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 2dn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVLK QGYMMKKGHR RKNWTERWFV LKPNIISYYV SEDLKDKKGD DATA SEQUENCE ILLDENcCVE SLPDKDGKKC LFLVKcFDKT FEISASDKKK KQEWIQAIHS DATA SEQUENCE TIHLLKLGSS GPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.011 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 2 S N 1.719 117.414 115.700 -0.010 0.000 2.707 2 S HA 0.166 4.631 4.470 -0.007 0.000 0.303 2 S C -0.805 173.790 174.600 -0.007 0.000 1.132 2 S CA 0.109 58.304 58.200 -0.009 0.000 1.046 2 S CB 0.941 64.134 63.200 -0.011 0.000 1.004 2 S HN -0.041 8.263 8.310 -0.011 0.000 0.483 3 S N 4.600 120.297 115.700 -0.005 0.000 2.774 3 S HA 0.090 4.559 4.470 -0.003 0.000 0.297 3 S C -0.384 174.215 174.600 -0.001 0.000 1.143 3 S CA 0.788 58.987 58.200 -0.003 0.000 1.090 3 S CB 0.665 63.864 63.200 -0.002 0.000 1.019 3 S HN 0.436 8.743 8.310 -0.004 0.000 0.482 4 G N 4.592 113.392 108.800 0.000 0.000 2.980 4 G HA2 -0.237 3.726 3.960 0.004 0.000 0.255 4 G HA3 -0.237 3.725 3.960 0.003 0.000 0.255 4 G C -1.095 173.806 174.900 0.002 0.000 1.020 4 G CA -0.384 44.717 45.100 0.002 0.000 1.230 4 G HN 0.226 8.516 8.290 -0.000 0.000 0.580 5 S N 2.296 117.997 115.700 0.002 0.000 2.552 5 S HA 0.174 4.645 4.470 0.002 0.000 0.314 5 S C -0.814 173.789 174.600 0.006 0.000 1.099 5 S CA -0.450 57.751 58.200 0.002 0.000 1.070 5 S CB 1.303 64.501 63.200 -0.003 0.000 0.998 5 S HN -0.135 8.176 8.310 0.002 0.000 0.474 6 S N 3.480 119.185 115.700 0.008 0.000 2.521 6 S HA 0.366 4.845 4.470 0.015 0.000 0.295 6 S C -0.774 173.836 174.600 0.017 0.000 1.098 6 S CA -0.160 58.048 58.200 0.014 0.000 0.999 6 S CB 1.371 64.580 63.200 0.015 0.000 1.034 6 S HN 0.379 8.693 8.310 0.007 0.000 0.483 7 G N 2.718 111.532 108.800 0.023 0.000 2.302 7 G HA2 -0.124 3.857 3.960 0.036 0.000 0.264 7 G HA3 -0.124 3.850 3.960 0.025 0.000 0.264 7 G C -2.960 171.962 174.900 0.037 0.000 1.335 7 G CA -0.525 44.594 45.100 0.030 0.000 0.982 7 G HN -0.105 8.200 8.290 0.025 0.000 0.473 8 V N 0.261 120.201 119.914 0.043 0.000 2.644 8 V HA 0.036 4.189 4.120 0.055 0.000 0.295 8 V C -0.332 175.768 176.094 0.009 0.000 1.053 8 V CA -0.794 61.535 62.300 0.047 0.000 0.987 8 V CB 1.227 33.100 31.823 0.083 0.000 1.006 8 V HN -0.035 8.182 8.190 0.044 0.000 0.472 9 L N 5.837 127.050 121.223 -0.016 0.000 2.200 9 L HA 0.165 4.473 4.340 -0.053 0.000 0.200 9 L C -0.261 176.530 176.870 -0.132 0.000 1.072 9 L CA 1.216 56.016 54.840 -0.066 0.000 0.787 9 L CB 0.753 42.767 42.059 -0.074 0.000 0.957 9 L HN 0.822 8.947 8.230 -0.000 0.105 0.459 10 K N -1.818 118.469 120.400 -0.188 0.000 2.395 10 K HA 0.247 4.386 4.320 -0.303 0.000 0.247 10 K C -2.467 173.990 176.600 -0.238 0.000 0.973 10 K CA -1.385 54.686 56.287 -0.360 0.000 0.828 10 K CB 3.044 35.058 32.500 -0.810 0.000 1.272 10 K HN -0.612 7.561 8.250 -0.129 0.000 0.439 11 Q N -1.213 118.444 119.800 -0.240 0.000 2.352 11 Q HA 0.906 5.350 4.340 -0.209 -0.229 0.270 11 Q C -1.632 174.135 176.000 -0.388 0.000 1.006 11 Q CA -1.306 54.359 55.803 -0.230 0.000 0.880 11 Q CB 3.663 32.434 28.738 0.055 0.000 1.392 11 Q HN 0.124 8.217 8.270 -0.294 0.000 0.401 12 G N 0.715 108.962 108.800 -0.921 0.000 2.399 12 G HA2 0.081 3.681 3.960 -0.600 0.000 0.293 12 G HA3 0.081 4.040 3.960 -0.001 0.000 0.293 12 G C -2.768 171.799 174.900 -0.556 0.000 1.427 12 G CA 0.255 44.977 45.100 -0.631 0.000 0.798 12 G HN -0.288 7.293 8.290 -1.182 0.000 0.511 13 Y N 0.282 120.678 120.300 0.160 0.000 2.452 13 Y HA 0.102 4.895 4.550 0.406 0.000 0.348 13 Y C -0.116 175.866 175.900 0.138 0.000 0.985 13 Y CA -0.100 58.178 58.100 0.298 0.000 1.214 13 Y CB -0.407 38.275 38.460 0.370 0.000 1.136 13 Y HN 0.117 8.570 8.280 0.288 0.000 0.523 14 M N 2.745 122.524 119.600 0.298 0.000 2.662 14 M HA 0.295 4.756 4.480 -0.031 0.000 0.310 14 M C -1.513 174.888 176.300 0.167 0.000 1.204 14 M CA -1.186 54.127 55.300 0.023 0.000 0.891 14 M CB 5.112 37.403 32.600 -0.514 0.000 1.732 14 M HN 0.558 9.140 8.290 0.487 0.000 0.467 15 M N 0.787 120.399 119.600 0.021 0.000 2.069 15 M HA 0.289 5.077 4.480 0.259 -0.153 0.349 15 M C -1.400 175.086 176.300 0.311 0.000 1.194 15 M CA -0.624 54.771 55.300 0.159 0.000 1.081 15 M CB 0.459 33.061 32.600 0.003 0.000 1.500 15 M HN 0.105 8.314 8.290 -0.135 0.000 0.438 16 K N 5.371 126.021 120.400 0.417 0.000 2.143 16 K HA 0.271 4.897 4.320 0.323 -0.112 0.272 16 K C -1.332 175.397 176.600 0.216 0.000 1.001 16 K CA -1.253 55.250 56.287 0.360 0.000 0.915 16 K CB 2.044 34.743 32.500 0.332 0.000 1.047 16 K HN -0.137 8.353 8.250 0.400 0.000 0.458 17 K N 7.452 127.808 120.400 -0.073 0.000 2.267 17 K HA 0.324 4.255 4.320 -0.929 -0.169 0.282 17 K C 0.193 176.592 176.600 -0.334 0.000 1.078 17 K CA -1.044 54.862 56.287 -0.635 0.000 0.903 17 K CB 1.038 32.966 32.500 -0.953 0.000 1.111 17 K HN 0.165 8.450 8.250 0.058 0.000 0.475 18 G N 7.130 115.758 108.800 -0.286 0.000 2.588 18 G HA2 -0.010 3.883 3.960 -0.112 0.000 0.297 18 G HA3 -0.010 3.873 3.960 -0.128 0.000 0.297 18 G C 0.203 175.007 174.900 -0.160 0.000 0.874 18 G CA -0.078 44.925 45.100 -0.162 0.000 1.607 18 G HN 0.159 8.247 8.290 -0.337 0.000 0.486 19 H N 8.231 127.170 119.070 -0.218 0.000 2.375 19 H HA -0.557 3.874 4.556 -0.208 0.000 0.289 19 H C 1.760 176.997 175.328 -0.151 0.000 1.121 19 H CA 3.861 59.795 56.048 -0.190 0.000 1.207 19 H CB 0.710 30.366 29.762 -0.176 0.000 1.355 19 H HN -0.082 8.176 8.280 -0.036 0.000 0.486 20 R N -1.409 119.084 120.500 -0.012 0.000 2.115 20 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 20 R C 0.974 177.216 176.300 -0.097 0.000 1.133 20 R CA 1.555 57.634 56.100 -0.036 0.000 0.935 20 R CB -0.002 30.280 30.300 -0.029 0.000 0.853 20 R HN -0.001 8.256 8.270 0.006 0.016 0.433 21 R N -1.619 118.803 120.500 -0.129 0.000 2.686 21 R HA 0.149 4.406 4.340 -0.139 0.000 0.286 21 R C -1.291 174.876 176.300 -0.222 0.000 0.969 21 R CA -1.045 54.967 56.100 -0.147 0.000 0.898 21 R CB 2.235 32.472 30.300 -0.105 0.000 1.183 21 R HN -0.117 8.003 8.270 -0.127 0.075 0.456 22 K N 3.688 123.953 120.400 -0.225 0.000 2.081 22 K HA -0.143 3.947 4.320 -0.383 0.000 0.230 22 K C -0.896 175.525 176.600 -0.298 0.000 1.199 22 K CA 0.253 56.366 56.287 -0.289 0.000 1.130 22 K CB -0.963 31.410 32.500 -0.212 0.000 1.386 22 K HN 0.345 8.487 8.250 -0.180 0.000 0.280 23 N N 1.874 120.332 118.700 -0.404 0.000 2.708 23 N HA 0.147 4.733 4.740 -0.257 0.000 0.257 23 N C -2.261 172.966 175.510 -0.472 0.000 1.373 23 N CA -1.159 51.697 53.050 -0.323 0.000 0.843 23 N CB 3.614 42.021 38.487 -0.133 0.000 1.503 23 N HN -0.192 7.879 8.380 -0.459 0.034 0.504 24 W N -0.761 120.524 121.300 -0.025 0.000 2.573 24 W HA 0.455 5.244 4.660 -0.024 -0.144 0.326 24 W C -0.481 176.040 176.519 0.003 0.000 1.049 24 W CA -1.298 56.035 57.345 -0.019 0.000 1.220 24 W CB 2.918 32.360 29.460 -0.030 0.000 1.373 24 W HN 0.061 8.310 8.180 0.115 0.000 0.507 25 T N 0.069 114.789 114.554 0.277 0.000 3.011 25 T HA 0.333 4.779 4.350 0.161 0.000 0.303 25 T C -0.959 173.869 174.700 0.213 0.000 0.997 25 T CA -1.207 61.006 62.100 0.187 0.000 1.007 25 T CB 2.585 71.528 68.868 0.125 0.000 1.017 25 T HN 0.136 8.577 8.240 0.334 0.000 0.443 26 E N 7.317 127.620 120.200 0.172 0.000 2.529 26 E HA -0.317 4.293 4.350 0.222 -0.127 0.259 26 E C -0.662 176.102 176.600 0.272 0.000 0.966 26 E CA 1.433 57.948 56.400 0.193 0.000 0.937 26 E CB 0.334 30.081 29.700 0.078 0.000 0.923 26 E HN 0.419 8.858 8.360 0.132 0.000 0.468 27 R N 4.298 125.048 120.500 0.416 0.000 2.604 27 R HA 0.352 5.134 4.340 0.441 -0.177 0.270 27 R C -1.447 175.236 176.300 0.638 0.000 1.052 27 R CA -1.577 54.803 56.100 0.467 0.000 0.902 27 R CB 4.203 34.706 30.300 0.339 0.000 1.233 27 R HN 0.671 9.107 8.270 0.448 0.103 0.455 28 W N 3.676 125.207 121.300 0.385 0.000 2.170 28 W HA -0.010 4.975 4.660 0.304 -0.143 0.336 28 W C -1.565 175.086 176.519 0.221 0.000 1.283 28 W CA 0.731 58.254 57.345 0.296 0.000 1.224 28 W CB 1.633 31.200 29.460 0.178 0.000 1.132 28 W HN 0.207 8.683 8.180 0.676 0.109 0.571 29 F N 2.733 122.428 119.950 -0.423 0.000 2.551 29 F HA 0.162 4.876 4.527 0.131 -0.108 0.316 29 F C -1.406 174.296 175.800 -0.163 0.000 1.089 29 F CA -0.853 57.068 58.000 -0.132 0.000 0.915 29 F CB 4.126 43.032 39.000 -0.157 0.000 1.186 29 F HN -0.042 7.727 8.300 -0.885 0.000 0.456 30 V N 3.644 123.728 119.914 0.284 0.000 2.289 30 V HA 0.268 4.625 4.120 0.176 -0.132 0.272 30 V C -1.545 174.715 176.094 0.276 0.000 1.026 30 V CA -0.953 61.507 62.300 0.266 0.000 0.807 30 V CB 1.028 33.064 31.823 0.354 0.000 1.044 30 V HN 1.150 9.420 8.190 0.312 0.107 0.443 31 L N 9.450 130.832 121.223 0.265 0.000 2.485 31 L HA 0.174 4.670 4.340 0.260 0.000 0.279 31 L C -1.852 175.076 176.870 0.097 0.000 1.124 31 L CA -0.183 54.778 54.840 0.202 0.000 0.888 31 L CB -0.642 41.483 42.059 0.110 0.000 1.217 31 L HN 0.163 8.543 8.230 0.251 0.000 0.464 32 K N 8.567 129.030 120.400 0.104 0.000 2.090 32 K HA 0.430 4.788 4.320 0.063 0.000 0.250 32 K C -0.359 176.269 176.600 0.046 0.000 1.004 32 K CA -2.053 54.277 56.287 0.072 0.000 0.919 32 K CB -0.095 32.454 32.500 0.081 0.000 1.045 32 K HN 0.180 8.427 8.250 0.127 0.079 0.471 33 P HA -0.059 4.371 4.420 0.016 0.000 0.221 33 P C -1.146 176.173 177.300 0.032 0.000 1.150 33 P CA 1.793 64.908 63.100 0.025 0.000 0.800 33 P CB 0.262 31.974 31.700 0.020 0.000 0.787 34 N N -3.828 114.894 118.700 0.037 0.000 2.377 34 N HA 0.218 4.980 4.740 0.036 0.000 0.259 34 N C -1.554 173.979 175.510 0.038 0.000 1.332 34 N CA -0.638 52.434 53.050 0.037 0.000 0.877 34 N CB 1.257 39.766 38.487 0.036 0.000 1.299 34 N HN 0.053 8.427 8.380 0.041 0.030 0.501 35 I N -2.842 117.753 120.570 0.042 0.000 2.959 35 I HA 0.145 4.535 4.170 0.021 -0.208 0.309 35 I C -2.841 173.310 176.117 0.057 0.000 1.604 35 I CA -0.224 61.099 61.300 0.038 0.000 0.932 35 I CB 3.914 41.941 38.000 0.044 0.000 1.334 35 I HN -0.926 7.204 8.210 0.046 0.108 0.590 36 I N 0.486 121.085 120.570 0.048 0.000 2.563 36 I HA 0.345 4.765 4.170 0.157 -0.156 0.281 36 I C -1.769 174.423 176.117 0.125 0.000 1.110 36 I CA -0.524 60.840 61.300 0.107 0.000 1.073 36 I CB 2.684 40.740 38.000 0.094 0.000 1.215 36 I HN -0.207 8.012 8.210 0.014 0.000 0.460 37 S N 6.421 122.216 115.700 0.159 0.000 2.687 37 S HA 0.780 5.455 4.470 0.084 -0.154 0.283 37 S C -1.584 173.062 174.600 0.077 0.000 1.170 37 S CA -2.405 55.838 58.200 0.071 0.000 1.008 37 S CB 2.469 65.654 63.200 -0.025 0.000 1.026 37 S HN 0.061 8.483 8.310 0.186 0.000 0.541 38 Y N -1.078 118.976 120.300 -0.411 0.000 2.330 38 Y HA 0.578 4.943 4.550 -0.482 -0.104 0.324 38 Y C -2.468 173.167 175.900 -0.441 0.000 1.093 38 Y CA -2.552 55.198 58.100 -0.583 0.000 1.103 38 Y CB 0.669 38.476 38.460 -1.088 0.000 1.183 38 Y HN -0.205 7.656 8.280 -0.697 0.000 0.433 39 Y N 1.464 121.745 120.300 -0.031 0.000 2.457 39 Y HA 0.145 4.632 4.550 -0.104 0.000 0.333 39 Y C 0.859 176.845 175.900 0.142 0.000 1.119 39 Y CA -0.918 57.199 58.100 0.029 0.000 1.143 39 Y CB 2.141 40.669 38.460 0.114 0.000 1.230 39 Y HN -0.273 8.250 8.280 0.406 0.000 0.469 40 V N -0.159 119.900 119.914 0.241 0.000 2.313 40 V HA -0.435 3.810 4.120 0.209 0.000 0.253 40 V C 0.461 176.746 176.094 0.317 0.000 1.070 40 V CA 4.275 66.710 62.300 0.225 0.000 1.057 40 V CB -0.150 31.762 31.823 0.148 0.000 0.653 40 V HN 0.060 8.360 8.190 0.184 0.000 0.450 41 S N -3.840 112.043 115.700 0.305 0.000 2.851 41 S HA 0.065 4.865 4.470 0.549 0.000 0.313 41 S C -0.809 173.786 174.600 -0.008 0.000 1.163 41 S CA -1.342 57.033 58.200 0.292 0.000 0.850 41 S CB 2.628 65.913 63.200 0.143 0.000 1.245 41 S HN -0.695 7.766 8.310 0.262 0.007 0.558 42 E N -0.934 118.929 120.200 -0.562 0.000 2.296 42 E HA 0.072 2.649 4.350 -2.954 0.000 0.196 42 E C -0.946 175.165 176.600 -0.815 0.000 1.143 42 E CA 0.550 55.911 56.400 -1.730 0.000 1.145 42 E CB -1.326 26.901 29.700 -2.455 0.000 1.215 42 E HN 0.299 8.518 8.360 -0.235 0.000 0.447 43 D N -0.235 119.909 120.400 -0.426 0.000 2.380 43 D HA 0.020 4.492 4.640 -0.279 0.000 0.212 43 D C -0.165 175.958 176.300 -0.294 0.000 1.021 43 D CA 0.615 54.449 54.000 -0.276 0.000 0.884 43 D CB 1.069 41.780 40.800 -0.148 0.000 1.001 43 D HN -0.440 7.622 8.370 -0.305 0.125 0.506 44 L N -4.075 116.914 121.223 -0.391 0.000 3.598 44 L HA -0.416 2.967 4.340 -1.594 0.000 0.422 44 L C -0.628 176.034 176.870 -0.346 0.000 1.262 44 L CA 0.675 55.043 54.840 -0.787 0.000 0.889 44 L CB -2.842 38.778 42.059 -0.733 0.000 1.857 44 L HN -0.490 7.566 8.230 -0.290 0.000 0.858 45 K N -2.757 117.591 120.400 -0.086 0.000 2.344 45 K HA 0.126 4.439 4.320 -0.013 0.000 0.200 45 K C -0.088 176.576 176.600 0.107 0.000 1.132 45 K CA 0.299 56.591 56.287 0.008 0.000 0.935 45 K CB 1.234 33.729 32.500 -0.009 0.000 1.089 45 K HN 0.056 8.279 8.250 -0.046 0.000 0.496 46 D N 1.472 121.971 120.400 0.164 0.000 2.479 46 D HA 0.183 4.879 4.640 0.095 0.000 0.247 46 D C -1.788 174.606 176.300 0.158 0.000 1.119 46 D CA -0.492 53.588 54.000 0.134 0.000 0.922 46 D CB 0.144 40.991 40.800 0.079 0.000 1.014 46 D HN -0.083 8.386 8.370 0.164 0.000 0.510 47 K N 2.963 123.425 120.400 0.102 0.000 2.355 47 K HA -0.190 3.679 4.320 -0.751 0.000 0.270 47 K C -0.359 176.012 176.600 -0.381 0.000 1.003 47 K CA 1.168 57.257 56.287 -0.330 0.000 0.957 47 K CB 0.336 32.656 32.500 -0.301 0.000 0.939 47 K HN 0.303 8.639 8.250 0.143 0.000 0.482 48 K N 3.376 123.347 120.400 -0.714 0.000 2.306 48 K HA 0.205 4.343 4.320 -0.304 0.000 0.200 48 K C -0.232 175.979 176.600 -0.647 0.000 1.083 48 K CA 0.019 55.925 56.287 -0.635 0.000 0.959 48 K CB 1.771 33.860 32.500 -0.684 0.000 0.994 48 K HN 0.095 7.701 8.250 -1.074 0.000 0.492 49 G N -1.181 106.950 108.800 -1.114 0.000 2.441 49 G HA2 0.167 4.047 3.960 -0.133 0.000 0.294 49 G HA3 0.167 4.277 3.960 0.251 0.000 0.294 49 G C -3.447 171.400 174.900 -0.089 0.000 1.393 49 G CA 0.300 45.235 45.100 -0.275 0.000 0.796 49 G HN -0.743 6.529 8.290 -1.696 0.000 0.494 50 D N -1.617 118.881 120.400 0.163 0.000 2.879 50 D HA 0.243 5.064 4.640 0.086 -0.129 0.236 50 D C -1.141 175.198 176.300 0.064 0.000 1.171 50 D CA -1.389 52.668 54.000 0.094 0.000 0.868 50 D CB 3.047 43.863 40.800 0.026 0.000 1.598 50 D HN -0.054 8.445 8.370 0.216 0.000 0.497 51 I N 2.333 122.836 120.570 -0.113 0.000 2.310 51 I HA 0.089 4.095 4.170 -0.273 0.000 0.287 51 I C -0.845 175.208 176.117 -0.106 0.000 1.073 51 I CA -0.936 60.178 61.300 -0.310 0.000 1.216 51 I CB -0.329 37.231 38.000 -0.734 0.000 1.415 51 I HN 0.428 8.481 8.210 -0.066 0.118 0.480 52 L N 7.268 128.484 121.223 -0.012 0.000 2.742 52 L HA -0.188 4.170 4.340 0.030 0.000 0.275 52 L C -0.415 176.469 176.870 0.022 0.000 1.141 52 L CA 0.026 54.885 54.840 0.032 0.000 0.987 52 L CB -1.238 40.869 42.059 0.080 0.000 1.319 52 L HN -0.036 8.207 8.230 0.022 0.000 0.478 53 L N 2.833 124.062 121.223 0.009 0.000 2.439 53 L HA -0.077 4.249 4.340 -0.024 0.000 0.269 53 L C -0.789 176.091 176.870 0.016 0.000 1.179 53 L CA 0.699 55.538 54.840 -0.000 0.000 0.828 53 L CB 0.863 42.926 42.059 0.008 0.000 1.106 53 L HN -0.422 7.816 8.230 0.013 0.000 0.467 54 D N -0.834 119.558 120.400 -0.014 0.000 2.720 54 D HA 0.023 4.671 4.640 0.013 0.000 0.239 54 D C 0.053 176.311 176.300 -0.070 0.000 1.218 54 D CA -1.003 52.989 54.000 -0.013 0.000 0.748 54 D CB 2.206 43.028 40.800 0.038 0.000 1.387 54 D HN -0.424 7.922 8.370 -0.040 0.000 0.438 55 E N -0.228 119.944 120.200 -0.048 0.000 2.200 55 E HA -0.535 3.787 4.350 -0.046 0.000 0.211 55 E C -0.546 175.973 176.600 -0.136 0.000 1.048 55 E CA 2.765 59.125 56.400 -0.067 0.000 0.851 55 E CB -1.106 28.565 29.700 -0.049 0.000 0.747 55 E HN 0.469 8.820 8.360 -0.015 0.000 0.462 56 N N -0.817 117.732 118.700 -0.252 0.000 2.084 56 N HA -0.189 4.359 4.740 -0.320 0.000 0.190 56 N C 0.777 176.070 175.510 -0.362 0.000 1.030 56 N CA 0.966 53.746 53.050 -0.451 0.000 0.849 56 N CB 0.263 38.038 38.487 -1.185 0.000 1.012 56 N HN -0.339 7.930 8.380 -0.225 -0.024 0.423 57 c N -0.977 117.436 118.600 -0.312 0.000 2.657 57 c HA -0.051 4.602 4.570 -0.190 -0.197 0.420 57 c C -0.516 173.486 174.090 -0.146 0.000 1.323 57 c CA 1.699 57.914 56.329 -0.190 0.000 1.894 57 c CB -1.103 41.333 42.510 -0.123 0.000 2.681 57 c HN 0.165 8.499 8.230 -0.319 -0.296 0.613 58 C N 0.291 119.510 119.300 -0.135 0.000 3.321 58 C HA 0.352 4.674 4.460 -0.231 0.000 0.329 58 C C -2.577 172.321 174.990 -0.153 0.000 1.394 58 C CA -1.893 57.008 59.018 -0.195 0.000 1.291 58 C CB 2.541 30.148 27.740 -0.221 0.000 1.606 58 C HN 0.434 8.600 8.230 -0.107 0.000 0.463 59 V N 0.801 120.576 119.914 -0.231 0.000 2.715 59 V HA 0.587 4.834 4.120 -0.005 -0.130 0.310 59 V C -1.612 174.438 176.094 -0.073 0.000 1.054 59 V CA -2.023 60.222 62.300 -0.092 0.000 0.928 59 V CB 2.759 34.541 31.823 -0.069 0.000 1.007 59 V HN 0.207 8.131 8.190 -0.444 0.000 0.437 60 E N 6.721 126.939 120.200 0.030 0.000 2.367 60 E HA 0.506 4.872 4.350 0.026 0.000 0.273 60 E C -1.959 174.700 176.600 0.098 0.000 0.903 60 E CA -1.791 54.635 56.400 0.044 0.000 0.764 60 E CB 2.990 32.709 29.700 0.032 0.000 1.252 60 E HN 0.677 9.088 8.360 0.085 0.000 0.446 61 S N 1.166 116.915 115.700 0.082 0.000 2.513 61 S HA 0.134 4.693 4.470 0.148 0.000 0.276 61 S C -0.378 174.269 174.600 0.077 0.000 1.254 61 S CA -0.379 57.879 58.200 0.097 0.000 1.053 61 S CB 0.750 63.991 63.200 0.068 0.000 0.958 61 S HN 0.334 8.681 8.310 0.061 0.000 0.491 62 L N 4.069 125.341 121.223 0.082 0.000 2.334 62 L HA 0.546 4.913 4.340 0.046 0.000 0.272 62 L C -1.499 175.394 176.870 0.037 0.000 1.020 62 L CA -3.179 51.692 54.840 0.052 0.000 0.812 62 L CB 1.174 43.260 42.059 0.044 0.000 1.264 62 L HN 0.314 8.509 8.230 0.111 0.102 0.439 63 P HA -0.015 4.417 4.420 0.019 0.000 0.296 63 P C -1.667 175.642 177.300 0.015 0.000 1.295 63 P CA -0.866 62.246 63.100 0.020 0.000 0.754 63 P CB 0.511 32.222 31.700 0.019 0.000 1.311 64 D N -1.897 118.509 120.400 0.010 0.000 2.249 64 D HA 0.116 4.833 4.640 -0.004 -0.079 0.246 64 D C -0.821 175.488 176.300 0.015 0.000 1.114 64 D CA 0.341 54.343 54.000 0.004 0.000 0.854 64 D CB 0.410 41.210 40.800 -0.001 0.000 1.132 64 D HN -0.009 8.367 8.370 0.010 0.000 0.461 65 K N 1.872 122.287 120.400 0.024 0.000 2.495 65 K HA 0.199 4.537 4.320 0.031 0.000 0.268 65 K C -1.124 175.515 176.600 0.064 0.000 1.008 65 K CA -1.440 54.873 56.287 0.044 0.000 0.882 65 K CB 2.862 35.397 32.500 0.059 0.000 1.443 65 K HN -0.498 7.762 8.250 0.016 0.000 0.447 66 D N -0.599 119.842 120.400 0.069 0.000 2.739 66 D HA -0.328 4.349 4.640 0.061 0.000 0.230 66 D C -0.047 176.294 176.300 0.068 0.000 1.167 66 D CA 1.064 55.116 54.000 0.087 0.000 0.640 66 D CB -0.795 40.105 40.800 0.167 0.000 1.045 66 D HN 0.533 8.935 8.370 0.053 0.000 0.421 67 G N -6.042 102.777 108.800 0.033 0.000 2.314 67 G HA2 -0.467 3.495 3.960 0.004 0.000 0.292 67 G HA3 -0.467 3.501 3.960 0.013 0.000 0.292 67 G C -0.951 173.938 174.900 -0.018 0.000 1.059 67 G CA 0.392 45.497 45.100 0.009 0.000 0.982 67 G HN 0.143 8.426 8.290 0.029 0.024 0.505 68 K N -0.962 119.419 120.400 -0.032 0.000 2.295 68 K HA 0.313 4.555 4.320 -0.129 0.000 0.239 68 K C -1.585 174.965 176.600 -0.083 0.000 0.991 68 K CA -1.807 54.419 56.287 -0.102 0.000 0.845 68 K CB 3.478 35.877 32.500 -0.168 0.000 1.197 68 K HN -0.017 8.133 8.250 -0.008 0.096 0.441 69 K N -1.517 118.818 120.400 -0.109 0.000 2.426 69 K HA 0.348 4.641 4.320 -0.046 0.000 0.251 69 K C -0.577 175.981 176.600 -0.070 0.000 0.941 69 K CA -0.990 55.257 56.287 -0.068 0.000 0.808 69 K CB 2.377 34.848 32.500 -0.048 0.000 1.265 69 K HN 0.269 8.425 8.250 -0.156 0.000 0.432 70 C N -2.545 116.738 119.300 -0.028 0.000 4.209 70 C HA -0.427 4.049 4.460 0.026 0.000 0.305 70 C C -1.024 173.978 174.990 0.021 0.000 1.339 70 C CA 0.353 59.376 59.018 0.007 0.000 2.062 70 C CB -1.516 26.230 27.740 0.011 0.000 1.307 70 C HN 0.595 8.814 8.230 -0.018 0.000 0.706 71 L N -2.316 118.903 121.223 -0.007 0.000 2.399 71 L HA 0.052 4.295 4.340 -0.162 0.000 0.266 71 L C -1.078 175.843 176.870 0.086 0.000 1.114 71 L CA -0.019 54.788 54.840 -0.055 0.000 0.804 71 L CB 1.576 43.586 42.059 -0.083 0.000 1.146 71 L HN -0.192 8.034 8.230 -0.007 0.000 0.451 72 F N -1.423 118.489 119.950 -0.063 0.000 2.668 72 F HA 0.746 5.356 4.527 -0.019 -0.094 0.309 72 F C -2.987 172.805 175.800 -0.014 0.000 1.117 72 F CA -1.964 56.013 58.000 -0.039 0.000 0.951 72 F CB 3.376 42.341 39.000 -0.059 0.000 1.323 72 F HN -0.061 7.964 8.300 -0.458 0.000 0.451 73 L N -0.995 120.328 121.223 0.166 0.000 2.424 73 L HA 0.634 5.059 4.340 -0.023 -0.099 0.258 73 L C -2.538 174.435 176.870 0.171 0.000 0.995 73 L CA -1.344 53.548 54.840 0.086 0.000 0.821 73 L CB 4.731 46.815 42.059 0.041 0.000 1.383 73 L HN 0.374 8.757 8.230 0.256 0.000 0.410 74 V N 2.513 122.523 119.914 0.160 0.000 2.459 74 V HA 0.521 4.828 4.120 0.089 -0.132 0.295 74 V C -1.739 174.422 176.094 0.111 0.000 1.029 74 V CA -2.162 60.215 62.300 0.127 0.000 0.874 74 V CB 1.266 33.165 31.823 0.126 0.000 0.985 74 V HN 1.021 9.196 8.190 0.159 0.111 0.438 75 K N 7.572 128.002 120.400 0.050 0.000 2.293 75 K HA 0.374 4.738 4.320 0.073 0.000 0.267 75 K C -1.621 174.982 176.600 0.005 0.000 1.010 75 K CA -1.230 55.081 56.287 0.039 0.000 0.875 75 K CB 1.109 33.617 32.500 0.013 0.000 1.106 75 K HN 0.497 8.758 8.250 0.017 0.000 0.450 76 c N 4.849 123.476 118.600 0.046 0.000 2.564 76 c HA 0.175 4.686 4.570 -0.097 0.000 0.381 76 c C 0.515 174.628 174.090 0.039 0.000 1.297 76 c CA 0.756 57.089 56.329 0.008 0.000 1.846 76 c CB 2.213 44.781 42.510 0.096 0.000 2.198 76 c HN -0.088 8.200 8.230 0.098 0.000 0.507 77 F N 0.319 120.293 119.950 0.040 0.000 2.054 77 F HA -0.428 4.113 4.527 0.023 0.000 0.294 77 F C 0.995 176.812 175.800 0.029 0.000 1.126 77 F CA 3.706 61.724 58.000 0.030 0.000 1.226 77 F CB 0.295 39.312 39.000 0.028 0.000 0.947 77 F HN 0.626 8.884 8.300 -0.070 0.000 0.509 78 D N -5.615 114.941 120.400 0.260 0.000 2.415 78 D HA 0.070 4.779 4.640 0.115 0.000 0.269 78 D C -0.669 175.689 176.300 0.097 0.000 1.099 78 D CA 0.227 54.309 54.000 0.137 0.000 0.865 78 D CB 1.153 42.011 40.800 0.096 0.000 1.359 78 D HN 0.146 8.699 8.370 0.306 0.000 0.506 79 K N 0.209 120.692 120.400 0.139 0.000 2.126 79 K HA 0.198 4.540 4.320 0.037 0.000 0.257 79 K C -1.163 175.536 176.600 0.165 0.000 1.007 79 K CA 0.190 56.556 56.287 0.132 0.000 0.928 79 K CB 1.084 33.732 32.500 0.247 0.000 1.013 79 K HN -0.257 8.106 8.250 0.188 0.000 0.473 80 T N -3.072 111.528 114.554 0.077 0.000 2.896 80 T HA 0.523 5.132 4.350 0.239 -0.116 0.297 80 T C -1.287 173.422 174.700 0.014 0.000 1.108 80 T CA -1.588 60.584 62.100 0.119 0.000 1.004 80 T CB 3.078 71.956 68.868 0.016 0.000 1.159 80 T HN -0.112 8.076 8.240 -0.088 0.000 0.499 81 F N -0.151 119.789 119.950 -0.017 0.000 2.730 81 F HA 0.326 4.818 4.527 -0.058 0.000 0.335 81 F C -1.977 173.794 175.800 -0.048 0.000 1.212 81 F CA -0.498 57.480 58.000 -0.038 0.000 1.016 81 F CB 3.672 42.657 39.000 -0.025 0.000 1.290 81 F HN 0.262 8.736 8.300 0.290 0.000 0.495 82 E N 5.589 125.803 120.200 0.023 0.000 2.109 82 E HA 0.257 4.576 4.350 -0.051 0.000 0.278 82 E C -1.920 174.649 176.600 -0.052 0.000 0.954 82 E CA -0.731 55.652 56.400 -0.028 0.000 0.779 82 E CB 1.351 31.036 29.700 -0.026 0.000 1.093 82 E HN 0.397 8.726 8.360 -0.052 0.000 0.401 83 I N 5.784 126.125 120.570 -0.382 0.000 2.740 83 I HA 0.500 4.718 4.170 -0.115 -0.118 0.303 83 I C -1.938 173.568 176.117 -1.018 0.000 1.044 83 I CA -1.373 59.560 61.300 -0.612 0.000 1.064 83 I CB 4.460 41.923 38.000 -0.895 0.000 1.249 83 I HN -0.061 7.803 8.210 -0.577 0.000 0.433 84 S N 1.252 116.501 115.700 -0.751 0.000 2.500 84 S HA 0.390 4.395 4.470 -0.775 0.000 0.301 84 S C -1.624 172.703 174.600 -0.456 0.000 1.092 84 S CA -2.179 55.531 58.200 -0.816 0.000 1.030 84 S CB 2.030 64.372 63.200 -1.431 0.000 1.031 84 S HN 0.610 8.530 8.310 -0.468 0.109 0.483 85 A N 6.873 129.569 122.820 -0.208 0.000 2.269 85 A HA 0.390 4.657 4.320 -0.088 0.000 0.319 85 A C -1.263 176.261 177.584 -0.100 0.000 1.110 85 A CA -1.238 50.765 52.037 -0.055 0.000 0.847 85 A CB 1.734 20.799 19.000 0.108 0.000 1.161 85 A HN -0.402 7.636 8.150 -0.187 0.000 0.497 86 S N -1.257 114.419 115.700 -0.040 0.000 2.355 86 S HA -0.110 4.316 4.470 -0.072 0.000 0.216 86 S C -0.071 174.519 174.600 -0.016 0.000 1.037 86 S CA 1.462 59.643 58.200 -0.032 0.000 0.955 86 S CB 0.113 63.322 63.200 0.015 0.000 0.877 86 S HN 0.254 8.562 8.310 -0.002 0.000 0.488 87 D N -2.378 118.031 120.400 0.015 0.000 2.585 87 D HA 0.268 4.909 4.640 0.002 0.000 0.254 87 D C -0.233 176.082 176.300 0.025 0.000 1.067 87 D CA -1.308 52.702 54.000 0.016 0.000 1.090 87 D CB 1.844 42.658 40.800 0.024 0.000 1.408 87 D HN -0.562 7.830 8.370 0.036 0.000 0.554 88 K N -0.367 120.044 120.400 0.018 0.000 2.097 88 K HA -0.332 4.000 4.320 0.019 0.000 0.206 88 K C 1.925 178.539 176.600 0.022 0.000 1.049 88 K CA 3.740 60.038 56.287 0.018 0.000 0.933 88 K CB -0.006 32.499 32.500 0.009 0.000 0.717 88 K HN 0.301 8.559 8.250 0.013 0.000 0.442 89 K N 0.020 120.435 120.400 0.026 0.000 1.978 89 K HA -0.303 4.022 4.320 0.008 0.000 0.214 89 K C 2.078 178.708 176.600 0.049 0.000 1.049 89 K CA 3.438 59.740 56.287 0.024 0.000 0.939 89 K CB -0.991 31.524 32.500 0.025 0.000 0.721 89 K HN 0.191 8.441 8.250 0.024 0.015 0.441 90 K N -1.818 118.643 120.400 0.102 0.000 1.978 90 K HA -0.284 4.191 4.320 0.258 0.000 0.214 90 K C 2.308 179.057 176.600 0.248 0.000 1.049 90 K CA 3.355 59.788 56.287 0.243 0.000 0.939 90 K CB -0.724 31.926 32.500 0.251 0.000 0.721 90 K HN -0.175 8.127 8.250 0.086 0.000 0.441 91 K N -1.152 119.313 120.400 0.108 0.000 2.030 91 K HA -0.502 3.783 4.320 -0.058 0.000 0.222 91 K C 2.081 178.644 176.600 -0.063 0.000 1.056 91 K CA 3.481 59.774 56.287 0.009 0.000 0.957 91 K CB -0.471 32.060 32.500 0.053 0.000 0.727 91 K HN -0.501 7.806 8.250 0.094 0.000 0.452 92 Q N -1.268 118.523 119.800 -0.016 0.000 1.942 92 Q HA -0.310 3.999 4.340 -0.052 0.000 0.203 92 Q C 2.207 178.180 176.000 -0.044 0.000 0.987 92 Q CA 3.457 59.239 55.803 -0.035 0.000 0.844 92 Q CB -0.140 28.586 28.738 -0.020 0.000 0.911 92 Q HN -0.204 8.071 8.270 0.009 0.000 0.423 93 E N -1.024 119.151 120.200 -0.042 0.000 2.236 93 E HA -0.427 3.855 4.350 -0.114 0.000 0.205 93 E C 2.847 179.336 176.600 -0.185 0.000 1.028 93 E CA 3.027 59.359 56.400 -0.114 0.000 0.827 93 E CB -0.567 29.053 29.700 -0.133 0.000 0.735 93 E HN 0.012 8.360 8.360 -0.019 0.000 0.470 94 W N -0.700 120.470 121.300 -0.218 0.000 2.474 94 W HA -0.223 4.308 4.660 -0.216 0.000 0.319 94 W C 2.065 178.395 176.519 -0.315 0.000 1.165 94 W CA 3.684 60.853 57.345 -0.294 0.000 1.356 94 W CB 0.186 29.378 29.460 -0.447 0.000 1.172 94 W HN 0.205 8.222 8.180 0.095 0.220 0.478 95 I N -1.113 119.364 120.570 -0.155 0.000 2.181 95 I HA -0.752 3.295 4.170 -0.204 0.000 0.247 95 I C 2.398 178.501 176.117 -0.025 0.000 1.081 95 I CA 4.309 65.511 61.300 -0.164 0.000 1.340 95 I CB -0.533 37.361 38.000 -0.177 0.000 1.036 95 I HN 0.158 8.225 8.210 -0.239 0.000 0.417 96 Q N -1.370 118.410 119.800 -0.034 0.000 2.030 96 Q HA -0.430 3.919 4.340 0.015 0.000 0.204 96 Q C 2.748 178.734 176.000 -0.024 0.000 0.986 96 Q CA 3.787 59.577 55.803 -0.021 0.000 0.843 96 Q CB -0.558 28.145 28.738 -0.059 0.000 0.904 96 Q HN 0.489 8.714 8.270 -0.060 0.009 0.420 97 A N 0.673 123.448 122.820 -0.075 0.000 1.877 97 A HA -0.161 4.106 4.320 -0.087 0.000 0.216 97 A C 2.727 180.298 177.584 -0.022 0.000 1.186 97 A CA 2.939 54.921 52.037 -0.091 0.000 0.620 97 A CB -0.698 18.181 19.000 -0.201 0.000 0.822 97 A HN -0.726 7.290 8.150 -0.108 0.070 0.443 98 I N -1.355 119.222 120.570 0.011 0.000 2.163 98 I HA -0.690 3.509 4.170 0.049 0.000 0.243 98 I C 1.679 177.842 176.117 0.076 0.000 1.085 98 I CA 5.111 66.439 61.300 0.047 0.000 1.347 98 I CB -0.327 37.702 38.000 0.047 0.000 1.044 98 I HN 0.225 8.435 8.210 -0.001 0.000 0.408 99 H N 0.187 119.248 119.070 -0.015 0.000 2.319 99 H HA -0.499 4.061 4.556 0.007 0.000 0.299 99 H C 2.216 177.555 175.328 0.018 0.000 1.092 99 H CA 3.675 59.723 56.048 -0.000 0.000 1.302 99 H CB 0.594 30.351 29.762 -0.008 0.000 1.373 99 H HN 0.288 8.543 8.280 0.137 0.107 0.497 100 S N -0.400 115.380 115.700 0.135 0.000 2.368 100 S HA -0.309 4.176 4.470 0.025 0.000 0.225 100 S C 2.003 176.644 174.600 0.069 0.000 1.030 100 S CA 3.533 61.757 58.200 0.039 0.000 0.999 100 S CB -1.142 62.027 63.200 -0.050 0.000 0.844 100 S HN -0.089 8.284 8.310 0.105 0.000 0.459 101 T N 5.293 119.878 114.554 0.052 0.000 2.737 101 T HA -0.412 3.955 4.350 0.028 0.000 0.269 101 T C 1.899 176.642 174.700 0.072 0.000 1.040 101 T CA 4.972 67.099 62.100 0.045 0.000 1.142 101 T CB -0.148 68.739 68.868 0.031 0.000 0.861 101 T HN -0.053 8.104 8.240 0.042 0.108 0.456 102 I N 0.174 120.801 120.570 0.094 0.000 2.233 102 I HA -0.497 3.705 4.170 0.053 0.000 0.243 102 I C 1.570 177.759 176.117 0.121 0.000 1.093 102 I CA 3.842 65.192 61.300 0.084 0.000 1.380 102 I CB 0.030 38.066 38.000 0.061 0.000 1.067 102 I HN -0.626 7.635 8.210 0.106 0.012 0.413 103 H N 1.329 120.432 119.070 0.056 0.000 2.362 103 H HA -0.442 4.137 4.556 0.039 0.000 0.294 103 H C 2.074 177.411 175.328 0.015 0.000 1.113 103 H CA 3.982 60.050 56.048 0.034 0.000 1.253 103 H CB 0.132 29.901 29.762 0.013 0.000 1.363 103 H HN -0.581 7.861 8.280 0.270 0.000 0.494 104 L N -2.878 118.509 121.223 0.272 0.000 2.081 104 L HA -0.422 4.067 4.340 0.249 0.000 0.212 104 L C 2.173 179.102 176.870 0.098 0.000 1.080 104 L CA 2.883 57.830 54.840 0.179 0.000 0.754 104 L CB -0.386 41.727 42.059 0.090 0.000 0.893 104 L HN -0.471 7.885 8.230 0.220 0.006 0.433 105 L N -4.864 116.399 121.223 0.067 0.000 2.217 105 L HA -0.295 4.067 4.340 0.037 0.000 0.211 105 L C 1.028 177.903 176.870 0.008 0.000 1.107 105 L CA 1.845 56.706 54.840 0.035 0.000 0.783 105 L CB -0.336 41.742 42.059 0.031 0.000 0.919 105 L HN 0.161 8.302 8.230 0.078 0.135 0.442 106 K N -2.404 117.979 120.400 -0.028 0.000 2.057 106 K HA -0.382 3.905 4.320 -0.054 0.000 0.207 106 K C 2.214 178.773 176.600 -0.067 0.000 1.049 106 K CA 2.463 58.700 56.287 -0.084 0.000 0.931 106 K CB -0.238 32.138 32.500 -0.208 0.000 0.714 106 K HN -0.552 7.540 8.250 -0.018 0.147 0.440 107 L N -3.217 117.979 121.223 -0.046 0.000 1.997 107 L HA -0.269 4.057 4.340 -0.024 0.000 0.216 107 L C 1.507 178.378 176.870 0.001 0.000 1.074 107 L CA 1.964 56.801 54.840 -0.006 0.000 0.763 107 L CB -0.449 41.639 42.059 0.049 0.000 0.890 107 L HN -0.713 7.500 8.230 -0.029 0.000 0.434 108 G N -2.525 106.281 108.800 0.011 0.000 3.005 108 G HA2 0.159 4.125 3.960 0.010 0.000 0.342 108 G HA3 0.159 4.129 3.960 0.018 0.000 0.342 108 G C -1.796 173.112 174.900 0.013 0.000 1.101 108 G CA -0.665 44.443 45.100 0.013 0.000 1.225 108 G HN -0.435 7.865 8.290 0.017 0.000 0.462 109 S N 3.857 119.563 115.700 0.009 0.000 2.474 109 S HA 0.135 4.619 4.470 0.022 0.000 0.321 109 S C 0.158 174.769 174.600 0.018 0.000 1.080 109 S CA -0.766 57.444 58.200 0.015 0.000 1.106 109 S CB 1.264 64.470 63.200 0.010 0.000 0.984 109 S HN -0.252 8.061 8.310 0.004 0.000 0.464 110 S N 4.604 120.318 115.700 0.023 0.000 2.475 110 S HA 0.142 4.622 4.470 0.017 0.000 0.298 110 S C 0.243 174.857 174.600 0.024 0.000 1.119 110 S CA -0.458 57.754 58.200 0.021 0.000 1.085 110 S CB 0.896 64.107 63.200 0.019 0.000 1.028 110 S HN 0.383 8.709 8.310 0.028 0.000 0.489 111 G N 5.550 114.361 108.800 0.019 0.000 2.360 111 G HA2 0.084 4.058 3.960 0.024 0.000 0.279 111 G HA3 0.084 4.053 3.960 0.015 0.000 0.279 111 G C -2.031 172.877 174.900 0.014 0.000 1.189 111 G CA -0.775 44.337 45.100 0.018 0.000 0.941 111 G HN 0.152 8.452 8.290 0.016 0.000 0.445 112 P HA 0.155 4.578 4.420 0.006 0.000 0.271 112 P C -1.035 176.265 177.300 -0.001 0.000 1.216 112 P CA -0.596 62.506 63.100 0.004 0.000 0.776 112 P CB 1.938 33.637 31.700 -0.002 0.000 0.881 113 S N 2.555 118.253 115.700 -0.002 0.000 2.405 113 S HA 0.159 4.628 4.470 -0.002 0.000 0.291 113 S C -0.201 174.394 174.600 -0.009 0.000 1.137 113 S CA -0.311 57.887 58.200 -0.004 0.000 1.061 113 S CB 0.049 63.248 63.200 -0.002 0.000 1.001 113 S HN 0.003 8.312 8.310 -0.001 0.000 0.507 114 S N 4.926 120.620 115.700 -0.010 0.000 2.690 114 S HA 0.337 4.796 4.470 -0.018 0.000 0.291 114 S C 0.205 174.799 174.600 -0.011 0.000 1.138 114 S CA -0.159 58.033 58.200 -0.014 0.000 1.013 114 S CB 0.958 64.148 63.200 -0.017 0.000 1.053 114 S HN 0.554 8.860 8.310 -0.007 0.000 0.539 115 G N 0.000 108.792 108.800 -0.013 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 115 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 115 G HN 0.000 8.280 8.290 -0.016 0.000 0.925