090 87 M CB -0.318 32.303 32.600 0.034 0.000 1.392 87 M HN 0.348 8.659 8.290 0.035 0.000 0.422 88 E N -0.835 119.400 120.200 0.060 0.000 2.085 88 E HA -0.279 4.108 4.350 0.063 0.000 0.194 88 E C 2.794 179.458 176.600 0.108 0.000 0.994 88 E CA 3.540 59.982 56.400 0.069 0.000 0.801 88 E CB -0.378 29.355 29.700 0.054 0.000 0.743 88 E HN 0.422 8.779 8.360 0.051 0.034 0.453 89 L N -1.695 119.599 121.223 0.118 0.000 2.209 89 L HA -0.213 4.268 4.340 0.235 0.000 0.207 89 L C 1.788 178.757 176.870 0.165 0.000 1.094 89 L CA 2.115 57.059 54.840 0.173 0.000 0.790 89 L CB 0.333 42.481 42.059 0.149 0.000 0.932 89 L HN -0.560 7.718 8.230 0.094 0.008 0.447 90 V N 0.656 120.634 119.914 0.107 0.000 2.490 90 V HA -0.533 3.628 4.120 0.068 0.000 0.250 90 V C 2.152 178.293 176.094 0.078 0.000 1.061 90 V CA 4.276 66.622 62.300 0.076 0.000 1.064 90 V CB -0.379 31.473 31.823 0.049 0.000 0.670 90 V HN -0.389 7.778 8.190 0.091 0.077 0.461 91 D N -0.674 119.786 120.400 0.099 0.000 2.183 91 D HA -0.190 4.490 4.640 0.067 0.000 0.203 91 D C 1.782 178.170 176.300 0.147 0.000 0.969 91 D CA 2.854 56.912 54.000 0.097 0.000 0.842 91 D CB 0.055 40.908 40.800 0.088 0.000 0.957 91 D HN -0.008 8.404 8.370 0.104 0.020 0.484 92 Y N 0.655 120.977 120.300 0.037 0.000 2.153 92 Y HA -0.269 4.295 4.550 0.023 0.000 0.289 92 Y C 1.598 177.519 175.900 0.036 0.000 1.127 92 Y CA 2.480 60.603 58.100 0.039 0.000 1.131 92 Y CB 0.141 38.642 38.460 0.068 0.000 0.995 92 Y HN -0.907 7.418 8.280 0.273 0.119 0.505 93 L N -2.985 118.191 121.223 -0.078 0.000 2.046 93 L HA -0.490 3.639 4.340 -0.350 0.000 0.208 93 L C 2.823 179.625 176.870 -0.112 0.000 1.077 93 L CA 2.969 57.706 54.840 -0.171 0.000 0.747 93 L CB -0.751 41.281 42.059 -0.044 0.000 0.896 93 L HN -0.152 8.140 8.230 0.103 0.000 0.432 94 N N -1.337 117.340 118.700 -0.038 0.000 2.205 94 N HA -0.236 4.487 4.740 -0.027 0.000 0.186 94 N C 1.346 176.838 175.510 -0.032 0.000 1.015 94 N CA 2.514 55.550 53.050 -0.023 0.000 0.862 94 N CB -0.446 38.044 38.487 0.005 0.000 0.986 94 N HN -0.344 8.036 8.380 -0.001 0.000 0.429 95 Q N -2.643 117.136 119.800 -0.035 0.000 2.167 95 Q HA -0.188 4.148 4.340 -0.007 0.000 0.202 95 Q C -0.118 175.842 176.000 -0.065 0.000 0.970 95 Q CA 1.935 57.722 55.803 -0.027 0.000 0.855 95 Q CB 0.540 29.289 28.738 0.019 0.000 0.911 95 Q HN -0.502 7.623 8.270 -0.028 0.128 0.438 96 V N 1.137 120.970 119.914 -0.134 0.000 2.304 96 V HA -0.038 4.028 4.120 -0.091 0.000 0.269 96 V C -1.316 174.723 176.094 -0.092 0.000 1.036 96 V CA -0.150 62.070 62.300 -0.133 0.000 0.840 96 V CB -0.047 31.638 31.823 -0.230 0.000 1.036 96 V HN -0.616 7.333 8.190 -0.181 0.133 0.466 97 C N 5.617 124.885 119.300 -0.053 0.000 3.149 97 C HA 0.087 4.525 4.460 -0.036 0.000 0.383 97 C C -1.529 173.452 174.990 -0.015 0.000 1.018 97 C CA -0.367 58.631 59.018 -0.034 0.000 1.293 97 C CB 1.600 29.321 27.740 -0.032 0.000 1.640 97 C HN 0.498 8.702 8.230 -0.043 0.000 0.546 98 L N 5.328 126.546 121.223 -0.009 0.000 2.315 98 L HA 0.059 4.407 4.340 0.014 0.000 0.283 98 L C -0.933 175.947 176.870 0.016 0.000 1.089 98 L CA 0.544 55.390 54.840 0.010 0.000 0.833 98 L CB 0.126 42.194 42.059 0.014 0.000 1.170 98 L HN 0.187 8.408 8.230 -0.014 0.000 0.442 99 N N 4.019 122.739 118.700 0.033 0.000 3.547 99 N HA -0.018 4.748 4.740 0.042 0.000 0.203 99 N C -2.159 173.400 175.510 0.083 0.000 1.410 99 N CA 0.087 53.159 53.050 0.036 0.000 0.811 99 N CB 1.743 40.223 38.487 -0.012 0.000 1.665 99 N HN 0.350 8.753 8.380 0.038 0.000 0.686 100 D N 4.125 124.631 120.400 0.177 0.000 2.358 100 D HA 0.199 4.921 4.640 0.137 0.000 0.253 100 D C -1.373 175.122 176.300 0.325 0.000 1.288 100 D CA -0.157 53.952 54.000 0.182 0.000 0.950 100 D CB 0.761 41.622 40.800 0.101 0.000 1.197 100 D HN 0.014 8.525 8.370 0.236 0.000 0.550 101 Y N 2.168 122.476 120.300 0.014 0.000 2.326 101 Y HA 0.202 4.765 4.550 0.021 0.000 0.331 101 Y C -0.376 175.535 175.900 0.019 0.000 0.962 101 Y CA -0.249 57.862 58.100 0.018 0.000 1.167 101 Y CB 1.415 39.887 38.460 0.020 0.000 1.148 101 Y HN 0.208 8.658 8.280 0.283 0.000 0.463 102 R N 4.518 125.042 120.500 0.039 0.000 2.393 102 R HA 0.289 4.665 4.340 0.059 0.000 0.310 102 R C -0.817 175.494 176.300 0.019 0.000 0.968 102 R CA -0.760 55.359 56.100 0.031 0.000 0.867 102 R CB 1.123 31.427 30.300 0.006 0.000 1.124 102 R HN 0.375 8.605 8.270 -0.065 0.000 0.450 103 E N -0.288 119.937 120.200 0.043 0.000 8.367 103 E HA -0.228 4.156 4.350 0.057 0.000 0.467 103 E C -0.800 175.838 176.600 0.063 0.000 0.968 103 E CA 0.739 57.167 56.400 0.048 0.000 1.684 103 E CB 0.567 30.283 29.700 0.027 0.000 0.997 103 E HN 0.018 8.408 8.360 0.050 0.000 0.275 104 I N -5.134 115.488 120.570 0.086 0.000 3.578 104 I HA 0.288 4.494 4.170 0.060 0.000 0.321 104 I C -1.604 174.548 176.117 0.059 0.000 1.510 104 I CA -0.062 61.283 61.300 0.076 0.000 1.002 104 I CB 0.166 38.219 38.000 0.088 0.000 1.427 104 I HN 0.193 8.468 8.210 0.108 0.000 0.575 105 Y N 1.940 122.210 120.300 -0.049 0.000 2.664 105 Y HA 0.255 4.772 4.550 -0.056 0.000 0.278 105 Y C 0.626 176.443 175.900 -0.137 0.000 1.130 105 Y CA 0.971 59.030 58.100 -0.069 0.000 1.260 105 Y CB 1.663 40.094 38.460 -0.048 0.000 1.369 105 Y HN -0.444 7.923 8.280 0.145 0.000 0.499 106 R N -1.870 118.663 120.500 0.054 0.000 2.668 106 R HA 0.246 4.425 4.340 -0.269 0.000 0.435 106 R C -1.571 174.629 176.300 -0.166 0.000 1.059 106 R CA -0.319 55.715 56.100 -0.109 0.000 1.073 106 R CB 1.436 31.738 30.300 0.003 0.000 1.401 106 R HN 0.025 8.351 8.270 0.093 0.000 0.590 107 E N 1.206 121.321 120.200 -0.142 0.000 1.795 107 E HA -0.148 4.182 4.350 -0.034 0.000 0.261 107 E C -1.240 175.408 176.600 0.081 0.000 1.238 107 E CA 0.171 56.539 56.400 -0.054 0.000 1.001 107 E CB -0.613 29.057 29.700 -0.050 0.000 1.065 107 E HN -0.023 8.262 8.360 -0.125 0.000 0.418 108 H N 4.775 123.827 119.070 -0.031 0.000 2.667 108 H HA 0.292 4.824 4.556 -0.040 0.000 0.353 108 H C -0.656 174.653 175.328 -0.032 0.000 1.072 108 H CA -0.478 55.551 56.048 -0.030 0.000 1.214 108 H CB 2.010 31.764 29.762 -0.013 0.000 1.600 108 H HN 0.053 8.358 8.280 0.072 0.018 0.527 109 V N 0.107 120.053 119.914 0.054 0.000 3.219 109 V HA 0.124 4.258 4.120 0.023 0.000 0.214 109 V C -0.356 175.725 176.094 -0.021 0.000 1.433 109 V CA 0.416 62.721 62.300 0.009 0.000 1.301 109 V CB 0.954 32.771 31.823 -0.009 0.000 1.160 109 V HN 0.272 8.472 8.190 0.018 0.000 0.505 110 S N 0.792 116.464 115.700 -0.046 0.000 4.074 110 S HA 0.122 4.560 4.470 -0.052 0.000 0.220 110 S C -0.243 174.310 174.600 -0.078 0.000 1.164 110 S CA 0.785 58.953 58.200 -0.053 0.000 1.020 110 S CB 1.564 64.744 63.200 -0.034 0.000 1.299 110 S HN 0.096 8.377 8.310 -0.049 0.000 0.509 111 G N 2.205 110.964 108.800 -0.068 0.000 3.175 111 G HA2 0.083 3.985 3.960 -0.096 0.000 0.235 111 G HA3 0.083 4.003 3.960 -0.066 0.000 0.235 111 G C -2.364 172.521 174.900 -0.025 0.000 3.842 111 G CA -0.036 45.024 45.100 -0.066 0.000 0.513 111 G HN -0.121 8.137 8.290 -0.053 0.000 0.341 112 P HA 0.159 4.596 4.420 0.027 0.000 0.231 112 P C -1.615 175.726 177.300 0.068 0.000 1.756 112 P CA 0.202 63.320 63.100 0.029 0.000 0.990 112 P CB -1.213 30.495 31.700 0.013 0.000 1.973 113 S N -0.785 114.938 115.700 0.040 0.000 3.718 113 S HA 0.067 4.574 4.470 0.061 0.000 0.238 113 S C -0.035 174.580 174.600 0.025 0.000 1.136 113 S CA 0.582 58.808 58.200 0.042 0.000 0.950 113 S CB 1.705 64.926 63.200 0.035 0.000 1.096 113 S HN 0.315 8.569 8.310 0.019 0.067 0.467 114 S N 0.452 116.159 115.700 0.011 0.000 2.830 114 S HA 0.192 4.668 4.470 0.009 0.000 0.249 114 S C 0.967 175.568 174.600 0.002 0.000 1.084 114 S CA 0.474 58.678 58.200 0.006 0.000 0.852 114 S CB 0.863 64.062 63.200 -0.001 0.000 0.802 114 S HN -0.032 8.280 8.310 0.004 0.000 0.481 115 G N 0.000 108.798 108.800 -0.004 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 115 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 115 G HN 0.000 8.285 8.290 -0.008 0.000 0.925