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 2cqu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMNR TAMRASQKDF ENSMNQVKLL KKDPGNEVKL KLYALYKQAT DATA SEQUENCE EGPCNMPKPG VFDLINKAKW DAWNALGSLP KEAARQNYVD LVSSLSPSLE DATA SEQUENCE SSSQVEPGTD SGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.861 116.562 115.700 0.002 0.000 2.525 2 S HA 0.521 4.993 4.470 0.003 0.000 0.290 2 S C -0.733 173.868 174.600 0.003 0.000 1.152 2 S CA -0.279 57.922 58.200 0.003 0.000 1.072 2 S CB 1.441 64.643 63.200 0.003 0.000 1.027 2 S HN 0.037 8.348 8.310 0.002 0.000 0.500 3 S N 1.275 116.976 115.700 0.003 0.000 2.661 3 S HA 0.155 4.626 4.470 0.003 0.000 0.268 3 S C -0.622 173.980 174.600 0.003 0.000 1.162 3 S CA -0.176 58.026 58.200 0.003 0.000 0.817 3 S CB 0.950 64.151 63.200 0.003 0.000 1.141 3 S HN -0.002 8.310 8.310 0.003 0.000 0.477 4 G N 0.296 109.097 108.800 0.003 0.000 2.611 4 G HA2 0.177 4.139 3.960 0.003 0.000 0.273 4 G HA3 0.177 4.139 3.960 0.003 0.000 0.273 4 G C -1.070 173.831 174.900 0.002 0.000 1.305 4 G CA 0.247 45.349 45.100 0.003 0.000 1.010 4 G HN 0.508 8.800 8.290 0.003 0.000 0.509 5 S N -2.580 113.122 115.700 0.002 0.000 2.931 5 S HA 0.082 4.553 4.470 0.002 0.000 0.251 5 S C 1.407 176.008 174.600 0.002 0.000 1.078 5 S CA 0.322 58.523 58.200 0.002 0.000 0.835 5 S CB 0.514 63.715 63.200 0.001 0.000 0.798 5 S HN 0.451 8.762 8.310 0.002 0.000 0.495 6 S N -0.472 115.229 115.700 0.002 0.000 2.452 6 S HA 0.288 4.759 4.470 0.001 0.000 0.225 6 S C -0.781 173.820 174.600 0.002 0.000 1.057 6 S CA 0.750 58.951 58.200 0.002 0.000 0.949 6 S CB 0.840 64.041 63.200 0.001 0.000 0.836 6 S HN 0.039 8.350 8.310 0.002 0.000 0.518 7 G N 1.328 110.130 108.800 0.003 0.000 2.040 7 G HA2 -0.084 3.877 3.960 0.003 0.000 0.195 7 G HA3 -0.084 3.877 3.960 0.003 0.000 0.195 7 G C -1.877 173.026 174.900 0.004 0.000 2.245 7 G CA -0.605 44.497 45.100 0.003 0.000 0.911 7 G HN -0.353 7.939 8.290 0.003 0.000 0.566 8 M N 2.927 122.529 119.600 0.004 0.000 2.350 8 M HA -0.040 4.443 4.480 0.005 0.000 0.338 8 M C -0.331 175.972 176.300 0.006 0.000 1.559 8 M CA -0.668 54.636 55.300 0.005 0.000 1.217 8 M CB -0.866 31.737 32.600 0.006 0.000 1.808 8 M HN -0.007 8.286 8.290 0.004 0.000 0.458 9 N N 3.169 121.872 118.700 0.006 0.000 2.384 9 N HA 0.248 4.991 4.740 0.006 0.000 0.301 9 N C -1.087 174.427 175.510 0.008 0.000 1.133 9 N CA -0.351 52.703 53.050 0.006 0.000 0.853 9 N CB 1.714 40.205 38.487 0.006 0.000 1.241 9 N HN 0.142 8.525 8.380 0.006 0.000 0.502 10 R N 2.420 122.925 120.500 0.008 0.000 2.342 10 R HA 0.058 4.405 4.340 0.011 0.000 0.179 10 R C -0.746 175.559 176.300 0.009 0.000 0.989 10 R CA 0.676 56.782 56.100 0.009 0.000 1.125 10 R CB 0.752 31.058 30.300 0.009 0.000 1.211 10 R HN 0.414 8.688 8.270 0.007 0.000 0.568 11 T N -0.708 113.850 114.554 0.007 0.000 4.131 11 T HA -0.185 4.169 4.350 0.006 0.000 0.347 11 T C -1.362 173.342 174.700 0.007 0.000 0.755 11 T CA 0.548 62.652 62.100 0.007 0.000 1.936 11 T CB -0.843 68.029 68.868 0.006 0.000 1.861 11 T HN -0.136 8.108 8.240 0.007 0.000 0.863 12 A N -3.497 119.327 122.820 0.007 0.000 2.783 12 A HA -0.328 3.997 4.320 0.007 0.000 0.292 12 A C -1.175 176.414 177.584 0.009 0.000 1.495 12 A CA 1.021 53.063 52.037 0.007 0.000 0.787 12 A CB -0.762 18.242 19.000 0.006 0.000 1.017 12 A HN -0.012 8.142 8.150 0.007 0.000 0.516 13 M N -0.015 119.592 119.600 0.011 0.000 2.144 13 M HA 0.015 4.503 4.480 0.013 0.000 0.356 13 M C -1.257 175.053 176.300 0.018 0.000 1.217 13 M CA -0.219 55.089 55.300 0.014 0.000 1.087 13 M CB -0.022 32.587 32.600 0.014 0.000 1.609 13 M HN -0.742 7.440 8.290 0.011 0.115 0.467 14 R N 4.023 124.534 120.500 0.019 0.000 2.750 14 R HA 0.712 5.264 4.340 0.027 -0.195 0.281 14 R C -0.877 175.441 176.300 0.031 0.000 0.972 14 R CA -1.954 54.160 56.100 0.024 0.000 0.912 14 R CB 3.026 33.337 30.300 0.017 0.000 1.187 14 R HN 0.162 8.443 8.270 0.017 0.000 0.464 15 A N 3.018 125.864 122.820 0.044 0.000 2.269 15 A HA 0.204 4.556 4.320 0.053 0.000 0.302 15 A C -0.958 176.659 177.584 0.055 0.000 1.266 15 A CA -0.383 51.690 52.037 0.060 0.000 0.894 15 A CB 0.512 19.567 19.000 0.092 0.000 1.147 15 A HN 0.139 8.427 8.150 0.045 -0.111 0.537 16 S N 1.724 117.452 115.700 0.046 0.000 2.669 16 S HA 0.113 4.593 4.470 0.016 0.000 0.270 16 S C 1.342 175.969 174.600 0.045 0.000 1.225 16 S CA -2.007 56.211 58.200 0.030 0.000 0.991 16 S CB 1.639 64.851 63.200 0.020 0.000 0.987 16 S HN 0.156 8.493 8.310 0.045 0.000 0.552 17 Q N 4.249 124.056 119.800 0.010 0.000 2.152 17 Q HA -0.340 3.985 4.340 -0.025 0.000 0.206 17 Q C 1.555 177.591 176.000 0.060 0.000 0.985 17 Q CA 3.886 59.690 55.803 0.001 0.000 0.863 17 Q CB -0.203 28.510 28.738 -0.042 0.000 0.904 17 Q HN 0.671 8.937 8.270 -0.007 0.000 0.422 18 K N -2.030 118.396 120.400 0.044 0.000 2.009 18 K HA -0.386 3.960 4.320 0.044 0.000 0.210 18 K C 2.102 178.742 176.600 0.066 0.000 1.049 18 K CA 3.740 60.055 56.287 0.047 0.000 0.929 18 K CB -0.925 31.592 32.500 0.029 0.000 0.714 18 K HN -0.113 8.140 8.250 0.028 0.014 0.440 19 D N -1.728 118.713 120.400 0.069 0.000 2.133 19 D HA -0.282 4.384 4.640 0.042 0.000 0.195 19 D C 1.903 178.250 176.300 0.078 0.000 0.997 19 D CA 3.362 57.401 54.000 0.065 0.000 0.840 19 D CB -0.503 40.337 40.800 0.067 0.000 0.947 19 D HN -0.629 7.778 8.370 0.061 0.000 0.452 20 F N 0.972 120.897 119.950 -0.041 0.000 2.051 20 F HA -0.465 4.014 4.527 -0.081 0.000 0.296 20 F C 1.629 177.356 175.800 -0.120 0.000 1.122 20 F CA 3.787 61.723 58.000 -0.107 0.000 1.201 20 F CB 0.232 39.133 39.000 -0.165 0.000 0.978 20 F HN -0.549 7.881 8.300 0.229 0.007 0.472 21 E N -1.683 118.674 120.200 0.261 0.000 2.208 21 E HA -0.500 3.977 4.350 0.211 0.000 0.202 21 E C 2.679 179.296 176.600 0.028 0.000 1.014 21 E CA 3.236 59.723 56.400 0.145 0.000 0.819 21 E CB -0.306 29.453 29.700 0.098 0.000 0.735 21 E HN -0.055 8.474 8.360 0.283 0.000 0.469 22 N N -0.983 117.723 118.700 0.010 0.000 2.173 22 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 22 N C 2.213 177.702 175.510 -0.036 0.000 1.025 22 N CA 3.042 56.088 53.050 -0.007 0.000 0.852 22 N CB 0.053 38.542 38.487 0.005 0.000 0.998 22 N HN -0.415 7.868 8.380 0.033 0.117 0.427 23 S N 2.006 117.662 115.700 -0.073 0.000 2.351 23 S HA -0.279 4.334 4.470 -0.022 -0.156 0.220 23 S C 2.081 176.668 174.600 -0.022 0.000 1.035 23 S CA 4.087 62.253 58.200 -0.057 0.000 1.031 23 S CB 0.142 63.303 63.200 -0.064 0.000 0.928 23 S HN 0.043 8.236 8.310 -0.079 0.070 0.433 24 M N -2.105 117.401 119.600 -0.157 0.000 2.195 24 M HA -0.316 4.313 4.480 0.249 0.000 0.260 24 M C 1.373 177.671 176.300 -0.004 0.000 1.066 24 M CA 2.826 58.099 55.300 -0.044 0.000 1.089 24 M CB -0.240 32.202 32.600 -0.263 0.000 1.377 24 M HN -0.007 8.014 8.290 -0.449 0.000 0.411 25 N N -1.213 117.473 118.700 -0.024 0.000 2.106 25 N HA -0.130 4.605 4.740 -0.007 0.000 0.188 25 N C 2.525 178.031 175.510 -0.007 0.000 1.029 25 N CA 2.390 55.435 53.050 -0.010 0.000 0.848 25 N CB 0.132 38.615 38.487 -0.006 0.000 1.007 25 N HN -0.615 7.618 8.380 -0.045 0.120 0.423 26 Q N 0.338 120.132 119.800 -0.009 0.000 2.181 26 Q HA -0.346 3.989 4.340 -0.010 0.000 0.205 26 Q C 2.347 178.339 176.000 -0.013 0.000 0.980 26 Q CA 3.137 58.933 55.803 -0.010 0.000 0.862 26 Q CB 0.018 28.749 28.738 -0.012 0.000 0.905 26 Q HN -0.043 8.219 8.270 -0.012 0.000 0.429 27 V N -2.705 117.203 119.914 -0.011 0.000 3.078 27 V HA -0.344 3.757 4.120 -0.032 0.000 0.265 27 V C 0.205 176.289 176.094 -0.017 0.000 1.122 27 V CA 2.928 65.216 62.300 -0.021 0.000 1.141 27 V CB -0.801 31.007 31.823 -0.024 0.000 0.735 27 V HN -0.412 7.661 8.190 -0.000 0.116 0.498 28 K N -3.935 116.458 120.400 -0.012 0.000 2.365 28 K HA 0.032 4.343 4.320 -0.014 0.000 0.195 28 K C 1.056 177.649 176.600 -0.011 0.000 1.079 28 K CA 0.623 56.903 56.287 -0.012 0.000 0.979 28 K CB 0.669 33.162 32.500 -0.011 0.000 0.929 28 K HN -0.161 7.876 8.250 -0.009 0.208 0.523 29 L N -2.336 118.881 121.223 -0.010 0.000 2.395 29 L HA -0.058 4.278 4.340 -0.008 0.000 0.218 29 L C 0.552 177.416 176.870 -0.010 0.000 1.130 29 L CA -0.003 54.832 54.840 -0.009 0.000 0.826 29 L CB -0.647 41.408 42.059 -0.008 0.000 0.941 29 L HN -0.553 7.564 8.230 -0.010 0.107 0.451 30 L N -3.727 117.488 121.223 -0.013 0.000 2.410 30 L HA 0.062 4.395 4.340 -0.012 0.000 0.273 30 L C 0.300 177.163 176.870 -0.013 0.000 1.152 30 L CA 0.306 55.138 54.840 -0.014 0.000 0.855 30 L CB 0.145 42.194 42.059 -0.018 0.000 1.129 30 L HN -0.820 7.356 8.230 -0.014 0.046 0.463 31 K N 1.179 121.572 120.400 -0.011 0.000 2.372 31 K HA 0.053 4.367 4.320 -0.010 0.000 0.200 31 K C 0.005 176.598 176.600 -0.010 0.000 1.022 31 K CA -0.040 56.241 56.287 -0.010 0.000 1.125 31 K CB -0.095 32.400 32.500 -0.008 0.000 0.855 31 K HN 0.242 8.486 8.250 -0.010 0.000 0.524 32 K N -0.769 119.624 120.400 -0.012 0.000 2.087 32 K HA 0.131 4.445 4.320 -0.010 0.000 0.255 32 K C -1.211 175.381 176.600 -0.014 0.000 0.988 32 K CA -0.349 55.931 56.287 -0.012 0.000 0.915 32 K CB 1.350 33.842 32.500 -0.013 0.000 1.043 32 K HN -0.448 7.718 8.250 -0.013 0.076 0.457 33 D N 0.199 120.592 120.400 -0.013 0.000 2.462 33 D HA 0.325 4.956 4.640 -0.015 0.000 0.249 33 D C -1.033 175.259 176.300 -0.014 0.000 1.117 33 D CA -2.327 51.665 54.000 -0.013 0.000 0.900 33 D CB -0.147 40.646 40.800 -0.011 0.000 1.039 33 D HN 0.201 8.564 8.370 -0.011 0.000 0.516 34 P HA 0.034 4.444 4.420 -0.016 0.000 0.219 34 P C -0.392 176.899 177.300 -0.015 0.000 1.150 34 P CA 0.126 63.215 63.100 -0.018 0.000 0.814 34 P CB 0.784 32.469 31.700 -0.024 0.000 0.787 35 G N -2.652 106.139 108.800 -0.015 0.000 2.402 35 G HA2 -0.202 3.753 3.960 -0.010 0.000 0.666 35 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.666 35 G C -0.829 174.064 174.900 -0.011 0.000 1.402 35 G CA -0.779 44.315 45.100 -0.011 0.000 0.920 35 G HN -0.770 7.489 8.290 -0.016 0.021 0.651 36 N N 0.932 119.628 118.700 -0.008 0.000 2.513 36 N HA -0.321 4.413 4.740 -0.011 0.000 0.187 36 N C 1.100 176.610 175.510 0.000 0.000 1.056 36 N CA 2.243 55.289 53.050 -0.006 0.000 0.907 36 N CB -0.207 38.278 38.487 -0.004 0.000 0.954 36 N HN 0.486 8.862 8.380 -0.006 0.000 0.445 37 E N -0.767 119.434 120.200 0.001 0.000 2.051 37 E HA -0.298 4.061 4.350 0.015 0.000 0.192 37 E C 1.602 178.203 176.600 0.002 0.000 0.991 37 E CA 2.667 59.070 56.400 0.006 0.000 0.799 37 E CB -0.435 29.266 29.700 0.002 0.000 0.748 37 E HN -0.122 8.156 8.360 -0.003 0.081 0.449 38 V N 0.902 120.808 119.914 -0.013 0.000 2.446 38 V HA -0.240 3.861 4.120 -0.031 0.000 0.244 38 V C 1.341 177.415 176.094 -0.033 0.000 1.039 38 V CA 2.489 64.771 62.300 -0.031 0.000 1.045 38 V CB -0.229 31.566 31.823 -0.046 0.000 0.681 38 V HN -0.476 7.705 8.190 -0.015 0.000 0.459 39 K N -0.842 119.545 120.400 -0.023 0.000 2.293 39 K HA -0.333 3.969 4.320 -0.031 0.000 0.204 39 K C 2.425 179.037 176.600 0.019 0.000 1.045 39 K CA 3.223 59.500 56.287 -0.017 0.000 0.933 39 K CB -0.522 31.967 32.500 -0.018 0.000 0.736 39 K HN -0.667 7.571 8.250 -0.020 0.000 0.463 40 L N -3.137 118.110 121.223 0.038 0.000 2.145 40 L HA -0.101 4.321 4.340 0.137 0.000 0.201 40 L C 1.020 177.981 176.870 0.150 0.000 1.075 40 L CA 2.318 57.226 54.840 0.113 0.000 0.773 40 L CB 0.181 42.297 42.059 0.096 0.000 0.936 40 L HN -0.642 7.549 8.230 0.021 0.052 0.451 41 K N -0.066 120.369 120.400 0.057 0.000 2.211 41 K HA -0.307 4.047 4.320 0.056 0.000 0.204 41 K C 2.302 178.872 176.600 -0.051 0.000 1.047 41 K CA 3.167 59.465 56.287 0.017 0.000 0.935 41 K CB -0.607 31.879 32.500 -0.024 0.000 0.728 41 K HN -0.782 7.416 8.250 0.031 0.071 0.452 42 L N -2.229 118.929 121.223 -0.107 0.000 2.240 42 L HA -0.104 3.859 4.340 -0.630 0.000 0.211 42 L C 1.313 178.183 176.870 0.000 0.000 1.106 42 L CA 1.644 56.291 54.840 -0.321 0.000 0.793 42 L CB -0.908 40.937 42.059 -0.357 0.000 0.927 42 L HN 0.024 8.189 8.230 -0.059 0.029 0.446 43 Y N 0.939 121.247 120.300 0.014 0.000 2.365 43 Y HA -0.274 4.390 4.550 0.190 0.000 0.293 43 Y C 0.849 176.805 175.900 0.093 0.000 1.119 43 Y CA 3.155 61.317 58.100 0.104 0.000 1.203 43 Y CB -0.076 38.415 38.460 0.052 0.000 1.026 43 Y HN -0.428 7.842 8.280 0.222 0.143 0.549 44 A N 0.333 123.130 122.820 -0.038 0.000 1.908 44 A HA -0.326 3.828 4.320 -0.276 0.000 0.218 44 A C 1.517 179.008 177.584 -0.155 0.000 1.181 44 A CA 3.184 55.152 52.037 -0.115 0.000 0.627 44 A CB -0.585 18.483 19.000 0.114 0.000 0.818 44 A HN 0.368 8.623 8.150 0.175 0.000 0.445 45 L N -3.116 118.121 121.223 0.023 0.000 2.044 45 L HA -0.265 4.125 4.340 0.084 0.000 0.205 45 L C 1.711 178.661 176.870 0.132 0.000 1.075 45 L CA 1.842 56.766 54.840 0.141 0.000 0.747 45 L CB -1.551 40.694 42.059 0.310 0.000 0.903 45 L HN -0.739 7.526 8.230 0.058 0.000 0.435 46 Y N 0.619 121.028 120.300 0.183 0.000 2.030 46 Y HA -0.639 4.042 4.550 0.218 0.000 0.272 46 Y C 2.112 177.827 175.900 -0.308 0.000 1.185 46 Y CA 3.995 62.142 58.100 0.078 0.000 1.120 46 Y CB -0.245 38.313 38.460 0.163 0.000 0.955 46 Y HN -0.715 7.880 8.280 0.524 0.000 0.495 47 K N -4.372 115.553 120.400 -0.792 0.000 2.362 47 K HA -0.170 3.456 4.320 -1.157 0.000 0.200 47 K C 2.378 178.440 176.600 -0.898 0.000 1.046 47 K CA 1.352 56.877 56.287 -1.271 0.000 0.952 47 K CB -0.866 30.271 32.500 -2.271 0.000 0.753 47 K HN -0.335 7.520 8.250 -0.658 0.000 0.466 48 Q N 0.455 119.950 119.800 -0.509 0.000 2.212 48 Q HA -0.008 4.643 4.340 0.218 -0.179 0.199 48 Q C 1.532 177.467 176.000 -0.109 0.000 0.950 48 Q CA 2.539 58.309 55.803 -0.056 0.000 0.863 48 Q CB 0.185 28.965 28.738 0.069 0.000 0.944 48 Q HN 0.069 7.842 8.270 -0.494 0.201 0.465 49 A N -3.878 118.803 122.820 -0.230 0.000 2.345 49 A HA 0.235 4.449 4.320 -0.175 0.000 0.225 49 A C 0.090 177.445 177.584 -0.381 0.000 1.243 49 A CA 1.354 53.229 52.037 -0.271 0.000 0.875 49 A CB -0.634 18.172 19.000 -0.323 0.000 0.929 49 A HN 0.321 8.199 8.150 -0.280 0.105 0.502 50 T N -5.886 108.411 114.554 -0.429 0.000 3.115 50 T HA -0.005 4.127 4.350 -0.364 0.000 0.256 50 T C 0.606 175.146 174.700 -0.266 0.000 0.970 50 T CA 1.155 62.995 62.100 -0.433 0.000 1.010 50 T CB 1.623 70.063 68.868 -0.713 0.000 1.151 50 T HN -0.739 7.057 8.240 -0.426 0.188 0.479 51 E N -0.527 119.541 120.200 -0.220 0.000 2.332 51 E HA 0.160 4.492 4.350 -0.030 0.000 0.202 51 E C 0.674 177.337 176.600 0.105 0.000 0.877 51 E CA 0.163 56.553 56.400 -0.015 0.000 0.979 51 E CB 2.545 32.299 29.700 0.090 0.000 0.969 51 E HN -0.150 7.899 8.360 -0.321 0.119 0.495 52 G N -0.220 108.673 108.800 0.155 0.000 2.341 52 G HA2 -0.181 3.976 3.960 0.088 0.000 0.196 52 G HA3 -0.181 3.839 3.960 0.100 0.000 0.196 52 G C -3.136 171.948 174.900 0.306 0.000 1.231 52 G CA -0.512 44.685 45.100 0.162 0.000 1.155 52 G HN -0.262 8.078 8.290 0.083 0.000 0.529 53 P HA 0.069 4.523 4.420 -0.069 -0.075 0.271 53 P C -0.705 176.323 177.300 -0.454 0.000 1.216 53 P CA -0.826 62.213 63.100 -0.103 0.000 0.771 53 P CB 0.454 32.088 31.700 -0.110 0.000 0.864 54 C N 4.114 122.814 119.300 -0.999 0.000 2.421 54 C HA -0.297 2.478 4.460 -2.809 0.000 0.401 54 C C -0.363 174.151 174.990 -0.793 0.000 1.493 54 C CA 1.488 59.561 59.018 -1.575 0.000 1.416 54 C CB -0.438 26.458 27.740 -1.406 0.000 2.451 54 C HN 0.332 8.072 8.230 -0.816 0.000 0.624 55 N N 5.414 123.736 118.700 -0.630 0.000 2.238 55 N HA 0.122 4.739 4.740 -0.205 0.000 0.235 55 N C -0.904 174.543 175.510 -0.105 0.000 1.209 55 N CA -0.701 52.200 53.050 -0.248 0.000 0.879 55 N CB 0.402 38.809 38.487 -0.134 0.000 1.136 55 N HN -0.018 7.849 8.380 -0.855 0.000 0.517 56 M N -0.616 118.921 119.600 -0.105 0.000 2.359 56 M HA 0.533 5.080 4.480 0.112 0.000 0.322 56 M C -1.799 174.682 176.300 0.303 0.000 1.166 56 M CA -2.536 52.843 55.300 0.132 0.000 1.067 56 M CB -0.812 31.931 32.600 0.238 0.000 1.523 56 M HN -0.446 7.571 8.290 -0.345 0.066 0.467 57 P HA -0.065 4.429 4.420 0.123 0.000 0.271 57 P C -1.369 175.916 177.300 -0.024 0.000 1.216 57 P CA -0.193 62.980 63.100 0.121 0.000 0.771 57 P CB 0.222 31.950 31.700 0.048 0.000 0.864 58 K N 3.445 123.646 120.400 -0.333 0.000 2.447 58 K HA 0.003 2.903 4.320 -2.366 0.000 0.281 58 K C -0.723 175.514 176.600 -0.606 0.000 1.031 58 K CA -1.284 54.320 56.287 -1.138 0.000 1.019 58 K CB 0.083 31.880 32.500 -1.172 0.000 0.918 58 K HN 0.068 8.222 8.250 -0.159 0.000 0.476 59 P HA 0.063 4.402 4.420 -0.135 0.000 0.273 59 P C -1.009 176.183 177.300 -0.180 0.000 1.250 59 P CA -0.515 62.452 63.100 -0.222 0.000 0.793 59 P CB 0.822 32.458 31.700 -0.106 0.000 1.011 60 G N -2.329 106.434 108.800 -0.061 0.000 2.420 60 G HA2 0.156 4.091 3.960 -0.041 0.000 0.284 60 G HA3 0.156 4.157 3.960 0.069 0.000 0.284 60 G C 1.283 176.193 174.900 0.016 0.000 1.177 60 G CA -1.564 43.535 45.100 -0.001 0.000 0.841 60 G HN -0.022 8.252 8.290 -0.028 0.000 0.527 61 V N 2.283 122.183 119.914 -0.024 0.000 2.250 61 V HA -0.534 3.528 4.120 -0.096 0.000 0.253 61 V C 0.710 176.747 176.094 -0.096 0.000 1.065 61 V CA 2.788 65.020 62.300 -0.112 0.000 1.039 61 V CB -0.123 31.555 31.823 -0.241 0.000 0.647 61 V HN 0.088 8.265 8.190 -0.023 0.000 0.446 62 F N -4.231 115.703 119.950 -0.027 0.000 2.184 62 F HA -0.297 4.221 4.527 -0.015 0.000 0.301 62 F C 1.288 177.079 175.800 -0.015 0.000 1.076 62 F CA 2.516 60.505 58.000 -0.019 0.000 1.295 62 F CB -0.466 38.524 39.000 -0.018 0.000 1.026 62 F HN -0.469 7.882 8.300 0.085 0.000 0.494 63 D N 1.060 121.551 120.400 0.152 0.000 2.713 63 D HA 0.158 4.852 4.640 0.089 0.000 0.229 63 D C 0.219 176.546 176.300 0.046 0.000 1.136 63 D CA 0.155 54.206 54.000 0.084 0.000 1.010 63 D CB -1.642 39.196 40.800 0.062 0.000 1.084 63 D HN 0.116 8.420 8.370 0.155 0.159 0.495 64 L N 0.200 121.445 121.223 0.037 0.000 2.043 64 L HA -0.398 3.949 4.340 0.012 0.000 0.212 64 L C 1.795 178.682 176.870 0.029 0.000 1.075 64 L CA 3.014 57.867 54.840 0.021 0.000 0.752 64 L CB -0.311 41.754 42.059 0.010 0.000 0.891 64 L HN -0.481 7.718 8.230 0.049 0.060 0.432 65 I N -2.338 118.248 120.570 0.027 0.000 2.091 65 I HA -0.532 3.641 4.170 0.004 0.000 0.239 65 I C 2.173 178.305 176.117 0.024 0.000 1.061 65 I CA 3.042 64.351 61.300 0.015 0.000 1.317 65 I CB -1.282 36.724 38.000 0.010 0.000 1.031 65 I HN 0.102 8.322 8.210 0.030 0.008 0.401 66 N N -0.721 118.007 118.700 0.048 0.000 2.058 66 N HA -0.399 4.391 4.740 0.085 0.000 0.191 66 N C 2.030 177.628 175.510 0.146 0.000 1.037 66 N CA 3.467 56.571 53.050 0.091 0.000 0.848 66 N CB -0.400 38.141 38.487 0.090 0.000 1.021 66 N HN -0.166 8.241 8.380 0.044 0.000 0.422 67 K N 0.878 121.339 120.400 0.101 0.000 2.127 67 K HA -0.357 4.051 4.320 0.146 0.000 0.208 67 K C 1.952 178.665 176.600 0.188 0.000 1.047 67 K CA 2.780 59.142 56.287 0.125 0.000 0.927 67 K CB -0.388 32.137 32.500 0.042 0.000 0.716 67 K HN 0.163 8.449 8.250 0.060 0.000 0.450 68 A N -2.930 119.963 122.820 0.121 0.000 1.883 68 A HA -0.266 4.119 4.320 0.109 0.000 0.217 68 A C 2.175 179.850 177.584 0.151 0.000 1.186 68 A CA 3.227 55.328 52.037 0.107 0.000 0.624 68 A CB -0.635 18.393 19.000 0.047 0.000 0.822 68 A HN 0.174 8.359 8.150 0.084 0.016 0.444 69 K N -0.954 119.531 120.400 0.141 0.000 2.031 69 K HA -0.248 4.183 4.320 0.186 0.000 0.205 69 K C 1.808 178.688 176.600 0.466 0.000 1.049 69 K CA 3.451 59.859 56.287 0.202 0.000 0.939 69 K CB -0.163 32.258 32.500 -0.133 0.000 0.717 69 K HN -0.504 7.721 8.250 0.101 0.086 0.438 70 W N 0.986 122.438 121.300 0.252 0.000 2.290 70 W HA -0.403 4.445 4.660 0.314 0.000 0.318 70 W C 1.466 178.095 176.519 0.184 0.000 1.248 70 W CA 4.263 61.746 57.345 0.230 0.000 1.263 70 W CB -0.004 29.532 29.460 0.128 0.000 1.147 70 W HN 0.631 9.107 8.180 0.493 0.000 0.494 71 D N -3.120 117.518 120.400 0.396 0.000 2.219 71 D HA -0.291 4.458 4.640 0.181 0.000 0.205 71 D C 2.324 178.703 176.300 0.131 0.000 0.970 71 D CA 3.579 57.716 54.000 0.229 0.000 0.851 71 D CB -0.304 40.636 40.800 0.233 0.000 0.943 71 D HN -0.310 8.327 8.370 0.450 0.003 0.488 72 A N 0.333 123.280 122.820 0.212 0.000 1.855 72 A HA -0.082 4.329 4.320 0.152 0.000 0.213 72 A C 1.818 179.543 177.584 0.234 0.000 1.195 72 A CA 2.619 54.789 52.037 0.222 0.000 0.610 72 A CB -0.547 18.640 19.000 0.310 0.000 0.837 72 A HN 0.105 8.249 8.150 0.279 0.173 0.444 73 W N -0.757 120.566 121.300 0.039 0.000 2.436 73 W HA -0.155 4.433 4.660 -0.120 0.000 0.284 73 W C 1.274 177.662 176.519 -0.219 0.000 1.225 73 W CA 1.122 58.401 57.345 -0.110 0.000 1.271 73 W CB 0.051 29.434 29.460 -0.128 0.000 1.114 73 W HN 0.496 8.863 8.180 0.487 0.105 0.559 74 N N 0.194 118.709 118.700 -0.309 0.000 2.080 74 N HA -0.372 3.892 4.740 -0.792 0.000 0.189 74 N C 1.861 177.191 175.510 -0.300 0.000 1.036 74 N CA 2.720 55.406 53.050 -0.607 0.000 0.846 74 N CB -0.410 37.475 38.487 -1.003 0.000 1.015 74 N HN 0.131 8.259 8.380 -0.206 0.128 0.423 75 A N 0.072 122.806 122.820 -0.143 0.000 1.909 75 A HA -0.413 3.867 4.320 -0.068 0.000 0.221 75 A C 1.996 179.549 177.584 -0.051 0.000 1.223 75 A CA 2.777 54.777 52.037 -0.062 0.000 0.658 75 A CB -0.559 18.442 19.000 0.000 0.000 0.831 75 A HN -0.704 7.380 8.150 -0.109 0.000 0.462 76 L N -4.464 116.750 121.223 -0.015 0.000 2.010 76 L HA -0.469 3.885 4.340 0.023 0.000 0.219 76 L C 1.797 178.644 176.870 -0.038 0.000 1.077 76 L CA 2.313 57.159 54.840 0.010 0.000 0.773 76 L CB -0.871 41.245 42.059 0.094 0.000 0.892 76 L HN -0.410 7.831 8.230 0.016 -0.001 0.436 77 G N -3.767 104.968 108.800 -0.108 0.000 2.552 77 G HA2 -0.438 3.416 3.960 -0.176 0.000 0.267 77 G HA3 -0.438 3.470 3.960 -0.086 0.000 0.267 77 G C -0.894 173.947 174.900 -0.098 0.000 1.174 77 G CA 0.469 45.496 45.100 -0.122 0.000 0.955 77 G HN -0.267 7.925 8.290 -0.162 0.000 0.546 78 S N 2.140 117.804 115.700 -0.060 0.000 2.602 78 S HA 0.033 4.472 4.470 -0.052 0.000 0.246 78 S C -0.390 174.200 174.600 -0.017 0.000 1.009 78 S CA -0.901 57.273 58.200 -0.042 0.000 1.052 78 S CB -0.343 62.835 63.200 -0.036 0.000 0.778 78 S HN -0.003 8.277 8.310 -0.051 0.000 0.455 79 L N 3.916 125.137 121.223 -0.004 0.000 2.477 79 L HA 0.130 4.476 4.340 0.009 0.000 0.272 79 L C -2.263 174.620 176.870 0.020 0.000 1.157 79 L CA -2.241 52.609 54.840 0.015 0.000 0.889 79 L CB 0.052 42.132 42.059 0.035 0.000 1.158 79 L HN -0.292 7.828 8.230 -0.011 0.104 0.473 80 P HA 0.304 4.725 4.420 0.001 0.000 0.271 80 P C 0.494 177.795 177.300 0.001 0.000 1.216 80 P CA -0.817 62.285 63.100 0.003 0.000 0.776 80 P CB 1.180 32.879 31.700 -0.001 0.000 0.881 81 K N 3.828 124.218 120.400 -0.016 0.000 2.034 81 K HA -0.424 4.009 4.320 -0.045 -0.140 0.214 81 K C 2.127 178.705 176.600 -0.036 0.000 1.051 81 K CA 4.238 60.498 56.287 -0.044 0.000 0.931 81 K CB -0.675 31.777 32.500 -0.079 0.000 0.715 81 K HN 0.444 8.683 8.250 -0.018 0.000 0.446 82 E N -2.816 117.367 120.200 -0.028 0.000 2.136 82 E HA -0.385 3.950 4.350 -0.026 0.000 0.202 82 E C 2.401 179.006 176.600 0.009 0.000 1.019 82 E CA 3.292 59.683 56.400 -0.015 0.000 0.819 82 E CB -0.715 28.979 29.700 -0.011 0.000 0.739 82 E HN 0.442 8.785 8.360 -0.029 0.000 0.458 83 A N -1.702 121.127 122.820 0.016 0.000 1.935 83 A HA -0.036 4.306 4.320 0.037 0.000 0.214 83 A C 1.801 179.421 177.584 0.060 0.000 1.178 83 A CA 2.238 54.295 52.037 0.035 0.000 0.640 83 A CB -0.617 18.400 19.000 0.028 0.000 0.825 83 A HN -0.385 7.657 8.150 0.008 0.113 0.447 84 A N -0.399 122.453 122.820 0.054 0.000 1.892 84 A HA -0.422 3.958 4.320 0.100 0.000 0.218 84 A C 2.105 179.792 177.584 0.172 0.000 1.188 84 A CA 3.252 55.342 52.037 0.089 0.000 0.631 84 A CB -0.972 18.053 19.000 0.041 0.000 0.822 84 A HN 0.366 8.347 8.150 0.030 0.187 0.447 85 R N -2.635 117.942 120.500 0.128 0.000 2.081 85 R HA -0.395 4.230 4.340 0.474 0.000 0.235 85 R C 2.168 178.644 176.300 0.292 0.000 1.131 85 R CA 3.640 59.893 56.100 0.255 0.000 0.960 85 R CB -0.151 30.188 30.300 0.065 0.000 0.856 85 R HN 0.022 8.316 8.270 0.040 0.000 0.436 86 Q N -0.838 119.059 119.800 0.163 0.000 2.124 86 Q HA -0.306 4.110 4.340 0.127 0.000 0.202 86 Q C 2.141 178.219 176.000 0.131 0.000 0.977 86 Q CA 2.983 58.861 55.803 0.126 0.000 0.850 86 Q CB -0.590 28.194 28.738 0.077 0.000 0.901 86 Q HN -0.306 7.954 8.270 0.116 0.079 0.429 87 N N -0.330 118.453 118.700 0.139 0.000 2.171 87 N HA -0.264 4.520 4.740 0.073 0.000 0.184 87 N C 2.105 177.691 175.510 0.128 0.000 1.021 87 N CA 3.475 56.590 53.050 0.109 0.000 0.854 87 N CB 0.193 38.736 38.487 0.093 0.000 0.994 87 N HN -0.176 8.187 8.380 0.143 0.103 0.426 88 Y N 1.762 122.110 120.300 0.079 0.000 2.097 88 Y HA -0.392 4.159 4.550 0.002 0.000 0.282 88 Y C 1.756 177.599 175.900 -0.095 0.000 1.152 88 Y CA 3.453 61.560 58.100 0.011 0.000 1.136 88 Y CB 0.176 38.699 38.460 0.105 0.000 0.975 88 Y HN -0.132 8.367 8.280 0.365 0.000 0.498 89 V N -4.002 116.068 119.914 0.260 0.000 2.307 89 V HA -0.521 3.667 4.120 0.113 0.000 0.245 89 V C 1.666 177.793 176.094 0.055 0.000 1.045 89 V CA 2.683 65.056 62.300 0.122 0.000 1.024 89 V CB -1.223 30.660 31.823 0.100 0.000 0.651 89 V HN -0.439 7.937 8.190 0.310 0.000 0.449 90 D N -1.211 119.224 120.400 0.058 0.000 2.239 90 D HA -0.347 4.308 4.640 0.025 0.000 0.202 90 D C 1.480 177.778 176.300 -0.003 0.000 0.993 90 D CA 3.177 57.193 54.000 0.027 0.000 0.874 90 D CB 0.224 41.043 40.800 0.033 0.000 0.922 90 D HN -0.272 8.153 8.370 0.091 0.000 0.464 91 L N -0.917 120.288 121.223 -0.031 0.000 2.062 91 L HA -0.133 4.177 4.340 -0.051 0.000 0.202 91 L C 1.876 178.701 176.870 -0.075 0.000 1.079 91 L CA 2.673 57.469 54.840 -0.073 0.000 0.755 91 L CB -0.212 41.762 42.059 -0.142 0.000 0.913 91 L HN -0.807 7.253 8.230 -0.022 0.156 0.445 92 V N 0.046 119.902 119.914 -0.096 0.000 2.370 92 V HA -0.628 3.440 4.120 -0.087 0.000 0.252 92 V C 1.894 177.966 176.094 -0.036 0.000 1.068 92 V CA 4.522 66.780 62.300 -0.069 0.000 1.061 92 V CB -0.949 30.851 31.823 -0.040 0.000 0.656 92 V HN -0.405 7.709 8.190 -0.125 0.000 0.455 93 S N -2.360 113.328 115.700 -0.021 0.000 2.402 93 S HA -0.309 4.155 4.470 -0.010 0.000 0.229 93 S C 0.872 175.463 174.600 -0.014 0.000 1.021 93 S CA 2.877 61.070 58.200 -0.011 0.000 0.974 93 S CB -0.061 63.139 63.200 -0.000 0.000 0.800 93 S HN 0.009 8.289 8.310 -0.017 0.020 0.484 94 S N 0.714 116.402 115.700 -0.020 0.000 2.383 94 S HA -0.141 4.321 4.470 -0.013 0.000 0.227 94 S C 1.755 176.343 174.600 -0.021 0.000 1.026 94 S CA 2.203 60.392 58.200 -0.019 0.000 0.981 94 S CB 0.088 63.274 63.200 -0.022 0.000 0.818 94 S HN -0.196 7.948 8.310 -0.025 0.151 0.472 95 L N -0.422 120.784 121.223 -0.028 0.000 2.027 95 L HA -0.167 4.158 4.340 -0.025 0.000 0.206 95 L C 1.003 177.861 176.870 -0.020 0.000 1.074 95 L CA 2.089 56.913 54.840 -0.027 0.000 0.745 95 L CB 0.439 42.476 42.059 -0.036 0.000 0.898 95 L HN -0.750 7.459 8.230 -0.035 0.000 0.433 96 S N -2.144 113.545 115.700 -0.018 0.000 2.489 96 S HA 0.210 4.673 4.470 -0.013 0.000 0.277 96 S C -1.482 173.112 174.600 -0.010 0.000 1.230 96 S CA -1.978 56.214 58.200 -0.013 0.000 1.053 96 S CB 0.615 63.807 63.200 -0.012 0.000 0.955 96 S HN -0.701 7.597 8.310 -0.021 0.000 0.488 97 P HA -0.001 4.415 4.420 -0.006 0.000 0.214 97 P C 0.126 177.423 177.300 -0.004 0.000 1.162 97 P CA 0.737 63.833 63.100 -0.006 0.000 0.874 97 P CB 0.545 32.242 31.700 -0.005 0.000 0.784 98 S N -0.001 115.697 115.700 -0.004 0.000 2.525 98 S HA 0.124 4.593 4.470 -0.002 0.000 0.278 98 S C -1.043 173.556 174.600 -0.002 0.000 1.234 98 S CA 0.054 58.252 58.200 -0.002 0.000 1.058 98 S CB 0.763 63.962 63.200 -0.002 0.000 0.983 98 S HN -0.364 7.943 8.310 -0.005 0.000 0.495 99 L N 5.169 126.392 121.223 -0.000 0.000 2.751 99 L HA 0.077 4.417 4.340 0.000 0.000 0.261 99 L C -1.192 175.679 176.870 0.003 0.000 0.927 99 L CA 0.549 55.390 54.840 0.001 0.000 0.968 99 L CB 2.681 44.741 42.059 0.001 0.000 1.432 99 L HN 0.039 8.269 8.230 0.000 0.000 0.439 100 E N 5.845 126.047 120.200 0.003 0.000 1.936 100 E HA 0.159 4.511 4.350 0.004 0.000 0.267 100 E C -0.565 176.039 176.600 0.007 0.000 1.076 100 E CA -0.830 55.573 56.400 0.005 0.000 0.870 100 E CB 0.404 30.107 29.700 0.004 0.000 1.093 100 E HN 0.472 8.834 8.360 0.003 0.000 0.411 101 S N 7.287 122.992 115.700 0.008 0.000 3.232 101 S HA -0.176 4.301 4.470 0.013 0.000 0.298 101 S C -0.429 174.177 174.600 0.011 0.000 1.159 101 S CA 0.594 58.801 58.200 0.011 0.000 1.240 101 S CB 0.012 63.219 63.200 0.012 0.000 1.584 101 S HN 0.252 8.566 8.310 0.007 0.000 0.558 102 S N 5.977 121.684 115.700 0.011 0.000 3.036 102 S HA 0.106 4.582 4.470 0.009 0.000 0.301 102 S C -0.600 174.007 174.600 0.012 0.000 1.205 102 S CA -0.969 57.237 58.200 0.010 0.000 0.999 102 S CB -0.292 62.913 63.200 0.009 0.000 1.337 102 S HN -0.152 8.150 8.310 0.011 0.015 0.515 103 S N 4.702 120.410 115.700 0.012 0.000 2.464 103 S HA 0.094 4.573 4.470 0.015 0.000 0.313 103 S C -0.848 173.758 174.600 0.010 0.000 1.078 103 S CA 0.095 58.303 58.200 0.013 0.000 1.096 103 S CB 0.147 63.355 63.200 0.014 0.000 1.032 103 S HN -0.010 8.306 8.310 0.011 0.000 0.498 104 Q N 6.272 126.078 119.800 0.009 0.000 2.394 104 Q HA 0.424 4.768 4.340 0.006 0.000 0.273 104 Q C -1.670 174.333 176.000 0.005 0.000 1.089 104 Q CA -0.334 55.473 55.803 0.006 0.000 0.812 104 Q CB 2.546 31.287 28.738 0.006 0.000 1.353 104 Q HN -0.109 8.167 8.270 0.010 0.000 0.438 105 V N -0.313 119.603 119.914 0.004 0.000 3.077 105 V HA 0.190 4.311 4.120 0.002 0.000 0.299 105 V C -1.025 175.069 176.094 0.001 0.000 1.276 105 V CA -0.602 61.699 62.300 0.002 0.000 0.993 105 V CB 2.589 34.412 31.823 0.001 0.000 1.076 105 V HN -0.088 8.104 8.190 0.003 0.000 0.434 106 E N 6.004 126.204 120.200 -0.000 0.000 2.231 106 E HA 0.374 4.724 4.350 -0.000 0.000 0.277 106 E C -1.288 175.311 176.600 -0.002 0.000 0.999 106 E CA -2.076 54.324 56.400 -0.001 0.000 0.827 106 E CB 1.034 30.733 29.700 -0.001 0.000 1.101 106 E HN 0.084 8.443 8.360 -0.001 0.000 0.393 107 P HA -0.083 4.336 4.420 -0.002 0.000 0.221 107 P C -0.057 177.241 177.300 -0.003 0.000 1.150 107 P CA -0.091 63.008 63.100 -0.002 0.000 0.800 107 P CB 0.518 32.217 31.700 -0.002 0.000 0.787 108 G N 0.045 108.844 108.800 -0.003 0.000 2.740 108 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.250 108 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.250 108 G C -1.278 173.620 174.900 -0.003 0.000 1.358 108 G CA -0.511 44.587 45.100 -0.003 0.000 0.897 108 G HN -0.344 7.916 8.290 -0.002 0.029 0.567 109 T N 0.878 115.430 114.554 -0.003 0.000 2.965 109 T HA 0.203 4.551 4.350 -0.003 0.000 0.306 109 T C -0.921 173.777 174.700 -0.004 0.000 0.991 109 T CA -0.164 61.934 62.100 -0.003 0.000 1.001 109 T CB 1.011 69.877 68.868 -0.003 0.000 0.984 109 T HN -0.134 8.104 8.240 -0.003 0.000 0.446 110 D N 4.835 125.233 120.400 -0.004 0.000 2.360 110 D HA 0.037 4.674 4.640 -0.005 0.000 0.242 110 D C -0.442 175.856 176.300 -0.004 0.000 1.184 110 D CA 0.137 54.135 54.000 -0.004 0.000 0.930 110 D CB 0.963 41.760 40.800 -0.004 0.000 1.161 110 D HN -0.012 8.356 8.370 -0.004 0.000 0.447 111 S N -0.750 114.947 115.700 -0.004 0.000 2.565 111 S HA 0.234 4.702 4.470 -0.003 0.000 0.290 111 S C -0.221 174.377 174.600 -0.003 0.000 1.150 111 S CA -0.635 57.563 58.200 -0.003 0.000 1.058 111 S CB 0.996 64.194 63.200 -0.004 0.000 1.032 111 S HN 0.023 8.330 8.310 -0.004 0.000 0.510 112 G N 2.447 111.245 108.800 -0.003 0.000 2.420 112 G HA2 0.310 4.268 3.960 -0.003 0.000 0.284 112 G HA3 0.310 4.268 3.960 -0.002 0.000 0.284 112 G C -2.094 172.804 174.900 -0.003 0.000 1.177 112 G CA -1.927 43.171 45.100 -0.003 0.000 0.841 112 G HN 0.182 8.470 8.290 -0.003 0.000 0.527 113 P HA -0.025 4.393 4.420 -0.003 0.000 0.266 113 P C -1.416 175.883 177.300 -0.002 0.000 1.419 113 P CA 0.016 63.115 63.100 -0.003 0.000 1.112 113 P CB -0.320 31.379 31.700 -0.003 0.000 1.438 114 S N 2.643 118.342 115.700 -0.002 0.000 2.547 114 S HA 0.197 4.666 4.470 -0.002 0.000 0.281 114 S C -0.958 173.640 174.600 -0.002 0.000 1.118 114 S CA -0.158 58.041 58.200 -0.002 0.000 0.947 114 S CB 1.502 64.701 63.200 -0.002 0.000 1.053 114 S HN -0.057 8.251 8.310 -0.002 0.000 0.482 115 S N 3.823 119.522 115.700 -0.002 0.000 2.566 115 S HA 0.258 4.727 4.470 -0.002 0.000 0.298 115 S C 0.622 175.221 174.600 -0.001 0.000 1.083 115 S CA -0.342 57.857 58.200 -0.002 0.000 0.978 115 S CB 0.870 64.069 63.200 -0.002 0.000 1.073 115 S HN 0.218 8.527 8.310 -0.002 0.000 0.491 116 G N 0.000 108.799 108.800 -0.001 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 116 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 116 G HN 0.000 8.289 8.290 -0.001 0.000 0.925