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 1uf0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKA KKVRFYRNGD RYFKGIVYAI SPDRFRSFEA LLADLTRTLS DATA SEQUENCE DNVNLPQGVR TIYTIDGLKK ISSLDQLVEG ESYVCGSIEP FKKLEYTKNV DATA SEQUENCE NPNWSVNVKT SGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 3.016 118.716 115.700 -0.000 0.000 2.328 2 S HA 0.506 4.976 4.470 -0.000 0.000 0.204 2 S C -0.534 174.067 174.600 0.001 0.000 1.475 2 S CA -0.586 57.614 58.200 0.000 0.000 1.148 2 S CB 0.758 63.959 63.200 0.000 0.000 1.077 2 S HN 0.115 8.425 8.310 -0.000 0.000 0.479 3 S N 2.254 117.955 115.700 0.001 0.000 2.453 3 S HA -0.003 4.468 4.470 0.002 0.000 0.185 3 S C -0.416 174.185 174.600 0.002 0.000 0.794 3 S CA 0.467 58.668 58.200 0.002 0.000 1.376 3 S CB 0.649 63.850 63.200 0.002 0.000 0.954 3 S HN 0.315 8.625 8.310 0.000 0.000 0.339 4 G N 3.202 112.003 108.800 0.001 0.000 2.756 4 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.272 4 G HA3 -0.199 3.762 3.960 0.002 0.000 0.272 4 G C -0.968 173.933 174.900 0.002 0.000 1.128 4 G CA -0.237 44.864 45.100 0.001 0.000 1.145 4 G HN -0.262 8.029 8.290 0.001 0.000 0.545 5 S N 1.787 117.488 115.700 0.001 0.000 2.667 5 S HA 0.246 4.718 4.470 0.004 0.000 0.304 5 S C 0.352 174.951 174.600 -0.000 0.000 1.135 5 S CA -0.530 57.671 58.200 0.002 0.000 1.125 5 S CB 0.575 63.777 63.200 0.003 0.000 0.996 5 S HN -0.085 8.225 8.310 -0.000 0.000 0.474 6 S N 5.934 121.634 115.700 -0.001 0.000 2.371 6 S HA -0.023 4.442 4.470 -0.009 0.000 0.224 6 S C -0.143 174.454 174.600 -0.005 0.000 1.029 6 S CA 0.984 59.180 58.200 -0.006 0.000 0.978 6 S CB 0.337 63.532 63.200 -0.008 0.000 0.833 6 S HN 0.659 8.970 8.310 0.002 0.000 0.466 7 G N -1.125 107.676 108.800 0.002 0.000 2.356 7 G HA2 -0.078 3.885 3.960 0.004 0.000 0.288 7 G HA3 -0.078 3.883 3.960 0.001 0.000 0.288 7 G C -2.485 172.422 174.900 0.012 0.000 1.302 7 G CA -0.406 44.697 45.100 0.004 0.000 0.887 7 G HN -0.705 7.588 8.290 0.005 0.000 0.521 8 K N -0.660 119.749 120.400 0.015 0.000 2.817 8 K HA 0.052 4.389 4.320 0.029 0.000 0.183 8 K C -0.226 176.391 176.600 0.028 0.000 1.145 8 K CA 0.391 56.692 56.287 0.024 0.000 1.114 8 K CB 1.330 33.844 32.500 0.024 0.000 0.767 8 K HN 0.142 8.399 8.250 0.012 0.000 0.453 9 K N 1.942 122.356 120.400 0.024 0.000 2.222 9 K HA 0.025 4.361 4.320 0.027 0.000 0.243 9 K C -0.962 175.661 176.600 0.038 0.000 1.160 9 K CA -0.475 55.827 56.287 0.025 0.000 1.090 9 K CB -1.205 31.304 32.500 0.015 0.000 1.694 9 K HN 0.034 8.294 8.250 0.017 0.000 0.361 10 A N 1.866 124.720 122.820 0.056 0.000 2.202 10 A HA -0.416 4.089 4.320 0.105 -0.122 0.597 10 A C -0.881 176.754 177.584 0.085 0.000 0.318 10 A CA 0.611 52.698 52.037 0.084 0.000 0.265 10 A CB -0.309 18.739 19.000 0.080 0.000 3.467 10 A HN -0.168 7.978 8.150 0.054 0.037 0.477 11 K N 5.007 125.469 120.400 0.104 0.000 2.310 11 K HA -0.071 4.290 4.320 0.068 0.000 0.290 11 K C 0.252 176.926 176.600 0.124 0.000 1.077 11 K CA -0.629 55.715 56.287 0.094 0.000 0.922 11 K CB 0.669 33.221 32.500 0.088 0.000 1.057 11 K HN 0.227 8.434 8.250 0.121 0.116 0.479 12 K N 7.282 127.750 120.400 0.113 0.000 2.383 12 K HA 0.123 4.750 4.320 0.222 -0.173 0.286 12 K C -0.842 175.921 176.600 0.271 0.000 1.051 12 K CA 0.378 56.782 56.287 0.195 0.000 0.974 12 K CB -0.116 32.461 32.500 0.128 0.000 0.968 12 K HN 0.423 8.712 8.250 0.065 0.000 0.475 13 V N -1.294 118.758 119.914 0.230 0.000 2.733 13 V HA 0.819 5.305 4.120 0.271 -0.203 0.306 13 V C -1.906 174.016 176.094 -0.287 0.000 1.084 13 V CA -2.957 59.374 62.300 0.051 0.000 0.905 13 V CB 3.044 34.757 31.823 -0.183 0.000 1.010 13 V HN 0.955 9.157 8.190 0.205 0.111 0.424 14 R N 4.487 124.733 120.500 -0.424 0.000 2.294 14 R HA 0.381 4.518 4.340 -0.602 -0.158 0.319 14 R C -1.563 174.214 176.300 -0.872 0.000 0.984 14 R CA -1.450 54.204 56.100 -0.743 0.000 0.861 14 R CB 2.526 32.224 30.300 -1.003 0.000 1.104 14 R HN 0.434 8.600 8.270 -0.173 0.000 0.451 15 F N 4.622 124.330 119.950 -0.403 0.000 2.444 15 F HA 0.956 5.557 4.527 -0.296 -0.251 0.342 15 F C -0.325 175.271 175.800 -0.341 0.000 1.121 15 F CA -2.261 55.551 58.000 -0.313 0.000 0.997 15 F CB 1.760 40.692 39.000 -0.113 0.000 1.130 15 F HN 0.603 8.724 8.300 -0.297 0.000 0.454 16 Y N 1.683 122.097 120.300 0.191 0.000 2.654 16 Y HA 0.467 5.225 4.550 0.345 0.000 0.327 16 Y C -1.103 174.884 175.900 0.146 0.000 1.122 16 Y CA -2.086 56.097 58.100 0.138 0.000 1.227 16 Y CB 2.686 40.977 38.460 -0.282 0.000 1.370 16 Y HN 0.482 8.772 8.280 0.017 0.000 0.528 17 R N -0.903 119.818 120.500 0.369 0.000 2.265 17 R HA 0.126 4.515 4.340 0.081 0.000 0.319 17 R C -1.017 175.375 176.300 0.153 0.000 1.006 17 R CA -0.985 55.198 56.100 0.139 0.000 0.880 17 R CB 1.246 31.514 30.300 -0.054 0.000 1.077 17 R HN 0.538 9.151 8.270 0.573 0.000 0.454 18 N N 5.566 124.319 118.700 0.088 0.000 2.423 18 N HA -0.325 4.443 4.740 0.046 0.000 0.275 18 N C 0.128 175.667 175.510 0.048 0.000 1.283 18 N CA 1.159 54.242 53.050 0.055 0.000 0.932 18 N CB -0.380 38.133 38.487 0.043 0.000 1.185 18 N HN -0.323 8.097 8.380 0.067 0.000 0.483 19 G N 3.468 112.312 108.800 0.073 0.000 2.270 19 G HA2 -0.355 3.613 3.960 0.012 0.000 0.224 19 G HA3 -0.355 3.616 3.960 0.017 0.000 0.224 19 G C -1.438 173.507 174.900 0.076 0.000 1.079 19 G CA 0.185 45.310 45.100 0.041 0.000 0.807 19 G HN -0.240 8.128 8.290 0.130 0.000 0.492 20 D N -1.858 118.638 120.400 0.159 0.000 2.452 20 D HA 0.174 4.911 4.640 0.160 0.000 0.226 20 D C -1.122 175.341 176.300 0.272 0.000 1.366 20 D CA -0.533 53.587 54.000 0.200 0.000 0.986 20 D CB 1.747 42.652 40.800 0.174 0.000 1.420 20 D HN -0.675 7.838 8.370 0.239 0.000 0.583 21 R N 2.795 123.383 120.500 0.147 0.000 2.140 21 R HA -0.091 4.183 4.340 -0.109 0.000 0.213 21 R C 0.260 176.593 176.300 0.056 0.000 1.059 21 R CA 1.559 57.642 56.100 -0.028 0.000 1.000 21 R CB -0.112 30.062 30.300 -0.210 0.000 0.910 21 R HN 0.166 8.541 8.270 0.175 0.000 0.455 22 Y N -1.541 118.793 120.300 0.057 0.000 2.274 22 Y HA -0.215 4.352 4.550 0.030 0.000 0.290 22 Y C 0.637 176.626 175.900 0.148 0.000 1.145 22 Y CA 1.297 59.442 58.100 0.075 0.000 1.203 22 Y CB -0.390 38.114 38.460 0.074 0.000 0.984 22 Y HN -0.408 8.196 8.280 0.540 0.000 0.533 23 F N 0.186 120.254 119.950 0.197 0.000 2.578 23 F HA -0.137 4.475 4.527 0.143 0.000 0.376 23 F C -0.049 175.826 175.800 0.125 0.000 1.085 23 F CA -0.322 57.772 58.000 0.157 0.000 1.260 23 F CB 0.792 39.897 39.000 0.176 0.000 1.095 23 F HN -0.645 8.058 8.300 0.503 -0.102 0.573 24 K N 4.819 124.962 120.400 -0.428 0.000 2.167 24 K HA -0.106 4.112 4.320 -0.170 0.000 0.203 24 K C -0.128 176.287 176.600 -0.308 0.000 1.052 24 K CA 0.573 56.664 56.287 -0.327 0.000 0.956 24 K CB 0.557 32.891 32.500 -0.278 0.000 0.735 24 K HN 0.340 8.258 8.250 -0.553 0.000 0.451 25 G N -3.193 105.110 108.800 -0.829 0.000 2.612 25 G HA2 -0.195 3.838 3.960 -0.005 0.000 0.686 25 G HA3 -0.195 3.910 3.960 0.242 0.000 0.686 25 G C -2.464 172.260 174.900 -0.294 0.000 1.274 25 G CA -0.749 44.202 45.100 -0.247 0.000 0.849 25 G HN -0.775 6.258 8.290 -2.062 0.019 0.595 26 I N 0.212 120.735 120.570 -0.079 0.000 2.466 26 I HA 0.458 4.566 4.170 -0.104 0.000 0.289 26 I C -1.485 174.600 176.117 -0.054 0.000 1.026 26 I CA -1.909 59.381 61.300 -0.018 0.000 1.078 26 I CB 3.280 41.399 38.000 0.199 0.000 1.249 26 I HN 0.067 8.266 8.210 -0.018 0.000 0.429 27 V N 8.546 128.367 119.914 -0.155 0.000 3.003 27 V HA 0.011 4.084 4.120 -0.260 -0.109 0.305 27 V C -0.765 175.297 176.094 -0.053 0.000 1.078 27 V CA 0.315 62.524 62.300 -0.152 0.000 1.083 27 V CB 0.295 32.049 31.823 -0.114 0.000 1.039 27 V HN 0.238 8.331 8.190 -0.163 0.000 0.481 28 Y N 0.631 120.924 120.300 -0.012 0.000 2.441 28 Y HA 0.098 4.743 4.550 0.159 0.000 0.334 28 Y C -2.012 173.969 175.900 0.135 0.000 1.061 28 Y CA -0.328 57.834 58.100 0.104 0.000 1.032 28 Y CB 4.637 43.182 38.460 0.142 0.000 1.266 28 Y HN 0.287 8.633 8.280 0.110 0.000 0.441 29 A N 5.226 128.241 122.820 0.325 0.000 2.316 29 A HA 0.384 5.003 4.320 0.223 -0.164 0.324 29 A C -0.915 176.888 177.584 0.364 0.000 1.375 29 A CA -1.860 50.334 52.037 0.262 0.000 0.882 29 A CB 0.913 20.006 19.000 0.155 0.000 1.152 29 A HN 0.530 8.862 8.150 0.302 0.000 0.512 30 I N 5.931 126.692 120.570 0.318 0.000 2.311 30 I HA -0.000 4.566 4.170 0.661 0.000 0.297 30 I C -0.754 175.512 176.117 0.248 0.000 1.131 30 I CA -1.145 60.371 61.300 0.359 0.000 1.289 30 I CB -2.443 35.672 38.000 0.191 0.000 1.446 30 I HN 0.306 8.548 8.210 0.237 0.110 0.524 31 S N 8.118 123.962 115.700 0.239 0.000 2.537 31 S HA 0.518 5.055 4.470 0.110 0.000 0.301 31 S C -1.015 173.651 174.600 0.109 0.000 1.092 31 S CA -3.268 55.008 58.200 0.125 0.000 1.048 31 S CB 1.877 65.118 63.200 0.068 0.000 1.053 31 S HN -0.411 8.082 8.310 0.305 0.000 0.501 32 P HA -0.149 4.319 4.420 0.080 0.000 0.216 32 P C -1.048 176.276 177.300 0.040 0.000 1.150 32 P CA 1.160 64.297 63.100 0.063 0.000 0.843 32 P CB 0.287 32.014 31.700 0.044 0.000 0.787 33 D N -4.908 115.502 120.400 0.016 0.000 2.889 33 D HA 0.090 4.726 4.640 -0.007 0.000 0.243 33 D C -0.463 175.803 176.300 -0.056 0.000 1.270 33 D CA 0.392 54.385 54.000 -0.012 0.000 0.838 33 D CB -0.995 39.797 40.800 -0.012 0.000 1.040 33 D HN 0.085 8.454 8.370 0.020 0.014 0.480 34 R N -1.770 118.683 120.500 -0.080 0.000 3.350 34 R HA 0.133 4.317 4.340 -0.261 0.000 0.148 34 R C 0.114 176.167 176.300 -0.412 0.000 0.732 34 R CA 0.615 56.555 56.100 -0.267 0.000 1.152 34 R CB 3.096 33.222 30.300 -0.288 0.000 1.613 34 R HN -0.523 7.641 8.270 -0.015 0.097 0.529 35 F N 0.062 120.036 119.950 0.039 0.000 2.403 35 F HA 0.216 4.756 4.527 0.022 0.000 0.355 35 F C -0.326 175.489 175.800 0.026 0.000 1.119 35 F CA -0.630 57.388 58.000 0.030 0.000 1.007 35 F CB 0.617 39.636 39.000 0.032 0.000 1.194 35 F HN -0.439 7.927 8.300 0.111 0.000 0.443 36 R N 4.515 125.121 120.500 0.175 0.000 2.061 36 R HA -0.190 4.207 4.340 0.094 0.000 0.230 36 R C -0.013 176.360 176.300 0.122 0.000 1.140 36 R CA 2.192 58.360 56.100 0.114 0.000 0.940 36 R CB 0.949 31.293 30.300 0.073 0.000 0.839 36 R HN 0.391 8.755 8.270 0.156 0.000 0.429 37 S N -5.265 110.511 115.700 0.128 0.000 2.811 37 S HA 0.109 4.651 4.470 0.120 0.000 0.311 37 S C -0.569 174.106 174.600 0.125 0.000 1.152 37 S CA -1.110 57.162 58.200 0.120 0.000 0.864 37 S CB 2.342 65.599 63.200 0.096 0.000 1.226 37 S HN -0.600 7.790 8.310 0.134 0.000 0.541 38 F N 1.992 121.922 119.950 -0.033 0.000 2.234 38 F HA -0.189 4.257 4.527 -0.135 0.000 0.299 38 F C 1.216 176.966 175.800 -0.084 0.000 1.087 38 F CA 2.189 60.135 58.000 -0.091 0.000 1.340 38 F CB 0.281 39.220 39.000 -0.101 0.000 1.031 38 F HN 0.295 8.744 8.300 0.247 0.000 0.500 39 E N -2.226 117.998 120.200 0.040 0.000 2.160 39 E HA -0.493 3.832 4.350 -0.042 0.000 0.195 39 E C 2.030 178.586 176.600 -0.073 0.000 0.991 39 E CA 3.449 59.835 56.400 -0.023 0.000 0.810 39 E CB -0.576 29.142 29.700 0.030 0.000 0.742 39 E HN 0.561 8.972 8.360 0.124 0.023 0.466 40 A N -1.368 121.445 122.820 -0.011 0.000 1.968 40 A HA -0.213 4.147 4.320 0.067 0.000 0.217 40 A C 1.757 179.376 177.584 0.058 0.000 1.169 40 A CA 3.077 55.167 52.037 0.088 0.000 0.638 40 A CB -0.606 18.533 19.000 0.230 0.000 0.812 40 A HN -0.581 7.467 8.150 0.023 0.116 0.446 41 L N -1.702 119.365 121.223 -0.259 0.000 2.156 41 L HA -0.173 3.774 4.340 -0.655 0.000 0.208 41 L C 1.526 178.025 176.870 -0.619 0.000 1.095 41 L CA 2.437 56.875 54.840 -0.670 0.000 0.770 41 L CB -0.030 41.406 42.059 -1.038 0.000 0.914 41 L HN -0.803 7.156 8.230 -0.287 0.098 0.439 42 L N -2.241 118.624 121.223 -0.597 0.000 2.156 42 L HA -0.425 3.580 4.340 -0.560 0.000 0.208 42 L C 1.635 178.357 176.870 -0.247 0.000 1.095 42 L CA 2.898 57.457 54.840 -0.469 0.000 0.770 42 L CB -0.799 41.029 42.059 -0.384 0.000 0.914 42 L HN -0.003 7.767 8.230 -0.590 0.106 0.439 43 A N -0.519 122.210 122.820 -0.150 0.000 1.898 43 A HA -0.390 3.892 4.320 -0.063 0.000 0.216 43 A C 2.153 179.725 177.584 -0.020 0.000 1.181 43 A CA 3.421 55.422 52.037 -0.059 0.000 0.620 43 A CB -1.029 17.963 19.000 -0.014 0.000 0.819 43 A HN -0.261 7.795 8.150 -0.156 0.000 0.442 44 D N -1.055 119.361 120.400 0.026 0.000 2.117 44 D HA -0.193 4.527 4.640 0.134 0.000 0.198 44 D C 2.198 178.550 176.300 0.087 0.000 0.982 44 D CA 3.549 57.631 54.000 0.136 0.000 0.828 44 D CB 0.105 41.126 40.800 0.368 0.000 0.967 44 D HN -0.716 7.666 8.370 0.018 0.000 0.464 45 L N -1.313 119.840 121.223 -0.116 0.000 2.083 45 L HA -0.330 3.950 4.340 -0.100 0.000 0.209 45 L C 2.231 179.039 176.870 -0.102 0.000 1.083 45 L CA 2.895 57.614 54.840 -0.203 0.000 0.752 45 L CB 0.039 41.797 42.059 -0.503 0.000 0.899 45 L HN -0.368 7.727 8.230 -0.224 0.000 0.433 46 T N -1.595 112.898 114.554 -0.101 0.000 2.904 46 T HA -0.257 4.210 4.350 -0.077 -0.162 0.267 46 T C 1.471 176.158 174.700 -0.021 0.000 1.059 46 T CA 3.356 65.416 62.100 -0.067 0.000 1.137 46 T CB -0.197 68.629 68.868 -0.070 0.000 0.879 46 T HN -0.328 7.824 8.240 -0.126 0.012 0.467 47 R N -0.479 120.025 120.500 0.007 0.000 2.152 47 R HA -0.159 4.190 4.340 0.015 0.000 0.232 47 R C 0.924 177.251 176.300 0.044 0.000 1.117 47 R CA 2.501 58.619 56.100 0.030 0.000 0.981 47 R CB 0.393 30.724 30.300 0.050 0.000 0.870 47 R HN -0.512 7.638 8.270 0.007 0.124 0.451 48 T N -2.923 111.671 114.554 0.068 0.000 3.156 48 T HA 0.043 4.440 4.350 0.078 0.000 0.236 48 T C 0.874 175.603 174.700 0.049 0.000 0.978 48 T CA 1.441 63.596 62.100 0.091 0.000 1.240 48 T CB 1.039 70.011 68.868 0.173 0.000 0.951 48 T HN -0.489 7.669 8.240 0.071 0.125 0.420 49 L N 3.572 124.814 121.223 0.033 0.000 2.375 49 L HA 0.213 4.509 4.340 -0.074 0.000 0.276 49 L C -1.500 175.333 176.870 -0.061 0.000 1.162 49 L CA -0.304 54.516 54.840 -0.034 0.000 0.991 49 L CB -1.325 40.720 42.059 -0.023 0.000 1.315 49 L HN 0.061 8.238 8.230 0.052 0.085 0.431 50 S N 2.587 118.250 115.700 -0.062 0.000 2.482 50 S HA 0.182 4.732 4.470 -0.059 -0.115 0.295 50 S C -1.693 172.877 174.600 -0.049 0.000 1.038 50 S CA 0.379 58.547 58.200 -0.054 0.000 0.968 50 S CB 1.683 64.857 63.200 -0.043 0.000 1.182 50 S HN -0.284 7.986 8.310 -0.067 0.000 0.441 51 D N 4.463 124.831 120.400 -0.052 0.000 2.643 51 D HA 0.332 4.950 4.640 -0.035 0.000 0.283 51 D C -0.749 175.528 176.300 -0.038 0.000 1.242 51 D CA -0.746 53.227 54.000 -0.045 0.000 0.863 51 D CB 3.771 44.536 40.800 -0.057 0.000 1.382 51 D HN 0.502 8.839 8.370 -0.055 0.000 0.444 52 N N -1.337 117.344 118.700 -0.031 0.000 2.244 52 N HA -0.193 4.534 4.740 -0.022 0.000 0.183 52 N C 0.837 176.331 175.510 -0.028 0.000 1.016 52 N CA 1.812 54.847 53.050 -0.025 0.000 0.866 52 N CB 0.290 38.765 38.487 -0.021 0.000 0.980 52 N HN 0.180 8.542 8.380 -0.030 0.000 0.430 53 V N -3.259 116.634 119.914 -0.035 0.000 2.649 53 V HA -0.187 3.915 4.120 -0.030 0.000 0.248 53 V C -0.542 175.528 176.094 -0.040 0.000 1.054 53 V CA 1.047 63.325 62.300 -0.037 0.000 1.073 53 V CB 0.155 31.951 31.823 -0.044 0.000 0.699 53 V HN -0.375 7.770 8.190 -0.039 0.022 0.463 54 N N -0.563 118.107 118.700 -0.050 0.000 2.504 54 N HA 0.172 4.890 4.740 -0.037 0.000 0.280 54 N C -1.467 174.014 175.510 -0.048 0.000 1.052 54 N CA -0.898 52.121 53.050 -0.052 0.000 0.887 54 N CB 0.971 39.409 38.487 -0.082 0.000 1.323 54 N HN -0.532 7.729 8.380 -0.055 0.087 0.509 55 L N 1.361 122.566 121.223 -0.030 0.000 3.423 55 L HA -0.276 4.055 4.340 -0.015 0.000 0.671 55 L C -1.854 174.998 176.870 -0.029 0.000 1.083 55 L CA 0.240 55.064 54.840 -0.027 0.000 1.201 55 L CB -1.523 40.514 42.059 -0.036 0.000 1.578 55 L HN 0.564 8.782 8.230 -0.021 0.000 0.839 56 P HA -0.077 4.464 4.420 -0.023 -0.135 0.218 56 P C 0.445 177.734 177.300 -0.019 0.000 1.152 56 P CA 1.599 64.686 63.100 -0.020 0.000 0.826 56 P CB 0.294 31.986 31.700 -0.014 0.000 0.790 57 Q N -1.877 117.913 119.800 -0.017 0.000 2.137 57 Q HA -0.035 4.296 4.340 -0.015 0.000 0.198 57 Q C 0.420 176.404 176.000 -0.026 0.000 0.960 57 Q CA 1.241 57.033 55.803 -0.017 0.000 0.847 57 Q CB 0.748 29.480 28.738 -0.011 0.000 0.915 57 Q HN 0.263 8.525 8.270 -0.014 0.000 0.448 58 G N -4.391 104.390 108.800 -0.033 0.000 2.240 58 G HA2 -0.130 3.799 3.960 -0.052 0.000 0.199 58 G HA3 -0.130 3.799 3.960 -0.052 0.000 0.199 58 G C -2.412 172.450 174.900 -0.063 0.000 1.342 58 G CA -0.773 44.296 45.100 -0.050 0.000 1.145 58 G HN -0.636 7.637 8.290 -0.028 0.000 0.477 59 V N 1.059 120.916 119.914 -0.094 0.000 2.628 59 V HA 0.520 4.724 4.120 -0.092 -0.140 0.306 59 V C -1.535 174.496 176.094 -0.104 0.000 1.045 59 V CA -1.722 60.505 62.300 -0.123 0.000 0.905 59 V CB 1.377 33.069 31.823 -0.217 0.000 0.997 59 V HN -0.249 7.880 8.190 -0.101 0.000 0.436 60 R N 5.208 125.666 120.500 -0.070 0.000 3.246 60 R HA 0.292 4.645 4.340 0.022 0.000 0.144 60 R C -0.497 175.801 176.300 -0.004 0.000 0.772 60 R CA 0.533 56.627 56.100 -0.010 0.000 1.364 60 R CB 2.910 33.208 30.300 -0.003 0.000 1.665 60 R HN 0.033 8.259 8.270 -0.072 0.000 0.520 61 T N 2.325 116.834 114.554 -0.076 0.000 2.772 61 T HA 0.304 4.532 4.350 -0.204 0.000 0.288 61 T C -1.680 172.857 174.700 -0.271 0.000 0.994 61 T CA -0.308 61.661 62.100 -0.217 0.000 0.951 61 T CB 1.264 69.965 68.868 -0.279 0.000 0.933 61 T HN -0.609 7.599 8.240 -0.054 0.000 0.447 62 I N 7.210 127.620 120.570 -0.267 0.000 2.371 62 I HA 0.484 4.815 4.170 -0.032 -0.181 0.282 62 I C -1.094 174.988 176.117 -0.059 0.000 1.031 62 I CA -0.716 60.512 61.300 -0.120 0.000 1.180 62 I CB 0.399 38.329 38.000 -0.116 0.000 1.336 62 I HN 0.331 8.402 8.210 -0.231 0.000 0.467 63 Y N 7.359 127.822 120.300 0.270 0.000 2.289 63 Y HA 0.257 5.005 4.550 0.172 -0.095 0.332 63 Y C 1.329 177.469 175.900 0.400 0.000 1.324 63 Y CA 0.077 58.331 58.100 0.257 0.000 1.478 63 Y CB 1.305 39.859 38.460 0.157 0.000 1.378 63 Y HN 0.306 8.779 8.280 0.322 0.000 0.558 64 T N -1.835 112.978 114.554 0.432 0.000 2.770 64 T HA 0.096 4.600 4.350 0.257 0.000 0.281 64 T C 0.582 175.440 174.700 0.264 0.000 0.981 64 T CA -1.189 61.064 62.100 0.254 0.000 0.955 64 T CB 1.148 70.074 68.868 0.096 0.000 1.060 64 T HN -0.236 8.192 8.240 0.314 0.000 0.531 65 I N -0.677 119.963 120.570 0.118 0.000 2.353 65 I HA -0.288 4.105 4.170 0.373 0.000 0.248 65 I C 0.116 176.427 176.117 0.324 0.000 1.119 65 I CA 2.611 64.066 61.300 0.259 0.000 1.417 65 I CB 0.433 38.528 38.000 0.158 0.000 1.078 65 I HN -0.093 8.064 8.210 -0.088 0.000 0.421 66 D N -2.080 118.414 120.400 0.156 0.000 2.194 66 D HA -0.110 4.627 4.640 0.162 0.000 0.204 66 D C 0.242 176.548 176.300 0.009 0.000 0.964 66 D CA 1.332 55.397 54.000 0.110 0.000 0.846 66 D CB 0.499 41.324 40.800 0.041 0.000 0.962 66 D HN -0.165 8.254 8.370 0.082 0.000 0.490 67 G N -2.299 106.366 108.800 -0.226 0.000 2.303 67 G HA2 -0.388 2.807 3.960 -1.274 0.000 0.260 67 G HA3 -0.388 2.871 3.960 -1.168 0.000 0.260 67 G C -0.374 174.267 174.900 -0.431 0.000 1.106 67 G CA 0.607 45.198 45.100 -0.848 0.000 0.900 67 G HN -0.440 7.709 8.290 -0.095 0.084 0.495 68 L N -3.356 117.748 121.223 -0.199 0.000 2.515 68 L HA 0.177 4.444 4.340 -0.121 0.000 0.202 68 L C 1.068 177.914 176.870 -0.039 0.000 1.056 68 L CA 1.179 55.959 54.840 -0.099 0.000 0.847 68 L CB 1.053 43.087 42.059 -0.041 0.000 1.131 68 L HN -0.385 7.762 8.230 -0.138 0.000 0.484 69 K N -1.219 119.195 120.400 0.023 0.000 2.313 69 K HA 0.388 4.748 4.320 0.067 0.000 0.235 69 K C -1.986 174.723 176.600 0.180 0.000 1.035 69 K CA -0.888 55.449 56.287 0.083 0.000 0.868 69 K CB 3.094 35.641 32.500 0.078 0.000 1.232 69 K HN -0.369 7.895 8.250 0.022 0.000 0.459 70 K N -1.116 119.367 120.400 0.138 0.000 2.378 70 K HA 0.220 4.598 4.320 0.097 0.000 0.252 70 K C -0.861 175.710 176.600 -0.047 0.000 0.931 70 K CA -1.245 55.071 56.287 0.050 0.000 0.794 70 K CB 1.969 34.449 32.500 -0.033 0.000 1.181 70 K HN 0.050 8.351 8.250 0.086 0.000 0.425 71 I N 3.276 123.791 120.570 -0.092 0.000 2.474 71 I HA 0.055 4.164 4.170 -0.101 0.000 0.287 71 I C 0.098 176.070 176.117 -0.241 0.000 1.048 71 I CA -0.445 60.778 61.300 -0.128 0.000 1.383 71 I CB -0.353 37.566 38.000 -0.134 0.000 1.412 71 I HN 0.365 8.518 8.210 -0.095 0.000 0.531 72 S N 5.560 121.064 115.700 -0.327 0.000 2.930 72 S HA 0.060 4.101 4.470 -0.715 0.000 0.253 72 S C -0.762 173.295 174.600 -0.905 0.000 1.083 72 S CA 0.071 57.919 58.200 -0.587 0.000 0.836 72 S CB 1.354 64.337 63.200 -0.363 0.000 0.814 72 S HN 0.384 8.551 8.310 -0.238 0.000 0.467 73 S N 1.555 116.992 115.700 -0.438 0.000 2.786 73 S HA 0.308 4.561 4.470 -0.363 0.000 0.307 73 S C -0.453 174.136 174.600 -0.019 0.000 1.121 73 S CA -1.029 57.020 58.200 -0.253 0.000 0.975 73 S CB 1.929 65.043 63.200 -0.143 0.000 1.220 73 S HN -0.446 7.694 8.310 -0.284 0.000 0.550 74 L N 0.523 121.784 121.223 0.063 0.000 2.446 74 L HA -0.061 4.321 4.340 0.070 0.000 0.219 74 L C -0.157 176.730 176.870 0.028 0.000 1.116 74 L CA 1.603 56.483 54.840 0.067 0.000 0.844 74 L CB -0.002 42.108 42.059 0.086 0.000 0.970 74 L HN 0.422 8.684 8.230 0.054 0.000 0.457 75 D N -1.916 118.490 120.400 0.011 0.000 2.460 75 D HA 0.101 4.754 4.640 0.022 0.000 0.229 75 D C -0.261 176.039 176.300 -0.000 0.000 1.170 75 D CA 0.655 54.661 54.000 0.010 0.000 0.827 75 D CB -0.791 40.014 40.800 0.008 0.000 0.973 75 D HN 0.160 8.488 8.370 0.000 0.042 0.496 76 Q N -2.110 117.683 119.800 -0.012 0.000 2.477 76 Q HA 0.049 4.390 4.340 0.003 0.000 0.252 76 Q C 0.259 176.267 176.000 0.012 0.000 0.869 76 Q CA 0.426 56.222 55.803 -0.010 0.000 0.969 76 Q CB 1.782 30.494 28.738 -0.044 0.000 1.144 76 Q HN -0.183 7.974 8.270 -0.017 0.103 0.577 77 L N -0.448 120.758 121.223 -0.029 0.000 2.456 77 L HA -0.159 4.176 4.340 -0.009 0.000 0.266 77 L C -0.006 176.926 176.870 0.104 0.000 1.258 77 L CA 0.652 55.483 54.840 -0.016 0.000 0.823 77 L CB 0.504 42.486 42.059 -0.128 0.000 1.100 77 L HN -0.368 7.833 8.230 -0.048 0.000 0.531 78 V N -1.570 118.464 119.914 0.200 0.000 3.040 78 V HA 0.117 4.294 4.120 0.096 0.000 0.312 78 V C -1.446 174.722 176.094 0.123 0.000 1.115 78 V CA -2.278 60.108 62.300 0.142 0.000 0.998 78 V CB 3.181 35.086 31.823 0.137 0.000 1.042 78 V HN -0.436 7.952 8.190 0.331 0.000 0.433 79 E N 2.593 122.831 120.200 0.063 0.000 2.265 79 E HA -0.191 4.186 4.350 0.045 0.000 0.272 79 E C 0.517 177.106 176.600 -0.018 0.000 1.067 79 E CA 0.379 56.794 56.400 0.026 0.000 0.900 79 E CB 0.094 29.795 29.700 0.001 0.000 1.017 79 E HN 0.229 8.620 8.360 0.051 0.000 0.431 80 G N 6.705 115.474 108.800 -0.051 0.000 2.546 80 G HA2 -0.305 3.393 3.960 -0.437 0.000 0.285 80 G HA3 -0.305 3.493 3.960 -0.270 0.000 0.285 80 G C -0.870 174.018 174.900 -0.021 0.000 1.105 80 G CA 0.375 45.355 45.100 -0.201 0.000 1.189 80 G HN 0.157 8.448 8.290 0.002 0.000 0.534 81 E N -0.761 119.542 120.200 0.172 0.000 2.458 81 E HA 0.261 4.662 4.350 0.085 0.000 0.278 81 E C -2.285 174.377 176.600 0.104 0.000 1.004 81 E CA -1.236 55.229 56.400 0.109 0.000 0.823 81 E CB 4.498 34.203 29.700 0.009 0.000 1.396 81 E HN -0.498 8.028 8.360 0.277 0.000 0.463 82 S N -0.889 114.685 115.700 -0.209 0.000 2.536 82 S HA 0.707 5.188 4.470 -0.219 -0.143 0.298 82 S C -1.643 172.619 174.600 -0.563 0.000 1.083 82 S CA -0.701 57.351 58.200 -0.247 0.000 0.995 82 S CB 2.178 65.398 63.200 0.034 0.000 1.058 82 S HN 0.242 8.377 8.310 -0.291 0.000 0.488 83 Y N -1.337 118.923 120.300 -0.067 0.000 2.571 83 Y HA 0.105 4.832 4.550 0.212 -0.049 0.341 83 Y C -1.958 174.075 175.900 0.222 0.000 1.076 83 Y CA -0.508 57.688 58.100 0.159 0.000 1.029 83 Y CB 4.128 42.751 38.460 0.271 0.000 1.308 83 Y HN 1.021 9.203 8.280 -0.164 0.000 0.461 84 V N 0.063 120.258 119.914 0.469 0.000 2.435 84 V HA 0.135 4.399 4.120 0.240 0.000 0.290 84 V C -1.138 175.142 176.094 0.309 0.000 1.030 84 V CA -2.082 60.425 62.300 0.344 0.000 0.881 84 V CB 1.120 33.138 31.823 0.324 0.000 0.983 84 V HN 0.972 9.381 8.190 0.570 0.123 0.445 85 C N 6.586 125.986 119.300 0.166 0.000 2.373 85 C HA 0.033 4.479 4.460 -0.022 0.000 0.354 85 C C -0.411 174.627 174.990 0.081 0.000 1.249 85 C CA -0.216 58.820 59.018 0.030 0.000 1.784 85 C CB -1.498 26.187 27.740 -0.092 0.000 2.408 85 C HN 0.127 8.455 8.230 0.164 0.000 0.542 86 G N 3.305 112.169 108.800 0.107 0.000 2.820 86 G HA2 0.575 4.619 3.960 0.140 0.000 0.291 86 G HA3 0.575 4.715 3.960 0.299 0.000 0.291 86 G C -2.384 172.561 174.900 0.075 0.000 1.323 86 G CA -1.474 43.721 45.100 0.158 0.000 1.055 86 G HN 0.785 9.007 8.290 0.058 0.103 0.520 87 S N -1.120 114.636 115.700 0.094 0.000 5.436 87 S HA 0.152 4.642 4.470 0.033 0.000 0.141 87 S C -0.444 174.197 174.600 0.068 0.000 1.082 87 S CA 1.366 59.597 58.200 0.051 0.000 1.393 87 S CB 0.444 63.656 63.200 0.020 0.000 2.010 87 S HN 0.299 8.689 8.310 0.133 0.000 0.610 88 I N -0.037 120.570 120.570 0.063 0.000 3.673 88 I HA 0.049 4.257 4.170 0.063 0.000 0.281 88 I C -0.741 175.417 176.117 0.068 0.000 1.182 88 I CA 0.420 61.755 61.300 0.058 0.000 1.391 88 I CB 0.730 38.750 38.000 0.035 0.000 1.383 88 I HN -0.103 8.139 8.210 0.054 0.000 0.456 89 E N 2.640 122.876 120.200 0.061 0.000 2.415 89 E HA 0.059 4.436 4.350 0.045 0.000 0.262 89 E C -1.118 175.532 176.600 0.082 0.000 1.038 89 E CA -1.612 54.821 56.400 0.056 0.000 0.921 89 E CB -0.992 28.731 29.700 0.037 0.000 0.950 89 E HN -0.220 8.171 8.360 0.052 0.000 0.438 90 P HA -0.047 4.426 4.420 0.089 0.000 0.274 90 P C -1.001 176.352 177.300 0.088 0.000 1.237 90 P CA -0.506 62.639 63.100 0.076 0.000 0.793 90 P CB 0.632 32.363 31.700 0.052 0.000 0.977 91 F N 1.510 121.413 119.950 -0.078 0.000 2.563 91 F HA -0.239 4.291 4.527 0.005 0.000 0.363 91 F C 0.222 176.019 175.800 -0.006 0.000 1.123 91 F CA 1.210 59.166 58.000 -0.072 0.000 1.307 91 F CB 1.014 39.866 39.000 -0.247 0.000 1.115 91 F HN -0.067 8.309 8.300 0.127 0.000 0.592 92 K N 6.899 126.987 120.400 -0.521 0.000 2.345 92 K HA 0.206 4.486 4.320 -0.067 0.000 0.255 92 K C -1.272 175.162 176.600 -0.278 0.000 0.934 92 K CA -1.422 54.714 56.287 -0.252 0.000 0.801 92 K CB 1.836 34.238 32.500 -0.165 0.000 1.137 92 K HN -0.061 7.701 8.250 -1.066 -0.152 0.424 93 K N 5.306 125.697 120.400 -0.016 0.000 2.292 93 K HA -0.061 4.363 4.320 0.172 0.000 0.290 93 K C -0.826 175.744 176.600 -0.049 0.000 1.083 93 K CA -0.208 56.120 56.287 0.068 0.000 0.918 93 K CB -0.268 32.301 32.500 0.116 0.000 1.089 93 K HN 0.187 8.449 8.250 0.021 0.000 0.473 94 L N 3.081 124.227 121.223 -0.129 0.000 2.371 94 L HA 0.302 4.493 4.340 -0.249 0.000 0.262 94 L C -0.614 175.988 176.870 -0.448 0.000 1.006 94 L CA -1.235 53.382 54.840 -0.372 0.000 0.818 94 L CB 3.037 44.703 42.059 -0.655 0.000 1.354 94 L HN -0.082 8.140 8.230 -0.014 0.000 0.415 95 E N 1.485 121.454 120.200 -0.385 0.000 1.893 95 E HA 0.034 4.307 4.350 -0.128 0.000 0.269 95 E C -0.704 175.686 176.600 -0.350 0.000 1.129 95 E CA -0.203 56.045 56.400 -0.253 0.000 0.904 95 E CB -0.874 28.735 29.700 -0.152 0.000 1.077 95 E HN 0.385 8.542 8.360 -0.339 0.000 0.407 96 Y N 3.362 123.565 120.300 -0.162 0.000 2.269 96 Y HA -0.153 4.201 4.550 -0.327 0.000 0.294 96 Y C 2.067 177.822 175.900 -0.242 0.000 1.120 96 Y CA 2.676 60.582 58.100 -0.323 0.000 1.159 96 Y CB 0.315 38.397 38.460 -0.629 0.000 1.024 96 Y HN -0.437 7.832 8.280 -0.018 0.000 0.532 97 T N -1.656 112.923 114.554 0.041 0.000 2.881 97 T HA -0.397 3.990 4.350 0.062 0.000 0.270 97 T C 1.888 176.590 174.700 0.004 0.000 1.068 97 T CA 2.590 64.719 62.100 0.048 0.000 1.131 97 T CB -0.838 68.084 68.868 0.091 0.000 0.871 97 T HN 0.247 8.547 8.240 0.099 0.000 0.479 98 K N 0.106 120.484 120.400 -0.036 0.000 2.211 98 K HA -0.253 4.049 4.320 -0.031 0.000 0.204 98 K C 0.619 177.181 176.600 -0.062 0.000 1.047 98 K CA 2.223 58.478 56.287 -0.053 0.000 0.935 98 K CB -0.179 32.270 32.500 -0.086 0.000 0.728 98 K HN 0.046 8.230 8.250 -0.050 0.036 0.452 99 N N -3.770 114.881 118.700 -0.081 0.000 2.338 99 N HA 0.182 4.880 4.740 -0.071 0.000 0.251 99 N C -1.349 174.125 175.510 -0.060 0.000 1.199 99 N CA 0.217 53.217 53.050 -0.083 0.000 0.879 99 N CB 1.409 39.820 38.487 -0.126 0.000 1.159 99 N HN -0.464 7.722 8.380 -0.093 0.138 0.514 100 V N -2.582 117.316 119.914 -0.026 0.000 3.273 100 V HA 0.011 4.125 4.120 -0.010 0.000 0.208 100 V C -1.155 174.979 176.094 0.066 0.000 1.464 100 V CA 0.629 62.931 62.300 0.004 0.000 1.270 100 V CB 2.318 34.137 31.823 -0.007 0.000 1.161 100 V HN -0.212 7.794 8.190 -0.016 0.174 0.512 101 N N -0.954 117.794 118.700 0.081 0.000 4.223 101 N HA -0.179 4.617 4.740 0.093 0.000 0.326 101 N C -2.533 173.095 175.510 0.197 0.000 2.055 101 N CA 0.726 53.840 53.050 0.107 0.000 3.058 101 N CB -0.452 38.077 38.487 0.071 0.000 0.298 101 N HN 0.069 8.347 8.380 0.059 0.137 0.838 102 P HA 0.098 4.732 4.420 0.357 0.000 0.268 102 P C -1.446 175.922 177.300 0.113 0.000 1.485 102 P CA 0.608 63.825 63.100 0.195 0.000 1.102 102 P CB -0.605 31.153 31.700 0.095 0.000 1.501 103 N N 2.254 121.071 118.700 0.195 0.000 2.423 103 N HA 0.066 4.812 4.740 0.009 0.000 0.262 103 N C -0.889 174.716 175.510 0.159 0.000 1.467 103 N CA 0.144 53.253 53.050 0.100 0.000 0.847 103 N CB 1.436 39.980 38.487 0.094 0.000 1.394 103 N HN -0.303 8.348 8.380 0.451 0.000 0.495 104 W N -3.739 117.565 121.300 0.007 0.000 2.866 104 W HA 0.486 5.147 4.660 0.001 0.000 0.258 104 W C -1.209 175.311 176.519 0.000 0.000 1.183 104 W CA 0.610 57.957 57.345 0.003 0.000 1.451 104 W CB -0.156 29.308 29.460 0.006 0.000 0.959 104 W HN -0.312 7.827 8.180 -0.069 0.000 0.622 105 S N 0.698 115.884 115.700 -0.857 0.000 2.552 105 S HA 0.074 4.270 4.470 -0.456 0.000 0.246 105 S C -0.411 173.951 174.600 -0.397 0.000 1.019 105 S CA 0.294 58.042 58.200 -0.753 0.000 1.045 105 S CB 0.049 62.481 63.200 -1.280 0.000 0.784 105 S HN -0.345 7.168 8.310 -1.327 0.000 0.453 106 V N -4.604 115.166 119.914 -0.241 0.000 3.219 106 V HA 0.079 4.115 4.120 -0.141 0.000 0.214 106 V C -0.890 175.159 176.094 -0.075 0.000 1.433 106 V CA 0.168 62.382 62.300 -0.144 0.000 1.301 106 V CB 1.079 32.824 31.823 -0.130 0.000 1.160 106 V HN -0.562 7.412 8.190 -0.199 0.096 0.505 107 N N 0.951 119.624 118.700 -0.046 0.000 2.617 107 N HA 0.185 4.915 4.740 -0.016 0.000 0.263 107 N C -1.796 173.723 175.510 0.015 0.000 1.074 107 N CA -0.585 52.458 53.050 -0.012 0.000 0.841 107 N CB 1.556 40.040 38.487 -0.004 0.000 1.221 107 N HN -0.313 8.037 8.380 -0.051 0.000 0.529 108 V N 3.463 123.387 119.914 0.016 0.000 2.416 108 V HA -0.247 3.910 4.120 0.061 0.000 0.260 108 V C 0.195 176.309 176.094 0.034 0.000 1.018 108 V CA 1.718 64.040 62.300 0.037 0.000 1.120 108 V CB -0.252 31.588 31.823 0.029 0.000 1.081 108 V HN 0.338 8.530 8.190 0.003 0.000 0.474 109 K N 8.255 128.682 120.400 0.045 0.000 2.593 109 K HA 0.221 4.557 4.320 0.026 0.000 0.208 109 K C -1.249 175.371 176.600 0.034 0.000 1.051 109 K CA 0.148 56.456 56.287 0.035 0.000 1.111 109 K CB 0.323 32.844 32.500 0.036 0.000 0.849 109 K HN 0.661 8.949 8.250 0.064 0.000 0.479 110 T N -4.252 110.323 114.554 0.036 0.000 3.168 110 T HA 0.145 4.508 4.350 0.021 0.000 0.373 110 T C -1.614 173.102 174.700 0.028 0.000 1.681 110 T CA -0.597 61.520 62.100 0.029 0.000 1.135 110 T CB 1.564 70.449 68.868 0.029 0.000 1.477 110 T HN -0.792 7.395 8.240 0.040 0.078 0.480 111 S N 2.229 117.939 115.700 0.017 0.000 2.655 111 S HA 0.221 4.702 4.470 0.019 0.000 0.231 111 S C -0.230 174.374 174.600 0.006 0.000 1.044 111 S CA 0.586 58.794 58.200 0.013 0.000 0.910 111 S CB 1.715 64.920 63.200 0.009 0.000 0.833 111 S HN 0.488 8.806 8.310 0.014 0.000 0.581 112 G N 1.106 109.908 108.800 0.003 0.000 4.328 112 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.133 112 G HA3 -0.014 3.943 3.960 -0.004 0.000 0.133 112 G C -1.931 172.969 174.900 -0.000 0.000 1.397 112 G CA 0.308 45.407 45.100 -0.002 0.000 1.001 112 G HN -0.489 7.804 8.290 0.005 0.000 0.325 113 P HA 0.103 4.525 4.420 0.003 0.000 0.222 113 P C -0.246 177.056 177.300 0.004 0.000 1.153 113 P CA 0.708 63.809 63.100 0.002 0.000 0.798 113 P CB -0.183 31.518 31.700 0.002 0.000 0.796 114 S N 0.606 116.309 115.700 0.004 0.000 2.544 114 S HA -0.086 4.387 4.470 0.005 0.000 0.290 114 S C -0.394 174.210 174.600 0.005 0.000 1.276 114 S CA 1.120 59.324 58.200 0.005 0.000 1.075 114 S CB 0.840 64.044 63.200 0.007 0.000 0.849 114 S HN -0.319 7.961 8.310 0.004 0.032 0.494 115 S N 1.663 117.367 115.700 0.006 0.000 2.643 115 S HA 0.249 4.722 4.470 0.006 0.000 0.270 115 S C -1.661 172.942 174.600 0.006 0.000 1.166 115 S CA -0.326 57.877 58.200 0.006 0.000 0.815 115 S CB 0.904 64.107 63.200 0.006 0.000 1.139 115 S HN 0.023 8.336 8.310 0.005 0.000 0.472 116 G N 0.000 108.804 108.800 0.006 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 116 G CA 0.000 45.103 45.100 0.006 0.000 0.502 116 G HN 0.000 8.294 8.290 0.006 0.000 0.925