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 1uit_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGER RKDRPYVEEP RHVKVQKGSE PLGISIVSGE KGGIYVSKVT DATA SEQUENCE VGSIAHQAGL EYGDQLLEFN GINLRSATEQ QARLIIGQQC DTITILAQYN DATA SEQUENCE PHVHQLSSHS RSGPSSG 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 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -1.158 114.541 115.700 -0.001 0.000 2.565 2 S HA 0.492 4.962 4.470 -0.001 0.000 0.274 2 S C -1.076 173.523 174.600 -0.001 0.000 1.144 2 S CA -0.547 57.653 58.200 -0.001 0.000 0.849 2 S CB 1.458 64.657 63.200 -0.001 0.000 1.103 2 S HN 0.400 8.709 8.310 -0.001 0.000 0.455 3 S N 1.454 117.154 115.700 -0.001 0.000 3.770 3 S HA 0.287 4.756 4.470 -0.001 0.000 0.238 3 S C -0.401 174.198 174.600 -0.001 0.000 1.143 3 S CA 0.189 58.388 58.200 -0.001 0.000 0.869 3 S CB 2.358 65.557 63.200 -0.002 0.000 1.057 3 S HN 0.707 9.016 8.310 -0.001 0.000 0.507 4 G N 1.908 110.708 108.800 -0.001 0.000 2.379 4 G HA2 0.099 4.058 3.960 -0.001 0.000 0.609 4 G HA3 0.099 4.059 3.960 -0.001 0.000 0.609 4 G C -2.088 172.811 174.900 -0.002 0.000 1.484 4 G CA -0.624 44.475 45.100 -0.001 0.000 0.921 4 G HN 0.013 8.302 8.290 -0.002 0.000 0.658 5 S N -0.458 115.241 115.700 -0.002 0.000 2.611 5 S HA 0.561 5.029 4.470 -0.003 0.000 0.270 5 S C -1.206 173.393 174.600 -0.002 0.000 1.131 5 S CA -0.520 57.678 58.200 -0.002 0.000 0.826 5 S CB 1.572 64.770 63.200 -0.003 0.000 1.095 5 S HN 0.729 9.038 8.310 -0.001 0.000 0.461 6 S N 0.343 116.041 115.700 -0.003 0.000 2.661 6 S HA 0.910 5.379 4.470 -0.002 0.000 0.285 6 S C -1.186 173.412 174.600 -0.004 0.000 1.138 6 S CA -0.848 57.350 58.200 -0.002 0.000 0.855 6 S CB 2.553 65.753 63.200 -0.001 0.000 1.136 6 S HN 0.452 8.760 8.310 -0.004 0.000 0.484 7 G N -1.264 107.534 108.800 -0.004 0.000 2.519 7 G HA2 0.578 4.534 3.960 -0.006 0.000 0.292 7 G HA3 0.578 4.535 3.960 -0.005 0.000 0.292 7 G C -1.718 173.178 174.900 -0.005 0.000 1.507 7 G CA -0.414 44.683 45.100 -0.005 0.000 0.806 7 G HN 0.750 9.038 8.290 -0.003 0.000 0.523 8 G N -1.361 107.436 108.800 -0.006 0.000 3.135 8 G HA2 0.780 4.735 3.960 -0.007 0.000 0.278 8 G HA3 0.780 4.736 3.960 -0.006 0.000 0.278 8 G C -1.780 173.116 174.900 -0.007 0.000 1.302 8 G CA -0.402 44.694 45.100 -0.007 0.000 0.880 8 G HN 0.446 8.732 8.290 -0.006 0.000 0.574 9 E N -0.022 120.173 120.200 -0.008 0.000 2.454 9 E HA 0.041 4.387 4.350 -0.007 0.000 0.315 9 E C -1.279 175.316 176.600 -0.008 0.000 0.907 9 E CA 0.021 56.416 56.400 -0.008 0.000 0.797 9 E CB 2.762 32.456 29.700 -0.009 0.000 1.396 9 E HN -0.004 8.350 8.360 -0.009 0.000 0.389 10 R N 3.256 123.752 120.500 -0.006 0.000 2.267 10 R HA 0.268 4.606 4.340 -0.004 0.000 0.319 10 R C -0.307 175.991 176.300 -0.004 0.000 1.067 10 R CA 0.152 56.250 56.100 -0.004 0.000 0.936 10 R CB 0.498 30.796 30.300 -0.002 0.000 1.006 10 R HN 0.351 8.618 8.270 -0.005 0.000 0.452 11 R N 2.994 123.492 120.500 -0.004 0.000 2.905 11 R HA 0.254 4.593 4.340 -0.002 0.000 0.260 11 R C -0.444 175.857 176.300 0.002 0.000 1.086 11 R CA -1.008 55.090 56.100 -0.002 0.000 0.978 11 R CB 2.490 32.786 30.300 -0.006 0.000 1.215 11 R HN 0.310 8.577 8.270 -0.004 0.000 0.480 12 K N 1.882 122.284 120.400 0.003 0.000 2.278 12 K HA -0.075 4.251 4.320 0.010 0.000 0.237 12 K C -1.308 175.298 176.600 0.011 0.000 1.229 12 K CA 0.126 56.417 56.287 0.008 0.000 1.155 12 K CB -0.518 31.987 32.500 0.008 0.000 1.590 12 K HN 0.232 8.484 8.250 0.002 0.000 0.290 13 D N 1.481 121.888 120.400 0.012 0.000 2.575 13 D HA 0.151 4.802 4.640 0.019 0.000 0.236 13 D C -0.577 175.744 176.300 0.035 0.000 1.075 13 D CA -0.683 53.327 54.000 0.015 0.000 0.860 13 D CB 2.671 43.468 40.800 -0.006 0.000 1.475 13 D HN -0.294 8.043 8.370 0.010 0.039 0.474 14 R N 2.745 123.282 120.500 0.061 0.000 2.697 14 R HA -0.050 4.336 4.340 0.077 0.000 0.265 14 R C -0.638 175.735 176.300 0.121 0.000 1.009 14 R CA -0.343 55.817 56.100 0.100 0.000 1.099 14 R CB -0.077 30.315 30.300 0.153 0.000 0.965 14 R HN 0.241 8.548 8.270 0.061 0.000 0.428 15 P HA 0.046 4.529 4.420 0.104 0.000 0.229 15 P C -0.368 177.079 177.300 0.244 0.000 1.160 15 P CA 0.547 63.727 63.100 0.133 0.000 0.777 15 P CB 0.545 32.303 31.700 0.096 0.000 0.814 16 Y N -4.203 116.118 120.300 0.035 0.000 2.729 16 Y HA -0.353 4.219 4.550 0.037 0.000 0.483 16 Y C -0.940 174.992 175.900 0.054 0.000 1.111 16 Y CA 1.713 59.837 58.100 0.041 0.000 2.927 16 Y CB -0.670 37.813 38.460 0.038 0.000 0.984 16 Y HN -0.166 8.238 8.280 0.261 0.032 0.571 17 V N -0.751 119.295 119.914 0.221 0.000 3.012 17 V HA 0.162 4.353 4.120 0.117 0.000 0.307 17 V C -2.134 174.050 176.094 0.150 0.000 1.166 17 V CA -1.777 60.613 62.300 0.151 0.000 0.974 17 V CB 2.782 34.690 31.823 0.143 0.000 1.040 17 V HN 0.020 8.317 8.190 0.275 0.058 0.428 18 E N 5.057 125.352 120.200 0.158 0.000 2.924 18 E HA -0.310 4.101 4.350 0.102 0.000 0.236 18 E C -0.139 176.534 176.600 0.122 0.000 1.028 18 E CA 1.048 57.530 56.400 0.137 0.000 0.952 18 E CB -0.162 29.639 29.700 0.169 0.000 0.918 18 E HN 0.264 8.738 8.360 0.190 0.000 0.536 19 E N 3.338 123.596 120.200 0.097 0.000 2.521 19 E HA -0.212 4.192 4.350 0.090 0.000 0.270 19 E C -1.472 175.182 176.600 0.089 0.000 1.082 19 E CA 0.715 57.167 56.400 0.087 0.000 0.997 19 E CB 0.073 29.816 29.700 0.071 0.000 0.990 19 E HN 0.168 8.580 8.360 0.086 0.000 0.458 20 P HA 0.127 4.718 4.420 0.060 -0.135 0.277 20 P C -0.833 176.542 177.300 0.124 0.000 1.240 20 P CA -0.280 62.865 63.100 0.074 0.000 0.798 20 P CB 0.859 32.586 31.700 0.045 0.000 0.979 21 R N -0.899 119.660 120.500 0.098 0.000 2.888 21 R HA 0.326 4.841 4.340 0.291 0.000 0.266 21 R C -1.621 174.769 176.300 0.150 0.000 1.020 21 R CA -1.457 54.755 56.100 0.188 0.000 0.963 21 R CB 2.594 32.956 30.300 0.103 0.000 1.197 21 R HN 0.552 8.841 8.270 0.032 0.000 0.481 22 H N 0.406 119.473 119.070 -0.006 0.000 2.718 22 H HA 0.794 5.572 4.556 -0.020 -0.234 0.295 22 H C -0.210 175.106 175.328 -0.020 0.000 1.051 22 H CA -1.440 54.597 56.048 -0.018 0.000 1.260 22 H CB 0.275 30.022 29.762 -0.025 0.000 1.403 22 H HN 0.354 8.835 8.280 0.335 0.000 0.488 23 V N 6.330 126.272 119.914 0.047 0.000 2.406 23 V HA 0.088 4.228 4.120 0.034 0.000 0.272 23 V C -0.752 175.344 176.094 0.004 0.000 1.043 23 V CA -1.158 61.156 62.300 0.024 0.000 0.915 23 V CB 0.458 32.289 31.823 0.013 0.000 0.988 23 V HN 0.617 8.806 8.190 -0.001 0.000 0.466 24 K N 7.202 127.606 120.400 0.005 0.000 2.185 24 K HA 0.075 4.378 4.320 -0.027 0.000 0.271 24 K C -1.302 175.291 176.600 -0.013 0.000 1.013 24 K CA 0.053 56.333 56.287 -0.011 0.000 0.943 24 K CB 1.043 33.539 32.500 -0.006 0.000 0.998 24 K HN 0.323 8.581 8.250 0.013 0.000 0.468 25 V N 0.324 120.224 119.914 -0.024 0.000 2.638 25 V HA 0.253 4.375 4.120 0.004 0.000 0.306 25 V C -1.606 174.484 176.094 -0.005 0.000 1.052 25 V CA -1.082 61.214 62.300 -0.007 0.000 0.885 25 V CB 3.302 35.124 31.823 -0.002 0.000 0.999 25 V HN 0.139 8.304 8.190 -0.041 0.000 0.424 26 Q N 6.715 126.519 119.800 0.007 0.000 2.901 26 Q HA 0.098 4.439 4.340 0.002 0.000 0.265 26 Q C -0.059 175.952 176.000 0.017 0.000 1.263 26 Q CA -0.845 54.963 55.803 0.008 0.000 1.088 26 Q CB -0.634 28.109 28.738 0.009 0.000 1.339 26 Q HN 0.453 8.731 8.270 0.013 0.000 0.546 27 K N 0.837 121.250 120.400 0.020 0.000 1.971 27 K HA -0.275 4.067 4.320 0.036 0.000 0.221 27 K C 1.294 177.908 176.600 0.024 0.000 1.050 27 K CA 1.512 57.817 56.287 0.030 0.000 0.967 27 K CB 0.209 32.733 32.500 0.040 0.000 0.733 27 K HN -0.152 8.072 8.250 0.014 0.035 0.445 28 G N -0.480 108.332 108.800 0.020 0.000 2.248 28 G HA2 -0.179 3.789 3.960 0.013 0.000 0.263 28 G HA3 -0.179 3.790 3.960 0.015 0.000 0.263 28 G C -0.154 174.757 174.900 0.018 0.000 1.082 28 G CA 0.168 45.277 45.100 0.016 0.000 0.863 28 G HN 0.106 8.245 8.290 0.018 0.162 0.495 29 S N -3.908 111.805 115.700 0.022 0.000 3.909 29 S HA -0.345 4.139 4.470 0.024 0.000 0.326 29 S C -1.235 173.379 174.600 0.023 0.000 1.083 29 S CA 1.519 59.732 58.200 0.022 0.000 0.939 29 S CB -0.536 62.674 63.200 0.017 0.000 0.886 29 S HN 0.218 8.542 8.310 0.024 0.000 0.496 30 E N -0.704 119.514 120.200 0.029 0.000 2.408 30 E HA 0.484 4.849 4.350 0.025 0.000 0.275 30 E C -2.445 174.179 176.600 0.039 0.000 0.935 30 E CA -2.990 53.428 56.400 0.030 0.000 0.775 30 E CB 2.754 32.471 29.700 0.028 0.000 1.277 30 E HN -0.444 7.936 8.360 0.033 0.000 0.455 31 P HA 0.110 4.558 4.420 0.046 0.000 0.277 31 P C -0.789 176.542 177.300 0.052 0.000 1.271 31 P CA -0.974 62.150 63.100 0.040 0.000 0.795 31 P CB 1.296 33.012 31.700 0.026 0.000 1.101 32 L N 0.445 121.703 121.223 0.058 0.000 2.130 32 L HA 0.002 4.389 4.340 0.078 0.000 0.200 32 L C 0.247 177.152 176.870 0.058 0.000 1.075 32 L CA 1.047 55.930 54.840 0.072 0.000 0.768 32 L CB 0.403 42.521 42.059 0.098 0.000 0.933 32 L HN 0.389 8.649 8.230 0.050 0.000 0.451 33 G N -2.915 105.910 108.800 0.041 0.000 2.546 33 G HA2 -0.370 3.604 3.960 0.023 0.000 0.285 33 G HA3 -0.370 3.612 3.960 0.036 0.000 0.285 33 G C -1.338 173.587 174.900 0.042 0.000 1.105 33 G CA 0.032 45.153 45.100 0.034 0.000 1.189 33 G HN 0.051 8.360 8.290 0.032 0.000 0.534 34 I N -6.084 114.504 120.570 0.031 0.000 2.841 34 I HA 0.272 4.546 4.170 0.047 -0.076 0.298 34 I C -2.634 173.492 176.117 0.014 0.000 1.304 34 I CA -2.031 59.290 61.300 0.034 0.000 1.019 34 I CB 3.669 41.694 38.000 0.042 0.000 1.282 34 I HN -0.631 7.590 8.210 0.019 0.000 0.432 35 S N 2.552 118.264 115.700 0.020 0.000 2.525 35 S HA 0.445 4.917 4.470 0.002 0.000 0.290 35 S C -0.998 173.594 174.600 -0.013 0.000 1.152 35 S CA -1.879 56.327 58.200 0.010 0.000 1.072 35 S CB 1.118 64.336 63.200 0.030 0.000 1.027 35 S HN 0.635 8.823 8.310 0.037 0.144 0.500 36 I N 0.740 121.299 120.570 -0.019 0.000 2.828 36 I HA 0.946 5.277 4.170 -0.052 -0.192 0.302 36 I C -2.356 173.756 176.117 -0.008 0.000 1.101 36 I CA -2.075 59.205 61.300 -0.034 0.000 1.031 36 I CB 4.505 42.472 38.000 -0.055 0.000 1.231 36 I HN 0.005 8.208 8.210 -0.012 0.000 0.427 37 V N -2.274 117.646 119.914 0.010 0.000 2.925 37 V HA 0.482 4.618 4.120 0.026 0.000 0.311 37 V C -1.982 174.159 176.094 0.078 0.000 1.104 37 V CA -2.011 60.312 62.300 0.039 0.000 0.954 37 V CB 4.239 36.087 31.823 0.042 0.000 1.022 37 V HN 0.598 8.696 8.190 0.012 0.099 0.427 38 S N 2.619 118.354 115.700 0.059 0.000 2.565 38 S HA 0.531 5.203 4.470 0.091 -0.146 0.290 38 S C 0.571 175.222 174.600 0.086 0.000 1.150 38 S CA -1.509 56.734 58.200 0.071 0.000 1.058 38 S CB 1.481 64.698 63.200 0.027 0.000 1.032 38 S HN 0.273 8.606 8.310 0.038 0.000 0.510 39 G N 3.731 112.606 108.800 0.124 0.000 2.400 39 G HA2 0.421 4.396 3.960 0.025 0.000 0.333 39 G HA3 0.421 4.455 3.960 0.123 0.000 0.333 39 G C 0.351 175.278 174.900 0.044 0.000 1.143 39 G CA -0.994 44.154 45.100 0.080 0.000 0.914 39 G HN -0.131 8.249 8.290 0.150 0.000 0.480 40 E N 2.681 122.889 120.200 0.013 0.000 2.063 40 E HA -0.342 4.012 4.350 0.005 0.000 0.221 40 E C 0.811 177.418 176.600 0.013 0.000 1.052 40 E CA 2.465 58.869 56.400 0.006 0.000 0.891 40 E CB 0.172 29.868 29.700 -0.007 0.000 0.792 40 E HN 0.437 8.794 8.360 -0.005 0.000 0.482 41 K N 0.705 121.113 120.400 0.012 0.000 2.961 41 K HA 0.162 4.490 4.320 0.015 0.000 0.187 41 K C -1.008 175.611 176.600 0.031 0.000 1.110 41 K CA -0.600 55.696 56.287 0.015 0.000 0.968 41 K CB -0.353 32.150 32.500 0.005 0.000 1.287 41 K HN -0.144 8.109 8.250 0.005 0.000 0.578 42 G N -0.767 108.070 108.800 0.060 0.000 3.187 42 G HA2 0.292 4.297 3.960 0.075 0.000 0.175 42 G HA3 0.292 4.376 3.960 0.206 0.000 0.175 42 G C -2.137 172.800 174.900 0.061 0.000 1.112 42 G CA -0.525 44.639 45.100 0.107 0.000 0.821 42 G HN -0.732 7.593 8.290 0.059 0.000 0.636 43 G N -3.168 105.660 108.800 0.045 0.000 3.247 43 G HA2 0.563 4.473 3.960 -0.083 0.000 0.199 43 G HA3 0.563 4.365 3.960 -0.264 0.000 0.199 43 G C -1.838 172.931 174.900 -0.218 0.000 1.172 43 G CA -1.342 43.668 45.100 -0.151 0.000 0.844 43 G HN -0.474 7.949 8.290 0.221 0.000 0.619 44 I N -0.104 120.241 120.570 -0.376 0.000 2.392 44 I HA 0.649 4.950 4.170 -0.087 -0.183 0.295 44 I C -1.030 174.760 176.117 -0.546 0.000 0.985 44 I CA -2.434 58.698 61.300 -0.279 0.000 1.221 44 I CB 0.599 38.497 38.000 -0.170 0.000 1.366 44 I HN 0.225 8.210 8.210 -0.375 0.000 0.467 45 Y N 3.451 123.673 120.300 -0.131 0.000 2.477 45 Y HA 0.134 4.571 4.550 -0.188 0.000 0.347 45 Y C -0.834 174.906 175.900 -0.267 0.000 0.981 45 Y CA -1.634 56.344 58.100 -0.203 0.000 1.033 45 Y CB 3.626 41.954 38.460 -0.221 0.000 1.245 45 Y HN 0.649 8.983 8.280 0.091 0.000 0.455 46 V N 3.593 123.387 119.914 -0.201 0.000 2.529 46 V HA -0.087 4.130 4.120 -0.143 -0.183 0.292 46 V C 0.787 176.545 176.094 -0.560 0.000 1.028 46 V CA 0.999 63.143 62.300 -0.260 0.000 1.074 46 V CB -0.712 31.008 31.823 -0.172 0.000 0.958 46 V HN 0.354 8.434 8.190 -0.185 0.000 0.481 47 S N 7.229 122.802 115.700 -0.213 0.000 2.497 47 S HA 0.082 4.473 4.470 -0.132 0.000 0.218 47 S C -0.439 174.353 174.600 0.320 0.000 1.023 47 S CA 0.679 58.887 58.200 0.013 0.000 0.913 47 S CB 1.124 64.371 63.200 0.080 0.000 0.800 47 S HN 0.941 9.044 8.310 -0.088 0.154 0.505 48 K N -1.902 118.606 120.400 0.180 0.000 2.772 48 K HA 0.073 4.565 4.320 0.286 0.000 0.292 48 K C -2.811 173.861 176.600 0.118 0.000 1.049 48 K CA 0.121 56.521 56.287 0.189 0.000 0.846 48 K CB 3.301 35.871 32.500 0.116 0.000 1.514 48 K HN -0.798 7.492 8.250 0.067 0.000 0.373 49 V N 2.864 122.850 119.914 0.120 0.000 2.614 49 V HA 0.273 4.551 4.120 0.087 -0.106 0.281 49 V C -1.697 174.458 176.094 0.102 0.000 1.031 49 V CA -0.995 61.372 62.300 0.112 0.000 0.899 49 V CB 1.439 33.346 31.823 0.139 0.000 1.037 49 V HN 0.376 8.641 8.190 0.125 0.000 0.456 50 T N 8.554 123.143 114.554 0.057 0.000 2.867 50 T HA -0.212 4.133 4.350 -0.008 0.000 0.290 50 T C 0.022 174.702 174.700 -0.034 0.000 1.025 50 T CA 2.315 64.420 62.100 0.009 0.000 1.146 50 T CB 0.579 69.451 68.868 0.005 0.000 1.024 50 T HN -0.357 7.914 8.240 0.051 0.000 0.519 51 V N 5.488 125.292 119.914 -0.184 0.000 2.488 51 V HA -0.451 3.027 4.120 -1.069 0.000 0.277 51 V C 1.006 176.835 176.094 -0.442 0.000 1.046 51 V CA 0.183 62.094 62.300 -0.648 0.000 0.986 51 V CB -0.368 31.082 31.823 -0.622 0.000 0.989 51 V HN 0.172 8.279 8.190 -0.138 0.000 0.475 52 G N 7.410 115.954 108.800 -0.426 0.000 2.194 52 G HA2 -0.322 3.631 3.960 -0.013 0.000 0.236 52 G HA3 -0.322 3.573 3.960 -0.109 0.000 0.236 52 G C -0.458 174.448 174.900 0.010 0.000 0.987 52 G CA -0.037 45.003 45.100 -0.099 0.000 0.635 52 G HN 0.039 7.959 8.290 -0.617 0.000 0.520 53 S N 0.365 116.083 115.700 0.031 0.000 2.669 53 S HA 0.328 4.821 4.470 0.037 0.000 0.270 53 S C 1.053 175.710 174.600 0.095 0.000 1.225 53 S CA -1.267 56.967 58.200 0.056 0.000 0.991 53 S CB 1.437 64.663 63.200 0.044 0.000 0.987 53 S HN -0.836 7.411 8.310 0.009 0.069 0.552 54 I N 3.296 123.909 120.570 0.071 0.000 2.093 54 I HA -0.554 3.654 4.170 0.063 0.000 0.239 54 I C 1.676 177.843 176.117 0.085 0.000 1.026 54 I CA 3.403 64.745 61.300 0.070 0.000 1.295 54 I CB -1.292 36.743 38.000 0.060 0.000 1.007 54 I HN 0.752 8.995 8.210 0.057 0.000 0.401 55 A N -1.088 121.787 122.820 0.091 0.000 1.873 55 A HA -0.513 3.853 4.320 0.076 0.000 0.219 55 A C 2.130 179.778 177.584 0.106 0.000 1.269 55 A CA 3.272 55.365 52.037 0.094 0.000 0.671 55 A CB -1.423 17.636 19.000 0.098 0.000 0.842 55 A HN -0.043 8.050 8.150 0.085 0.108 0.460 56 H N 0.225 119.316 119.070 0.035 0.000 2.272 56 H HA -0.515 4.064 4.556 0.037 0.000 0.289 56 H C 2.432 177.777 175.328 0.029 0.000 1.100 56 H CA 3.714 59.781 56.048 0.033 0.000 1.209 56 H CB 0.044 29.823 29.762 0.029 0.000 1.348 56 H HN -0.160 8.263 8.280 0.239 0.000 0.481 57 Q N -2.807 117.061 119.800 0.113 0.000 2.096 57 Q HA -0.414 3.952 4.340 0.043 0.000 0.208 57 Q C 2.275 178.276 176.000 0.000 0.000 0.993 57 Q CA 2.290 58.122 55.803 0.048 0.000 0.862 57 Q CB -0.177 28.598 28.738 0.061 0.000 0.915 57 Q HN -0.261 8.055 8.270 0.170 0.055 0.416 58 A N -3.751 119.077 122.820 0.013 0.000 1.940 58 A HA -0.243 4.079 4.320 0.003 0.000 0.219 58 A C 0.422 177.994 177.584 -0.021 0.000 1.176 58 A CA 1.322 53.361 52.037 0.003 0.000 0.631 58 A CB 0.510 19.521 19.000 0.019 0.000 0.814 58 A HN -0.090 7.998 8.150 0.038 0.084 0.446 59 G N -2.486 106.284 108.800 -0.049 0.000 2.427 59 G HA2 -0.222 3.703 3.960 -0.168 0.000 0.193 59 G HA3 -0.222 3.700 3.960 -0.064 0.000 0.193 59 G C -0.858 174.023 174.900 -0.031 0.000 1.086 59 G CA -0.501 44.550 45.100 -0.081 0.000 0.818 59 G HN -0.137 7.917 8.290 -0.044 0.209 0.490 60 L N 0.139 121.359 121.223 -0.006 0.000 2.343 60 L HA 0.188 4.550 4.340 0.037 0.000 0.275 60 L C -0.871 176.035 176.870 0.061 0.000 1.056 60 L CA -0.798 54.063 54.840 0.036 0.000 0.804 60 L CB 1.428 43.518 42.059 0.051 0.000 1.203 60 L HN -0.765 7.461 8.230 -0.007 0.000 0.440 61 E N 0.429 120.681 120.200 0.087 0.000 2.433 61 E HA 0.219 4.655 4.350 0.143 0.000 0.273 61 E C -1.725 174.974 176.600 0.164 0.000 0.950 61 E CA -2.179 54.302 56.400 0.136 0.000 0.796 61 E CB 2.507 32.292 29.700 0.141 0.000 1.330 61 E HN -0.158 8.404 8.360 0.081 -0.153 0.455 62 Y N 0.677 121.019 120.300 0.071 0.000 2.379 62 Y HA -0.370 4.215 4.550 0.058 0.000 0.337 62 Y C 0.727 176.659 175.900 0.053 0.000 1.238 62 Y CA 2.044 60.179 58.100 0.059 0.000 1.405 62 Y CB 0.500 38.990 38.460 0.051 0.000 1.310 62 Y HN 0.026 8.502 8.280 0.328 0.000 0.569 63 G N 6.091 114.742 108.800 -0.248 0.000 2.336 63 G HA2 -0.505 3.352 3.960 -0.171 0.000 0.233 63 G HA3 -0.505 3.509 3.960 0.091 0.000 0.233 63 G C -0.940 173.924 174.900 -0.059 0.000 1.053 63 G CA -0.333 44.722 45.100 -0.074 0.000 0.625 63 G HN 0.111 7.846 8.290 -0.926 0.000 0.511 64 D N 4.554 124.944 120.400 -0.017 0.000 2.383 64 D HA -0.231 4.421 4.640 0.021 0.000 0.275 64 D C -0.555 175.705 176.300 -0.068 0.000 1.344 64 D CA 1.221 55.221 54.000 -0.000 0.000 0.984 64 D CB -0.263 40.561 40.800 0.041 0.000 1.104 64 D HN -0.448 7.836 8.370 0.024 0.100 0.524 65 Q N 3.687 123.429 119.800 -0.097 0.000 2.286 65 Q HA -0.068 4.187 4.340 -0.336 -0.116 0.267 65 Q C -0.395 175.495 176.000 -0.183 0.000 1.028 65 Q CA 0.102 55.763 55.803 -0.236 0.000 0.901 65 Q CB 0.586 29.151 28.738 -0.288 0.000 1.183 65 Q HN -0.050 8.179 8.270 -0.069 0.000 0.392 66 L N 6.135 127.237 121.223 -0.202 0.000 2.325 66 L HA -0.117 4.173 4.340 -0.083 0.000 0.284 66 L C -0.357 176.435 176.870 -0.130 0.000 1.089 66 L CA 0.205 54.972 54.840 -0.121 0.000 0.836 66 L CB -1.147 40.866 42.059 -0.078 0.000 1.184 66 L HN -0.172 7.901 8.230 -0.262 0.000 0.444 67 L N 3.275 124.438 121.223 -0.101 0.000 2.071 67 L HA -0.045 4.232 4.340 -0.105 0.000 0.201 67 L C 0.485 177.320 176.870 -0.059 0.000 1.076 67 L CA 2.447 57.233 54.840 -0.090 0.000 0.755 67 L CB 0.848 42.858 42.059 -0.082 0.000 0.915 67 L HN 0.558 8.732 8.230 -0.093 0.000 0.445 68 E N -5.694 114.476 120.200 -0.051 0.000 2.331 68 E HA 0.378 4.840 4.350 0.018 -0.101 0.275 68 E C -2.091 174.532 176.600 0.037 0.000 0.895 68 E CA -1.705 54.690 56.400 -0.009 0.000 0.753 68 E CB 4.084 33.762 29.700 -0.037 0.000 1.216 68 E HN -0.732 7.581 8.360 -0.078 0.000 0.434 69 F N 4.463 124.373 119.950 -0.066 0.000 2.325 69 F HA 0.346 4.837 4.527 -0.060 0.000 0.369 69 F C -0.636 175.143 175.800 -0.035 0.000 1.095 69 F CA -0.967 57.002 58.000 -0.052 0.000 1.082 69 F CB 1.600 40.574 39.000 -0.045 0.000 1.289 69 F HN -0.011 8.315 8.300 0.208 0.099 0.462 70 N N 6.948 125.392 118.700 -0.425 0.000 2.778 70 N HA -0.374 4.189 4.740 -0.295 0.000 0.249 70 N C -0.844 174.595 175.510 -0.118 0.000 1.069 70 N CA 1.208 54.052 53.050 -0.344 0.000 0.831 70 N CB -0.753 37.428 38.487 -0.510 0.000 1.142 70 N HN 0.521 8.679 8.380 -0.371 0.000 0.573 71 G N -5.258 103.510 108.800 -0.053 0.000 2.909 71 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.198 71 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.198 71 G C -0.333 174.585 174.900 0.030 0.000 1.124 71 G CA -0.303 44.795 45.100 -0.004 0.000 0.796 71 G HN -0.095 8.104 8.290 -0.056 0.058 0.489 72 I N 0.901 121.520 120.570 0.081 0.000 3.185 72 I HA -0.369 3.837 4.170 0.061 0.000 0.300 72 I C -1.533 174.618 176.117 0.057 0.000 1.245 72 I CA 1.271 62.626 61.300 0.091 0.000 1.413 72 I CB 0.852 38.948 38.000 0.160 0.000 1.324 72 I HN -0.411 7.867 8.210 0.113 0.000 0.588 73 N N 3.679 122.395 118.700 0.028 0.000 2.501 73 N HA 0.091 4.924 4.740 0.000 -0.093 0.245 73 N C 0.200 175.702 175.510 -0.013 0.000 0.974 73 N CA -0.504 52.547 53.050 0.003 0.000 0.941 73 N CB -0.169 38.315 38.487 -0.005 0.000 1.122 73 N HN 0.025 8.419 8.380 0.024 0.000 0.507 74 L N 5.319 126.527 121.223 -0.024 0.000 2.217 74 L HA -0.072 4.236 4.340 -0.053 0.000 0.211 74 L C 1.261 178.086 176.870 -0.075 0.000 1.107 74 L CA 1.270 56.077 54.840 -0.055 0.000 0.783 74 L CB -0.667 41.351 42.059 -0.068 0.000 0.919 74 L HN 0.611 8.724 8.230 -0.019 0.105 0.442 75 R N -3.760 116.698 120.500 -0.070 0.000 2.170 75 R HA -0.323 3.956 4.340 -0.101 0.000 0.242 75 R C 2.017 178.287 176.300 -0.049 0.000 1.145 75 R CA 2.699 58.757 56.100 -0.070 0.000 0.984 75 R CB -0.235 30.034 30.300 -0.051 0.000 0.869 75 R HN -0.709 7.660 8.270 -0.058 -0.134 0.455 76 S N -3.185 112.492 115.700 -0.038 0.000 2.539 76 S HA -0.001 4.454 4.470 -0.025 0.000 0.226 76 S C -0.200 174.381 174.600 -0.032 0.000 1.054 76 S CA 0.012 58.196 58.200 -0.028 0.000 0.910 76 S CB 1.006 64.195 63.200 -0.019 0.000 0.818 76 S HN -0.810 7.341 8.310 -0.037 0.137 0.490 77 A N 2.947 125.744 122.820 -0.040 0.000 2.540 77 A HA -0.079 4.217 4.320 -0.040 0.000 0.239 77 A C -1.042 176.512 177.584 -0.049 0.000 1.061 77 A CA 0.553 52.561 52.037 -0.047 0.000 0.758 77 A CB 0.167 19.130 19.000 -0.061 0.000 0.991 77 A HN -0.557 7.473 8.150 -0.041 0.095 0.502 78 T N -0.277 114.251 114.554 -0.043 0.000 2.824 78 T HA 0.076 4.408 4.350 -0.030 0.000 0.277 78 T C 1.395 176.069 174.700 -0.043 0.000 0.975 78 T CA -1.755 60.324 62.100 -0.035 0.000 0.966 78 T CB 1.035 69.888 68.868 -0.026 0.000 1.054 78 T HN -0.420 7.795 8.240 -0.042 0.000 0.533 79 E N 1.839 122.021 120.200 -0.030 0.000 2.118 79 E HA -0.493 3.834 4.350 -0.038 0.000 0.195 79 E C 2.037 178.614 176.600 -0.039 0.000 0.992 79 E CA 3.745 60.128 56.400 -0.030 0.000 0.804 79 E CB -1.012 28.682 29.700 -0.010 0.000 0.741 79 E HN 0.569 8.918 8.360 -0.019 0.000 0.458 80 Q N -2.789 116.991 119.800 -0.033 0.000 2.119 80 Q HA -0.257 4.063 4.340 -0.032 0.000 0.201 80 Q C 1.633 177.602 176.000 -0.052 0.000 0.972 80 Q CA 2.499 58.280 55.803 -0.035 0.000 0.847 80 Q CB -0.946 27.776 28.738 -0.026 0.000 0.903 80 Q HN 0.393 8.643 8.270 -0.027 0.004 0.433 81 Q N -0.911 118.854 119.800 -0.058 0.000 2.062 81 Q HA -0.154 4.144 4.340 -0.070 0.000 0.196 81 Q C 2.227 178.154 176.000 -0.120 0.000 0.967 81 Q CA 2.121 57.879 55.803 -0.076 0.000 0.832 81 Q CB 0.574 29.274 28.738 -0.063 0.000 0.899 81 Q HN -0.688 7.453 8.270 -0.050 0.099 0.442 82 A N 0.101 122.850 122.820 -0.120 0.000 1.908 82 A HA -0.338 3.850 4.320 -0.220 0.000 0.218 82 A C 2.107 179.579 177.584 -0.185 0.000 1.181 82 A CA 3.330 55.267 52.037 -0.167 0.000 0.627 82 A CB -0.810 18.116 19.000 -0.123 0.000 0.818 82 A HN 1.046 9.010 8.150 -0.091 0.131 0.445 83 R N -4.519 115.908 120.500 -0.121 0.000 2.241 83 R HA -0.294 3.985 4.340 -0.101 0.000 0.224 83 R C 1.328 177.557 176.300 -0.117 0.000 1.101 83 R CA 2.801 58.841 56.100 -0.101 0.000 0.995 83 R CB 0.037 30.302 30.300 -0.059 0.000 0.870 83 R HN -0.186 7.923 8.270 -0.093 0.105 0.463 84 L N -2.194 118.946 121.223 -0.138 0.000 2.262 84 L HA 0.039 4.319 4.340 -0.100 0.000 0.197 84 L C 0.737 177.479 176.870 -0.214 0.000 1.073 84 L CA 2.077 56.839 54.840 -0.130 0.000 0.800 84 L CB 0.286 42.292 42.059 -0.089 0.000 0.987 84 L HN -0.391 7.545 8.230 -0.141 0.209 0.470 85 I N -1.443 118.947 120.570 -0.300 0.000 2.143 85 I HA -0.493 3.495 4.170 -0.303 0.000 0.245 85 I C 2.577 178.082 176.117 -1.019 0.000 1.068 85 I CA 3.550 64.536 61.300 -0.524 0.000 1.326 85 I CB 0.328 38.019 38.000 -0.516 0.000 1.028 85 I HN 0.332 8.271 8.210 -0.244 0.125 0.412 86 I N -6.096 113.931 120.570 -0.905 0.000 2.439 86 I HA -0.193 3.253 4.170 -1.206 0.000 0.251 86 I C 1.025 177.022 176.117 -0.201 0.000 1.139 86 I CA 2.306 63.194 61.300 -0.686 0.000 1.438 86 I CB -0.271 37.530 38.000 -0.332 0.000 1.085 86 I HN -0.247 7.600 8.210 -0.615 -0.007 0.427 87 G N -1.384 107.313 108.800 -0.172 0.000 3.639 87 G HA2 0.025 3.974 3.960 -0.019 0.000 0.279 87 G HA3 0.025 3.950 3.960 -0.059 0.000 0.279 87 G C -0.839 174.043 174.900 -0.029 0.000 1.312 87 G CA -0.643 44.421 45.100 -0.061 0.000 1.355 87 G HN 0.145 8.168 8.290 -0.223 0.134 0.595 88 Q N -1.392 118.411 119.800 0.006 0.000 2.173 88 Q HA 0.110 4.461 4.340 0.019 0.000 0.186 88 Q C -0.869 175.178 176.000 0.078 0.000 1.018 88 Q CA -0.589 55.246 55.803 0.054 0.000 1.064 88 Q CB 1.734 30.543 28.738 0.118 0.000 1.130 88 Q HN -0.766 7.423 8.270 0.022 0.095 0.553 89 Q N -0.311 119.533 119.800 0.072 0.000 2.456 89 Q HA 0.262 4.636 4.340 0.057 0.000 0.252 89 Q C -0.984 175.052 176.000 0.060 0.000 1.042 89 Q CA -0.409 55.428 55.803 0.057 0.000 0.766 89 Q CB -0.637 28.123 28.738 0.037 0.000 1.196 89 Q HN 0.439 8.751 8.270 0.070 0.000 0.504 90 C N 4.411 123.750 119.300 0.064 0.000 2.620 90 C HA 0.179 4.658 4.460 0.032 0.000 0.356 90 C C -0.380 174.627 174.990 0.027 0.000 1.082 90 C CA -0.779 58.265 59.018 0.042 0.000 1.293 90 C CB 3.263 31.027 27.740 0.040 0.000 1.836 90 C HN 0.082 8.356 8.230 0.073 0.000 0.453 91 D N 2.020 122.430 120.400 0.017 0.000 2.154 91 D HA -0.225 4.564 4.640 0.017 -0.138 0.190 91 D C -0.238 176.066 176.300 0.006 0.000 1.003 91 D CA 2.330 56.337 54.000 0.012 0.000 0.849 91 D CB 0.151 40.955 40.800 0.007 0.000 0.942 91 D HN 0.179 8.559 8.370 0.016 0.000 0.446 92 T N -0.536 114.013 114.554 -0.007 0.000 2.840 92 T HA 0.345 4.866 4.350 -0.017 -0.181 0.287 92 T C -1.046 173.620 174.700 -0.055 0.000 0.991 92 T CA -0.630 61.456 62.100 -0.023 0.000 0.964 92 T CB 1.949 70.805 68.868 -0.020 0.000 0.954 92 T HN -0.491 7.755 8.240 -0.009 -0.012 0.438 93 I N 6.799 127.318 120.570 -0.085 0.000 2.730 93 I HA 0.424 4.590 4.170 -0.199 -0.116 0.298 93 I C -2.884 173.107 176.117 -0.209 0.000 1.089 93 I CA -2.938 58.244 61.300 -0.198 0.000 1.041 93 I CB 3.804 41.637 38.000 -0.278 0.000 1.235 93 I HN 0.413 8.587 8.210 -0.060 0.000 0.423 94 T N 7.944 122.335 114.554 -0.272 0.000 2.948 94 T HA 0.589 5.007 4.350 -0.124 -0.142 0.285 94 T C -1.084 173.455 174.700 -0.268 0.000 1.019 94 T CA -1.036 60.950 62.100 -0.190 0.000 1.013 94 T CB 2.147 70.956 68.868 -0.098 0.000 1.117 94 T HN 0.266 8.664 8.240 -0.328 -0.355 0.533 95 I N -0.045 120.435 120.570 -0.150 0.000 2.686 95 I HA 0.201 4.393 4.170 -0.148 -0.111 0.295 95 I C -2.521 173.502 176.117 -0.156 0.000 1.114 95 I CA -0.817 60.410 61.300 -0.120 0.000 1.038 95 I CB 5.083 43.068 38.000 -0.025 0.000 1.238 95 I HN 0.562 8.717 8.210 -0.091 0.000 0.420 96 L N 6.865 127.978 121.223 -0.184 0.000 2.335 96 L HA 0.868 5.212 4.340 -0.414 -0.252 0.268 96 L C -2.295 174.484 176.870 -0.152 0.000 1.037 96 L CA -2.060 52.603 54.840 -0.296 0.000 0.895 96 L CB 1.896 43.722 42.059 -0.389 0.000 1.266 96 L HN 0.707 8.865 8.230 -0.119 0.000 0.439 97 A N 5.088 127.850 122.820 -0.097 0.000 2.239 97 A HA 0.803 5.275 4.320 -0.054 -0.185 0.303 97 A C -1.602 175.976 177.584 -0.011 0.000 1.114 97 A CA -2.005 50.009 52.037 -0.040 0.000 0.871 97 A CB 3.073 22.074 19.000 0.001 0.000 1.201 97 A HN -0.043 8.051 8.150 -0.092 0.000 0.506 98 Q N -2.092 117.723 119.800 0.024 0.000 3.793 98 Q HA 0.066 4.461 4.340 0.092 0.000 0.167 98 Q C -1.848 174.217 176.000 0.107 0.000 0.828 98 Q CA 0.004 55.847 55.803 0.066 0.000 0.847 98 Q CB 2.319 31.079 28.738 0.037 0.000 1.498 98 Q HN 0.302 8.583 8.270 0.018 0.000 0.471 99 Y N 4.967 125.281 120.300 0.023 0.000 3.032 99 Y HA -0.307 4.263 4.550 0.033 0.000 0.344 99 Y C -1.515 174.413 175.900 0.045 0.000 1.273 99 Y CA 1.970 60.091 58.100 0.035 0.000 1.588 99 Y CB 0.217 38.702 38.460 0.041 0.000 1.209 99 Y HN 0.016 8.457 8.280 0.269 0.000 0.597 100 N N 7.451 125.918 118.700 -0.387 0.000 2.448 100 N HA 0.276 5.002 4.740 -0.024 0.000 0.279 100 N C -1.665 173.621 175.510 -0.374 0.000 1.025 100 N CA -2.700 50.227 53.050 -0.204 0.000 0.898 100 N CB 1.966 40.419 38.487 -0.057 0.000 1.303 100 N HN 0.143 8.157 8.380 -0.610 0.000 0.495 101 P HA 0.177 4.534 4.420 -0.105 0.000 0.228 101 P C -1.309 176.007 177.300 0.027 0.000 1.748 101 P CA 0.417 63.506 63.100 -0.018 0.000 0.909 101 P CB -1.471 30.330 31.700 0.169 0.000 1.882 102 H N -0.640 118.342 119.070 -0.147 0.000 3.080 102 H HA 0.103 4.650 4.556 -0.015 0.000 0.211 102 H C -2.035 173.201 175.328 -0.154 0.000 1.359 102 H CA 0.147 56.144 56.048 -0.085 0.000 1.322 102 H CB 2.006 31.741 29.762 -0.046 0.000 2.164 102 H HN 0.256 8.375 8.280 -0.124 0.087 0.526 103 V N 0.168 119.990 119.914 -0.153 0.000 3.829 103 V HA 0.108 4.127 4.120 -0.168 0.000 0.409 103 V C -1.844 174.080 176.094 -0.283 0.000 1.319 103 V CA 0.352 62.518 62.300 -0.224 0.000 1.906 103 V CB 0.291 31.971 31.823 -0.237 0.000 0.812 103 V HN -0.490 7.500 8.190 -0.334 0.000 0.520 104 H N 4.902 123.991 119.070 0.030 0.000 2.572 104 H HA 0.320 4.903 4.556 0.045 0.000 0.248 104 H C -0.829 174.508 175.328 0.014 0.000 1.397 104 H CA -0.194 55.873 56.048 0.032 0.000 1.319 104 H CB -1.726 28.054 29.762 0.030 0.000 1.452 104 H HN 0.143 8.478 8.280 0.092 0.000 0.535 105 Q N 1.909 121.762 119.800 0.088 0.000 2.552 105 Q HA 0.425 4.794 4.340 0.050 0.000 0.289 105 Q C -1.514 174.501 176.000 0.025 0.000 1.097 105 Q CA -0.838 54.993 55.803 0.047 0.000 0.812 105 Q CB 2.615 31.361 28.738 0.013 0.000 1.460 105 Q HN 0.283 8.605 8.270 0.086 0.000 0.452 106 L N -0.368 120.862 121.223 0.011 0.000 2.612 106 L HA 0.304 4.631 4.340 -0.022 0.000 0.256 106 L C -1.531 175.342 176.870 0.006 0.000 0.949 106 L CA 0.218 55.052 54.840 -0.011 0.000 0.867 106 L CB 2.319 44.357 42.059 -0.035 0.000 1.417 106 L HN 0.102 8.340 8.230 0.014 0.000 0.414 107 S N 0.534 116.241 115.700 0.012 0.000 2.565 107 S HA 0.373 4.854 4.470 0.018 0.000 0.269 107 S C -1.784 172.839 174.600 0.038 0.000 1.153 107 S CA -0.378 57.838 58.200 0.027 0.000 0.835 107 S CB 1.427 64.650 63.200 0.038 0.000 1.122 107 S HN 0.065 8.378 8.310 0.005 0.000 0.462 108 S N 1.221 116.948 115.700 0.046 0.000 2.608 108 S HA 0.355 4.861 4.470 0.061 0.000 0.291 108 S C -0.325 174.350 174.600 0.124 0.000 1.146 108 S CA -0.451 57.789 58.200 0.067 0.000 1.043 108 S CB 0.844 64.071 63.200 0.045 0.000 1.037 108 S HN 0.023 8.355 8.310 0.037 0.000 0.520 109 H N 2.019 121.092 119.070 0.005 0.000 2.703 109 H HA 0.031 4.593 4.556 0.010 0.000 0.377 109 H C -0.623 174.707 175.328 0.004 0.000 1.392 109 H CA 0.074 56.127 56.048 0.007 0.000 1.458 109 H CB 1.225 30.992 29.762 0.008 0.000 1.529 109 H HN 0.087 8.489 8.280 0.203 0.000 0.619 110 S N -0.645 114.920 115.700 -0.225 0.000 2.601 110 S HA 0.011 4.432 4.470 -0.081 0.000 0.271 110 S C 0.137 174.686 174.600 -0.084 0.000 1.305 110 S CA -0.158 57.948 58.200 -0.156 0.000 1.022 110 S CB 1.029 64.101 63.200 -0.213 0.000 0.940 110 S HN 0.087 7.981 8.310 -0.694 0.000 0.525 111 R N 3.619 124.092 120.500 -0.045 0.000 2.288 111 R HA 0.019 4.358 4.340 -0.002 0.000 0.330 111 R C -0.637 175.648 176.300 -0.025 0.000 1.069 111 R CA 0.758 56.847 56.100 -0.019 0.000 0.941 111 R CB -0.583 29.710 30.300 -0.011 0.000 0.998 111 R HN 0.367 8.610 8.270 -0.044 0.000 0.452 112 S N 1.819 117.512 115.700 -0.011 0.000 2.633 112 S HA 0.142 4.606 4.470 -0.008 0.000 0.271 112 S C -1.271 173.335 174.600 0.010 0.000 1.112 112 S CA 0.078 58.272 58.200 -0.009 0.000 0.828 112 S CB 2.023 65.206 63.200 -0.028 0.000 1.086 112 S HN 0.231 8.544 8.310 0.005 0.000 0.461 113 G N 0.633 109.438 108.800 0.009 0.000 3.135 113 G HA2 0.552 4.526 3.960 0.023 0.000 0.159 113 G HA3 0.552 4.519 3.960 0.012 0.000 0.159 113 G C -2.113 172.797 174.900 0.016 0.000 1.244 113 G CA -0.346 44.764 45.100 0.016 0.000 0.965 113 G HN 0.065 8.357 8.290 0.003 0.000 0.599 114 P HA 0.149 4.578 4.420 0.016 0.000 0.230 114 P C -1.465 175.840 177.300 0.008 0.000 1.791 114 P CA -0.209 62.899 63.100 0.012 0.000 1.020 114 P CB -1.771 29.936 31.700 0.011 0.000 1.977 115 S N 1.441 117.145 115.700 0.007 0.000 2.739 115 S HA 0.041 4.512 4.470 0.002 0.000 0.306 115 S C -0.106 174.495 174.600 0.002 0.000 1.115 115 S CA -0.530 57.671 58.200 0.002 0.000 0.985 115 S CB 1.660 64.859 63.200 -0.002 0.000 1.133 115 S HN -0.181 8.085 8.310 0.009 0.050 0.541 116 S N 1.011 116.711 115.700 0.000 0.000 3.312 116 S HA -0.233 4.236 4.470 -0.001 0.000 0.423 116 S C -0.206 174.396 174.600 0.003 0.000 0.840 116 S CA 0.756 58.956 58.200 -0.000 0.000 1.357 116 S CB -0.429 62.770 63.200 -0.002 0.000 0.969 116 S HN 0.187 8.497 8.310 -0.001 0.000 0.641 117 G N 0.000 108.802 108.800 0.003 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 117 G CA 0.000 45.102 45.100 0.004 0.000 0.502 117 G HN 0.000 8.291 8.290 0.002 0.000 0.925