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 1va9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIST EEAAPDGPPM DVTLQPVTSQ SIQVTWKAPK KELQNGVIRG DATA SEQUENCE YQIGYRENSP GSNGQYSIVE MKATGDSEVY TLDNLKKFAQ YGVVVQAFNR DATA SEQUENCE AGTGPSSSEI NATTLESGPS SG 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 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 S N 1.006 116.717 115.700 0.018 0.000 3.313 2 S HA 0.258 4.736 4.470 0.014 0.000 0.247 2 S C 0.687 175.295 174.600 0.014 0.000 1.058 2 S CA 0.215 58.424 58.200 0.016 0.000 0.794 2 S CB 0.952 64.162 63.200 0.017 0.000 0.842 2 S HN 0.063 8.385 8.310 0.021 0.000 0.526 3 S N 2.953 118.662 115.700 0.016 0.000 2.482 3 S HA 0.268 4.745 4.470 0.012 0.000 0.303 3 S C 0.381 174.990 174.600 0.015 0.000 1.091 3 S CA -0.637 57.571 58.200 0.014 0.000 1.057 3 S CB 0.623 63.831 63.200 0.014 0.000 1.031 3 S HN -0.352 7.969 8.310 0.020 0.000 0.485 4 G N 3.801 112.608 108.800 0.012 0.000 2.928 4 G HA2 0.228 4.196 3.960 0.013 0.000 0.163 4 G HA3 0.228 4.194 3.960 0.010 0.000 0.163 4 G C -1.594 173.313 174.900 0.011 0.000 1.573 4 G CA -0.737 44.370 45.100 0.012 0.000 1.084 4 G HN 0.334 8.630 8.290 0.010 0.000 0.569 5 S N -1.586 114.119 115.700 0.009 0.000 2.590 5 S HA 0.115 4.589 4.470 0.007 0.000 0.286 5 S C -1.100 173.504 174.600 0.006 0.000 1.147 5 S CA 0.369 58.574 58.200 0.007 0.000 0.963 5 S CB 1.438 64.642 63.200 0.007 0.000 1.124 5 S HN -0.100 8.215 8.310 0.008 0.000 0.458 6 S N 4.744 120.447 115.700 0.005 0.000 2.736 6 S HA 0.274 4.747 4.470 0.004 0.000 0.285 6 S C -0.581 174.021 174.600 0.004 0.000 1.163 6 S CA 0.416 58.619 58.200 0.005 0.000 1.025 6 S CB 1.000 64.203 63.200 0.004 0.000 1.030 6 S HN -0.098 8.215 8.310 0.005 0.000 0.486 7 G N 4.860 113.663 108.800 0.004 0.000 4.034 7 G HA2 0.025 3.987 3.960 0.004 0.000 0.243 7 G HA3 0.025 3.987 3.960 0.004 0.000 0.243 7 G C -1.149 173.753 174.900 0.004 0.000 3.856 7 G CA 0.631 45.733 45.100 0.004 0.000 0.558 7 G HN 0.195 8.488 8.290 0.004 0.000 0.231 8 I N -0.500 120.072 120.570 0.003 0.000 6.390 8 I HA -0.283 3.888 4.170 0.003 0.000 0.126 8 I C -1.867 174.252 176.117 0.003 0.000 1.533 8 I CA 0.717 62.019 61.300 0.003 0.000 2.474 8 I CB -0.517 37.485 38.000 0.003 0.000 2.913 8 I HN 0.089 8.301 8.210 0.003 0.000 0.284 9 S N 1.237 116.938 115.700 0.003 0.000 2.288 9 S HA 0.134 4.606 4.470 0.002 0.000 0.258 9 S C -0.663 173.939 174.600 0.003 0.000 0.919 9 S CA -0.233 57.968 58.200 0.002 0.000 1.010 9 S CB 1.124 64.325 63.200 0.002 0.000 1.231 9 S HN -0.237 8.075 8.310 0.003 0.000 0.403 10 T N 2.913 117.469 114.554 0.003 0.000 3.219 10 T HA 0.066 4.419 4.350 0.003 0.000 0.249 10 T C -0.791 173.911 174.700 0.003 0.000 1.099 10 T CA 0.651 62.753 62.100 0.003 0.000 0.988 10 T CB 0.002 68.872 68.868 0.003 0.000 0.999 10 T HN 0.046 8.287 8.240 0.002 0.000 0.550 11 E N -0.692 119.509 120.200 0.002 0.000 2.748 11 E HA 0.015 4.367 4.350 0.003 0.000 0.320 11 E C -2.126 174.474 176.600 0.000 0.000 0.996 11 E CA -0.342 56.059 56.400 0.002 0.000 0.835 11 E CB 1.396 31.098 29.700 0.002 0.000 1.265 11 E HN -0.715 7.556 8.360 0.002 0.090 0.420 12 E N 3.023 123.223 120.200 -0.000 0.000 2.359 12 E HA 0.288 4.635 4.350 -0.005 0.000 0.255 12 E C -1.416 175.181 176.600 -0.005 0.000 1.191 12 E CA -0.758 55.639 56.400 -0.004 0.000 0.952 12 E CB 1.112 30.808 29.700 -0.008 0.000 1.152 12 E HN 0.114 8.474 8.360 0.001 0.000 0.496 13 A N -1.767 121.047 122.820 -0.010 0.000 2.486 13 A HA 0.265 4.581 4.320 -0.007 0.000 0.300 13 A C -1.919 175.655 177.584 -0.017 0.000 1.048 13 A CA -0.928 51.103 52.037 -0.010 0.000 0.696 13 A CB 2.959 21.955 19.000 -0.008 0.000 1.278 13 A HN -0.246 7.896 8.150 -0.014 0.000 0.405 14 A N 1.641 124.452 122.820 -0.015 0.000 2.547 14 A HA -0.079 4.416 4.320 -0.027 -0.192 0.233 14 A C -2.040 175.527 177.584 -0.029 0.000 1.067 14 A CA -1.122 50.902 52.037 -0.022 0.000 0.763 14 A CB -0.852 18.140 19.000 -0.014 0.000 1.007 14 A HN 0.145 8.289 8.150 -0.010 0.000 0.506 15 P HA 0.017 4.418 4.420 -0.032 0.000 0.280 15 P C -1.827 175.456 177.300 -0.028 0.000 1.244 15 P CA -0.923 62.152 63.100 -0.042 0.000 0.784 15 P CB 1.065 32.722 31.700 -0.072 0.000 0.913 16 D N 0.143 120.533 120.400 -0.017 0.000 2.463 16 D HA 0.175 4.806 4.640 -0.016 0.000 0.224 16 D C -1.237 175.058 176.300 -0.008 0.000 1.174 16 D CA -0.706 53.287 54.000 -0.012 0.000 0.829 16 D CB 0.531 41.326 40.800 -0.008 0.000 0.993 16 D HN 0.071 8.434 8.370 -0.012 0.000 0.497 17 G N -1.724 107.071 108.800 -0.008 0.000 2.702 17 G HA2 0.158 4.116 3.960 -0.004 0.000 0.296 17 G HA3 0.158 4.124 3.960 0.009 0.000 0.296 17 G C -3.131 171.771 174.900 0.004 0.000 1.463 17 G CA -1.488 43.613 45.100 0.001 0.000 0.890 17 G HN -0.818 7.383 8.290 -0.014 0.081 0.534 18 P HA 0.467 4.882 4.420 -0.008 0.000 0.275 18 P C -2.402 174.924 177.300 0.044 0.000 1.266 18 P CA -2.076 61.025 63.100 0.001 0.000 0.793 18 P CB -0.396 31.291 31.700 -0.021 0.000 1.074 19 P HA 0.021 4.549 4.420 0.180 0.000 0.276 19 P C -0.833 176.527 177.300 0.099 0.000 1.252 19 P CA -0.588 62.577 63.100 0.107 0.000 0.802 19 P CB 1.300 32.982 31.700 -0.030 0.000 1.035 20 M N -1.360 118.330 119.600 0.150 0.000 2.679 20 M HA 0.079 4.613 4.480 0.090 0.000 0.287 20 M C -0.373 176.018 176.300 0.152 0.000 1.202 20 M CA -0.507 54.864 55.300 0.119 0.000 0.911 20 M CB 2.117 34.773 32.600 0.093 0.000 1.556 20 M HN -0.436 7.970 8.290 0.193 0.000 0.511 21 D N -1.341 119.123 120.400 0.106 0.000 2.792 21 D HA -0.319 4.365 4.640 0.073 0.000 0.231 21 D C -1.279 175.110 176.300 0.148 0.000 1.160 21 D CA 1.249 55.309 54.000 0.100 0.000 0.697 21 D CB -1.029 39.816 40.800 0.075 0.000 1.070 21 D HN 0.423 8.841 8.370 0.080 0.000 0.426 22 V N -1.361 118.644 119.914 0.151 0.000 2.415 22 V HA 0.045 4.506 4.120 0.274 -0.177 0.267 22 V C 0.100 176.269 176.094 0.124 0.000 1.042 22 V CA 0.755 63.156 62.300 0.169 0.000 1.000 22 V CB -0.700 31.180 31.823 0.095 0.000 1.015 22 V HN -0.008 8.232 8.190 0.118 0.021 0.478 23 T N 7.492 122.131 114.554 0.142 0.000 2.853 23 T HA 0.203 4.609 4.350 0.093 0.000 0.311 23 T C -2.269 172.499 174.700 0.113 0.000 1.307 23 T CA -1.584 60.579 62.100 0.105 0.000 1.019 23 T CB 3.233 72.148 68.868 0.079 0.000 1.264 23 T HN 0.373 8.726 8.240 0.190 0.000 0.497 24 L N 1.689 122.968 121.223 0.093 0.000 2.332 24 L HA 0.768 5.327 4.340 0.097 -0.161 0.269 24 L C -0.718 176.191 176.870 0.066 0.000 1.016 24 L CA -1.173 53.720 54.840 0.087 0.000 0.809 24 L CB 2.980 45.094 42.059 0.091 0.000 1.280 24 L HN 0.528 8.808 8.230 0.083 0.000 0.447 25 Q N -0.502 119.331 119.800 0.055 0.000 2.331 25 Q HA 0.473 4.841 4.340 0.046 0.000 0.249 25 Q C -2.804 173.215 176.000 0.032 0.000 0.913 25 Q CA -2.876 52.952 55.803 0.041 0.000 0.874 25 Q CB 4.143 32.899 28.738 0.030 0.000 1.384 25 Q HN 0.471 8.773 8.270 0.053 0.000 0.427 26 P HA 0.170 4.604 4.420 0.022 0.000 0.276 26 P C -1.070 176.241 177.300 0.019 0.000 1.264 26 P CA -0.149 62.970 63.100 0.032 0.000 0.769 26 P CB 0.422 32.155 31.700 0.056 0.000 0.840 27 V N -0.371 119.548 119.914 0.007 0.000 2.922 27 V HA 0.215 4.336 4.120 0.002 0.000 0.242 27 V C -0.123 175.970 176.094 -0.001 0.000 1.094 27 V CA 0.453 62.754 62.300 0.000 0.000 1.106 27 V CB 1.088 32.907 31.823 -0.007 0.000 0.799 27 V HN -0.148 8.043 8.190 0.002 0.000 0.474 28 T N -4.640 109.913 114.554 -0.001 0.000 2.586 28 T HA 0.261 4.611 4.350 -0.000 0.000 0.224 28 T C 0.301 175.008 174.700 0.011 0.000 0.878 28 T CA -1.557 60.543 62.100 0.000 0.000 1.153 28 T CB 2.703 71.567 68.868 -0.007 0.000 1.777 28 T HN -0.818 7.420 8.240 -0.004 0.000 0.522 29 S N -1.187 114.521 115.700 0.012 0.000 2.591 29 S HA 0.097 4.593 4.470 0.044 0.000 0.235 29 S C 0.432 175.050 174.600 0.030 0.000 1.074 29 S CA 1.654 59.873 58.200 0.031 0.000 0.925 29 S CB 0.670 63.889 63.200 0.031 0.000 0.818 29 S HN 0.349 8.663 8.310 0.006 0.000 0.535 30 Q N -0.228 119.576 119.800 0.007 0.000 2.302 30 Q HA 0.230 4.737 4.340 -0.012 -0.174 0.332 30 Q C -1.586 174.378 176.000 -0.060 0.000 0.913 30 Q CA -0.541 55.253 55.803 -0.015 0.000 1.098 30 Q CB 0.561 29.303 28.738 0.006 0.000 1.236 30 Q HN -0.218 8.054 8.270 0.004 0.000 0.436 31 S N -1.929 113.730 115.700 -0.069 0.000 2.552 31 S HA 0.770 5.331 4.470 -0.143 -0.176 0.272 31 S C -1.836 172.720 174.600 -0.074 0.000 1.150 31 S CA -0.278 57.868 58.200 -0.090 0.000 0.849 31 S CB 3.590 66.758 63.200 -0.054 0.000 1.113 31 S HN -0.721 7.497 8.310 -0.043 0.066 0.458 32 I N -0.051 120.467 120.570 -0.087 0.000 2.865 32 I HA 0.181 4.423 4.170 -0.018 -0.082 0.302 32 I C -2.737 173.372 176.117 -0.013 0.000 1.140 32 I CA -0.917 60.358 61.300 -0.042 0.000 1.021 32 I CB 5.345 43.319 38.000 -0.044 0.000 1.233 32 I HN 0.922 8.952 8.210 -0.119 0.109 0.427 33 Q N 3.638 123.446 119.800 0.014 0.000 2.290 33 Q HA 0.256 4.620 4.340 0.040 0.000 0.259 33 Q C -1.508 174.532 176.000 0.068 0.000 0.941 33 Q CA -1.238 54.584 55.803 0.032 0.000 0.912 33 Q CB 2.057 30.801 28.738 0.009 0.000 1.244 33 Q HN 1.021 9.160 8.270 0.016 0.141 0.441 34 V N 9.637 129.625 119.914 0.122 0.000 2.334 34 V HA 0.566 4.978 4.120 0.175 -0.187 0.281 34 V C -0.766 175.445 176.094 0.196 0.000 1.016 34 V CA -1.574 60.855 62.300 0.215 0.000 0.832 34 V CB 1.013 33.022 31.823 0.311 0.000 0.999 34 V HN 0.463 8.631 8.190 0.139 0.106 0.439 35 T N 5.469 120.111 114.554 0.146 0.000 2.856 35 T HA 0.790 5.132 4.350 -0.258 -0.147 0.283 35 T C -1.158 173.643 174.700 0.169 0.000 1.008 35 T CA -2.238 59.855 62.100 -0.013 0.000 0.997 35 T CB 2.182 71.017 68.868 -0.054 0.000 0.992 35 T HN 0.146 8.477 8.240 0.152 0.000 0.454 36 W N 0.353 121.620 121.300 -0.055 0.000 3.066 36 W HA 0.560 5.386 4.660 -0.037 -0.189 0.330 36 W C -3.103 173.356 176.519 -0.100 0.000 1.253 36 W CA -1.497 55.808 57.345 -0.067 0.000 1.187 36 W CB 2.146 31.562 29.460 -0.073 0.000 1.434 36 W HN 0.674 8.509 8.180 -0.574 0.000 0.572 37 K N -1.641 118.861 120.400 0.171 0.000 2.306 37 K HA 0.383 4.657 4.320 -0.076 0.000 0.236 37 K C -0.258 176.442 176.600 0.167 0.000 1.013 37 K CA -2.226 54.096 56.287 0.060 0.000 0.857 37 K CB 4.250 36.773 32.500 0.037 0.000 1.214 37 K HN 0.761 9.013 8.250 0.257 0.153 0.449 38 A N 0.616 123.497 122.820 0.101 0.000 2.565 38 A HA 0.038 4.504 4.320 0.243 0.000 0.237 38 A C -1.900 175.788 177.584 0.173 0.000 1.053 38 A CA -1.263 50.873 52.037 0.164 0.000 0.755 38 A CB -0.803 18.263 19.000 0.111 0.000 0.980 38 A HN -0.025 8.149 8.150 0.041 0.000 0.506 39 P HA 0.036 4.537 4.420 0.135 0.000 0.277 39 P C -1.289 176.070 177.300 0.097 0.000 1.354 39 P CA -0.394 62.799 63.100 0.155 0.000 0.891 39 P CB -0.625 31.175 31.700 0.167 0.000 1.058 40 K N 1.956 122.401 120.400 0.075 0.000 1.929 40 K HA -0.424 3.923 4.320 0.046 0.000 0.545 40 K C -0.554 176.075 176.600 0.050 0.000 1.695 40 K CA 1.810 58.127 56.287 0.051 0.000 1.020 40 K CB -0.285 32.238 32.500 0.039 0.000 1.614 40 K HN -0.320 7.976 8.250 0.076 0.000 0.730 41 K N -1.748 118.673 120.400 0.035 0.000 2.380 41 K HA -0.016 4.326 4.320 0.037 0.000 0.200 41 K C 0.402 177.016 176.600 0.023 0.000 1.201 41 K CA 2.075 58.380 56.287 0.030 0.000 0.916 41 K CB 0.646 33.161 32.500 0.024 0.000 1.187 41 K HN 0.100 8.368 8.250 0.030 0.000 0.498 42 E N -1.152 119.060 120.200 0.019 0.000 2.158 42 E HA -0.148 4.209 4.350 0.012 0.000 0.191 42 E C 2.136 178.743 176.600 0.012 0.000 0.982 42 E CA 2.250 58.658 56.400 0.014 0.000 0.823 42 E CB -0.518 29.189 29.700 0.011 0.000 0.766 42 E HN 0.187 8.559 8.360 0.020 0.000 0.468 43 L N -0.632 120.601 121.223 0.016 0.000 2.156 43 L HA -0.173 4.172 4.340 0.007 0.000 0.208 43 L C 2.007 178.884 176.870 0.011 0.000 1.095 43 L CA 1.849 56.696 54.840 0.013 0.000 0.770 43 L CB -0.512 41.557 42.059 0.017 0.000 0.914 43 L HN -0.371 7.872 8.230 0.021 0.000 0.439 44 Q N -3.716 116.097 119.800 0.021 0.000 2.268 44 Q HA -0.373 3.982 4.340 0.026 0.000 0.213 44 Q C 0.086 176.085 176.000 -0.001 0.000 0.995 44 Q CA 2.252 58.067 55.803 0.020 0.000 0.901 44 Q CB -0.145 28.614 28.738 0.035 0.000 0.921 44 Q HN -0.023 8.174 8.270 0.029 0.090 0.421 45 N N -2.009 116.691 118.700 0.000 0.000 2.669 45 N HA -0.340 4.399 4.740 -0.002 0.000 0.266 45 N C -0.720 174.785 175.510 -0.009 0.000 1.024 45 N CA 1.014 54.061 53.050 -0.006 0.000 0.766 45 N CB -1.233 37.247 38.487 -0.011 0.000 0.898 45 N HN -0.717 7.640 8.380 0.005 0.027 0.548 46 G N -5.747 103.051 108.800 -0.003 0.000 2.746 46 G HA2 -0.455 3.505 3.960 0.001 0.000 0.685 46 G HA3 -0.455 3.500 3.960 -0.007 0.000 0.685 46 G C -1.076 173.821 174.900 -0.006 0.000 1.350 46 G CA -0.522 44.575 45.100 -0.004 0.000 0.837 46 G HN -0.131 8.160 8.290 0.002 0.000 0.564 47 V N 0.070 119.983 119.914 -0.003 0.000 3.524 47 V HA -0.288 3.841 4.120 0.014 0.000 0.303 47 V C 0.305 176.384 176.094 -0.026 0.000 1.130 47 V CA 1.413 63.713 62.300 -0.000 0.000 1.225 47 V CB 0.332 32.156 31.823 0.002 0.000 1.056 47 V HN 0.172 8.361 8.190 -0.001 0.000 0.495 48 I N -1.187 119.371 120.570 -0.021 0.000 2.474 48 I HA 0.115 4.187 4.170 -0.164 0.000 0.294 48 I C -0.085 175.963 176.117 -0.116 0.000 1.005 48 I CA -1.617 59.621 61.300 -0.104 0.000 1.113 48 I CB 0.313 38.265 38.000 -0.079 0.000 1.289 48 I HN 0.144 8.366 8.210 0.019 0.000 0.436 49 R N 2.116 122.470 120.500 -0.244 0.000 2.127 49 R HA -0.040 4.249 4.340 -0.086 0.000 0.217 49 R C 0.161 176.259 176.300 -0.337 0.000 1.074 49 R CA 1.059 57.033 56.100 -0.209 0.000 0.991 49 R CB 1.219 31.442 30.300 -0.129 0.000 0.895 49 R HN 0.449 8.524 8.270 -0.325 0.000 0.450 50 G N -6.323 101.997 108.800 -0.801 0.000 2.322 50 G HA2 0.032 4.026 3.960 0.057 0.000 0.295 50 G HA3 0.032 3.849 3.960 -0.601 -0.217 0.295 50 G C -3.149 171.109 174.900 -1.071 0.000 1.369 50 G CA 0.311 45.008 45.100 -0.672 0.000 0.821 50 G HN -0.620 7.069 8.290 -1.002 0.000 0.536 51 Y N -3.103 117.120 120.300 -0.130 0.000 2.605 51 Y HA 0.549 5.365 4.550 0.191 -0.151 0.343 51 Y C -1.677 174.519 175.900 0.495 0.000 1.036 51 Y CA -1.148 57.077 58.100 0.209 0.000 1.065 51 Y CB 4.544 43.058 38.460 0.090 0.000 1.288 51 Y HN -0.727 7.911 8.280 0.597 0.000 0.481 52 Q N -1.153 118.883 119.800 0.393 0.000 2.322 52 Q HA 0.453 5.097 4.340 0.216 -0.175 0.265 52 Q C -0.957 175.034 176.000 -0.015 0.000 0.985 52 Q CA -1.398 54.504 55.803 0.164 0.000 0.849 52 Q CB 3.567 32.335 28.738 0.050 0.000 1.274 52 Q HN 0.799 9.119 8.270 0.265 0.109 0.449 53 I N 4.803 125.344 120.570 -0.048 0.000 2.388 53 I HA 0.435 4.731 4.170 -0.134 -0.206 0.281 53 I C -0.156 175.983 176.117 0.037 0.000 1.046 53 I CA -1.521 59.716 61.300 -0.104 0.000 1.187 53 I CB 0.245 38.114 38.000 -0.219 0.000 1.351 53 I HN -0.271 7.920 8.210 -0.032 0.000 0.472 54 G N 7.327 116.173 108.800 0.078 0.000 2.329 54 G HA2 0.446 4.687 3.960 0.200 0.000 0.309 54 G HA3 0.446 4.484 3.960 0.130 0.000 0.309 54 G C -2.353 172.811 174.900 0.441 0.000 1.110 54 G CA -1.159 44.067 45.100 0.210 0.000 0.923 54 G HN -0.046 8.244 8.290 -0.001 0.000 0.430 55 Y N 1.966 122.397 120.300 0.218 0.000 2.499 55 Y HA 0.851 5.721 4.550 0.283 -0.151 0.347 55 Y C -2.448 173.480 175.900 0.048 0.000 0.987 55 Y CA -3.412 54.796 58.100 0.180 0.000 1.044 55 Y CB 3.217 41.719 38.460 0.069 0.000 1.245 55 Y HN -0.110 8.272 8.280 0.169 0.000 0.461 56 R N -1.875 118.585 120.500 -0.066 0.000 2.629 56 R HA 0.345 4.562 4.340 -0.205 0.000 0.266 56 R C -1.353 174.908 176.300 -0.065 0.000 1.051 56 R CA -1.234 54.717 56.100 -0.248 0.000 0.895 56 R CB 3.244 33.107 30.300 -0.728 0.000 1.246 56 R HN 0.020 8.368 8.270 0.129 0.000 0.459 57 E N 1.110 121.236 120.200 -0.124 0.000 2.485 57 E HA -0.329 2.984 4.350 -1.728 0.000 0.266 57 E C -0.399 175.920 176.600 -0.468 0.000 1.090 57 E CA 1.694 57.709 56.400 -0.642 0.000 0.987 57 E CB 0.500 29.939 29.700 -0.435 0.000 0.974 57 E HN 0.223 8.567 8.360 -0.027 0.000 0.455 58 N N 1.823 120.204 118.700 -0.532 0.000 2.321 58 N HA 0.098 4.705 4.740 -0.222 0.000 0.242 58 N C -1.178 174.193 175.510 -0.232 0.000 1.141 58 N CA 0.113 52.990 53.050 -0.288 0.000 0.864 58 N CB 0.779 39.134 38.487 -0.220 0.000 1.100 58 N HN -0.080 7.833 8.380 -0.779 0.000 0.510 59 S N -0.392 115.160 115.700 -0.246 0.000 2.627 59 S HA 0.490 4.874 4.470 -0.143 0.000 0.283 59 S C -2.462 172.054 174.600 -0.139 0.000 1.127 59 S CA -2.820 55.277 58.200 -0.172 0.000 0.863 59 S CB 1.200 64.298 63.200 -0.170 0.000 1.121 59 S HN -0.771 7.377 8.310 -0.297 -0.016 0.479 60 P HA 0.159 4.529 4.420 -0.083 0.000 0.279 60 P C 0.343 177.600 177.300 -0.072 0.000 1.239 60 P CA 0.290 63.342 63.100 -0.080 0.000 0.789 60 P CB 0.153 31.817 31.700 -0.061 0.000 0.933 61 G N 2.108 110.869 108.800 -0.065 0.000 2.218 61 G HA2 -0.251 3.684 3.960 -0.043 0.000 0.216 61 G HA3 -0.251 3.682 3.960 -0.046 0.000 0.216 61 G C -0.345 174.522 174.900 -0.056 0.000 0.994 61 G CA -0.469 44.600 45.100 -0.052 0.000 0.637 61 G HN 0.350 8.601 8.290 -0.065 0.000 0.505 62 S N 0.306 115.959 115.700 -0.078 0.000 2.593 62 S HA -0.007 4.429 4.470 -0.058 0.000 0.269 62 S C 1.027 175.577 174.600 -0.082 0.000 1.334 62 S CA -1.380 56.770 58.200 -0.083 0.000 1.015 62 S CB 1.306 64.430 63.200 -0.127 0.000 0.912 62 S HN -0.514 7.675 8.310 -0.095 0.064 0.541 63 N N 1.214 119.868 118.700 -0.077 0.000 2.132 63 N HA -0.279 4.426 4.740 -0.057 0.000 0.191 63 N C 1.194 176.647 175.510 -0.096 0.000 1.015 63 N CA 2.015 55.019 53.050 -0.077 0.000 0.864 63 N CB 0.226 38.663 38.487 -0.083 0.000 1.006 63 N HN 0.397 8.738 8.380 -0.065 0.000 0.430 64 G N -1.097 107.619 108.800 -0.140 0.000 4.677 64 G HA2 -0.452 3.393 3.960 -0.192 0.000 0.215 64 G HA3 -0.452 3.443 3.960 -0.108 0.000 0.215 64 G C -1.043 173.741 174.900 -0.194 0.000 1.506 64 G CA -0.054 44.950 45.100 -0.159 0.000 1.016 64 G HN -0.564 7.623 8.290 -0.162 0.006 0.653 65 Q N 1.890 121.625 119.800 -0.108 0.000 2.436 65 Q HA -0.331 4.017 4.340 0.013 0.000 0.326 65 Q C -0.304 175.631 176.000 -0.107 0.000 1.079 65 Q CA 1.034 56.803 55.803 -0.055 0.000 1.049 65 Q CB 0.048 28.764 28.738 -0.036 0.000 1.047 65 Q HN -0.246 7.941 8.270 -0.082 0.034 0.386 66 Y N 4.684 124.917 120.300 -0.111 0.000 2.677 66 Y HA -0.355 4.085 4.550 -0.183 0.000 0.335 66 Y C 0.387 176.164 175.900 -0.204 0.000 1.162 66 Y CA 1.084 59.094 58.100 -0.150 0.000 1.483 66 Y CB -0.251 38.156 38.460 -0.088 0.000 1.209 66 Y HN 0.160 8.621 8.280 0.301 0.000 0.528 67 S N 5.387 120.902 115.700 -0.307 0.000 2.507 67 S HA -0.105 4.255 4.470 -0.183 0.000 0.299 67 S C -0.780 173.770 174.600 -0.084 0.000 1.214 67 S CA 0.878 58.872 58.200 -0.342 0.000 1.137 67 S CB -0.565 62.134 63.200 -0.836 0.000 1.009 67 S HN 0.156 8.136 8.310 -0.550 0.000 0.512 68 I N 5.841 126.411 120.570 -0.000 0.000 2.581 68 I HA -0.104 4.226 4.170 0.053 -0.128 0.288 68 I C -0.765 175.388 176.117 0.059 0.000 1.047 68 I CA -1.213 60.106 61.300 0.032 0.000 1.374 68 I CB 0.565 38.559 38.000 -0.011 0.000 1.423 68 I HN -0.335 7.864 8.210 -0.019 0.000 0.549 69 V N 1.974 121.911 119.914 0.039 0.000 2.524 69 V HA 0.308 4.500 4.120 0.120 0.000 0.297 69 V C -1.406 174.779 176.094 0.152 0.000 1.035 69 V CA -2.466 59.875 62.300 0.069 0.000 0.867 69 V CB 1.354 33.114 31.823 -0.105 0.000 1.004 69 V HN -0.056 8.140 8.190 0.011 0.000 0.426 70 E N 7.922 128.233 120.200 0.185 0.000 2.331 70 E HA 0.064 4.553 4.350 0.233 0.000 0.272 70 E C -0.899 175.949 176.600 0.413 0.000 1.036 70 E CA 0.233 56.773 56.400 0.234 0.000 0.864 70 E CB 1.217 30.967 29.700 0.084 0.000 1.035 70 E HN 0.212 8.661 8.360 0.149 0.000 0.408 71 M N 2.042 121.965 119.600 0.539 0.000 2.843 71 M HA 0.503 5.182 4.480 0.333 0.000 0.273 71 M C -2.251 174.279 176.300 0.384 0.000 1.286 71 M CA -1.332 54.237 55.300 0.448 0.000 0.807 71 M CB 3.356 36.281 32.600 0.543 0.000 1.684 71 M HN -0.401 8.327 8.290 0.730 0.000 0.458 72 K N -0.012 120.532 120.400 0.240 0.000 2.267 72 K HA 0.524 5.117 4.320 0.148 -0.184 0.246 72 K C -1.208 175.474 176.600 0.137 0.000 0.954 72 K CA -2.246 54.136 56.287 0.158 0.000 0.824 72 K CB 2.378 34.941 32.500 0.104 0.000 1.167 72 K HN -0.230 8.132 8.250 0.186 0.000 0.431 73 A N 3.049 125.939 122.820 0.117 0.000 2.415 73 A HA 0.312 4.697 4.320 0.108 0.000 0.309 73 A C 0.314 177.918 177.584 0.033 0.000 1.356 73 A CA -0.571 51.533 52.037 0.112 0.000 0.998 73 A CB -0.306 18.810 19.000 0.193 0.000 1.145 73 A HN 0.014 8.212 8.150 0.081 0.000 0.545 74 T N 1.070 115.614 114.554 -0.016 0.000 2.788 74 T HA -0.287 4.051 4.350 -0.020 0.000 0.268 74 T C 0.494 175.173 174.700 -0.036 0.000 1.044 74 T CA 2.017 64.095 62.100 -0.037 0.000 1.139 74 T CB 0.502 69.325 68.868 -0.076 0.000 0.867 74 T HN 0.085 8.300 8.240 -0.041 0.000 0.454 75 G N 0.309 109.080 108.800 -0.047 0.000 2.635 75 G HA2 -0.015 3.936 3.960 -0.014 0.000 0.194 75 G HA3 -0.015 3.916 3.960 -0.047 0.000 0.194 75 G C -2.228 172.651 174.900 -0.035 0.000 1.198 75 G CA 0.190 45.268 45.100 -0.036 0.000 0.972 75 G HN -0.873 7.372 8.290 -0.069 0.003 0.520 76 D N -0.307 120.069 120.400 -0.039 0.000 2.097 76 D HA -0.141 4.503 4.640 0.007 0.000 0.197 76 D C -0.104 176.146 176.300 -0.083 0.000 0.984 76 D CA 2.154 56.137 54.000 -0.029 0.000 0.826 76 D CB 0.446 41.232 40.800 -0.023 0.000 0.973 76 D HN -0.047 8.299 8.370 -0.040 0.000 0.460 77 S N -2.524 113.094 115.700 -0.137 0.000 2.541 77 S HA 0.091 4.413 4.470 -0.247 0.000 0.283 77 S C -0.836 173.534 174.600 -0.383 0.000 1.196 77 S CA -0.382 57.673 58.200 -0.242 0.000 1.062 77 S CB 1.796 64.880 63.200 -0.192 0.000 1.009 77 S HN -0.718 7.523 8.310 -0.116 0.000 0.502 78 E N 1.498 121.267 120.200 -0.719 0.000 2.367 78 E HA 0.449 4.457 4.350 -0.570 0.000 0.273 78 E C -2.250 173.575 176.600 -1.291 0.000 0.903 78 E CA -0.568 55.264 56.400 -0.947 0.000 0.764 78 E CB 4.912 34.008 29.700 -1.006 0.000 1.252 78 E HN 0.173 8.007 8.360 -0.877 0.000 0.446 79 V N 0.707 120.084 119.914 -0.895 0.000 3.120 79 V HA 0.912 4.738 4.120 -0.829 -0.204 0.303 79 V C -1.971 173.969 176.094 -0.258 0.000 1.238 79 V CA -1.885 60.044 62.300 -0.618 0.000 1.008 79 V CB 3.785 35.404 31.823 -0.340 0.000 1.064 79 V HN 0.181 8.002 8.190 -0.615 0.000 0.434 80 Y N 6.740 126.962 120.300 -0.129 0.000 2.362 80 Y HA 0.294 4.834 4.550 -0.016 0.000 0.326 80 Y C -1.701 174.203 175.900 0.006 0.000 1.083 80 Y CA -0.764 57.351 58.100 0.025 0.000 1.073 80 Y CB 3.851 42.453 38.460 0.237 0.000 1.211 80 Y HN 0.838 9.085 8.280 0.116 0.103 0.433 81 T N 9.401 124.071 114.554 0.194 0.000 2.782 81 T HA 0.169 4.742 4.350 0.088 -0.170 0.298 81 T C -0.854 173.943 174.700 0.162 0.000 0.944 81 T CA 0.471 62.641 62.100 0.116 0.000 1.001 81 T CB 0.060 68.928 68.868 -0.001 0.000 0.932 81 T HN 0.252 8.467 8.240 -0.041 0.000 0.524 82 L N 8.852 130.096 121.223 0.035 0.000 2.407 82 L HA 0.014 4.249 4.340 -0.176 0.000 0.282 82 L C -0.871 175.858 176.870 -0.235 0.000 1.110 82 L CA 0.106 54.802 54.840 -0.240 0.000 0.863 82 L CB -0.749 40.962 42.059 -0.579 0.000 1.207 82 L HN 0.493 8.732 8.230 0.015 0.000 0.454 83 D N 3.063 123.373 120.400 -0.150 0.000 2.529 83 D HA 0.116 4.784 4.640 -0.102 -0.089 0.273 83 D C -0.006 176.245 176.300 -0.083 0.000 1.197 83 D CA -1.373 52.571 54.000 -0.093 0.000 1.070 83 D CB 1.464 42.249 40.800 -0.025 0.000 1.134 83 D HN -0.286 8.031 8.370 -0.087 0.000 0.590 84 N N -2.931 115.753 118.700 -0.026 0.000 2.726 84 N HA -0.384 4.371 4.740 0.025 0.000 0.253 84 N C -1.599 173.918 175.510 0.011 0.000 1.059 84 N CA 1.175 54.239 53.050 0.023 0.000 0.701 84 N CB -1.497 37.039 38.487 0.082 0.000 0.899 84 N HN 0.038 8.405 8.380 -0.022 0.000 0.548 85 L N -4.156 117.028 121.223 -0.065 0.000 2.267 85 L HA 0.266 4.502 4.340 -0.173 0.000 0.264 85 L C -0.517 176.362 176.870 0.015 0.000 1.021 85 L CA -1.976 52.756 54.840 -0.180 0.000 0.861 85 L CB 2.629 44.407 42.059 -0.468 0.000 1.443 85 L HN -0.204 7.888 8.230 -0.058 0.104 0.475 86 K N -0.231 120.267 120.400 0.164 0.000 2.209 86 K HA -0.004 4.422 4.320 0.176 0.000 0.238 86 K C -1.068 175.650 176.600 0.196 0.000 1.028 86 K CA -1.041 55.402 56.287 0.260 0.000 0.935 86 K CB 1.434 34.163 32.500 0.380 0.000 1.162 86 K HN -0.017 8.334 8.250 0.169 0.000 0.485 87 K N -0.189 120.317 120.400 0.176 0.000 2.213 87 K HA 0.009 4.428 4.320 0.164 0.000 0.270 87 K C -0.643 176.117 176.600 0.266 0.000 1.002 87 K CA -0.572 55.824 56.287 0.181 0.000 0.868 87 K CB 0.454 33.037 32.500 0.138 0.000 1.093 87 K HN 0.078 8.423 8.250 0.159 0.000 0.454 88 F N 3.129 123.125 119.950 0.077 0.000 2.694 88 F HA -0.489 4.397 4.527 0.070 -0.317 0.215 88 F C -1.483 174.365 175.800 0.080 0.000 1.032 88 F CA 0.503 58.544 58.000 0.069 0.000 0.871 88 F CB -1.189 37.838 39.000 0.045 0.000 0.776 88 F HN -0.267 8.219 8.300 0.310 0.000 0.850 89 A N 1.997 124.857 122.820 0.068 0.000 2.475 89 A HA 0.346 4.529 4.320 -0.229 0.000 0.301 89 A C -2.808 174.797 177.584 0.034 0.000 1.059 89 A CA -1.563 50.448 52.037 -0.044 0.000 0.710 89 A CB 3.862 22.875 19.000 0.022 0.000 1.288 89 A HN 0.273 8.550 8.150 0.212 0.000 0.408 90 Q N 1.912 121.645 119.800 -0.112 0.000 2.332 90 Q HA -0.044 4.320 4.340 0.040 0.000 0.263 90 Q C -1.795 174.128 176.000 -0.129 0.000 0.979 90 Q CA 0.275 56.044 55.803 -0.057 0.000 0.885 90 Q CB 1.138 29.817 28.738 -0.098 0.000 1.218 90 Q HN 0.240 8.396 8.270 -0.190 0.000 0.405 91 Y N 2.472 122.779 120.300 0.011 0.000 2.457 91 Y HA 0.200 4.757 4.550 0.012 0.000 0.343 91 Y C -0.969 174.967 175.900 0.059 0.000 0.994 91 Y CA -0.722 57.398 58.100 0.035 0.000 1.031 91 Y CB 4.619 43.118 38.460 0.065 0.000 1.246 91 Y HN 0.042 8.449 8.280 0.211 0.000 0.449 92 G N 1.742 110.670 108.800 0.213 0.000 2.487 92 G HA2 0.484 4.765 3.960 0.189 0.000 0.314 92 G HA3 0.484 4.549 3.960 0.175 0.000 0.314 92 G C -3.135 171.960 174.900 0.325 0.000 1.267 92 G CA -1.305 43.923 45.100 0.213 0.000 0.937 92 G HN 0.222 8.600 8.290 0.147 0.000 0.481 93 V N 5.009 125.095 119.914 0.287 0.000 3.040 93 V HA 1.145 5.698 4.120 0.470 -0.151 0.312 93 V C -2.407 173.780 176.094 0.157 0.000 1.115 93 V CA -3.446 59.037 62.300 0.306 0.000 0.998 93 V CB 4.160 36.143 31.823 0.268 0.000 1.042 93 V HN -0.543 7.775 8.190 0.213 0.000 0.433 94 V N -2.351 117.605 119.914 0.070 0.000 3.074 94 V HA 0.487 4.587 4.120 -0.033 0.000 0.314 94 V C -2.207 173.817 176.094 -0.117 0.000 1.117 94 V CA -2.646 59.620 62.300 -0.057 0.000 1.014 94 V CB 2.848 34.572 31.823 -0.164 0.000 1.057 94 V HN 0.679 8.826 8.190 0.106 0.107 0.438 95 V N 0.520 120.322 119.914 -0.186 0.000 2.638 95 V HA 0.618 4.734 4.120 -0.355 -0.209 0.306 95 V C -1.436 174.504 176.094 -0.256 0.000 1.052 95 V CA -1.625 60.461 62.300 -0.356 0.000 0.885 95 V CB 2.880 34.317 31.823 -0.643 0.000 0.999 95 V HN -0.036 8.063 8.190 -0.151 0.000 0.424 96 Q N 2.594 122.281 119.800 -0.189 0.000 2.345 96 Q HA 0.499 4.791 4.340 -0.081 0.000 0.275 96 Q C -2.255 173.725 176.000 -0.033 0.000 1.063 96 Q CA -2.258 53.497 55.803 -0.080 0.000 0.819 96 Q CB 4.118 32.814 28.738 -0.070 0.000 1.356 96 Q HN 0.260 8.416 8.270 -0.190 0.000 0.418 97 A N 1.770 124.474 122.820 -0.193 0.000 2.276 97 A HA 0.224 3.560 4.320 -1.639 0.000 0.300 97 A C -2.072 175.253 177.584 -0.433 0.000 1.235 97 A CA -0.794 50.727 52.037 -0.860 0.000 0.867 97 A CB 1.039 19.497 19.000 -0.904 0.000 1.137 97 A HN 0.776 8.854 8.150 -0.120 0.000 0.527 98 F N 3.261 122.933 119.950 -0.463 0.000 2.493 98 F HA 0.758 5.271 4.527 -0.196 -0.104 0.329 98 F C -2.602 173.086 175.800 -0.186 0.000 1.126 98 F CA -3.266 54.596 58.000 -0.230 0.000 0.937 98 F CB 2.309 41.231 39.000 -0.130 0.000 1.146 98 F HN 0.794 8.482 8.300 -0.826 0.116 0.442 99 N N 2.596 121.283 118.700 -0.021 0.000 2.653 99 N HA 0.528 5.163 4.740 -0.175 0.000 0.294 99 N C 1.320 176.887 175.510 0.095 0.000 1.305 99 N CA -1.679 51.341 53.050 -0.051 0.000 0.827 99 N CB 1.947 40.378 38.487 -0.093 0.000 1.415 99 N HN 0.666 8.969 8.380 0.036 0.099 0.546 100 R N -1.042 119.492 120.500 0.058 0.000 2.152 100 R HA -0.276 4.125 4.340 0.101 0.000 0.232 100 R C 0.881 177.206 176.300 0.041 0.000 1.117 100 R CA 2.430 58.569 56.100 0.065 0.000 0.981 100 R CB -0.514 29.813 30.300 0.044 0.000 0.870 100 R HN 0.597 8.878 8.270 0.019 0.000 0.451 101 A N -3.776 119.057 122.820 0.022 0.000 2.014 101 A HA -0.113 4.214 4.320 0.011 0.000 0.218 101 A C -0.359 177.234 177.584 0.014 0.000 1.163 101 A CA 1.087 53.131 52.037 0.011 0.000 0.652 101 A CB 0.612 19.611 19.000 -0.001 0.000 0.808 101 A HN 0.012 8.216 8.150 0.011 -0.047 0.449 102 G N -4.256 104.560 108.800 0.027 0.000 2.362 102 G HA2 -0.087 3.892 3.960 0.032 0.000 0.288 102 G HA3 -0.087 3.880 3.960 0.011 0.000 0.288 102 G C -3.024 171.899 174.900 0.039 0.000 1.305 102 G CA -0.477 44.639 45.100 0.027 0.000 0.910 102 G HN -0.360 7.996 8.290 0.039 -0.042 0.518 103 T N 1.303 115.871 114.554 0.024 0.000 2.952 103 T HA 0.368 4.747 4.350 0.048 0.000 0.286 103 T C -0.370 174.322 174.700 -0.014 0.000 1.024 103 T CA -0.882 61.232 62.100 0.023 0.000 1.029 103 T CB 2.016 70.895 68.868 0.018 0.000 1.094 103 T HN 0.068 8.313 8.240 0.008 0.000 0.515 104 G N 0.716 109.498 108.800 -0.030 0.000 2.887 104 G HA2 0.493 4.494 3.960 -0.032 0.000 0.277 104 G HA3 0.493 4.485 3.960 -0.048 -0.061 0.277 104 G C -2.700 172.174 174.900 -0.042 0.000 1.346 104 G CA -1.906 43.170 45.100 -0.039 0.000 1.058 104 G HN -0.456 7.815 8.290 -0.032 0.000 0.535 105 P HA 0.210 4.599 4.420 -0.052 0.000 0.276 105 P C -1.114 176.151 177.300 -0.058 0.000 1.261 105 P CA -1.052 62.020 63.100 -0.047 0.000 0.800 105 P CB 1.399 33.077 31.700 -0.037 0.000 1.066 106 S N -1.667 113.990 115.700 -0.073 0.000 2.681 106 S HA 0.080 4.596 4.470 -0.096 -0.104 0.270 106 S C 0.101 174.658 174.600 -0.071 0.000 1.209 106 S CA -0.789 57.356 58.200 -0.091 0.000 0.988 106 S CB 1.913 65.036 63.200 -0.129 0.000 1.006 106 S HN -0.201 8.065 8.310 -0.074 0.000 0.558 107 S N 0.661 116.315 115.700 -0.077 0.000 2.690 107 S HA 0.176 4.626 4.470 -0.034 0.000 0.291 107 S C 0.070 174.649 174.600 -0.036 0.000 1.138 107 S CA -0.974 57.197 58.200 -0.047 0.000 1.013 107 S CB 1.899 65.070 63.200 -0.047 0.000 1.053 107 S HN -0.255 7.995 8.310 -0.099 0.000 0.539 108 S N 3.663 119.355 115.700 -0.014 0.000 2.811 108 S HA -0.097 4.367 4.470 -0.010 0.000 0.325 108 S C 0.243 174.846 174.600 0.005 0.000 1.224 108 S CA 0.760 58.958 58.200 -0.003 0.000 1.125 108 S CB -0.173 63.032 63.200 0.009 0.000 0.867 108 S HN 0.237 8.543 8.310 -0.006 0.000 0.512 109 E N 6.592 126.794 120.200 0.003 0.000 2.694 109 E HA -0.267 4.097 4.350 0.023 0.000 0.250 109 E C -0.403 176.226 176.600 0.048 0.000 0.963 109 E CA 0.797 57.214 56.400 0.028 0.000 0.949 109 E CB 0.269 29.993 29.700 0.040 0.000 0.911 109 E HN 0.072 8.428 8.360 -0.008 0.000 0.500 110 I N 0.081 120.692 120.570 0.067 0.000 3.449 110 I HA 0.451 4.657 4.170 0.060 0.000 0.294 110 I C -2.287 173.886 176.117 0.093 0.000 1.163 110 I CA -2.257 59.086 61.300 0.072 0.000 1.010 110 I CB 2.687 40.730 38.000 0.072 0.000 1.307 110 I HN -0.252 8.004 8.210 0.076 0.000 0.518 111 N N -1.763 116.989 118.700 0.088 0.000 2.934 111 N HA 0.647 5.685 4.740 0.128 -0.221 0.253 111 N C -1.963 173.606 175.510 0.098 0.000 1.466 111 N CA -0.775 52.335 53.050 0.100 0.000 0.858 111 N CB 3.925 42.456 38.487 0.074 0.000 1.459 111 N HN -0.115 8.312 8.380 0.077 0.000 0.532 112 A N -1.416 121.471 122.820 0.112 0.000 2.045 112 A HA 0.211 4.585 4.320 0.090 0.000 0.298 112 A C -1.897 175.765 177.584 0.130 0.000 1.052 112 A CA 0.696 52.797 52.037 0.106 0.000 0.961 112 A CB 1.698 20.755 19.000 0.095 0.000 1.350 112 A HN -0.144 8.085 8.150 0.130 0.000 0.352 113 T N 5.762 120.385 114.554 0.116 0.000 2.793 113 T HA -0.105 4.543 4.350 0.141 -0.213 0.289 113 T C 1.305 176.119 174.700 0.189 0.000 0.956 113 T CA 0.786 62.965 62.100 0.131 0.000 1.177 113 T CB -0.034 68.872 68.868 0.064 0.000 0.897 113 T HN -0.206 8.091 8.240 0.094 0.000 0.533 114 T N 5.720 120.398 114.554 0.206 0.000 2.854 114 T HA -0.315 4.111 4.350 0.126 0.000 0.336 114 T C 0.416 175.264 174.700 0.246 0.000 1.095 114 T CA 0.567 62.777 62.100 0.182 0.000 1.118 114 T CB 0.360 69.322 68.868 0.157 0.000 1.025 114 T HN -0.232 8.147 8.240 0.231 0.000 0.549 115 L N 0.666 121.976 121.223 0.145 0.000 2.453 115 L HA -0.261 4.132 4.340 0.089 0.000 0.274 115 L C 0.623 177.535 176.870 0.070 0.000 1.270 115 L CA 0.334 55.227 54.840 0.089 0.000 0.822 115 L CB -0.441 41.636 42.059 0.030 0.000 1.091 115 L HN 0.187 8.476 8.230 0.098 0.000 0.546 116 E N -4.862 115.253 120.200 -0.142 0.000 2.501 116 E HA -0.001 4.200 4.350 -0.248 0.000 0.201 116 E C -0.460 176.039 176.600 -0.168 0.000 1.016 116 E CA -0.221 55.966 56.400 -0.355 0.000 0.920 116 E CB 0.536 29.716 29.700 -0.867 0.000 1.023 116 E HN 0.213 8.484 8.360 -0.148 0.000 0.474 117 S N -1.214 114.439 115.700 -0.079 0.000 2.643 117 S HA 0.174 4.621 4.470 -0.039 0.000 0.270 117 S C -0.823 173.767 174.600 -0.017 0.000 1.166 117 S CA -0.228 57.944 58.200 -0.047 0.000 0.815 117 S CB 2.625 65.790 63.200 -0.059 0.000 1.139 117 S HN -0.701 7.514 8.310 -0.053 0.064 0.472 118 G N 0.351 109.144 108.800 -0.012 0.000 2.651 118 G HA2 0.133 4.095 3.960 0.002 0.000 0.260 118 G HA3 0.133 4.092 3.960 -0.003 0.000 0.260 118 G C -2.082 172.814 174.900 -0.008 0.000 1.216 118 G CA -0.833 44.265 45.100 -0.004 0.000 0.913 118 G HN -0.120 8.162 8.290 -0.014 0.000 0.535 119 P HA 0.212 4.627 4.420 -0.008 0.000 0.274 119 P C -1.148 176.146 177.300 -0.009 0.000 1.256 119 P CA -0.266 62.830 63.100 -0.007 0.000 0.795 119 P CB 1.104 32.800 31.700 -0.007 0.000 1.038 120 S N -0.831 114.864 115.700 -0.009 0.000 2.584 120 S HA 0.093 4.557 4.470 -0.009 0.000 0.280 120 S C -0.791 173.803 174.600 -0.010 0.000 1.162 120 S CA -0.038 58.156 58.200 -0.010 0.000 0.951 120 S CB 0.893 64.086 63.200 -0.011 0.000 1.108 120 S HN -0.346 7.959 8.310 -0.009 0.000 0.464 121 S N 5.022 120.717 115.700 -0.009 0.000 2.560 121 S HA -0.006 4.458 4.470 -0.010 0.000 0.323 121 S C -0.262 174.333 174.600 -0.009 0.000 1.191 121 S CA 0.757 58.952 58.200 -0.009 0.000 1.231 121 S CB -0.074 63.120 63.200 -0.009 0.000 1.224 121 S HN 0.363 8.668 8.310 -0.009 0.000 0.545 122 G N 0.000 108.794 108.800 -0.009 0.000 5.446 122 G HA2 0.000 nan 3.960 nan 0.000 0.244 122 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 122 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 122 G HN 0.000 8.284 8.290 -0.009 0.000 0.925