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 2d8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEIE ICPKVTQSIH IEKSDTAADT YGFSLSSVEE DGIRRLYVNS DATA SEQUENCE VKETGLASKK GLKAGDEILE INNRAADALN SSMLKDFLSQ PSLGLLVRTY DATA SEQUENCE PELEEGVESG PSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.141 115.842 115.700 0.001 0.000 2.651 2 S HA 0.275 4.745 4.470 0.001 0.000 0.279 2 S C -1.037 173.565 174.600 0.004 0.000 1.148 2 S CA -0.216 57.985 58.200 0.002 0.000 0.837 2 S CB 1.179 64.379 63.200 0.001 0.000 1.138 2 S HN -0.008 8.303 8.310 0.002 0.000 0.478 3 S N 0.012 115.715 115.700 0.004 0.000 3.425 3 S HA -0.207 4.265 4.470 0.004 0.000 0.377 3 S C -1.108 173.496 174.600 0.006 0.000 0.989 3 S CA 0.365 58.568 58.200 0.005 0.000 1.183 3 S CB -0.204 62.999 63.200 0.005 0.000 0.908 3 S HN -0.044 8.268 8.310 0.003 0.000 0.472 4 G N -0.265 108.539 108.800 0.006 0.000 2.494 4 G HA2 -0.057 3.908 3.960 0.008 0.000 0.308 4 G HA3 -0.057 3.909 3.960 0.009 0.000 0.308 4 G C -1.506 173.398 174.900 0.007 0.000 1.263 4 G CA -0.379 44.725 45.100 0.008 0.000 0.840 4 G HN -0.433 7.849 8.290 0.005 0.011 0.479 5 S N 0.446 116.151 115.700 0.009 0.000 2.585 5 S HA 0.182 4.657 4.470 0.008 0.000 0.273 5 S C 0.923 175.528 174.600 0.008 0.000 1.339 5 S CA -0.510 57.696 58.200 0.009 0.000 1.028 5 S CB 0.664 63.872 63.200 0.012 0.000 0.906 5 S HN 0.074 8.390 8.310 0.011 0.000 0.528 6 S N 3.921 119.625 115.700 0.006 0.000 3.513 6 S HA 0.058 4.528 4.470 0.001 0.000 0.209 6 S C 0.317 174.919 174.600 0.004 0.000 1.446 6 S CA -0.917 57.285 58.200 0.003 0.000 1.150 6 S CB -1.166 62.035 63.200 0.002 0.000 1.266 6 S HN 0.259 8.573 8.310 0.007 0.000 0.502 7 G N 1.769 110.572 108.800 0.006 0.000 2.629 7 G HA2 -0.437 3.532 3.960 0.015 0.000 0.335 7 G HA3 -0.437 3.522 3.960 -0.001 0.000 0.335 7 G C -1.044 173.863 174.900 0.013 0.000 1.347 7 G CA 0.302 45.407 45.100 0.008 0.000 0.979 7 G HN -0.581 7.633 8.290 0.007 0.080 0.534 8 E N 2.504 122.710 120.200 0.011 0.000 2.115 8 E HA 0.046 4.411 4.350 0.025 0.000 0.282 8 E C -0.924 175.682 176.600 0.010 0.000 0.987 8 E CA -0.563 55.848 56.400 0.020 0.000 0.797 8 E CB 0.422 30.144 29.700 0.037 0.000 1.086 8 E HN 0.124 8.483 8.360 -0.000 0.000 0.397 9 I N 5.804 126.380 120.570 0.011 0.000 2.311 9 I HA -0.038 4.133 4.170 0.002 0.000 0.297 9 I C -0.314 175.808 176.117 0.009 0.000 1.131 9 I CA 0.631 61.935 61.300 0.007 0.000 1.289 9 I CB -0.263 37.740 38.000 0.006 0.000 1.446 9 I HN 0.408 8.627 8.210 0.014 0.000 0.524 10 E N 6.445 126.649 120.200 0.006 0.000 2.392 10 E HA 0.167 4.522 4.350 0.009 0.000 0.279 10 E C -0.816 175.786 176.600 0.004 0.000 0.964 10 E CA -1.158 55.247 56.400 0.009 0.000 0.777 10 E CB 2.797 32.508 29.700 0.017 0.000 1.249 10 E HN -0.293 8.068 8.360 0.002 0.000 0.449 11 I N 0.192 120.765 120.570 0.005 0.000 2.423 11 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 11 I C 0.140 176.257 176.117 0.000 0.000 1.151 11 I CA 1.605 62.906 61.300 0.002 0.000 1.421 11 I CB 0.128 38.130 38.000 0.003 0.000 1.079 11 I HN -0.007 8.207 8.210 0.007 0.000 0.431 12 C N 0.102 119.404 119.300 0.003 0.000 2.816 12 C HA 0.342 4.799 4.460 -0.004 0.000 0.255 12 C C -2.099 172.890 174.990 -0.002 0.000 1.141 12 C CA -3.175 55.844 59.018 0.001 0.000 1.554 12 C CB -1.408 26.337 27.740 0.009 0.000 1.778 12 C HN -0.410 7.791 8.230 0.008 0.033 0.429 13 P HA 0.046 4.447 4.420 -0.031 0.000 0.282 13 P C -0.464 176.788 177.300 -0.080 0.000 1.286 13 P CA -0.702 62.373 63.100 -0.042 0.000 0.777 13 P CB 0.687 32.359 31.700 -0.046 0.000 1.184 14 K N -1.024 119.278 120.400 -0.163 0.000 2.234 14 K HA -0.138 4.016 4.320 -0.277 0.000 0.251 14 K C 0.034 176.535 176.600 -0.165 0.000 1.011 14 K CA 0.743 56.865 56.287 -0.275 0.000 0.889 14 K CB 0.663 32.862 32.500 -0.501 0.000 1.011 14 K HN 0.026 8.179 8.250 -0.162 0.000 0.505 15 V N -3.262 116.560 119.914 -0.153 0.000 2.789 15 V HA 0.443 4.514 4.120 -0.081 0.000 0.311 15 V C -1.078 174.967 176.094 -0.083 0.000 1.073 15 V CA -2.116 60.131 62.300 -0.089 0.000 0.921 15 V CB 3.445 35.238 31.823 -0.050 0.000 1.009 15 V HN 0.905 8.870 8.190 -0.196 0.108 0.426 16 T N 0.623 115.138 114.554 -0.066 0.000 2.899 16 T HA 0.191 4.608 4.350 -0.063 -0.105 0.284 16 T C -0.401 174.275 174.700 -0.040 0.000 1.004 16 T CA -0.903 61.163 62.100 -0.057 0.000 1.043 16 T CB 1.092 69.927 68.868 -0.055 0.000 1.013 16 T HN 0.095 8.299 8.240 -0.060 0.000 0.518 17 Q N 1.634 121.412 119.800 -0.037 0.000 2.289 17 Q HA 0.376 4.702 4.340 -0.024 0.000 0.270 17 Q C -1.481 174.501 176.000 -0.031 0.000 1.038 17 Q CA -1.150 54.637 55.803 -0.028 0.000 0.812 17 Q CB 3.662 32.387 28.738 -0.021 0.000 1.300 17 Q HN 0.372 8.616 8.270 -0.042 0.000 0.427 18 S N 3.841 119.528 115.700 -0.022 0.000 2.411 18 S HA 0.304 4.881 4.470 -0.033 -0.127 0.294 18 S C 0.080 174.680 174.600 0.001 0.000 1.115 18 S CA -0.775 57.414 58.200 -0.018 0.000 1.071 18 S CB 0.356 63.548 63.200 -0.013 0.000 0.967 18 S HN 0.228 8.529 8.310 -0.016 0.000 0.488 19 I N 7.450 128.005 120.570 -0.024 0.000 2.371 19 I HA 0.204 4.367 4.170 -0.013 0.000 0.282 19 I C -1.658 174.435 176.117 -0.039 0.000 1.031 19 I CA -0.456 60.819 61.300 -0.042 0.000 1.180 19 I CB 0.716 38.657 38.000 -0.098 0.000 1.336 19 I HN -0.183 7.999 8.210 -0.047 0.000 0.467 20 H N 6.740 125.762 119.070 -0.080 0.000 2.517 20 H HA 0.686 5.355 4.556 -0.095 -0.170 0.317 20 H C -1.087 174.205 175.328 -0.060 0.000 1.080 20 H CA -2.015 53.989 56.048 -0.072 0.000 1.301 20 H CB 0.874 30.610 29.762 -0.042 0.000 1.425 20 H HN 0.258 8.627 8.280 0.148 0.000 0.471 21 I N 4.108 124.558 120.570 -0.200 0.000 2.412 21 I HA 0.242 4.232 4.170 -0.300 0.000 0.296 21 I C -0.894 175.233 176.117 0.015 0.000 0.987 21 I CA -0.540 60.652 61.300 -0.180 0.000 1.180 21 I CB 1.827 39.734 38.000 -0.155 0.000 1.340 21 I HN 0.590 8.743 8.210 -0.096 0.000 0.455 22 E N 5.834 126.044 120.200 0.017 0.000 2.256 22 E HA 0.603 5.213 4.350 0.168 -0.159 0.268 22 E C -0.814 175.835 176.600 0.081 0.000 0.877 22 E CA -1.383 55.080 56.400 0.104 0.000 0.757 22 E CB 3.823 33.589 29.700 0.110 0.000 1.183 22 E HN 0.346 8.664 8.360 -0.069 0.000 0.418 23 K N 4.407 124.849 120.400 0.071 0.000 2.168 23 K HA 0.327 4.646 4.320 -0.002 0.000 0.239 23 K C -0.100 176.496 176.600 -0.006 0.000 0.999 23 K CA -0.898 55.384 56.287 -0.008 0.000 0.900 23 K CB 1.025 33.446 32.500 -0.132 0.000 1.111 23 K HN 0.306 8.616 8.250 0.100 0.000 0.452 24 S N -0.624 115.063 115.700 -0.022 0.000 2.441 24 S HA -0.029 4.442 4.470 0.001 0.000 0.224 24 S C -0.593 173.996 174.600 -0.019 0.000 1.043 24 S CA 0.989 59.182 58.200 -0.012 0.000 0.948 24 S CB 0.383 63.577 63.200 -0.011 0.000 0.810 24 S HN 0.336 8.625 8.310 -0.035 0.000 0.504 25 D N -1.147 119.230 120.400 -0.039 0.000 2.966 25 D HA 0.199 4.822 4.640 -0.028 0.000 0.222 25 D C -0.537 175.723 176.300 -0.067 0.000 1.292 25 D CA 0.039 54.015 54.000 -0.039 0.000 0.907 25 D CB 3.184 43.968 40.800 -0.028 0.000 1.621 25 D HN -0.720 7.681 8.370 -0.053 -0.063 0.557 26 T N -0.694 113.822 114.554 -0.063 0.000 3.067 26 T HA -0.018 4.410 4.350 -0.139 -0.161 0.261 26 T C 1.209 175.875 174.700 -0.056 0.000 1.110 26 T CA 0.780 62.830 62.100 -0.083 0.000 1.113 26 T CB 0.104 68.938 68.868 -0.056 0.000 0.917 26 T HN 0.193 8.409 8.240 -0.041 0.000 0.499 27 A N 0.561 123.358 122.820 -0.037 0.000 1.972 27 A HA -0.075 4.232 4.320 -0.021 0.000 0.219 27 A C -0.211 177.356 177.584 -0.028 0.000 1.169 27 A CA 1.721 53.742 52.037 -0.026 0.000 0.635 27 A CB -0.406 18.583 19.000 -0.018 0.000 0.810 27 A HN 0.102 8.186 8.150 -0.034 0.045 0.446 28 A N -4.128 118.670 122.820 -0.036 0.000 1.865 28 A HA -0.046 4.258 4.320 -0.026 0.000 0.204 28 A C -0.913 176.643 177.584 -0.047 0.000 1.791 28 A CA 0.064 52.081 52.037 -0.032 0.000 1.067 28 A CB 1.157 20.143 19.000 -0.023 0.000 1.069 28 A HN -0.511 7.591 8.150 -0.043 0.023 0.556 29 D N 2.186 122.551 120.400 -0.059 0.000 2.357 29 D HA -0.015 4.591 4.640 -0.057 0.000 0.265 29 D C -0.991 175.218 176.300 -0.151 0.000 1.334 29 D CA 0.697 54.649 54.000 -0.080 0.000 0.984 29 D CB -1.041 39.715 40.800 -0.073 0.000 1.077 29 D HN -0.301 8.037 8.370 -0.053 0.000 0.514 30 T N -0.682 113.794 114.554 -0.131 0.000 2.856 30 T HA 0.262 4.384 4.350 -0.381 0.000 0.283 30 T C 0.010 174.647 174.700 -0.106 0.000 1.008 30 T CA -1.671 60.311 62.100 -0.196 0.000 0.997 30 T CB 2.187 71.006 68.868 -0.083 0.000 0.992 30 T HN -0.524 7.672 8.240 -0.073 0.000 0.454 31 Y N 3.292 123.654 120.300 0.103 0.000 2.844 31 Y HA -0.212 4.421 4.550 0.137 0.000 0.350 31 Y C 0.864 176.854 175.900 0.150 0.000 1.277 31 Y CA 1.392 59.593 58.100 0.168 0.000 1.478 31 Y CB 0.146 38.796 38.460 0.317 0.000 1.346 31 Y HN 0.089 7.911 8.280 -0.764 0.000 0.660 32 G N -1.314 107.709 108.800 0.372 0.000 3.979 32 G HA2 -0.003 4.056 3.960 0.165 0.000 0.287 32 G HA3 -0.003 4.061 3.960 0.173 0.000 0.287 32 G C -2.022 173.031 174.900 0.255 0.000 1.011 32 G CA -0.209 45.028 45.100 0.228 0.000 0.818 32 G HN 0.070 8.635 8.290 0.458 0.000 0.470 33 F N -0.186 119.815 119.950 0.083 0.000 2.458 33 F HA 0.538 5.257 4.527 0.037 -0.170 0.336 33 F C -1.850 173.972 175.800 0.036 0.000 1.114 33 F CA -3.231 54.793 58.000 0.041 0.000 0.987 33 F CB 2.657 41.662 39.000 0.009 0.000 1.130 33 F HN -0.708 7.986 8.300 0.656 0.000 0.458 34 S N 2.681 118.233 115.700 -0.246 0.000 2.608 34 S HA 0.208 4.401 4.470 -0.462 0.000 0.291 34 S C -1.409 173.019 174.600 -0.287 0.000 1.146 34 S CA -1.124 56.882 58.200 -0.323 0.000 1.043 34 S CB 2.044 65.173 63.200 -0.118 0.000 1.037 34 S HN 0.094 8.394 8.310 -0.017 0.000 0.520 35 L N 2.327 123.394 121.223 -0.260 0.000 2.325 35 L HA 0.208 4.527 4.340 -0.036 0.000 0.281 35 L C -0.567 176.286 176.870 -0.030 0.000 1.004 35 L CA -0.874 53.898 54.840 -0.113 0.000 0.823 35 L CB 2.018 43.999 42.059 -0.129 0.000 1.236 35 L HN 0.337 8.406 8.230 -0.269 0.000 0.415 36 S N 3.063 118.786 115.700 0.039 0.000 2.638 36 S HA 0.338 4.827 4.470 0.031 0.000 0.298 36 S C -1.207 173.458 174.600 0.108 0.000 1.111 36 S CA -1.661 56.576 58.200 0.063 0.000 1.027 36 S CB 1.423 64.666 63.200 0.073 0.000 1.064 36 S HN 0.903 9.150 8.310 0.073 0.106 0.525 37 S N 3.581 119.335 115.700 0.090 0.000 2.454 37 S HA 0.690 5.413 4.470 0.140 -0.169 0.306 37 S C -0.923 173.748 174.600 0.119 0.000 1.100 37 S CA -1.288 56.978 58.200 0.109 0.000 1.087 37 S CB 1.981 65.219 63.200 0.063 0.000 1.019 37 S HN 0.192 8.539 8.310 0.062 0.000 0.480 38 V N 4.064 124.086 119.914 0.180 0.000 2.407 38 V HA 0.257 4.413 4.120 0.060 0.000 0.291 38 V C -1.480 174.681 176.094 0.111 0.000 1.018 38 V CA -1.540 60.831 62.300 0.118 0.000 0.842 38 V CB 2.147 34.003 31.823 0.055 0.000 0.996 38 V HN 1.011 9.241 8.190 0.249 0.110 0.426 39 E N 8.306 128.543 120.200 0.061 0.000 2.174 39 E HA 0.119 4.644 4.350 0.063 -0.136 0.282 39 E C -1.020 175.602 176.600 0.037 0.000 0.992 39 E CA -0.869 55.561 56.400 0.051 0.000 0.803 39 E CB 1.011 30.732 29.700 0.035 0.000 1.090 39 E HN 0.502 8.888 8.360 0.044 0.000 0.396 40 E N 6.614 126.839 120.200 0.042 0.000 2.294 40 E HA 0.242 4.604 4.350 0.020 0.000 0.272 40 E C -1.078 175.539 176.600 0.028 0.000 0.896 40 E CA -0.481 55.937 56.400 0.030 0.000 0.802 40 E CB 2.449 32.168 29.700 0.031 0.000 1.267 40 E HN -0.008 8.383 8.360 0.051 0.000 0.406 41 D N 4.113 124.525 120.400 0.020 0.000 2.945 41 D HA -0.350 4.298 4.640 0.014 0.000 0.225 41 D C 0.141 176.452 176.300 0.019 0.000 1.158 41 D CA 0.862 54.872 54.000 0.018 0.000 0.805 41 D CB -1.196 39.614 40.800 0.018 0.000 1.098 41 D HN 0.858 9.238 8.370 0.016 0.000 0.426 42 G N -5.664 103.148 108.800 0.020 0.000 2.225 42 G HA2 -0.476 3.496 3.960 0.019 0.000 0.254 42 G HA3 -0.476 3.494 3.960 0.017 0.000 0.254 42 G C -0.276 174.638 174.900 0.024 0.000 0.988 42 G CA 0.243 45.355 45.100 0.020 0.000 0.625 42 G HN 0.283 8.558 8.290 0.021 0.027 0.527 43 I N 2.625 123.213 120.570 0.030 0.000 2.308 43 I HA -0.081 4.105 4.170 0.028 0.000 0.293 43 I C -0.946 175.200 176.117 0.049 0.000 1.078 43 I CA -0.545 60.776 61.300 0.035 0.000 1.292 43 I CB -0.473 37.549 38.000 0.037 0.000 1.423 43 I HN -0.304 7.717 8.210 0.030 0.207 0.493 44 R N 9.205 129.731 120.500 0.043 0.000 2.267 44 R HA -0.015 4.502 4.340 0.069 -0.136 0.319 44 R C -1.212 175.121 176.300 0.054 0.000 1.067 44 R CA 0.090 56.223 56.100 0.054 0.000 0.936 44 R CB 0.450 30.774 30.300 0.040 0.000 1.006 44 R HN 0.149 8.438 8.270 0.032 0.000 0.452 45 R N 3.363 123.925 120.500 0.102 0.000 2.892 45 R HA 0.284 4.602 4.340 -0.037 0.000 0.265 45 R C -1.777 174.534 176.300 0.018 0.000 1.025 45 R CA -2.186 53.941 56.100 0.044 0.000 0.982 45 R CB 3.547 33.927 30.300 0.132 0.000 1.185 45 R HN 0.511 8.763 8.270 0.151 0.109 0.484 46 L N -0.282 120.789 121.223 -0.254 0.000 2.334 46 L HA 0.896 5.439 4.340 0.035 -0.182 0.276 46 L C -1.121 175.453 176.870 -0.493 0.000 1.014 46 L CA -1.318 53.414 54.840 -0.181 0.000 0.815 46 L CB 2.411 44.401 42.059 -0.114 0.000 1.268 46 L HN 0.308 8.319 8.230 -0.365 0.000 0.428 47 Y N 0.299 120.614 120.300 0.025 0.000 2.479 47 Y HA 0.246 4.937 4.550 0.039 -0.116 0.338 47 Y C -0.556 175.371 175.900 0.044 0.000 1.055 47 Y CA -1.439 56.681 58.100 0.034 0.000 1.023 47 Y CB 3.751 42.227 38.460 0.026 0.000 1.287 47 Y HN 1.021 9.314 8.280 0.196 0.105 0.447 48 V N 3.838 123.871 119.914 0.197 0.000 2.599 48 V HA -0.219 4.160 4.120 0.170 -0.158 0.300 48 V C -0.226 175.953 176.094 0.141 0.000 1.034 48 V CA 2.144 64.552 62.300 0.180 0.000 1.115 48 V CB 0.099 32.046 31.823 0.205 0.000 0.934 48 V HN 0.203 8.502 8.190 0.182 0.000 0.485 49 N N 6.767 125.525 118.700 0.097 0.000 2.436 49 N HA -0.019 4.762 4.740 0.067 0.000 0.178 49 N C -0.722 174.827 175.510 0.065 0.000 1.026 49 N CA 1.297 54.386 53.050 0.065 0.000 0.880 49 N CB 1.580 40.086 38.487 0.031 0.000 1.061 49 N HN 0.377 8.697 8.380 0.079 0.108 0.434 50 S N -2.822 112.926 115.700 0.080 0.000 2.607 50 S HA 0.270 4.785 4.470 0.076 0.000 0.273 50 S C -2.399 172.288 174.600 0.144 0.000 1.148 50 S CA -0.462 57.790 58.200 0.086 0.000 0.833 50 S CB 1.822 65.057 63.200 0.058 0.000 1.130 50 S HN -0.664 7.695 8.310 0.083 0.000 0.470 51 V N 1.732 121.720 119.914 0.124 0.000 2.655 51 V HA 0.146 4.405 4.120 0.231 0.000 0.301 51 V C -1.778 174.376 176.094 0.101 0.000 1.082 51 V CA -1.315 61.072 62.300 0.146 0.000 0.899 51 V CB 2.595 34.478 31.823 0.101 0.000 1.014 51 V HN 0.357 8.601 8.190 0.090 0.000 0.429 52 K N 6.063 126.533 120.400 0.116 0.000 2.447 52 K HA -0.040 4.321 4.320 0.069 0.000 0.281 52 K C 0.095 176.728 176.600 0.056 0.000 1.031 52 K CA 0.296 56.632 56.287 0.082 0.000 1.019 52 K CB 0.340 32.897 32.500 0.095 0.000 0.918 52 K HN 0.112 8.373 8.250 0.165 0.089 0.476 53 E N 4.991 125.215 120.200 0.040 0.000 2.007 53 E HA -0.340 4.024 4.350 0.024 0.000 0.194 53 E C 1.141 177.755 176.600 0.023 0.000 0.999 53 E CA 2.688 59.103 56.400 0.027 0.000 0.811 53 E CB -0.178 29.535 29.700 0.021 0.000 0.762 53 E HN 0.611 8.995 8.360 0.040 0.000 0.450 54 T N -2.306 112.262 114.554 0.023 0.000 4.029 54 T HA -0.010 4.348 4.350 0.014 0.000 0.226 54 T C -0.419 174.296 174.700 0.025 0.000 0.838 54 T CA -0.568 61.543 62.100 0.019 0.000 0.907 54 T CB -1.705 67.172 68.868 0.016 0.000 1.296 54 T HN -0.163 8.092 8.240 0.025 0.000 0.711 55 G N 0.496 109.313 108.800 0.029 0.000 3.247 55 G HA2 0.266 4.249 3.960 0.039 0.000 0.226 55 G HA3 0.266 4.264 3.960 0.064 0.000 0.226 55 G C -1.407 173.508 174.900 0.024 0.000 1.220 55 G CA -0.780 44.344 45.100 0.041 0.000 0.875 55 G HN -0.400 7.804 8.290 0.024 0.100 0.606 56 L N -1.191 120.052 121.223 0.034 0.000 2.349 56 L HA 0.215 4.545 4.340 -0.018 0.000 0.200 56 L C 2.266 179.099 176.870 -0.062 0.000 1.064 56 L CA 1.463 56.300 54.840 -0.005 0.000 0.821 56 L CB 0.390 42.464 42.059 0.026 0.000 1.027 56 L HN 0.114 8.389 8.230 0.075 0.000 0.476 57 A N -0.242 122.524 122.820 -0.091 0.000 1.884 57 A HA -0.384 3.764 4.320 -0.285 0.000 0.219 57 A C 2.246 179.753 177.584 -0.128 0.000 1.197 57 A CA 3.444 55.354 52.037 -0.212 0.000 0.637 57 A CB -1.109 17.685 19.000 -0.343 0.000 0.827 57 A HN -0.073 8.061 8.150 -0.026 0.000 0.450 58 S N -2.359 113.306 115.700 -0.059 0.000 2.363 58 S HA -0.331 4.328 4.470 -0.033 -0.209 0.218 58 S C 2.474 177.051 174.600 -0.038 0.000 1.035 58 S CA 3.245 61.426 58.200 -0.032 0.000 1.043 58 S CB -0.104 63.095 63.200 -0.002 0.000 0.986 58 S HN 0.126 8.417 8.310 -0.032 0.000 0.423 59 K N 0.417 120.799 120.400 -0.030 0.000 2.127 59 K HA -0.310 3.997 4.320 -0.022 0.000 0.208 59 K C 1.602 178.175 176.600 -0.045 0.000 1.047 59 K CA 2.326 58.595 56.287 -0.030 0.000 0.927 59 K CB -0.573 31.912 32.500 -0.025 0.000 0.716 59 K HN -0.053 8.184 8.250 -0.022 0.000 0.450 60 K N -1.126 119.232 120.400 -0.069 0.000 1.963 60 K HA -0.175 4.096 4.320 -0.082 0.000 0.216 60 K C 1.312 177.869 176.600 -0.071 0.000 1.045 60 K CA 1.624 57.858 56.287 -0.089 0.000 0.954 60 K CB 0.688 33.105 32.500 -0.137 0.000 0.732 60 K HN 0.057 8.141 8.250 -0.075 0.120 0.442 61 G N -4.008 104.745 108.800 -0.079 0.000 4.820 61 G HA2 0.007 3.944 3.960 -0.039 0.000 0.223 61 G HA3 0.007 3.936 3.960 -0.051 0.000 0.223 61 G C -1.530 173.334 174.900 -0.061 0.000 1.029 61 G CA 0.045 45.111 45.100 -0.056 0.000 1.144 61 G HN -0.132 8.098 8.290 -0.101 0.000 0.618 62 L N 0.007 121.182 121.223 -0.079 0.000 2.330 62 L HA 0.303 4.609 4.340 -0.057 0.000 0.271 62 L C -1.842 175.013 176.870 -0.025 0.000 1.013 62 L CA -0.985 53.810 54.840 -0.074 0.000 0.816 62 L CB 3.313 45.274 42.059 -0.162 0.000 1.287 62 L HN -0.235 7.944 8.230 -0.086 0.000 0.435 63 K N 0.471 120.877 120.400 0.009 0.000 2.551 63 K HA 0.125 4.463 4.320 0.031 0.000 0.269 63 K C -1.953 174.683 176.600 0.061 0.000 0.949 63 K CA -1.468 54.838 56.287 0.032 0.000 0.849 63 K CB 3.791 36.305 32.500 0.024 0.000 1.411 63 K HN -0.698 7.706 8.250 0.014 -0.146 0.432 64 A N 2.147 125.005 122.820 0.063 0.000 2.535 64 A HA -0.182 4.196 4.320 0.096 0.000 0.290 64 A C -0.066 177.559 177.584 0.069 0.000 1.270 64 A CA 1.430 53.511 52.037 0.074 0.000 0.937 64 A CB -1.206 17.829 19.000 0.058 0.000 1.096 64 A HN 0.446 8.627 8.150 0.053 0.000 0.534 65 G N 3.100 111.957 108.800 0.095 0.000 2.165 65 G HA2 -0.231 3.795 3.960 0.109 0.000 0.144 65 G HA3 -0.231 3.771 3.960 0.070 0.000 0.144 65 G C -1.129 173.856 174.900 0.142 0.000 1.049 65 G CA -0.282 44.880 45.100 0.102 0.000 0.741 65 G HN -0.149 8.211 8.290 0.116 0.000 0.493 66 D N 0.154 120.642 120.400 0.148 0.000 2.478 66 D HA 0.070 4.783 4.640 0.121 0.000 0.269 66 D C -1.876 174.524 176.300 0.167 0.000 1.232 66 D CA -0.375 53.702 54.000 0.129 0.000 1.059 66 D CB 1.939 42.779 40.800 0.067 0.000 1.104 66 D HN -0.798 7.656 8.370 0.140 0.000 0.566 67 E N 0.116 120.344 120.200 0.046 0.000 2.220 67 E HA 0.362 4.593 4.350 -0.405 -0.124 0.256 67 E C -1.238 175.241 176.600 -0.203 0.000 0.881 67 E CA -1.249 55.058 56.400 -0.154 0.000 0.766 67 E CB 1.514 31.192 29.700 -0.037 0.000 1.187 67 E HN 0.222 8.604 8.360 0.037 0.000 0.419 68 I N 6.636 127.028 120.570 -0.297 0.000 2.337 68 I HA -0.066 4.023 4.170 -0.135 0.000 0.291 68 I C -0.483 175.514 176.117 -0.201 0.000 1.046 68 I CA -1.239 59.945 61.300 -0.193 0.000 1.324 68 I CB -1.239 36.677 38.000 -0.140 0.000 1.409 68 I HN 0.508 8.338 8.210 -0.459 0.104 0.494 69 L N 6.832 127.970 121.223 -0.141 0.000 2.189 69 L HA 0.032 4.297 4.340 -0.125 0.000 0.199 69 L C 0.406 177.219 176.870 -0.095 0.000 1.074 69 L CA 2.330 57.101 54.840 -0.114 0.000 0.783 69 L CB 0.641 42.646 42.059 -0.089 0.000 0.955 69 L HN -0.073 8.084 8.230 -0.122 0.000 0.460 70 E N -5.004 115.138 120.200 -0.097 0.000 2.393 70 E HA 0.625 5.057 4.350 -0.085 -0.133 0.273 70 E C -1.987 174.530 176.600 -0.139 0.000 0.918 70 E CA -1.305 55.037 56.400 -0.096 0.000 0.773 70 E CB 4.451 34.107 29.700 -0.074 0.000 1.275 70 E HN -0.874 7.426 8.360 -0.100 0.000 0.451 71 I N -0.099 120.360 120.570 -0.185 0.000 2.503 71 I HA 0.411 4.578 4.170 -0.292 -0.173 0.282 71 I C -0.980 174.887 176.117 -0.417 0.000 1.059 71 I CA -0.902 60.191 61.300 -0.346 0.000 1.081 71 I CB 1.651 39.354 38.000 -0.494 0.000 1.210 71 I HN 0.220 8.344 8.210 -0.143 0.000 0.450 72 N N 6.482 125.008 118.700 -0.290 0.000 2.754 72 N HA -0.320 4.363 4.740 -0.094 0.000 0.248 72 N C -0.580 174.908 175.510 -0.038 0.000 1.093 72 N CA 1.510 54.470 53.050 -0.151 0.000 0.699 72 N CB -0.700 37.697 38.487 -0.149 0.000 1.016 72 N HN 0.717 8.955 8.380 -0.237 0.000 0.552 73 N N -4.707 113.963 118.700 -0.051 0.000 2.815 73 N HA -0.455 4.270 4.740 -0.025 0.000 0.248 73 N C -2.059 173.458 175.510 0.012 0.000 1.110 73 N CA 1.764 54.806 53.050 -0.013 0.000 0.699 73 N CB -0.312 38.180 38.487 0.008 0.000 1.040 73 N HN 0.322 8.639 8.380 -0.084 0.013 0.555 74 R N -3.119 117.379 120.500 -0.004 0.000 2.686 74 R HA 0.269 4.639 4.340 0.050 0.000 0.283 74 R C -1.355 174.948 176.300 0.006 0.000 0.978 74 R CA -1.878 54.245 56.100 0.039 0.000 0.897 74 R CB 3.611 33.994 30.300 0.138 0.000 1.192 74 R HN -0.372 7.779 8.270 -0.056 0.086 0.457 75 A N 3.124 125.955 122.820 0.019 0.000 2.396 75 A HA 0.174 4.484 4.320 -0.015 0.000 0.279 75 A C 0.171 177.761 177.584 0.010 0.000 1.165 75 A CA -0.203 51.836 52.037 0.003 0.000 0.824 75 A CB 0.440 19.444 19.000 0.007 0.000 1.100 75 A HN 0.656 8.826 8.150 0.032 0.000 0.516 76 A N 4.746 127.557 122.820 -0.014 0.000 1.896 76 A HA -0.448 3.873 4.320 0.001 0.000 0.220 76 A C 1.909 179.499 177.584 0.011 0.000 1.206 76 A CA 3.257 55.287 52.037 -0.011 0.000 0.647 76 A CB -0.634 18.337 19.000 -0.049 0.000 0.828 76 A HN 0.418 8.548 8.150 -0.034 0.000 0.455 77 D N -2.989 117.414 120.400 0.006 0.000 2.158 77 D HA -0.303 4.348 4.640 0.019 0.000 0.197 77 D C 0.460 176.774 176.300 0.023 0.000 0.995 77 D CA 2.179 56.188 54.000 0.016 0.000 0.846 77 D CB -1.478 39.330 40.800 0.013 0.000 0.941 77 D HN 0.372 8.739 8.370 -0.005 0.000 0.456 78 A N -0.777 122.059 122.820 0.026 0.000 1.969 78 A HA -0.105 4.230 4.320 0.026 0.000 0.218 78 A C 0.662 178.272 177.584 0.044 0.000 1.169 78 A CA 1.250 53.306 52.037 0.032 0.000 0.635 78 A CB 0.432 19.453 19.000 0.034 0.000 0.810 78 A HN -0.383 7.664 8.150 0.022 0.116 0.445 79 L N -1.566 119.693 121.223 0.060 0.000 2.349 79 L HA -0.074 4.313 4.340 0.079 0.000 0.275 79 L C -1.221 175.684 176.870 0.058 0.000 1.115 79 L CA -0.343 54.546 54.840 0.083 0.000 0.820 79 L CB 0.436 42.581 42.059 0.144 0.000 1.135 79 L HN -0.571 7.558 8.230 0.055 0.134 0.445 80 N N 0.713 119.441 118.700 0.047 0.000 2.531 80 N HA 0.129 4.889 4.740 0.033 0.000 0.290 80 N C 0.367 175.896 175.510 0.031 0.000 1.257 80 N CA -1.444 51.625 53.050 0.033 0.000 0.863 80 N CB 1.958 40.457 38.487 0.020 0.000 1.320 80 N HN -0.341 8.067 8.380 0.046 0.000 0.538 81 S N 0.055 115.768 115.700 0.022 0.000 2.389 81 S HA -0.492 3.989 4.470 0.018 0.000 0.231 81 S C 1.877 176.484 174.600 0.012 0.000 1.052 81 S CA 3.929 62.138 58.200 0.016 0.000 1.053 81 S CB -0.120 63.086 63.200 0.009 0.000 0.886 81 S HN 0.492 8.813 8.310 0.019 0.000 0.456 82 S N 0.926 116.629 115.700 0.005 0.000 2.354 82 S HA -0.341 4.124 4.470 -0.009 0.000 0.219 82 S C 1.780 176.369 174.600 -0.018 0.000 1.035 82 S CA 3.569 61.764 58.200 -0.008 0.000 1.037 82 S CB -0.239 62.953 63.200 -0.013 0.000 0.956 82 S HN -0.078 8.282 8.310 0.006 -0.046 0.428 83 M N 1.613 121.203 119.600 -0.017 0.000 2.065 83 M HA -0.470 3.930 4.480 -0.134 0.000 0.259 83 M C 1.948 178.254 176.300 0.010 0.000 1.069 83 M CA 4.032 59.300 55.300 -0.053 0.000 1.110 83 M CB 0.112 32.708 32.600 -0.007 0.000 1.328 83 M HN -0.552 8.044 8.290 -0.004 -0.309 0.405 84 L N -1.593 119.692 121.223 0.104 0.000 2.034 84 L HA -0.581 3.934 4.340 0.293 0.000 0.217 84 L C 1.877 178.815 176.870 0.114 0.000 1.077 84 L CA 3.335 58.268 54.840 0.155 0.000 0.769 84 L CB -0.790 41.315 42.059 0.077 0.000 0.890 84 L HN 0.251 8.530 8.230 0.083 0.000 0.435 85 K N -1.864 118.564 120.400 0.046 0.000 2.032 85 K HA -0.489 3.854 4.320 0.037 0.000 0.209 85 K C 1.765 178.388 176.600 0.039 0.000 1.048 85 K CA 3.638 59.945 56.287 0.033 0.000 0.927 85 K CB -0.485 32.020 32.500 0.009 0.000 0.712 85 K HN -0.401 7.866 8.250 0.030 0.001 0.441 86 D N -1.252 119.136 120.400 -0.020 0.000 2.123 86 D HA -0.254 4.363 4.640 -0.037 0.000 0.196 86 D C 3.029 179.317 176.300 -0.021 0.000 0.992 86 D CA 3.140 57.094 54.000 -0.076 0.000 0.833 86 D CB -0.278 40.396 40.800 -0.210 0.000 0.954 86 D HN -0.713 7.553 8.370 -0.041 0.079 0.455 87 F N -0.250 119.728 119.950 0.045 0.000 2.234 87 F HA -0.303 4.263 4.527 0.065 0.000 0.299 87 F C 2.097 177.960 175.800 0.104 0.000 1.087 87 F CA 2.626 60.662 58.000 0.061 0.000 1.340 87 F CB -0.068 38.955 39.000 0.038 0.000 1.031 87 F HN -0.163 8.081 8.300 0.033 0.076 0.500 88 L N -5.674 115.716 121.223 0.280 0.000 2.478 88 L HA -0.206 4.322 4.340 0.314 0.000 0.223 88 L C -0.016 177.042 176.870 0.314 0.000 1.140 88 L CA 1.396 56.400 54.840 0.273 0.000 0.842 88 L CB -0.293 41.847 42.059 0.135 0.000 0.953 88 L HN -0.411 7.835 8.230 0.225 0.119 0.452 89 S N -3.292 112.534 115.700 0.209 0.000 2.552 89 S HA 0.074 4.622 4.470 0.131 0.000 0.246 89 S C -0.886 173.802 174.600 0.147 0.000 1.019 89 S CA -0.106 58.178 58.200 0.141 0.000 1.045 89 S CB 0.146 63.388 63.200 0.069 0.000 0.784 89 S HN -0.695 7.532 8.310 0.179 0.190 0.453 90 Q N -0.214 119.738 119.800 0.253 0.000 2.387 90 Q HA 0.455 4.881 4.340 0.143 0.000 0.273 90 Q C -1.780 174.374 176.000 0.257 0.000 1.089 90 Q CA -2.493 53.446 55.803 0.227 0.000 0.824 90 Q CB 1.683 30.575 28.738 0.258 0.000 1.367 90 Q HN -0.949 7.455 8.270 0.381 0.095 0.443 91 P HA -0.073 4.360 4.420 0.022 0.000 0.219 91 P C -1.146 176.291 177.300 0.229 0.000 1.150 91 P CA 1.286 64.457 63.100 0.117 0.000 0.814 91 P CB 0.631 32.374 31.700 0.072 0.000 0.787 92 S N -2.133 113.713 115.700 0.243 0.000 2.521 92 S HA 0.786 5.620 4.470 0.259 -0.208 0.295 92 S C -0.952 173.771 174.600 0.204 0.000 1.098 92 S CA -1.715 56.623 58.200 0.230 0.000 0.999 92 S CB 2.933 66.235 63.200 0.171 0.000 1.034 92 S HN -0.550 7.868 8.310 0.212 0.019 0.483 93 L N 2.215 123.509 121.223 0.119 0.000 2.422 93 L HA 0.309 4.672 4.340 0.038 0.000 0.264 93 L C -1.960 174.884 176.870 -0.043 0.000 0.984 93 L CA -0.295 54.543 54.840 -0.003 0.000 0.819 93 L CB 4.686 46.654 42.059 -0.152 0.000 1.330 93 L HN 0.678 8.978 8.230 0.117 0.000 0.410 94 G N 1.377 110.125 108.800 -0.088 0.000 2.660 94 G HA2 0.593 4.537 3.960 -0.026 0.000 0.305 94 G HA3 0.593 4.523 3.960 -0.050 0.000 0.305 94 G C -1.931 172.884 174.900 -0.142 0.000 1.329 94 G CA -0.915 44.140 45.100 -0.075 0.000 1.000 94 G HN 0.166 8.374 8.290 -0.136 0.000 0.514 95 L N 5.114 126.255 121.223 -0.137 0.000 2.352 95 L HA 0.702 5.078 4.340 -0.164 -0.135 0.269 95 L C -1.591 175.215 176.870 -0.106 0.000 1.034 95 L CA -1.202 53.551 54.840 -0.144 0.000 0.806 95 L CB 3.157 45.119 42.059 -0.161 0.000 1.244 95 L HN -0.153 8.002 8.230 -0.124 0.000 0.447 96 L N 2.511 123.673 121.223 -0.102 0.000 2.401 96 L HA 0.553 4.983 4.340 -0.070 -0.132 0.263 96 L C -2.182 174.641 176.870 -0.079 0.000 1.004 96 L CA -0.855 53.937 54.840 -0.081 0.000 0.881 96 L CB 2.108 44.122 42.059 -0.075 0.000 1.219 96 L HN -0.129 8.033 8.230 -0.112 0.000 0.441 97 V N 1.718 121.591 119.914 -0.069 0.000 2.975 97 V HA 0.784 5.011 4.120 -0.069 -0.148 0.318 97 V C -1.728 174.338 176.094 -0.048 0.000 1.077 97 V CA -4.023 58.242 62.300 -0.058 0.000 1.000 97 V CB 2.785 34.580 31.823 -0.046 0.000 1.066 97 V HN -0.326 7.825 8.190 -0.065 0.000 0.452 98 R N 0.876 121.352 120.500 -0.040 0.000 2.643 98 R HA 0.280 4.580 4.340 -0.068 0.000 0.272 98 R C -0.669 175.617 176.300 -0.023 0.000 0.995 98 R CA -0.429 55.637 56.100 -0.057 0.000 1.032 98 R CB 2.087 32.333 30.300 -0.089 0.000 1.126 98 R HN 0.299 8.551 8.270 -0.031 0.000 0.505 99 T N 0.692 115.208 114.554 -0.062 0.000 2.762 99 T HA 0.274 4.746 4.350 0.204 0.000 0.301 99 T C -2.277 172.388 174.700 -0.059 0.000 1.299 99 T CA -2.066 60.065 62.100 0.050 0.000 1.005 99 T CB 2.382 71.293 68.868 0.071 0.000 1.377 99 T HN 0.549 8.718 8.240 -0.117 0.000 0.504 100 Y N 0.610 120.909 120.300 -0.001 0.000 2.387 100 Y HA 0.375 4.925 4.550 -0.000 0.000 0.336 100 Y C -1.338 174.561 175.900 -0.002 0.000 1.067 100 Y CA -3.199 54.901 58.100 -0.000 0.000 1.114 100 Y CB -0.125 38.336 38.460 0.002 0.000 1.208 100 Y HN 0.063 8.634 8.280 0.486 0.000 0.458 101 P HA 0.235 4.686 4.420 0.052 0.000 0.272 101 P C -1.844 175.500 177.300 0.074 0.000 1.230 101 P CA -0.196 62.946 63.100 0.070 0.000 0.788 101 P CB 1.578 33.302 31.700 0.039 0.000 0.949 102 E N -0.263 119.965 120.200 0.046 0.000 2.401 102 E HA 0.131 4.502 4.350 0.036 0.000 0.280 102 E C -1.314 175.299 176.600 0.022 0.000 1.039 102 E CA -0.614 55.807 56.400 0.035 0.000 0.814 102 E CB 1.994 31.714 29.700 0.033 0.000 1.275 102 E HN 0.073 8.455 8.360 0.037 0.000 0.448 103 L N 4.593 125.826 121.223 0.017 0.000 2.650 103 L HA 0.095 4.441 4.340 0.011 0.000 0.239 103 L C -0.814 176.061 176.870 0.009 0.000 1.412 103 L CA 1.250 56.096 54.840 0.012 0.000 1.219 103 L CB -0.741 41.323 42.059 0.009 0.000 1.534 103 L HN 0.558 8.798 8.230 0.017 0.000 0.430 104 E N -0.989 119.217 120.200 0.011 0.000 2.693 104 E HA 0.107 4.461 4.350 0.007 0.000 0.214 104 E C -0.218 176.387 176.600 0.007 0.000 0.990 104 E CA -0.863 55.542 56.400 0.008 0.000 1.047 104 E CB 0.588 30.293 29.700 0.009 0.000 1.039 104 E HN 0.104 8.384 8.360 0.013 0.088 0.475 105 E N -0.144 120.060 120.200 0.007 0.000 2.313 105 E HA -0.042 4.311 4.350 0.006 0.000 0.276 105 E C 0.026 176.628 176.600 0.004 0.000 1.031 105 E CA 0.447 56.850 56.400 0.006 0.000 0.857 105 E CB 0.433 30.136 29.700 0.006 0.000 1.040 105 E HN -0.268 8.034 8.360 0.008 0.063 0.408 106 G N 2.901 111.703 108.800 0.003 0.000 4.328 106 G HA2 -0.076 3.886 3.960 0.002 0.000 0.133 106 G HA3 -0.076 3.886 3.960 0.003 0.000 0.133 106 G C -1.261 173.640 174.900 0.002 0.000 1.397 106 G CA 0.090 45.192 45.100 0.003 0.000 1.001 106 G HN 0.552 8.844 8.290 0.003 0.000 0.325 107 V N 3.500 123.415 119.914 0.002 0.000 2.604 107 V HA 0.310 4.431 4.120 0.002 0.000 0.305 107 V C -1.054 175.042 176.094 0.002 0.000 1.043 107 V CA -1.122 61.179 62.300 0.002 0.000 0.888 107 V CB 2.022 33.846 31.823 0.002 0.000 0.995 107 V HN -0.093 8.099 8.190 0.002 0.000 0.429 108 E N 5.469 125.671 120.200 0.002 0.000 2.248 108 E HA 0.184 4.536 4.350 0.002 0.000 0.272 108 E C -0.509 176.092 176.600 0.002 0.000 1.008 108 E CA -0.503 55.898 56.400 0.002 0.000 0.856 108 E CB 0.852 30.554 29.700 0.004 0.000 1.120 108 E HN -0.052 8.310 8.360 0.002 0.000 0.397 109 S N 2.021 117.722 115.700 0.001 0.000 2.537 109 S HA 0.120 4.590 4.470 0.000 0.000 0.275 109 S C -0.060 174.540 174.600 0.001 0.000 1.272 109 S CA 0.061 58.261 58.200 -0.000 0.000 1.050 109 S CB 0.574 63.773 63.200 -0.003 0.000 0.961 109 S HN 0.140 8.450 8.310 0.000 0.000 0.496 110 G N 4.900 113.701 108.800 0.001 0.000 2.369 110 G HA2 -0.007 3.955 3.960 0.002 0.000 0.293 110 G HA3 -0.007 3.957 3.960 0.006 0.000 0.293 110 G C -2.122 172.781 174.900 0.005 0.000 1.301 110 G CA -0.058 45.044 45.100 0.004 0.000 0.913 110 G HN -0.454 7.836 8.290 0.001 0.000 0.540 111 P HA -0.049 4.374 4.420 0.005 0.000 0.215 111 P C -0.396 176.908 177.300 0.006 0.000 1.157 111 P CA 0.533 63.637 63.100 0.006 0.000 0.859 111 P CB 0.584 32.289 31.700 0.009 0.000 0.786 112 S N 1.365 117.069 115.700 0.007 0.000 2.973 112 S HA -0.120 4.354 4.470 0.006 0.000 0.357 112 S C -0.700 173.903 174.600 0.005 0.000 1.159 112 S CA 1.385 59.589 58.200 0.006 0.000 1.423 112 S CB -0.307 62.897 63.200 0.007 0.000 1.115 112 S HN 0.080 8.396 8.310 0.009 0.000 0.563 113 S N 3.937 119.639 115.700 0.004 0.000 2.706 113 S HA 0.150 4.622 4.470 0.003 0.000 0.270 113 S C -0.875 173.727 174.600 0.002 0.000 1.163 113 S CA -0.130 58.071 58.200 0.003 0.000 1.042 113 S CB 1.555 64.757 63.200 0.003 0.000 1.079 113 S HN -0.295 8.017 8.310 0.004 0.000 0.474 114 G N 0.000 108.801 108.800 0.002 0.000 5.446 114 G HA2 0.000 nan 3.960 nan 0.000 0.244 114 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 114 G CA 0.000 45.101 45.100 0.002 0.000 0.502 114 G HN 0.000 8.291 8.290 0.002 0.000 0.925