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 1qll_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS YGAYGcNcGV LGRGKPKDAT DRccYVHKcc DATA SEQUENCE YKKLTGcNPK KDRYSYSWKD KTIVcGENNP cLKELcEcDK AVAIcLRENL DATA SEQUENCE GTYNKKYRYH LKPFcKKADK c 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.032 0.000 1.055 1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 1 S CB 0.000 63.257 63.200 0.095 0.000 0.593 2 L N -0.043 121.150 121.223 -0.051 0.000 2.089 2 L HA -0.108 4.232 4.340 -0.001 0.000 0.213 2 L C 2.197 178.950 176.870 -0.194 0.000 1.079 2 L CA 1.913 56.666 54.840 -0.145 0.000 0.758 2 L CB -0.819 41.063 42.059 -0.296 0.000 0.891 2 L HN 0.646 nan 8.230 nan 0.000 0.433 3 F N 0.103 120.050 119.950 -0.004 0.000 2.146 3 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 3 F C 2.504 178.299 175.800 -0.009 0.000 1.096 3 F CA 1.214 59.207 58.000 -0.012 0.000 1.275 3 F CB -0.478 38.503 39.000 -0.032 0.000 1.008 3 F HN -0.009 nan 8.300 nan 0.000 0.480 4 E N 0.228 120.497 120.200 0.116 0.000 2.047 4 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 4 E C 2.063 178.716 176.600 0.088 0.000 0.987 4 E CA 0.791 57.243 56.400 0.088 0.000 0.799 4 E CB -0.682 28.849 29.700 -0.281 0.000 0.752 4 E HN 0.224 nan 8.360 nan 0.000 0.449 5 L N 0.504 121.774 121.223 0.079 0.000 1.990 5 L HA -0.107 4.232 4.340 -0.001 0.000 0.213 5 L C 2.096 178.970 176.870 0.007 0.000 1.072 5 L CA 2.502 57.378 54.840 0.060 0.000 0.755 5 L CB -1.105 41.019 42.059 0.109 0.000 0.889 5 L HN 0.196 nan 8.230 nan 0.000 0.432 6 G N -0.993 107.817 108.800 0.017 0.000 2.418 6 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.217 6 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.217 6 G C 1.723 176.633 174.900 0.016 0.000 1.158 6 G CA 0.831 45.939 45.100 0.012 0.000 0.771 6 G HN 0.458 nan 8.290 nan 0.000 0.545 7 K N -0.319 120.115 120.400 0.056 0.000 2.057 7 K HA 0.014 4.333 4.320 -0.001 0.000 0.207 7 K C 2.596 179.196 176.600 0.001 0.000 1.049 7 K CA 1.022 57.339 56.287 0.049 0.000 0.931 7 K CB -0.232 32.349 32.500 0.134 0.000 0.714 7 K HN 0.295 nan 8.250 nan 0.000 0.440 8 M N 0.477 120.078 119.600 0.001 0.000 2.108 8 M HA -0.186 4.294 4.480 -0.001 0.000 0.261 8 M C 2.095 178.330 176.300 -0.109 0.000 1.066 8 M CA 1.550 56.797 55.300 -0.089 0.000 1.107 8 M CB -0.211 32.283 32.600 -0.176 0.000 1.356 8 M HN 0.179 nan 8.290 nan 0.000 0.406 9 I N -0.237 120.273 120.570 -0.100 0.000 2.252 9 I HA -0.293 3.877 4.170 -0.001 0.000 0.245 9 I C 2.357 178.429 176.117 -0.076 0.000 1.102 9 I CA 0.943 62.174 61.300 -0.114 0.000 1.385 9 I CB -0.297 37.625 38.000 -0.130 0.000 1.064 9 I HN 0.328 nan 8.210 nan 0.000 0.414 10 L N 0.425 121.607 121.223 -0.069 0.000 2.046 10 L HA -0.268 4.072 4.340 -0.001 0.000 0.208 10 L C 2.616 179.393 176.870 -0.154 0.000 1.077 10 L CA 1.715 56.508 54.840 -0.078 0.000 0.747 10 L CB -0.250 41.764 42.059 -0.076 0.000 0.896 10 L HN 0.344 nan 8.230 nan 0.000 0.432 11 Q N -0.689 118.945 119.800 -0.277 0.000 2.084 11 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 11 Q C 2.073 177.899 176.000 -0.291 0.000 0.978 11 Q CA 1.381 56.845 55.803 -0.565 0.000 0.844 11 Q CB 0.020 28.014 28.738 -1.239 0.000 0.898 11 Q HN 0.475 nan 8.270 nan 0.000 0.426 12 E N -0.044 120.089 120.200 -0.112 0.000 2.016 12 E HA -0.124 4.226 4.350 -0.001 0.000 0.190 12 E C 2.257 178.875 176.600 0.030 0.000 0.985 12 E CA 1.919 58.352 56.400 0.056 0.000 0.802 12 E CB -0.255 29.464 29.700 0.031 0.000 0.762 12 E HN 0.481 nan 8.360 nan 0.000 0.448 13 T N -2.848 111.698 114.554 -0.012 0.000 3.043 13 T HA 0.134 4.484 4.350 -0.001 0.000 0.263 13 T C 1.585 176.282 174.700 -0.004 0.000 1.094 13 T CA 1.211 63.313 62.100 0.003 0.000 1.127 13 T CB 0.137 69.023 68.868 0.032 0.000 0.905 13 T HN 0.301 nan 8.240 nan 0.000 0.490 14 G N 1.373 110.161 108.800 -0.021 0.000 2.184 14 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.264 14 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.264 14 G C 0.008 174.889 174.900 -0.032 0.000 0.975 14 G CA 0.276 45.361 45.100 -0.026 0.000 0.642 14 G HN 0.648 nan 8.290 nan 0.000 0.536 15 K N 0.348 120.733 120.400 -0.024 0.000 2.156 15 K HA 0.339 4.658 4.320 -0.001 0.000 0.254 15 K C -0.135 176.457 176.600 -0.014 0.000 0.950 15 K CA -1.090 55.171 56.287 -0.043 0.000 0.849 15 K CB 1.159 33.607 32.500 -0.087 0.000 1.100 15 K HN 0.137 nan 8.250 nan 0.000 0.434 16 N N 4.023 122.704 118.700 -0.031 0.000 2.434 16 N HA -0.007 4.732 4.740 -0.001 0.000 0.268 16 N C -1.641 173.879 175.510 0.018 0.000 1.256 16 N CA -1.205 51.842 53.050 -0.005 0.000 0.914 16 N CB 0.778 39.259 38.487 -0.009 0.000 1.088 16 N HN 0.237 nan 8.380 nan 0.000 0.478 17 P HA -0.068 nan 4.420 nan 0.000 0.217 17 P C 0.883 178.260 177.300 0.128 0.000 1.151 17 P CA 1.008 64.201 63.100 0.156 0.000 0.828 17 P CB 0.102 31.866 31.700 0.107 0.000 0.788 18 A N 1.047 123.913 122.820 0.075 0.000 1.877 18 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 18 A C 2.436 180.066 177.584 0.077 0.000 1.186 18 A CA 2.151 54.233 52.037 0.075 0.000 0.620 18 A CB -1.285 17.751 19.000 0.060 0.000 0.822 18 A HN 0.170 nan 8.150 nan 0.000 0.443 19 K N -0.544 119.886 120.400 0.051 0.000 2.025 19 K HA -0.075 4.244 4.320 -0.001 0.000 0.207 19 K C 2.110 178.670 176.600 -0.067 0.000 1.049 19 K CA 1.653 57.965 56.287 0.042 0.000 0.933 19 K CB -0.197 32.328 32.500 0.041 0.000 0.714 19 K HN 0.397 nan 8.250 nan 0.000 0.438 20 S N -0.477 115.125 115.700 -0.163 0.000 2.414 20 S HA -0.036 4.433 4.470 -0.001 0.000 0.227 20 S C 0.814 175.138 174.600 -0.459 0.000 1.022 20 S CA 0.791 58.751 58.200 -0.400 0.000 0.958 20 S CB -0.041 62.656 63.200 -0.840 0.000 0.797 20 S HN 0.387 nan 8.310 nan 0.000 0.493 21 Y N -0.356 120.003 120.300 0.098 0.000 2.499 21 Y HA 0.368 4.917 4.550 -0.001 0.000 0.253 21 Y C 2.102 178.063 175.900 0.101 0.000 1.105 21 Y CA -0.521 57.639 58.100 0.100 0.000 1.240 21 Y CB -0.475 37.988 38.460 0.004 0.000 1.289 21 Y HN 0.223 nan 8.280 nan 0.000 0.534 22 G N 0.366 109.273 108.800 0.180 0.000 2.509 22 G HA2 0.051 4.011 3.960 -0.001 0.000 0.218 22 G HA3 0.051 4.011 3.960 -0.001 0.000 0.218 22 G C 1.135 176.130 174.900 0.158 0.000 1.124 22 G CA 1.007 46.198 45.100 0.152 0.000 0.776 22 G HN 0.350 nan 8.290 nan 0.000 0.547 23 A N -1.293 121.628 122.820 0.169 0.000 2.569 23 A HA 0.484 4.803 4.320 -0.001 0.000 0.284 23 A C -0.338 177.356 177.584 0.183 0.000 0.948 23 A CA -0.632 51.510 52.037 0.174 0.000 1.007 23 A CB -0.094 19.025 19.000 0.200 0.000 1.232 23 A HN 0.190 nan 8.150 nan 0.000 0.530 24 Y N 1.436 121.779 120.300 0.072 0.000 2.442 24 Y HA 0.379 4.929 4.550 -0.001 0.000 0.330 24 Y C 1.313 177.221 175.900 0.014 0.000 1.129 24 Y CA 1.344 59.468 58.100 0.040 0.000 1.365 24 Y CB 0.239 38.734 38.460 0.057 0.000 1.233 24 Y HN 0.893 nan 8.280 nan 0.000 0.529 25 G N 3.471 112.069 108.800 -0.337 0.000 2.578 25 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.284 25 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.284 25 G C 0.788 175.543 174.900 -0.241 0.000 1.283 25 G CA 0.041 44.837 45.100 -0.506 0.000 0.944 25 G HN 0.886 nan 8.290 nan 0.000 0.558 26 c N 0.623 119.097 118.600 -0.209 0.000 2.696 26 c HA 0.282 4.851 4.570 -0.001 0.000 0.264 26 c C 2.022 176.142 174.090 0.050 0.000 1.288 26 c CA 0.796 57.114 56.329 -0.020 0.000 1.717 26 c CB -1.137 41.351 42.510 -0.037 0.000 1.893 26 c HN 0.613 nan 8.230 nan 0.000 0.577 27 N N -1.338 117.404 118.700 0.069 0.000 2.166 27 N HA 0.085 4.825 4.740 -0.001 0.000 0.222 27 N C -0.276 175.295 175.510 0.102 0.000 1.282 27 N CA 0.116 53.221 53.050 0.091 0.000 0.890 27 N CB 0.416 38.979 38.487 0.126 0.000 1.114 27 N HN 0.323 nan 8.380 nan 0.000 0.494 28 c N 1.884 120.571 118.600 0.146 0.000 2.514 28 c HA 0.648 5.217 4.570 -0.001 0.000 0.392 28 c C 1.501 175.685 174.090 0.157 0.000 1.294 28 c CA 0.271 56.696 56.329 0.161 0.000 1.957 28 c CB -0.075 42.587 42.510 0.253 0.000 2.541 28 c HN 0.719 nan 8.230 nan 0.000 0.569 29 G N 2.708 111.585 108.800 0.129 0.000 2.520 29 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.248 29 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.248 29 G C -0.081 174.879 174.900 0.099 0.000 1.161 29 G CA -0.044 45.129 45.100 0.121 0.000 0.946 29 G HN 1.709 nan 8.290 nan 0.000 0.565 30 V N 0.271 120.241 119.914 0.093 0.000 3.139 30 V HA 0.624 4.743 4.120 -0.001 0.000 0.307 30 V C 1.541 177.674 176.094 0.065 0.000 1.095 30 V CA 0.626 62.970 62.300 0.073 0.000 1.160 30 V CB 0.041 31.906 31.823 0.069 0.000 1.003 30 V HN 2.118 nan 8.190 nan 0.000 0.489 31 L N 0.661 121.913 121.223 0.048 0.000 2.935 31 L HA -0.064 4.275 4.340 -0.001 0.000 0.340 31 L C 1.019 177.906 176.870 0.029 0.000 1.039 31 L CA 0.542 55.403 54.840 0.035 0.000 1.216 31 L CB -1.907 40.174 42.059 0.036 0.000 1.046 31 L HN 1.124 nan 8.230 nan 0.000 0.445 32 G N -0.529 108.281 108.800 0.016 0.000 3.022 32 G HA2 0.624 4.583 3.960 -0.001 0.000 0.157 32 G HA3 0.624 4.583 3.960 -0.001 0.000 0.157 32 G C -0.344 174.555 174.900 -0.000 0.000 1.468 32 G CA -0.364 44.735 45.100 -0.002 0.000 1.058 32 G HN 0.549 nan 8.290 nan 0.000 0.581 33 R N -1.344 119.144 120.500 -0.019 0.000 2.674 33 R HA 0.640 4.980 4.340 -0.001 0.000 0.266 33 R C -0.148 176.185 176.300 0.054 0.000 1.016 33 R CA -0.102 55.998 56.100 -0.000 0.000 1.062 33 R CB 1.711 31.945 30.300 -0.111 0.000 1.142 33 R HN 0.704 nan 8.270 nan 0.000 0.517 34 G N 0.122 108.991 108.800 0.116 0.000 2.645 34 G HA2 0.224 4.184 3.960 -0.001 0.000 0.292 34 G HA3 0.224 4.184 3.960 -0.001 0.000 0.292 34 G C -1.617 173.361 174.900 0.131 0.000 1.415 34 G CA -0.903 44.260 45.100 0.105 0.000 0.785 34 G HN 0.432 nan 8.290 nan 0.000 0.483 35 K N 1.093 121.529 120.400 0.061 0.000 2.472 35 K HA 0.263 4.582 4.320 -0.001 0.000 0.280 35 K C -2.084 174.477 176.600 -0.065 0.000 1.028 35 K CA -0.612 55.668 56.287 -0.011 0.000 1.045 35 K CB 0.373 32.861 32.500 -0.022 0.000 0.902 35 K HN 0.074 nan 8.250 nan 0.000 0.478 36 P HA 0.004 nan 4.420 nan 0.000 0.268 36 P C -0.285 176.894 177.300 -0.201 0.000 1.205 36 P CA -0.173 62.838 63.100 -0.149 0.000 0.771 36 P CB 0.818 32.408 31.700 -0.184 0.000 0.858 37 K N 1.274 121.489 120.400 -0.309 0.000 2.211 37 K HA 0.033 4.352 4.320 -0.001 0.000 0.201 37 K C 0.527 176.955 176.600 -0.286 0.000 1.052 37 K CA 1.198 57.219 56.287 -0.443 0.000 0.973 37 K CB 0.024 31.878 32.500 -1.077 0.000 0.766 37 K HN 0.684 nan 8.250 nan 0.000 0.466 38 D N -2.791 117.504 120.400 -0.176 0.000 2.851 38 D HA 0.173 4.812 4.640 -0.001 0.000 0.339 38 D C 0.357 176.642 176.300 -0.026 0.000 1.347 38 D CA -0.220 53.748 54.000 -0.053 0.000 0.888 38 D CB 0.191 41.013 40.800 0.036 0.000 1.431 38 D HN -0.172 nan 8.370 nan 0.000 0.509 39 A N -0.375 122.448 122.820 0.005 0.000 1.929 39 A HA 0.002 4.322 4.320 -0.001 0.000 0.216 39 A C 1.933 179.514 177.584 -0.004 0.000 1.176 39 A CA 2.260 54.294 52.037 -0.005 0.000 0.628 39 A CB -1.200 17.805 19.000 0.007 0.000 0.816 39 A HN 0.591 nan 8.150 nan 0.000 0.444 40 T N 0.056 114.616 114.554 0.010 0.000 2.684 40 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 40 T C 1.719 176.401 174.700 -0.029 0.000 1.036 40 T CA 1.849 63.923 62.100 -0.043 0.000 1.148 40 T CB -0.413 68.365 68.868 -0.150 0.000 0.863 40 T HN 0.541 nan 8.240 nan 0.000 0.436 41 D N 0.362 120.791 120.400 0.048 0.000 2.144 41 D HA -0.041 4.599 4.640 -0.001 0.000 0.199 41 D C 2.338 178.662 176.300 0.040 0.000 0.984 41 D CA 0.894 54.938 54.000 0.072 0.000 0.834 41 D CB -0.139 40.669 40.800 0.014 0.000 0.955 41 D HN 0.203 nan 8.370 nan 0.000 0.465 42 R N -0.694 119.804 120.500 -0.004 0.000 2.096 42 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 42 R C 2.402 178.732 176.300 0.049 0.000 1.127 42 R CA 1.173 57.270 56.100 -0.006 0.000 0.968 42 R CB -0.319 29.942 30.300 -0.063 0.000 0.861 42 R HN 0.262 nan 8.270 nan 0.000 0.440 43 c N -0.702 117.902 118.600 0.005 0.000 2.401 43 c HA -0.184 4.386 4.570 -0.001 0.000 0.276 43 c C 2.749 176.845 174.090 0.010 0.000 1.233 43 c CA 0.513 56.833 56.329 -0.015 0.000 1.753 43 c CB -0.948 41.512 42.510 -0.084 0.000 2.029 43 c HN 0.654 nan 8.230 nan 0.000 0.478 44 c N -1.082 117.528 118.600 0.016 0.000 2.446 44 c HA -0.076 4.494 4.570 -0.001 0.000 0.279 44 c C 2.490 176.639 174.090 0.098 0.000 1.366 44 c CA 0.637 56.994 56.329 0.047 0.000 1.763 44 c CB -1.645 40.896 42.510 0.052 0.000 1.929 44 c HN 0.716 nan 8.230 nan 0.000 0.509 45 Y N 1.609 121.901 120.300 -0.013 0.000 2.145 45 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 45 Y C 2.356 178.239 175.900 -0.028 0.000 1.145 45 Y CA 1.804 59.890 58.100 -0.022 0.000 1.148 45 Y CB -0.444 38.001 38.460 -0.025 0.000 0.981 45 Y HN 0.107 nan 8.280 nan 0.000 0.507 46 V N 0.528 120.572 119.914 0.217 0.000 2.343 46 V HA -0.338 3.781 4.120 -0.001 0.000 0.247 46 V C 2.490 178.585 176.094 0.002 0.000 1.051 46 V CA 2.345 64.712 62.300 0.112 0.000 1.036 46 V CB -0.992 30.895 31.823 0.106 0.000 0.654 46 V HN 0.608 nan 8.190 nan 0.000 0.451 47 H N 0.695 119.691 119.070 -0.123 0.000 2.290 47 H HA -0.199 4.356 4.556 -0.001 0.000 0.298 47 H C 2.441 177.545 175.328 -0.372 0.000 1.087 47 H CA 2.192 58.091 56.048 -0.247 0.000 1.291 47 H CB 0.152 29.754 29.762 -0.265 0.000 1.369 47 H HN 0.357 nan 8.280 nan 0.000 0.492 48 K N -0.214 119.939 120.400 -0.412 0.000 2.097 48 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 48 K C 2.522 178.953 176.600 -0.282 0.000 1.049 48 K CA 1.221 57.255 56.287 -0.422 0.000 0.933 48 K CB -0.008 32.336 32.500 -0.259 0.000 0.717 48 K HN 0.311 nan 8.250 nan 0.000 0.442 49 c N 0.031 118.469 118.600 -0.269 0.000 2.422 49 c HA -0.128 4.442 4.570 -0.001 0.000 0.279 49 c C 2.905 176.931 174.090 -0.106 0.000 1.305 49 c CA 0.104 56.321 56.329 -0.188 0.000 1.757 49 c CB -0.870 41.530 42.510 -0.182 0.000 1.962 49 c HN 0.657 nan 8.230 nan 0.000 0.499 50 c N -0.123 118.407 118.600 -0.117 0.000 2.425 50 c HA -0.129 4.440 4.570 -0.001 0.000 0.277 50 c C 2.602 176.710 174.090 0.030 0.000 1.280 50 c CA 0.938 57.238 56.329 -0.049 0.000 1.744 50 c CB -1.456 41.026 42.510 -0.046 0.000 1.989 50 c HN 0.657 nan 8.230 nan 0.000 0.491 51 Y N 1.395 121.571 120.300 -0.207 0.000 2.352 51 Y HA -0.049 4.500 4.550 -0.001 0.000 0.292 51 Y C 2.453 178.284 175.900 -0.116 0.000 1.136 51 Y CA 1.030 59.025 58.100 -0.176 0.000 1.227 51 Y CB -0.771 37.555 38.460 -0.222 0.000 0.991 51 Y HN 0.464 nan 8.280 nan 0.000 0.545 52 K N 0.123 120.543 120.400 0.032 0.000 2.209 52 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 52 K C 1.758 178.351 176.600 -0.012 0.000 1.048 52 K CA 1.305 57.587 56.287 -0.007 0.000 0.940 52 K CB -0.100 32.380 32.500 -0.034 0.000 0.729 52 K HN 0.207 nan 8.250 nan 0.000 0.451 53 K N 0.754 121.149 120.400 -0.009 0.000 2.288 53 K HA 0.012 4.331 4.320 -0.001 0.000 0.201 53 K C 0.568 177.157 176.600 -0.019 0.000 1.048 53 K CA 0.504 56.783 56.287 -0.013 0.000 0.956 53 K CB 0.089 32.583 32.500 -0.009 0.000 0.746 53 K HN 0.060 nan 8.250 nan 0.000 0.461 54 L N 2.374 123.580 121.223 -0.027 0.000 2.384 54 L HA 0.099 4.439 4.340 -0.001 0.000 0.258 54 L C 0.572 177.413 176.870 -0.047 0.000 1.266 54 L CA -0.177 54.635 54.840 -0.047 0.000 1.162 54 L CB -0.380 41.628 42.059 -0.086 0.000 1.375 54 L HN 0.191 nan 8.230 nan 0.000 0.420 55 T N -3.804 110.729 114.554 -0.034 0.000 3.081 55 T HA 0.029 4.378 4.350 -0.001 0.000 0.250 55 T C 1.603 176.286 174.700 -0.029 0.000 1.100 55 T CA 0.461 62.542 62.100 -0.032 0.000 1.038 55 T CB 0.429 69.283 68.868 -0.022 0.000 0.962 55 T HN 0.547 nan 8.240 nan 0.000 0.516 56 G N 1.018 109.801 108.800 -0.029 0.000 3.141 56 G HA2 0.361 4.320 3.960 -0.001 0.000 0.218 56 G HA3 0.361 4.320 3.960 -0.001 0.000 0.218 56 G C 0.512 175.398 174.900 -0.023 0.000 1.170 56 G CA 0.305 45.392 45.100 -0.022 0.000 0.769 56 G HN 0.825 nan 8.290 nan 0.000 0.546 57 c N -1.922 116.657 118.600 -0.035 0.000 3.332 57 c HA 0.716 5.286 4.570 -0.001 0.000 0.329 57 c C -0.905 173.151 174.090 -0.057 0.000 1.434 57 c CA -1.677 54.633 56.329 -0.032 0.000 1.314 57 c CB 1.649 44.147 42.510 -0.020 0.000 1.664 57 c HN 0.046 nan 8.230 nan 0.000 0.457 58 N N 1.269 119.940 118.700 -0.048 0.000 2.511 58 N HA 0.445 5.185 4.740 -0.001 0.000 0.249 58 N C -1.907 173.541 175.510 -0.102 0.000 0.971 58 N CA -1.801 51.208 53.050 -0.068 0.000 0.938 58 N CB 1.789 40.259 38.487 -0.028 0.000 1.131 58 N HN 0.466 nan 8.380 nan 0.000 0.505 59 P HA -0.069 nan 4.420 nan 0.000 0.217 59 P C 0.783 177.988 177.300 -0.159 0.000 1.150 59 P CA 1.372 64.237 63.100 -0.393 0.000 0.832 59 P CB 0.621 31.692 31.700 -1.048 0.000 0.787 60 K N -0.312 120.039 120.400 -0.082 0.000 2.062 60 K HA -0.021 4.298 4.320 -0.001 0.000 0.205 60 K C 1.843 178.443 176.600 -0.000 0.000 1.051 60 K CA 1.099 57.377 56.287 -0.014 0.000 0.941 60 K CB 0.020 32.518 32.500 -0.004 0.000 0.719 60 K HN 0.100 nan 8.250 nan 0.000 0.440 61 K N 0.056 120.462 120.400 0.010 0.000 2.399 61 K HA 0.095 4.415 4.320 -0.001 0.000 0.196 61 K C -0.356 176.281 176.600 0.060 0.000 1.103 61 K CA 0.119 56.434 56.287 0.047 0.000 0.986 61 K CB 0.530 33.054 32.500 0.041 0.000 0.952 61 K HN 0.030 nan 8.250 nan 0.000 0.541 62 D N 2.899 123.327 120.400 0.047 0.000 2.383 62 D HA 0.070 4.709 4.640 -0.001 0.000 0.252 62 D C 0.391 176.739 176.300 0.081 0.000 1.166 62 D CA 0.273 54.312 54.000 0.066 0.000 0.879 62 D CB 0.802 41.642 40.800 0.066 0.000 1.164 62 D HN -0.118 nan 8.370 nan 0.000 0.462 63 R N 2.111 122.642 120.500 0.051 0.000 2.615 63 R HA 0.409 4.748 4.340 -0.001 0.000 0.270 63 R C -0.110 176.221 176.300 0.051 0.000 1.081 63 R CA -0.375 55.709 56.100 -0.027 0.000 1.154 63 R CB 0.312 30.597 30.300 -0.026 0.000 1.063 63 R HN 0.524 nan 8.270 nan 0.000 0.519 64 Y N -3.192 117.169 120.300 0.102 0.000 2.670 64 Y HA 0.522 5.071 4.550 -0.000 0.000 0.334 64 Y C -0.973 175.003 175.900 0.127 0.000 1.185 64 Y CA -1.506 56.651 58.100 0.096 0.000 1.053 64 Y CB 0.677 39.191 38.460 0.091 0.000 1.298 64 Y HN 0.585 nan 8.280 nan 0.000 0.459 65 S N 0.809 116.743 115.700 0.390 0.000 2.638 65 S HA 0.860 5.329 4.470 -0.001 0.000 0.298 65 S C -1.340 173.528 174.600 0.447 0.000 1.111 65 S CA -0.551 57.826 58.200 0.295 0.000 1.027 65 S CB 1.958 65.242 63.200 0.139 0.000 1.064 65 S HN 1.301 nan 8.310 nan 0.000 0.525 66 Y N -1.354 119.071 120.300 0.208 0.000 2.677 66 Y HA 0.763 5.312 4.550 -0.001 0.000 0.334 66 Y C -1.143 174.850 175.900 0.155 0.000 1.196 66 Y CA -0.935 57.281 58.100 0.194 0.000 1.059 66 Y CB 0.683 39.306 38.460 0.271 0.000 1.315 66 Y HN 0.961 nan 8.280 nan 0.000 0.455 67 S N 1.117 116.931 115.700 0.190 0.000 2.595 67 S HA 0.449 4.918 4.470 -0.001 0.000 0.281 67 S C -1.930 172.864 174.600 0.322 0.000 1.117 67 S CA -0.730 57.504 58.200 0.057 0.000 0.873 67 S CB 2.059 65.293 63.200 0.058 0.000 1.108 67 S HN 1.142 nan 8.310 nan 0.000 0.477 68 W N 2.496 123.822 121.300 0.045 0.000 2.295 68 W HA 0.479 5.138 4.660 -0.001 0.000 0.333 68 W C -1.092 175.459 176.519 0.053 0.000 0.990 68 W CA -0.539 56.869 57.345 0.105 0.000 1.453 68 W CB 0.512 30.025 29.460 0.088 0.000 1.263 68 W HN 0.710 nan 8.180 nan 0.000 0.380 69 K N 5.918 126.234 120.400 -0.140 0.000 2.450 69 K HA 0.075 4.394 4.320 -0.001 0.000 0.257 69 K C -0.138 176.287 176.600 -0.291 0.000 0.953 69 K CA -0.373 55.816 56.287 -0.163 0.000 0.844 69 K CB 0.811 33.282 32.500 -0.048 0.000 1.103 69 K HN 0.428 nan 8.250 nan 0.000 0.429 70 D N 4.553 124.772 120.400 -0.301 0.000 2.704 70 D HA -0.193 4.447 4.640 -0.001 0.000 0.232 70 D C -0.819 175.203 176.300 -0.463 0.000 1.183 70 D CA 1.034 54.856 54.000 -0.298 0.000 0.647 70 D CB -0.414 40.284 40.800 -0.170 0.000 1.013 70 D HN 0.808 nan 8.370 nan 0.000 0.415 71 K N -1.566 118.296 120.400 -0.896 0.000 3.148 71 K HA -0.246 4.074 4.320 -0.001 0.000 0.267 71 K C 0.210 176.173 176.600 -1.063 0.000 0.996 71 K CA 1.334 56.780 56.287 -1.402 0.000 0.737 71 K CB -1.626 30.546 32.500 -0.547 0.000 1.308 71 K HN 0.528 nan 8.250 nan 0.000 0.470 72 T N -1.114 112.938 114.554 -0.836 0.000 2.933 72 T HA 0.569 4.918 4.350 -0.001 0.000 0.305 72 T C -0.338 174.356 174.700 -0.009 0.000 1.092 72 T CA -0.976 60.959 62.100 -0.276 0.000 1.008 72 T CB 1.368 70.148 68.868 -0.146 0.000 1.102 72 T HN 0.207 nan 8.240 nan 0.000 0.469 73 I N 3.983 124.669 120.570 0.192 0.000 2.452 73 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 73 I C 0.191 176.417 176.117 0.183 0.000 1.079 73 I CA -0.501 60.976 61.300 0.294 0.000 1.387 73 I CB 1.267 39.370 38.000 0.172 0.000 1.404 73 I HN 0.451 nan 8.210 nan 0.000 0.522 74 V N 7.477 127.539 119.914 0.246 0.000 2.376 74 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 74 V C -0.072 176.146 176.094 0.206 0.000 1.015 74 V CA -0.523 61.874 62.300 0.160 0.000 0.834 74 V CB 1.132 33.012 31.823 0.095 0.000 1.001 74 V HN 0.882 nan 8.190 nan 0.000 0.428 75 c N 6.630 125.310 118.600 0.133 0.000 2.633 75 c HA 0.514 5.083 4.570 -0.001 0.000 0.415 75 c C 1.520 175.678 174.090 0.114 0.000 1.393 75 c CA 0.517 56.918 56.329 0.120 0.000 1.700 75 c CB -0.642 41.872 42.510 0.006 0.000 2.541 75 c HN 1.133 nan 8.230 nan 0.000 0.603 76 G N 3.354 112.248 108.800 0.156 0.000 2.651 76 G HA2 0.305 4.265 3.960 -0.001 0.000 0.260 76 G HA3 0.305 4.265 3.960 -0.001 0.000 0.260 76 G C 0.960 175.903 174.900 0.072 0.000 1.216 76 G CA 0.044 45.212 45.100 0.112 0.000 0.913 76 G HN 0.805 nan 8.290 nan 0.000 0.535 77 E N 0.747 120.981 120.200 0.056 0.000 2.013 77 E HA -0.214 4.135 4.350 -0.001 0.000 0.202 77 E C 0.953 177.575 176.600 0.037 0.000 1.018 77 E CA 1.219 57.641 56.400 0.037 0.000 0.834 77 E CB -1.270 28.448 29.700 0.031 0.000 0.770 77 E HN 0.657 nan 8.360 nan 0.000 0.459 78 N N 1.849 120.579 118.700 0.051 0.000 6.224 78 N HA -0.229 4.511 4.740 -0.001 0.000 0.381 78 N C -0.059 175.469 175.510 0.030 0.000 0.928 78 N CA 1.475 54.557 53.050 0.054 0.000 1.356 78 N CB -1.166 37.367 38.487 0.076 0.000 0.788 78 N HN 0.584 nan 8.380 nan 0.000 0.448 79 N N 0.085 118.801 118.700 0.028 0.000 2.413 79 N HA 0.399 5.139 4.740 -0.001 0.000 0.266 79 N C -2.144 173.366 175.510 0.001 0.000 1.238 79 N CA -1.225 51.834 53.050 0.014 0.000 0.972 79 N CB 0.011 38.508 38.487 0.016 0.000 1.210 79 N HN 0.146 nan 8.380 nan 0.000 0.547 80 P HA -0.194 nan 4.420 nan 0.000 0.215 80 P C 1.179 178.466 177.300 -0.022 0.000 1.163 80 P CA 1.276 64.369 63.100 -0.012 0.000 0.894 80 P CB -0.148 31.547 31.700 -0.009 0.000 0.791 81 c N -1.282 117.306 118.600 -0.019 0.000 2.429 81 c HA -0.075 4.494 4.570 -0.001 0.000 0.277 81 c C 2.641 176.706 174.090 -0.042 0.000 1.262 81 c CA 0.630 56.942 56.329 -0.029 0.000 1.733 81 c CB -1.878 40.618 42.510 -0.023 0.000 2.010 81 c HN 0.107 nan 8.230 nan 0.000 0.483 82 L N 0.750 121.958 121.223 -0.025 0.000 2.201 82 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 82 L C 2.570 179.349 176.870 -0.153 0.000 1.105 82 L CA 1.333 56.152 54.840 -0.035 0.000 0.775 82 L CB -0.658 41.438 42.059 0.062 0.000 0.913 82 L HN 0.299 nan 8.230 nan 0.000 0.440 83 K N 0.421 120.760 120.400 -0.103 0.000 2.062 83 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 83 K C 1.982 178.501 176.600 -0.136 0.000 1.051 83 K CA 1.295 57.512 56.287 -0.117 0.000 0.941 83 K CB -0.022 32.446 32.500 -0.054 0.000 0.719 83 K HN 0.041 nan 8.250 nan 0.000 0.440 84 E N 0.429 120.571 120.200 -0.096 0.000 2.106 84 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 84 E C 1.883 178.433 176.600 -0.084 0.000 0.984 84 E CA 0.749 57.107 56.400 -0.070 0.000 0.806 84 E CB -0.413 29.260 29.700 -0.044 0.000 0.750 84 E HN 0.247 nan 8.360 nan 0.000 0.458 85 L N 0.782 121.927 121.223 -0.130 0.000 2.017 85 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 85 L C 2.534 179.270 176.870 -0.224 0.000 1.073 85 L CA 1.780 56.544 54.840 -0.128 0.000 0.745 85 L CB -1.061 40.914 42.059 -0.140 0.000 0.894 85 L HN 0.219 nan 8.230 nan 0.000 0.432 86 c N -0.059 118.199 118.600 -0.571 0.000 2.429 86 c HA -0.123 4.446 4.570 -0.001 0.000 0.277 86 c C 2.725 176.669 174.090 -0.243 0.000 1.262 86 c CA 0.972 56.865 56.329 -0.728 0.000 1.733 86 c CB -0.922 41.107 42.510 -0.802 0.000 2.010 86 c HN 0.627 nan 8.230 nan 0.000 0.483 87 E N 0.015 120.124 120.200 -0.152 0.000 2.077 87 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 87 E C 2.299 178.896 176.600 -0.006 0.000 0.989 87 E CA 1.624 57.986 56.400 -0.064 0.000 0.800 87 E CB -0.799 28.873 29.700 -0.046 0.000 0.746 87 E HN 0.766 nan 8.360 nan 0.000 0.452 88 c N 1.477 120.103 118.600 0.044 0.000 2.413 88 c HA -0.141 4.428 4.570 -0.001 0.000 0.276 88 c C 2.281 176.495 174.090 0.206 0.000 1.236 88 c CA 0.755 57.168 56.329 0.140 0.000 1.735 88 c CB -0.836 41.805 42.510 0.218 0.000 2.031 88 c HN 0.395 nan 8.230 nan 0.000 0.474 89 D N 0.453 120.969 120.400 0.192 0.000 2.144 89 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 89 D C 2.159 178.438 176.300 -0.035 0.000 0.978 89 D CA 1.078 55.155 54.000 0.129 0.000 0.833 89 D CB -0.488 40.439 40.800 0.212 0.000 0.961 89 D HN 0.570 nan 8.370 nan 0.000 0.470 90 K N 0.765 121.138 120.400 -0.046 0.000 2.057 90 K HA -0.080 4.240 4.320 -0.001 0.000 0.207 90 K C 1.989 178.555 176.600 -0.056 0.000 1.049 90 K CA 1.303 57.549 56.287 -0.068 0.000 0.931 90 K CB -0.038 32.429 32.500 -0.055 0.000 0.714 90 K HN 0.016 nan 8.250 nan 0.000 0.440 91 A N 0.885 123.684 122.820 -0.035 0.000 1.933 91 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 91 A C 2.231 179.767 177.584 -0.080 0.000 1.175 91 A CA 1.500 53.516 52.037 -0.036 0.000 0.628 91 A CB -0.708 18.288 19.000 -0.006 0.000 0.814 91 A HN 0.248 nan 8.150 nan 0.000 0.444 92 V N -0.258 119.572 119.914 -0.141 0.000 2.427 92 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 92 V C 2.810 178.738 176.094 -0.277 0.000 1.051 92 V CA 2.091 64.228 62.300 -0.272 0.000 1.048 92 V CB -0.651 30.801 31.823 -0.619 0.000 0.666 92 V HN 0.598 nan 8.190 nan 0.000 0.456 93 A N -0.229 122.451 122.820 -0.234 0.000 1.902 93 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 93 A C 2.103 179.606 177.584 -0.136 0.000 1.181 93 A CA 2.118 54.034 52.037 -0.202 0.000 0.623 93 A CB -0.558 18.356 19.000 -0.143 0.000 0.818 93 A HN 0.570 nan 8.150 nan 0.000 0.443 94 I N -1.160 119.360 120.570 -0.085 0.000 2.202 94 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 94 I C 2.675 178.754 176.117 -0.063 0.000 1.091 94 I CA 1.223 62.497 61.300 -0.045 0.000 1.368 94 I CB -0.423 37.564 38.000 -0.022 0.000 1.058 94 I HN 0.517 nan 8.210 nan 0.000 0.410 95 c N 1.137 119.686 118.600 -0.084 0.000 2.413 95 c HA -0.176 4.393 4.570 -0.001 0.000 0.276 95 c C 2.784 176.811 174.090 -0.104 0.000 1.236 95 c CA 1.031 57.311 56.329 -0.081 0.000 1.735 95 c CB -1.044 41.413 42.510 -0.087 0.000 2.031 95 c HN 0.400 nan 8.230 nan 0.000 0.474 96 L N 0.275 121.386 121.223 -0.186 0.000 2.083 96 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 96 L C 3.011 179.815 176.870 -0.109 0.000 1.083 96 L CA 1.689 56.386 54.840 -0.238 0.000 0.752 96 L CB -0.841 40.864 42.059 -0.589 0.000 0.899 96 L HN 0.367 nan 8.230 nan 0.000 0.433 97 R N 0.602 121.050 120.500 -0.086 0.000 2.092 97 R HA -0.158 4.182 4.340 -0.001 0.000 0.231 97 R C 2.007 178.305 176.300 -0.002 0.000 1.119 97 R CA 1.396 57.481 56.100 -0.024 0.000 0.970 97 R CB -0.065 30.230 30.300 -0.009 0.000 0.864 97 R HN 0.442 nan 8.270 nan 0.000 0.440 98 E N -0.039 120.154 120.200 -0.011 0.000 2.153 98 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 98 E C 0.811 177.418 176.600 0.012 0.000 0.988 98 E CA 0.859 57.259 56.400 0.000 0.000 0.811 98 E CB 0.045 29.740 29.700 -0.008 0.000 0.746 98 E HN 0.340 nan 8.360 nan 0.000 0.466 99 N N 0.322 119.031 118.700 0.015 0.000 2.279 99 N HA 0.084 4.824 4.740 -0.001 0.000 0.226 99 N C 1.079 176.639 175.510 0.084 0.000 1.126 99 N CA 0.032 53.105 53.050 0.039 0.000 0.846 99 N CB 0.571 39.072 38.487 0.024 0.000 1.050 99 N HN 0.160 nan 8.380 nan 0.000 0.502 100 L N 0.141 121.409 121.223 0.075 0.000 2.191 100 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 100 L C 2.368 179.303 176.870 0.108 0.000 1.103 100 L CA 0.940 55.838 54.840 0.097 0.000 0.769 100 L CB -0.354 41.728 42.059 0.038 0.000 0.908 100 L HN 0.214 nan 8.230 nan 0.000 0.438 101 G N -0.813 108.034 108.800 0.079 0.000 2.450 101 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 101 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 101 G C 1.457 176.414 174.900 0.096 0.000 1.130 101 G CA 1.355 46.498 45.100 0.072 0.000 0.760 101 G HN 0.465 nan 8.290 nan 0.000 0.557 102 T N -3.607 111.016 114.554 0.115 0.000 3.092 102 T HA 0.249 4.598 4.350 -0.001 0.000 0.258 102 T C 0.563 175.372 174.700 0.181 0.000 1.031 102 T CA -0.796 61.378 62.100 0.124 0.000 0.925 102 T CB -0.250 68.674 68.868 0.093 0.000 1.036 102 T HN 0.161 nan 8.240 nan 0.000 0.544 103 Y N 3.054 123.405 120.300 0.086 0.000 2.721 103 Y HA 0.179 4.729 4.550 -0.001 0.000 0.329 103 Y C 0.311 176.317 175.900 0.177 0.000 1.211 103 Y CA -0.260 57.912 58.100 0.121 0.000 1.512 103 Y CB 0.102 38.584 38.460 0.036 0.000 1.249 103 Y HN 0.320 nan 8.280 nan 0.000 0.549 104 N N 5.478 124.127 118.700 -0.085 0.000 2.443 104 N HA 0.159 4.898 4.740 -0.001 0.000 0.269 104 N C 0.397 175.758 175.510 -0.249 0.000 0.985 104 N CA -0.635 52.359 53.050 -0.092 0.000 0.921 104 N CB 0.844 39.266 38.487 -0.107 0.000 1.195 104 N HN 0.726 nan 8.380 nan 0.000 0.492 105 K N 1.846 122.200 120.400 -0.076 0.000 2.211 105 K HA -0.189 4.130 4.320 -0.001 0.000 0.204 105 K C 1.764 178.265 176.600 -0.164 0.000 1.047 105 K CA 1.032 57.301 56.287 -0.031 0.000 0.935 105 K CB 0.080 32.616 32.500 0.060 0.000 0.728 105 K HN 0.567 nan 8.250 nan 0.000 0.452 106 K N 0.135 120.362 120.400 -0.290 0.000 2.360 106 K HA -0.164 4.155 4.320 -0.001 0.000 0.201 106 K C 0.626 176.973 176.600 -0.422 0.000 1.046 106 K CA 1.356 57.431 56.287 -0.353 0.000 0.945 106 K CB 0.027 32.273 32.500 -0.422 0.000 0.750 106 K HN 0.155 nan 8.250 nan 0.000 0.464 107 Y N 0.717 120.801 120.300 -0.361 0.000 2.458 107 Y HA 0.253 4.802 4.550 -0.001 0.000 0.256 107 Y C 2.154 177.657 175.900 -0.661 0.000 1.159 107 Y CA -0.600 57.172 58.100 -0.547 0.000 1.261 107 Y CB -0.021 37.789 38.460 -1.083 0.000 1.119 107 Y HN 0.042 nan 8.280 nan 0.000 0.524 108 R N 0.284 120.554 120.500 -0.384 0.000 2.096 108 R HA -0.192 4.148 4.340 -0.001 0.000 0.240 108 R C -0.316 175.742 176.300 -0.403 0.000 1.139 108 R CA 1.733 57.622 56.100 -0.351 0.000 0.952 108 R CB -0.263 29.781 30.300 -0.426 0.000 0.854 108 R HN 0.253 nan 8.270 nan 0.000 0.436 109 Y N 0.212 120.538 120.300 0.044 0.000 2.806 109 Y HA 0.239 4.788 4.550 -0.001 0.000 0.364 109 Y C -0.659 175.282 175.900 0.070 0.000 1.101 109 Y CA -0.895 57.242 58.100 0.062 0.000 1.256 109 Y CB -0.016 38.466 38.460 0.037 0.000 1.363 109 Y HN 0.125 nan 8.280 nan 0.000 0.592 110 H N 1.493 120.609 119.070 0.077 0.000 2.732 110 H HA 0.214 4.770 4.556 -0.001 0.000 0.351 110 H C -0.318 175.076 175.328 0.111 0.000 1.090 110 H CA -0.200 55.891 56.048 0.072 0.000 1.431 110 H CB 0.818 30.586 29.762 0.009 0.000 1.447 110 H HN 0.268 nan 8.280 nan 0.000 0.582 111 L N 6.170 127.185 121.223 -0.348 0.000 2.385 111 L HA 0.055 4.395 4.340 -0.001 0.000 0.285 111 L C 1.342 178.229 176.870 0.029 0.000 1.125 111 L CA 0.511 55.320 54.840 -0.052 0.000 0.890 111 L CB 0.060 42.185 42.059 0.109 0.000 1.251 111 L HN 0.820 nan 8.230 nan 0.000 0.445 112 K N 2.966 123.424 120.400 0.096 0.000 2.097 112 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 112 K C -0.549 176.061 176.600 0.017 0.000 1.049 112 K CA 1.052 57.414 56.287 0.125 0.000 0.933 112 K CB -0.530 32.034 32.500 0.107 0.000 0.717 112 K HN 0.426 nan 8.250 nan 0.000 0.442 113 P HA -0.151 nan 4.420 nan 0.000 0.218 113 P C 0.418 177.445 177.300 -0.455 0.000 1.146 113 P CA 1.149 64.055 63.100 -0.323 0.000 0.813 113 P CB 0.014 31.433 31.700 -0.469 0.000 0.778 114 F N -2.148 117.810 119.950 0.014 0.000 2.731 114 F HA 0.085 4.611 4.527 -0.001 0.000 0.304 114 F C 1.164 176.996 175.800 0.054 0.000 1.133 114 F CA -0.529 57.482 58.000 0.018 0.000 1.380 114 F CB -1.149 37.846 39.000 -0.008 0.000 1.079 114 F HN -0.176 nan 8.300 nan 0.000 0.550 115 c N 1.410 120.109 118.600 0.164 0.000 2.644 115 c HA 0.265 4.835 4.570 -0.001 0.000 0.417 115 c C 0.993 175.141 174.090 0.096 0.000 1.304 115 c CA -0.966 55.453 56.329 0.150 0.000 2.035 115 c CB 0.046 42.629 42.510 0.121 0.000 2.673 115 c HN 0.292 nan 8.230 nan 0.000 0.602 116 K N 2.724 123.174 120.400 0.083 0.000 2.355 116 K HA 0.135 4.455 4.320 -0.001 0.000 0.270 116 K C -0.124 176.507 176.600 0.050 0.000 1.003 116 K CA 0.491 56.813 56.287 0.058 0.000 0.957 116 K CB 0.318 32.844 32.500 0.044 0.000 0.939 116 K HN 0.572 nan 8.250 nan 0.000 0.482 117 K N 1.723 122.149 120.400 0.043 0.000 2.436 117 K HA 0.210 4.530 4.320 -0.001 0.000 0.275 117 K C -0.453 176.184 176.600 0.062 0.000 0.999 117 K CA 0.102 56.416 56.287 0.044 0.000 0.980 117 K CB 0.624 33.144 32.500 0.033 0.000 0.919 117 K HN 0.748 nan 8.250 nan 0.000 0.484 118 A N 3.115 125.987 122.820 0.086 0.000 2.322 118 A HA 0.132 4.452 4.320 -0.001 0.000 0.269 118 A C -0.355 177.308 177.584 0.132 0.000 1.094 118 A CA -0.597 51.535 52.037 0.159 0.000 0.807 118 A CB 0.341 19.475 19.000 0.223 0.000 1.047 118 A HN 0.721 nan 8.150 nan 0.000 0.487 119 D N 1.164 121.669 120.400 0.176 0.000 2.361 119 D HA 0.115 4.754 4.640 -0.001 0.000 0.239 119 D C 0.149 176.526 176.300 0.128 0.000 1.200 119 D CA 0.295 54.373 54.000 0.130 0.000 0.915 119 D CB 0.574 41.444 40.800 0.118 0.000 1.170 119 D HN 0.376 nan 8.370 nan 0.000 0.444 120 K N 0.424 120.867 120.400 0.072 0.000 2.380 120 K HA 0.067 4.386 4.320 -0.001 0.000 0.267 120 K C 0.144 176.774 176.600 0.050 0.000 0.990 120 K CA -0.308 56.002 56.287 0.039 0.000 0.946 120 K CB 0.529 33.043 32.500 0.024 0.000 0.937 120 K HN 0.439 nan 8.250 nan 0.000 0.491 121 c N 0.000 118.596 118.600 -0.006 0.000 2.653 121 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 121 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 121 c CB 0.000 42.462 42.510 -0.079 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568