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 3iq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETGKNPAKS YGAYGcNcGV LGRGKPKDAT DRccYVHKcc DATA SEQUENCE YKKLTGcNPK KDRYSYSWKD KTIVcGENNP cLKELcEcDK AVAIcLRENL DATA SEQUENCE GTYNKKYRYH LKPFcKKADP 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 0.000 174.573 174.600 -0.045 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.131 63.200 -0.115 0.000 0.593 2 L N 0.265 121.389 121.223 -0.166 0.000 2.127 2 L HA -0.048 4.394 4.340 0.170 0.000 0.211 2 L C 2.048 178.880 176.870 -0.063 0.000 1.089 2 L CA 1.585 56.354 54.840 -0.118 0.000 0.757 2 L CB -0.740 41.188 42.059 -0.218 0.000 0.899 2 L HN 0.636 nan 8.230 nan 0.000 0.434 3 F N 0.459 120.418 119.950 0.014 0.000 2.102 3 F HA -0.207 4.416 4.527 0.160 0.000 0.298 3 F C 2.518 178.320 175.800 0.004 0.000 1.105 3 F CA 1.267 59.265 58.000 -0.003 0.000 1.239 3 F CB -0.782 38.198 39.000 -0.033 0.000 0.991 3 F HN 0.032 nan 8.300 nan 0.000 0.474 4 E N 0.004 120.287 120.200 0.138 0.000 2.072 4 E HA -0.136 4.317 4.350 0.170 0.000 0.190 4 E C 2.099 178.794 176.600 0.158 0.000 0.982 4 E CA 0.608 57.084 56.400 0.127 0.000 0.803 4 E CB -0.706 28.833 29.700 -0.268 0.000 0.755 4 E HN 0.208 nan 8.360 nan 0.000 0.453 5 L N 0.533 121.845 121.223 0.147 0.000 2.013 5 L HA -0.091 4.351 4.340 0.170 0.000 0.212 5 L C 2.087 179.000 176.870 0.072 0.000 1.073 5 L CA 2.463 57.381 54.840 0.129 0.000 0.753 5 L CB -1.094 41.071 42.059 0.178 0.000 0.890 5 L HN 0.200 nan 8.230 nan 0.000 0.432 6 G N -1.104 107.756 108.800 0.100 0.000 2.422 6 G HA2 -0.308 3.755 3.960 0.170 0.000 0.218 6 G HA3 -0.308 3.755 3.960 0.170 0.000 0.218 6 G C 1.733 176.682 174.900 0.081 0.000 1.146 6 G CA 0.823 45.979 45.100 0.094 0.000 0.769 6 G HN 0.459 nan 8.290 nan 0.000 0.547 7 K N -0.365 120.102 120.400 0.112 0.000 2.057 7 K HA 0.059 4.481 4.320 0.170 0.000 0.206 7 K C 2.583 179.227 176.600 0.074 0.000 1.050 7 K CA 0.971 57.317 56.287 0.098 0.000 0.935 7 K CB -0.206 32.393 32.500 0.165 0.000 0.715 7 K HN 0.276 nan 8.250 nan 0.000 0.439 8 M N 0.439 120.085 119.600 0.076 0.000 2.159 8 M HA -0.145 4.437 4.480 0.170 0.000 0.263 8 M C 2.088 178.373 176.300 -0.025 0.000 1.063 8 M CA 1.429 56.728 55.300 -0.002 0.000 1.110 8 M CB -0.209 32.325 32.600 -0.110 0.000 1.374 8 M HN 0.171 nan 8.290 nan 0.000 0.411 9 I N 0.013 120.558 120.570 -0.042 0.000 2.179 9 I HA -0.302 3.970 4.170 0.170 0.000 0.242 9 I C 2.400 178.500 176.117 -0.027 0.000 1.088 9 I CA 0.877 62.128 61.300 -0.082 0.000 1.357 9 I CB -0.402 37.537 38.000 -0.102 0.000 1.051 9 I HN 0.261 nan 8.210 nan 0.000 0.409 10 L N 0.752 121.973 121.223 -0.003 0.000 2.012 10 L HA -0.272 4.171 4.340 0.170 0.000 0.210 10 L C 2.491 179.325 176.870 -0.059 0.000 1.073 10 L CA 1.943 56.775 54.840 -0.014 0.000 0.748 10 L CB -0.732 41.314 42.059 -0.023 0.000 0.891 10 L HN 0.256 nan 8.230 nan 0.000 0.431 11 Q N -1.061 118.675 119.800 -0.107 0.000 2.079 11 Q HA -0.166 4.276 4.340 0.170 0.000 0.200 11 Q C 2.062 178.056 176.000 -0.009 0.000 0.974 11 Q CA 1.525 57.190 55.803 -0.229 0.000 0.840 11 Q CB -0.102 28.351 28.738 -0.475 0.000 0.898 11 Q HN 0.545 nan 8.270 nan 0.000 0.430 12 E N -0.238 119.995 120.200 0.055 0.000 2.076 12 E HA -0.088 4.364 4.350 0.170 0.000 0.190 12 E C 2.086 178.716 176.600 0.050 0.000 0.979 12 E CA 1.752 58.213 56.400 0.102 0.000 0.807 12 E CB 0.052 29.782 29.700 0.049 0.000 0.761 12 E HN 0.466 nan 8.360 nan 0.000 0.454 13 T N -3.551 111.011 114.554 0.013 0.000 3.037 13 T HA 0.262 4.715 4.350 0.170 0.000 0.251 13 T C 1.566 176.279 174.700 0.022 0.000 1.079 13 T CA 0.890 63.003 62.100 0.021 0.000 1.067 13 T CB 0.551 69.449 68.868 0.050 0.000 0.948 13 T HN 0.227 nan 8.240 nan 0.000 0.496 14 G N 1.547 110.354 108.800 0.012 0.000 2.184 14 G HA2 -0.212 3.850 3.960 0.170 0.000 0.264 14 G HA3 -0.212 3.850 3.960 0.170 0.000 0.264 14 G C -0.011 174.883 174.900 -0.010 0.000 0.975 14 G CA 0.206 45.304 45.100 -0.003 0.000 0.642 14 G HN 0.614 nan 8.290 nan 0.000 0.536 15 K N 0.656 121.062 120.400 0.010 0.000 2.164 15 K HA 0.303 4.725 4.320 0.170 0.000 0.258 15 K C 0.159 176.771 176.600 0.020 0.000 0.951 15 K CA -1.054 55.226 56.287 -0.012 0.000 0.844 15 K CB 0.979 33.448 32.500 -0.051 0.000 1.099 15 K HN 0.203 nan 8.250 nan 0.000 0.435 16 N N 4.520 123.215 118.700 -0.008 0.000 2.414 16 N HA -0.048 4.794 4.740 0.170 0.000 0.268 16 N C -1.592 173.950 175.510 0.054 0.000 1.286 16 N CA -0.751 52.311 53.050 0.019 0.000 0.896 16 N CB 0.788 39.281 38.487 0.010 0.000 1.093 16 N HN 0.221 nan 8.380 nan 0.000 0.480 17 P HA -0.084 nan 4.420 nan 0.000 0.217 17 P C 0.909 178.310 177.300 0.167 0.000 1.151 17 P CA 1.011 64.229 63.100 0.197 0.000 0.828 17 P CB 0.103 31.892 31.700 0.148 0.000 0.788 18 A N 0.810 123.703 122.820 0.122 0.000 1.877 18 A HA -0.194 4.228 4.320 0.170 0.000 0.216 18 A C 2.437 180.098 177.584 0.127 0.000 1.186 18 A CA 2.074 54.188 52.037 0.129 0.000 0.620 18 A CB -1.257 17.812 19.000 0.115 0.000 0.822 18 A HN 0.144 nan 8.150 nan 0.000 0.443 19 K N -0.713 119.740 120.400 0.089 0.000 2.025 19 K HA -0.072 4.351 4.320 0.170 0.000 0.207 19 K C 2.237 178.827 176.600 -0.017 0.000 1.049 19 K CA 1.615 57.957 56.287 0.092 0.000 0.933 19 K CB -0.168 32.368 32.500 0.060 0.000 0.714 19 K HN 0.397 nan 8.250 nan 0.000 0.438 20 S N -0.768 114.833 115.700 -0.165 0.000 2.406 20 S HA -0.012 4.560 4.470 0.170 0.000 0.224 20 S C 0.800 175.089 174.600 -0.519 0.000 1.030 20 S CA 0.707 58.616 58.200 -0.485 0.000 0.958 20 S CB 0.018 62.603 63.200 -1.024 0.000 0.811 20 S HN 0.358 nan 8.310 nan 0.000 0.489 21 Y N -0.158 120.207 120.300 0.108 0.000 2.527 21 Y HA 0.379 5.033 4.550 0.172 0.000 0.247 21 Y C 2.050 178.023 175.900 0.121 0.000 1.138 21 Y CA -0.508 57.656 58.100 0.106 0.000 1.228 21 Y CB -0.482 37.985 38.460 0.011 0.000 1.252 21 Y HN 0.224 nan 8.280 nan 0.000 0.531 22 G N 0.371 109.302 108.800 0.218 0.000 2.448 22 G HA2 0.003 4.066 3.960 0.170 0.000 0.219 22 G HA3 0.003 4.066 3.960 0.170 0.000 0.219 22 G C 1.263 176.285 174.900 0.203 0.000 1.127 22 G CA 1.078 46.296 45.100 0.196 0.000 0.766 22 G HN 0.377 nan 8.290 nan 0.000 0.552 23 A N -1.615 121.337 122.820 0.219 0.000 2.661 23 A HA 0.483 4.905 4.320 0.170 0.000 0.278 23 A C -0.144 177.564 177.584 0.207 0.000 1.090 23 A CA -0.576 51.591 52.037 0.217 0.000 0.969 23 A CB -0.035 19.137 19.000 0.286 0.000 1.240 23 A HN 0.208 nan 8.150 nan 0.000 0.578 24 Y N 1.469 121.818 120.300 0.082 0.000 2.425 24 Y HA 0.389 5.029 4.550 0.149 0.000 0.331 24 Y C 1.296 177.220 175.900 0.039 0.000 1.157 24 Y CA 1.181 59.306 58.100 0.041 0.000 1.372 24 Y CB 0.238 38.733 38.460 0.058 0.000 1.253 24 Y HN 0.826 nan 8.280 nan 0.000 0.536 25 G N 3.430 112.060 108.800 -0.284 0.000 2.582 25 G HA2 -0.352 3.710 3.960 0.170 0.000 0.300 25 G HA3 -0.352 3.710 3.960 0.170 0.000 0.300 25 G C 0.771 175.626 174.900 -0.074 0.000 1.300 25 G CA 0.127 45.008 45.100 -0.365 0.000 0.959 25 G HN 0.920 nan 8.290 nan 0.000 0.548 26 c N -0.015 118.523 118.600 -0.103 0.000 2.696 26 c HA 0.297 4.970 4.570 0.170 0.000 0.264 26 c C 2.096 176.240 174.090 0.091 0.000 1.288 26 c CA 0.982 57.337 56.329 0.044 0.000 1.717 26 c CB -1.456 41.065 42.510 0.017 0.000 1.893 26 c HN 0.620 nan 8.230 nan 0.000 0.577 27 N N -1.770 116.995 118.700 0.107 0.000 2.166 27 N HA 0.112 4.955 4.740 0.170 0.000 0.222 27 N C -0.339 175.244 175.510 0.123 0.000 1.282 27 N CA 0.024 53.144 53.050 0.116 0.000 0.890 27 N CB 0.254 38.836 38.487 0.158 0.000 1.114 27 N HN 0.243 nan 8.380 nan 0.000 0.494 28 c N 1.890 120.591 118.600 0.169 0.000 2.325 28 c HA 0.828 5.500 4.570 0.170 0.000 0.347 28 c C 1.300 175.498 174.090 0.179 0.000 1.263 28 c CA 0.069 56.509 56.329 0.185 0.000 1.806 28 c CB -0.463 42.214 42.510 0.279 0.000 2.405 28 c HN 0.706 nan 8.230 nan 0.000 0.537 29 G N 2.817 111.707 108.800 0.150 0.000 2.443 29 G HA2 0.063 4.126 3.960 0.170 0.000 0.209 29 G HA3 0.063 4.126 3.960 0.170 0.000 0.209 29 G C -0.305 174.663 174.900 0.113 0.000 1.176 29 G CA -0.062 45.122 45.100 0.140 0.000 1.074 29 G HN 1.508 nan 8.290 nan 0.000 0.577 30 V N -1.834 118.139 119.914 0.099 0.000 3.441 30 V HA 0.764 4.986 4.120 0.170 0.000 0.300 30 V C 1.617 177.748 176.094 0.062 0.000 1.062 30 V CA 0.484 62.828 62.300 0.073 0.000 1.064 30 V CB 0.942 32.801 31.823 0.059 0.000 1.197 30 V HN 2.344 nan 8.190 nan 0.000 0.451 31 L N 1.146 122.395 121.223 0.043 0.000 3.981 31 L HA 0.048 4.490 4.340 0.170 0.000 0.403 31 L C 1.031 177.917 176.870 0.027 0.000 1.192 31 L CA 1.659 56.517 54.840 0.030 0.000 0.910 31 L CB -1.884 40.194 42.059 0.030 0.000 2.088 31 L HN 2.136 nan 8.230 nan 0.000 0.769 32 G N -0.700 108.113 108.800 0.021 0.000 2.574 32 G HA2 -0.356 3.707 3.960 0.170 0.000 0.282 32 G HA3 -0.356 3.707 3.960 0.170 0.000 0.282 32 G C 0.274 175.166 174.900 -0.013 0.000 1.257 32 G CA 0.495 45.592 45.100 -0.005 0.000 0.956 32 G HN 0.485 nan 8.290 nan 0.000 0.560 33 R N -0.295 120.177 120.500 -0.047 0.000 2.828 33 R HA 0.678 5.120 4.340 0.170 0.000 0.264 33 R C 0.361 176.682 176.300 0.036 0.000 1.022 33 R CA -0.070 55.999 56.100 -0.052 0.000 1.021 33 R CB 1.723 31.861 30.300 -0.271 0.000 1.163 33 R HN 1.237 nan 8.270 nan 0.000 0.494 34 G N 0.580 109.454 108.800 0.123 0.000 2.677 34 G HA2 0.296 4.358 3.960 0.170 0.000 0.291 34 G HA3 0.296 4.358 3.960 0.170 0.000 0.291 34 G C -1.474 173.539 174.900 0.189 0.000 1.435 34 G CA -0.933 44.249 45.100 0.138 0.000 0.826 34 G HN 0.273 nan 8.290 nan 0.000 0.491 35 K N 1.444 121.912 120.400 0.113 0.000 2.491 35 K HA 0.210 4.632 4.320 0.170 0.000 0.279 35 K C -2.171 174.407 176.600 -0.035 0.000 1.026 35 K CA -0.213 56.092 56.287 0.030 0.000 1.070 35 K CB 0.468 32.967 32.500 -0.002 0.000 0.887 35 K HN 0.149 nan 8.250 nan 0.000 0.481 36 P HA 0.025 nan 4.420 nan 0.000 0.271 36 P C -0.044 177.126 177.300 -0.216 0.000 1.216 36 P CA -0.275 62.742 63.100 -0.138 0.000 0.776 36 P CB 0.872 32.466 31.700 -0.177 0.000 0.881 37 K N 1.431 121.620 120.400 -0.352 0.000 2.228 37 K HA 0.014 4.436 4.320 0.170 0.000 0.202 37 K C 0.486 176.846 176.600 -0.400 0.000 1.051 37 K CA 1.324 57.263 56.287 -0.579 0.000 0.960 37 K CB -0.174 31.486 32.500 -1.400 0.000 0.743 37 K HN 0.703 nan 8.250 nan 0.000 0.458 38 D N -3.402 116.854 120.400 -0.241 0.000 2.809 38 D HA 0.132 4.874 4.640 0.170 0.000 0.336 38 D C 0.349 176.631 176.300 -0.030 0.000 1.367 38 D CA -0.063 53.892 54.000 -0.075 0.000 0.815 38 D CB 0.130 40.954 40.800 0.039 0.000 1.381 38 D HN -0.175 nan 8.370 nan 0.000 0.471 39 A N -0.152 122.671 122.820 0.006 0.000 1.898 39 A HA -0.049 4.374 4.320 0.170 0.000 0.216 39 A C 1.963 179.547 177.584 0.002 0.000 1.181 39 A CA 2.599 54.634 52.037 -0.004 0.000 0.620 39 A CB -1.303 17.701 19.000 0.007 0.000 0.819 39 A HN 0.622 nan 8.150 nan 0.000 0.442 40 T N -0.017 114.551 114.554 0.022 0.000 2.665 40 T HA -0.196 4.256 4.350 0.170 0.000 0.268 40 T C 1.751 176.446 174.700 -0.009 0.000 1.035 40 T CA 1.873 63.955 62.100 -0.029 0.000 1.151 40 T CB -0.446 68.323 68.868 -0.164 0.000 0.862 40 T HN 0.569 nan 8.240 nan 0.000 0.438 41 D N 0.607 121.062 120.400 0.092 0.000 2.117 41 D HA -0.060 4.682 4.640 0.170 0.000 0.197 41 D C 2.360 178.700 176.300 0.067 0.000 0.987 41 D CA 0.972 55.044 54.000 0.120 0.000 0.829 41 D CB -0.101 40.722 40.800 0.038 0.000 0.961 41 D HN 0.297 nan 8.370 nan 0.000 0.460 42 R N -0.421 120.083 120.500 0.007 0.000 2.120 42 R HA -0.083 4.359 4.340 0.170 0.000 0.234 42 R C 2.598 178.930 176.300 0.055 0.000 1.123 42 R CA 1.008 57.105 56.100 -0.006 0.000 0.975 42 R CB -0.588 29.659 30.300 -0.088 0.000 0.866 42 R HN 0.306 nan 8.270 nan 0.000 0.446 43 c N -0.121 118.487 118.600 0.013 0.000 2.413 43 c HA -0.168 4.504 4.570 0.170 0.000 0.276 43 c C 2.888 176.992 174.090 0.022 0.000 1.236 43 c CA 0.400 56.723 56.329 -0.010 0.000 1.735 43 c CB -0.836 41.623 42.510 -0.085 0.000 2.031 43 c HN 0.612 nan 8.230 nan 0.000 0.474 44 c N -1.144 117.478 118.600 0.036 0.000 2.446 44 c HA -0.067 4.605 4.570 0.170 0.000 0.279 44 c C 2.471 176.629 174.090 0.113 0.000 1.366 44 c CA 0.593 56.956 56.329 0.057 0.000 1.763 44 c CB -1.638 40.916 42.510 0.074 0.000 1.929 44 c HN 0.722 nan 8.230 nan 0.000 0.509 45 Y N 1.453 121.752 120.300 -0.002 0.000 2.114 45 Y HA -0.203 4.447 4.550 0.168 0.000 0.284 45 Y C 2.430 178.317 175.900 -0.022 0.000 1.143 45 Y CA 1.918 60.010 58.100 -0.012 0.000 1.135 45 Y CB -0.350 38.100 38.460 -0.017 0.000 0.980 45 Y HN 0.074 nan 8.280 nan 0.000 0.499 46 V N 0.641 120.729 119.914 0.290 0.000 2.332 46 V HA -0.374 3.848 4.120 0.170 0.000 0.248 46 V C 2.439 178.547 176.094 0.023 0.000 1.055 46 V CA 2.400 64.795 62.300 0.158 0.000 1.038 46 V CB -1.002 30.892 31.823 0.118 0.000 0.651 46 V HN 0.620 nan 8.190 nan 0.000 0.450 47 H N 0.502 119.503 119.070 -0.115 0.000 2.319 47 H HA -0.188 4.471 4.556 0.172 0.000 0.299 47 H C 2.444 177.532 175.328 -0.400 0.000 1.092 47 H CA 2.096 57.983 56.048 -0.268 0.000 1.302 47 H CB 0.192 29.772 29.762 -0.304 0.000 1.373 47 H HN 0.381 nan 8.280 nan 0.000 0.497 48 K N -0.264 119.930 120.400 -0.343 0.000 2.097 48 K HA -0.095 4.327 4.320 0.170 0.000 0.205 48 K C 2.528 178.977 176.600 -0.252 0.000 1.050 48 K CA 1.188 57.254 56.287 -0.369 0.000 0.938 48 K CB 0.027 32.386 32.500 -0.234 0.000 0.718 48 K HN 0.297 nan 8.250 nan 0.000 0.442 49 c N 0.101 118.563 118.600 -0.230 0.000 2.440 49 c HA -0.130 4.543 4.570 0.170 0.000 0.278 49 c C 2.925 176.968 174.090 -0.079 0.000 1.295 49 c CA 0.108 56.350 56.329 -0.145 0.000 1.738 49 c CB -0.834 41.608 42.510 -0.113 0.000 1.987 49 c HN 0.663 nan 8.230 nan 0.000 0.492 50 c N -0.058 118.484 118.600 -0.096 0.000 2.413 50 c HA -0.152 4.520 4.570 0.170 0.000 0.276 50 c C 2.617 176.738 174.090 0.052 0.000 1.248 50 c CA 1.037 57.346 56.329 -0.034 0.000 1.742 50 c CB -1.495 40.985 42.510 -0.051 0.000 2.017 50 c HN 0.656 nan 8.230 nan 0.000 0.481 51 Y N 1.292 121.470 120.300 -0.204 0.000 2.274 51 Y HA -0.058 4.592 4.550 0.167 0.000 0.290 51 Y C 2.486 178.315 175.900 -0.118 0.000 1.145 51 Y CA 1.201 59.191 58.100 -0.183 0.000 1.203 51 Y CB -0.760 37.561 38.460 -0.232 0.000 0.984 51 Y HN 0.469 nan 8.280 nan 0.000 0.533 52 K N 0.166 120.598 120.400 0.054 0.000 2.283 52 K HA -0.141 4.281 4.320 0.170 0.000 0.202 52 K C 1.670 178.267 176.600 -0.005 0.000 1.048 52 K CA 0.987 57.278 56.287 0.006 0.000 0.948 52 K CB -0.082 32.405 32.500 -0.021 0.000 0.742 52 K HN 0.323 nan 8.250 nan 0.000 0.458 53 K N 0.590 120.990 120.400 0.001 0.000 2.432 53 K HA 0.054 4.476 4.320 0.170 0.000 0.196 53 K C 0.458 177.049 176.600 -0.015 0.000 1.038 53 K CA 0.242 56.525 56.287 -0.007 0.000 0.986 53 K CB 0.055 32.553 32.500 -0.002 0.000 0.782 53 K HN 0.067 nan 8.250 nan 0.000 0.485 54 L N 1.514 122.723 121.223 -0.023 0.000 2.380 54 L HA 0.119 4.561 4.340 0.170 0.000 0.273 54 L C -0.086 176.758 176.870 -0.044 0.000 1.138 54 L CA 0.055 54.868 54.840 -0.046 0.000 0.832 54 L CB 1.174 43.179 42.059 -0.089 0.000 1.124 54 L HN -0.071 nan 8.230 nan 0.000 0.454 55 T N 1.411 115.941 114.554 -0.040 0.000 2.937 55 T HA 0.538 4.990 4.350 0.170 0.000 0.297 55 T C 0.516 175.197 174.700 -0.032 0.000 0.991 55 T CA 0.082 62.162 62.100 -0.033 0.000 0.990 55 T CB 1.659 70.513 68.868 -0.023 0.000 0.991 55 T HN 0.933 nan 8.240 nan 0.000 0.440 56 G N 1.490 110.271 108.800 -0.032 0.000 2.168 56 G HA2 -0.146 3.916 3.960 0.170 0.000 0.197 56 G HA3 -0.146 3.916 3.960 0.170 0.000 0.197 56 G C 0.272 175.156 174.900 -0.027 0.000 0.997 56 G CA -0.085 45.000 45.100 -0.025 0.000 0.658 56 G HN 1.428 nan 8.290 nan 0.000 0.513 57 c N -1.281 117.293 118.600 -0.043 0.000 3.288 57 c HA 0.850 5.522 4.570 0.170 0.000 0.318 57 c C -0.402 173.642 174.090 -0.077 0.000 1.356 57 c CA -1.254 55.048 56.329 -0.045 0.000 1.359 57 c CB 1.775 44.265 42.510 -0.033 0.000 1.688 57 c HN 0.462 nan 8.230 nan 0.000 0.467 58 N N 1.557 120.215 118.700 -0.069 0.000 2.501 58 N HA 0.447 5.289 4.740 0.170 0.000 0.245 58 N C -1.843 173.581 175.510 -0.143 0.000 0.974 58 N CA -2.142 50.850 53.050 -0.097 0.000 0.941 58 N CB 1.472 39.923 38.487 -0.060 0.000 1.122 58 N HN 0.470 nan 8.380 nan 0.000 0.507 59 P HA -0.131 nan 4.420 nan 0.000 0.219 59 P C 1.046 178.212 177.300 -0.223 0.000 1.146 59 P CA 1.204 64.020 63.100 -0.472 0.000 0.808 59 P CB 0.473 31.444 31.700 -1.216 0.000 0.779 60 K N -0.120 120.193 120.400 -0.144 0.000 2.098 60 K HA -0.034 4.389 4.320 0.170 0.000 0.203 60 K C 1.707 178.243 176.600 -0.107 0.000 1.051 60 K CA 1.157 57.397 56.287 -0.078 0.000 0.957 60 K CB 0.076 32.543 32.500 -0.055 0.000 0.738 60 K HN -0.035 nan 8.250 nan 0.000 0.447 61 K N -0.130 120.219 120.400 -0.085 0.000 2.365 61 K HA 0.064 4.486 4.320 0.170 0.000 0.195 61 K C -0.435 176.146 176.600 -0.032 0.000 1.079 61 K CA -0.041 56.200 56.287 -0.076 0.000 0.979 61 K CB 0.521 32.992 32.500 -0.048 0.000 0.929 61 K HN 0.065 nan 8.250 nan 0.000 0.523 62 D N 2.727 123.123 120.400 -0.007 0.000 2.339 62 D HA 0.062 4.804 4.640 0.170 0.000 0.256 62 D C -0.005 176.342 176.300 0.077 0.000 1.214 62 D CA 0.360 54.385 54.000 0.042 0.000 0.877 62 D CB 0.602 41.432 40.800 0.051 0.000 1.111 62 D HN -0.029 nan 8.370 nan 0.000 0.478 63 R N 2.096 122.632 120.500 0.059 0.000 2.582 63 R HA 0.399 4.841 4.340 0.170 0.000 0.271 63 R C -0.253 176.096 176.300 0.081 0.000 1.078 63 R CA -0.442 55.658 56.100 0.001 0.000 1.127 63 R CB 0.608 30.929 30.300 0.035 0.000 1.038 63 R HN 0.482 nan 8.270 nan 0.000 0.500 64 Y N -2.699 117.673 120.300 0.119 0.000 2.677 64 Y HA 0.500 5.152 4.550 0.170 0.000 0.334 64 Y C -0.741 175.243 175.900 0.139 0.000 1.154 64 Y CA -1.401 56.766 58.100 0.111 0.000 1.070 64 Y CB 1.190 39.716 38.460 0.110 0.000 1.294 64 Y HN 0.428 nan 8.280 nan 0.000 0.475 65 S N 1.132 117.067 115.700 0.392 0.000 2.489 65 S HA 0.728 5.300 4.470 0.170 0.000 0.291 65 S C -1.362 173.492 174.600 0.424 0.000 1.151 65 S CA -0.370 57.978 58.200 0.246 0.000 1.082 65 S CB -0.049 63.229 63.200 0.131 0.000 1.019 65 S HN 0.822 nan 8.310 nan 0.000 0.492 66 Y N 0.885 121.325 120.300 0.234 0.000 2.644 66 Y HA 0.830 5.480 4.550 0.167 0.000 0.338 66 Y C -0.723 175.278 175.900 0.168 0.000 1.119 66 Y CA -1.061 57.167 58.100 0.213 0.000 1.060 66 Y CB 0.806 39.435 38.460 0.282 0.000 1.294 66 Y HN 0.430 nan 8.280 nan 0.000 0.472 67 S N 1.049 116.903 115.700 0.256 0.000 2.599 67 S HA 0.317 4.889 4.470 0.170 0.000 0.294 67 S C -2.092 172.744 174.600 0.393 0.000 1.094 67 S CA -0.744 57.560 58.200 0.173 0.000 0.931 67 S CB 1.602 64.879 63.200 0.130 0.000 1.093 67 S HN 0.820 nan 8.310 nan 0.000 0.488 68 W N 3.377 124.731 121.300 0.091 0.000 2.282 68 W HA 0.421 5.187 4.660 0.177 0.000 0.322 68 W C -1.305 175.254 176.519 0.066 0.000 1.011 68 W CA -0.511 56.903 57.345 0.115 0.000 1.392 68 W CB 0.232 29.744 29.460 0.087 0.000 1.215 68 W HN 0.507 nan 8.180 nan 0.000 0.394 69 K N 4.976 125.293 120.400 -0.138 0.000 2.413 69 K HA 0.088 4.511 4.320 0.170 0.000 0.257 69 K C -0.275 176.147 176.600 -0.297 0.000 0.946 69 K CA -0.710 55.484 56.287 -0.154 0.000 0.823 69 K CB 1.770 34.240 32.500 -0.051 0.000 1.109 69 K HN 0.473 nan 8.250 nan 0.000 0.427 70 D N 3.230 123.469 120.400 -0.268 0.000 2.708 70 D HA -0.201 4.542 4.640 0.170 0.000 0.236 70 D C -0.812 175.220 176.300 -0.446 0.000 1.146 70 D CA 1.047 54.890 54.000 -0.261 0.000 0.662 70 D CB -0.853 39.848 40.800 -0.166 0.000 1.059 70 D HN 0.784 nan 8.370 nan 0.000 0.428 71 K N -1.143 118.754 120.400 -0.838 0.000 3.035 71 K HA -0.206 4.216 4.320 0.170 0.000 0.262 71 K C -0.607 175.243 176.600 -1.249 0.000 1.024 71 K CA 1.396 56.869 56.287 -1.355 0.000 0.748 71 K CB -1.910 30.317 32.500 -0.456 0.000 1.247 71 K HN 0.442 nan 8.250 nan 0.000 0.482 72 T N 0.471 114.399 114.554 -1.044 0.000 2.886 72 T HA 0.478 4.930 4.350 0.170 0.000 0.292 72 T C 0.278 174.844 174.700 -0.223 0.000 1.012 72 T CA -0.776 61.029 62.100 -0.492 0.000 0.982 72 T CB 1.588 70.304 68.868 -0.254 0.000 1.018 72 T HN 0.119 nan 8.240 nan 0.000 0.451 73 I N 2.785 123.386 120.570 0.052 0.000 2.587 73 I HA 0.171 4.443 4.170 0.170 0.000 0.284 73 I C -0.290 175.909 176.117 0.136 0.000 1.134 73 I CA -0.067 61.369 61.300 0.227 0.000 1.410 73 I CB 0.402 38.458 38.000 0.093 0.000 1.392 73 I HN 0.232 nan 8.210 nan 0.000 0.545 74 V N 6.804 126.855 119.914 0.229 0.000 2.350 74 V HA 0.192 4.414 4.120 0.170 0.000 0.285 74 V C 0.015 176.237 176.094 0.213 0.000 1.014 74 V CA -0.737 61.653 62.300 0.150 0.000 0.831 74 V CB 1.194 33.078 31.823 0.101 0.000 1.000 74 V HN 0.813 nan 8.190 nan 0.000 0.433 75 c N 4.588 123.271 118.600 0.139 0.000 2.653 75 c HA 0.471 5.143 4.570 0.170 0.000 0.421 75 c C 1.536 175.706 174.090 0.134 0.000 1.334 75 c CA -0.137 56.281 56.329 0.148 0.000 1.885 75 c CB -0.201 42.320 42.510 0.019 0.000 2.645 75 c HN 1.046 nan 8.230 nan 0.000 0.601 76 G N 2.003 110.910 108.800 0.178 0.000 2.636 76 G HA2 0.199 4.262 3.960 0.170 0.000 0.246 76 G HA3 0.199 4.262 3.960 0.170 0.000 0.246 76 G C 0.736 175.681 174.900 0.076 0.000 1.216 76 G CA 0.017 45.192 45.100 0.125 0.000 0.854 76 G HN 0.858 nan 8.290 nan 0.000 0.572 77 E N 0.969 121.202 120.200 0.056 0.000 2.085 77 E HA -0.150 4.302 4.350 0.170 0.000 0.194 77 E C 1.562 178.182 176.600 0.034 0.000 0.994 77 E CA 1.448 57.869 56.400 0.035 0.000 0.801 77 E CB -0.298 29.420 29.700 0.030 0.000 0.743 77 E HN 0.780 nan 8.360 nan 0.000 0.453 78 N N -0.577 118.156 118.700 0.055 0.000 1.194 78 N HA -0.347 4.495 4.740 0.170 0.000 0.131 78 N C -0.043 175.489 175.510 0.036 0.000 0.688 78 N CA 2.168 55.255 53.050 0.061 0.000 0.927 78 N CB -1.026 37.504 38.487 0.072 0.000 1.224 78 N HN 0.549 nan 8.380 nan 0.000 0.529 79 N N -1.077 117.637 118.700 0.024 0.000 2.697 79 N HA 0.515 5.357 4.740 0.170 0.000 0.272 79 N C -2.749 172.758 175.510 -0.006 0.000 1.381 79 N CA -1.450 51.606 53.050 0.010 0.000 0.797 79 N CB 2.674 41.169 38.487 0.013 0.000 1.523 79 N HN 0.021 nan 8.380 nan 0.000 0.518 80 P HA -0.183 nan 4.420 nan 0.000 0.215 80 P C 1.254 178.536 177.300 -0.031 0.000 1.157 80 P CA 0.987 64.076 63.100 -0.018 0.000 0.874 80 P CB -0.112 31.579 31.700 -0.014 0.000 0.790 81 c N -1.178 117.404 118.600 -0.029 0.000 2.432 81 c HA -0.096 4.577 4.570 0.170 0.000 0.277 81 c C 2.633 176.683 174.090 -0.066 0.000 1.249 81 c CA 0.661 56.964 56.329 -0.043 0.000 1.725 81 c CB -1.822 40.666 42.510 -0.037 0.000 2.028 81 c HN 0.098 nan 8.230 nan 0.000 0.477 82 L N 0.514 121.707 121.223 -0.050 0.000 2.083 82 L HA -0.137 4.306 4.340 0.170 0.000 0.209 82 L C 2.698 179.450 176.870 -0.197 0.000 1.083 82 L CA 1.887 56.681 54.840 -0.076 0.000 0.752 82 L CB -0.741 41.336 42.059 0.029 0.000 0.899 82 L HN 0.452 nan 8.230 nan 0.000 0.433 83 K N 0.400 120.729 120.400 -0.118 0.000 2.062 83 K HA -0.225 4.197 4.320 0.170 0.000 0.205 83 K C 2.027 178.541 176.600 -0.144 0.000 1.051 83 K CA 1.333 57.542 56.287 -0.129 0.000 0.941 83 K CB 0.064 32.531 32.500 -0.056 0.000 0.719 83 K HN 0.202 nan 8.250 nan 0.000 0.440 84 E N 0.345 120.483 120.200 -0.103 0.000 2.110 84 E HA -0.203 4.250 4.350 0.170 0.000 0.193 84 E C 1.987 178.533 176.600 -0.089 0.000 0.988 84 E CA 0.864 57.218 56.400 -0.076 0.000 0.804 84 E CB -0.015 29.656 29.700 -0.049 0.000 0.745 84 E HN 0.227 nan 8.360 nan 0.000 0.458 85 L N 0.867 122.005 121.223 -0.141 0.000 2.017 85 L HA -0.183 4.259 4.340 0.170 0.000 0.208 85 L C 2.483 179.219 176.870 -0.223 0.000 1.073 85 L CA 1.959 56.714 54.840 -0.142 0.000 0.745 85 L CB -1.132 40.814 42.059 -0.189 0.000 0.894 85 L HN 0.358 nan 8.230 nan 0.000 0.432 86 c N 0.046 118.299 118.600 -0.579 0.000 2.413 86 c HA -0.149 4.523 4.570 0.170 0.000 0.276 86 c C 2.729 176.687 174.090 -0.220 0.000 1.248 86 c CA 1.139 57.041 56.329 -0.712 0.000 1.742 86 c CB -0.949 41.128 42.510 -0.722 0.000 2.017 86 c HN 0.631 nan 8.230 nan 0.000 0.481 87 E N -0.181 119.934 120.200 -0.141 0.000 2.150 87 E HA -0.142 4.310 4.350 0.170 0.000 0.193 87 E C 2.278 178.881 176.600 0.004 0.000 0.985 87 E CA 1.402 57.769 56.400 -0.055 0.000 0.814 87 E CB -0.700 28.974 29.700 -0.042 0.000 0.752 87 E HN 0.768 nan 8.360 nan 0.000 0.466 88 c N 1.385 120.015 118.600 0.051 0.000 2.413 88 c HA -0.139 4.533 4.570 0.170 0.000 0.276 88 c C 2.275 176.509 174.090 0.239 0.000 1.236 88 c CA 0.725 57.143 56.329 0.148 0.000 1.735 88 c CB -0.738 41.906 42.510 0.223 0.000 2.031 88 c HN 0.393 nan 8.230 nan 0.000 0.474 89 D N 0.399 120.943 120.400 0.240 0.000 2.117 89 D HA -0.113 4.629 4.640 0.170 0.000 0.198 89 D C 2.166 178.468 176.300 0.003 0.000 0.982 89 D CA 1.021 55.140 54.000 0.199 0.000 0.828 89 D CB -0.510 40.458 40.800 0.280 0.000 0.967 89 D HN 0.524 nan 8.370 nan 0.000 0.464 90 K N 0.747 121.133 120.400 -0.025 0.000 2.063 90 K HA -0.133 4.290 4.320 0.170 0.000 0.208 90 K C 1.962 178.533 176.600 -0.048 0.000 1.048 90 K CA 1.399 57.647 56.287 -0.065 0.000 0.928 90 K CB -0.040 32.422 32.500 -0.064 0.000 0.713 90 K HN 0.028 nan 8.250 nan 0.000 0.442 91 A N 0.709 123.515 122.820 -0.022 0.000 1.898 91 A HA -0.112 4.310 4.320 0.170 0.000 0.216 91 A C 2.231 179.778 177.584 -0.062 0.000 1.181 91 A CA 1.555 53.578 52.037 -0.024 0.000 0.620 91 A CB -0.739 18.264 19.000 0.005 0.000 0.819 91 A HN 0.249 nan 8.150 nan 0.000 0.442 92 V N -0.253 119.601 119.914 -0.100 0.000 2.427 92 V HA -0.138 4.084 4.120 0.170 0.000 0.248 92 V C 2.805 178.748 176.094 -0.251 0.000 1.051 92 V CA 2.106 64.270 62.300 -0.226 0.000 1.048 92 V CB -0.654 30.849 31.823 -0.534 0.000 0.666 92 V HN 0.596 nan 8.190 nan 0.000 0.456 93 A N -0.154 122.538 122.820 -0.214 0.000 1.902 93 A HA -0.164 4.259 4.320 0.170 0.000 0.217 93 A C 2.119 179.622 177.584 -0.136 0.000 1.181 93 A CA 2.103 54.022 52.037 -0.195 0.000 0.623 93 A CB -0.588 18.340 19.000 -0.121 0.000 0.818 93 A HN 0.565 nan 8.150 nan 0.000 0.443 94 I N -0.909 119.610 120.570 -0.084 0.000 2.179 94 I HA -0.318 3.954 4.170 0.170 0.000 0.242 94 I C 2.717 178.794 176.117 -0.066 0.000 1.088 94 I CA 1.387 62.657 61.300 -0.050 0.000 1.357 94 I CB -0.402 37.578 38.000 -0.033 0.000 1.051 94 I HN 0.564 nan 8.210 nan 0.000 0.409 95 c N 1.134 119.683 118.600 -0.085 0.000 2.429 95 c HA -0.144 4.528 4.570 0.170 0.000 0.277 95 c C 2.753 176.783 174.090 -0.100 0.000 1.262 95 c CA 0.844 57.127 56.329 -0.078 0.000 1.733 95 c CB -1.016 41.448 42.510 -0.076 0.000 2.010 95 c HN 0.401 nan 8.230 nan 0.000 0.483 96 L N 0.532 121.646 121.223 -0.182 0.000 2.056 96 L HA -0.115 4.327 4.340 0.170 0.000 0.207 96 L C 2.948 179.751 176.870 -0.112 0.000 1.078 96 L CA 1.930 56.627 54.840 -0.239 0.000 0.749 96 L CB -0.840 40.857 42.059 -0.603 0.000 0.901 96 L HN 0.416 nan 8.230 nan 0.000 0.433 97 R N 0.815 121.259 120.500 -0.093 0.000 2.073 97 R HA -0.198 4.244 4.340 0.170 0.000 0.234 97 R C 2.009 178.307 176.300 -0.004 0.000 1.134 97 R CA 1.782 57.867 56.100 -0.026 0.000 0.952 97 R CB -0.198 30.098 30.300 -0.008 0.000 0.850 97 R HN 0.384 nan 8.270 nan 0.000 0.433 98 E N -0.104 120.088 120.200 -0.014 0.000 2.209 98 E HA -0.139 4.313 4.350 0.170 0.000 0.196 98 E C 0.808 177.415 176.600 0.011 0.000 0.993 98 E CA 0.849 57.248 56.400 -0.002 0.000 0.819 98 E CB 0.008 29.703 29.700 -0.009 0.000 0.745 98 E HN 0.438 nan 8.360 nan 0.000 0.477 99 N N 0.190 118.899 118.700 0.014 0.000 2.214 99 N HA 0.086 4.928 4.740 0.170 0.000 0.214 99 N C 1.251 176.813 175.510 0.087 0.000 1.132 99 N CA -0.005 53.069 53.050 0.040 0.000 0.856 99 N CB 0.579 39.081 38.487 0.024 0.000 1.020 99 N HN 0.167 nan 8.380 nan 0.000 0.509 100 L N 0.387 121.660 121.223 0.083 0.000 2.131 100 L HA -0.077 4.365 4.340 0.170 0.000 0.210 100 L C 2.175 179.121 176.870 0.126 0.000 1.092 100 L CA 1.037 55.947 54.840 0.116 0.000 0.759 100 L CB -0.393 41.701 42.059 0.058 0.000 0.903 100 L HN 0.193 nan 8.230 nan 0.000 0.435 101 G N -1.198 107.655 108.800 0.088 0.000 2.470 101 G HA2 -0.268 3.795 3.960 0.170 0.000 0.220 101 G HA3 -0.268 3.795 3.960 0.170 0.000 0.220 101 G C 1.342 176.302 174.900 0.101 0.000 1.121 101 G CA 1.293 46.440 45.100 0.079 0.000 0.766 101 G HN 0.494 nan 8.290 nan 0.000 0.553 102 T N -3.930 110.698 114.554 0.123 0.000 3.084 102 T HA 0.250 4.703 4.350 0.170 0.000 0.270 102 T C 0.532 175.344 174.700 0.186 0.000 1.008 102 T CA -0.811 61.365 62.100 0.128 0.000 0.900 102 T CB -0.239 68.687 68.868 0.097 0.000 1.084 102 T HN 0.139 nan 8.240 nan 0.000 0.538 103 Y N 3.282 123.636 120.300 0.091 0.000 2.881 103 Y HA 0.247 4.888 4.550 0.152 0.000 0.335 103 Y C 0.117 176.119 175.900 0.171 0.000 1.263 103 Y CA 0.154 58.327 58.100 0.122 0.000 1.572 103 Y CB 0.221 38.699 38.460 0.031 0.000 1.237 103 Y HN 0.222 nan 8.280 nan 0.000 0.568 104 N N 5.347 123.989 118.700 -0.097 0.000 2.448 104 N HA 0.174 5.016 4.740 0.170 0.000 0.279 104 N C -0.095 175.261 175.510 -0.257 0.000 1.025 104 N CA -0.587 52.405 53.050 -0.097 0.000 0.898 104 N CB 1.430 39.829 38.487 -0.148 0.000 1.303 104 N HN 0.709 nan 8.380 nan 0.000 0.495 105 K N 1.696 122.053 120.400 -0.071 0.000 2.360 105 K HA -0.129 4.293 4.320 0.170 0.000 0.201 105 K C 1.467 177.958 176.600 -0.182 0.000 1.046 105 K CA 0.933 57.205 56.287 -0.025 0.000 0.945 105 K CB 0.229 32.779 32.500 0.084 0.000 0.750 105 K HN 0.585 nan 8.250 nan 0.000 0.464 106 K N -0.184 120.030 120.400 -0.310 0.000 2.283 106 K HA -0.159 4.263 4.320 0.170 0.000 0.202 106 K C 1.035 177.396 176.600 -0.398 0.000 1.048 106 K CA 1.369 57.444 56.287 -0.353 0.000 0.948 106 K CB -0.110 32.125 32.500 -0.442 0.000 0.742 106 K HN 0.255 nan 8.250 nan 0.000 0.458 107 Y N 0.945 120.986 120.300 -0.432 0.000 2.482 107 Y HA 0.158 4.805 4.550 0.162 0.000 0.270 107 Y C 0.830 176.298 175.900 -0.719 0.000 1.152 107 Y CA -0.838 56.852 58.100 -0.684 0.000 1.292 107 Y CB 0.425 38.106 38.460 -1.298 0.000 1.070 107 Y HN -0.058 nan 8.280 nan 0.000 0.528 108 R N 0.686 120.925 120.500 -0.435 0.000 2.449 108 R HA -0.040 4.402 4.340 0.170 0.000 0.296 108 R C -0.617 175.435 176.300 -0.412 0.000 1.047 108 R CA 0.419 56.236 56.100 -0.471 0.000 1.018 108 R CB -0.233 29.744 30.300 -0.538 0.000 0.962 108 R HN 0.473 nan 8.270 nan 0.000 0.428 109 Y N -0.560 119.791 120.300 0.084 0.000 4.569 109 Y HA -0.351 4.238 4.550 0.065 0.000 0.237 109 Y C 0.424 176.367 175.900 0.071 0.000 1.090 109 Y CA 0.482 58.625 58.100 0.071 0.000 2.052 109 Y CB -2.295 36.194 38.460 0.048 0.000 1.621 109 Y HN 0.709 nan 8.280 nan 0.000 0.682 110 H N 2.599 121.713 119.070 0.073 0.000 3.064 110 H HA 0.139 4.793 4.556 0.164 0.000 0.329 110 H C 0.236 175.622 175.328 0.096 0.000 1.020 110 H CA 0.477 56.572 56.048 0.078 0.000 1.402 110 H CB 0.618 30.394 29.762 0.024 0.000 1.379 110 H HN 0.342 nan 8.280 nan 0.000 0.594 111 L N 7.169 128.124 121.223 -0.445 0.000 2.433 111 L HA 0.000 4.442 4.340 0.170 0.000 0.284 111 L C 1.735 178.427 176.870 -0.297 0.000 1.120 111 L CA -0.078 54.586 54.840 -0.293 0.000 0.879 111 L CB 0.431 42.358 42.059 -0.219 0.000 1.232 111 L HN 0.621 nan 8.230 nan 0.000 0.454 112 K N 2.850 123.206 120.400 -0.075 0.000 2.147 112 K HA -0.116 4.306 4.320 0.170 0.000 0.205 112 K C -0.647 175.943 176.600 -0.017 0.000 1.049 112 K CA 1.047 57.369 56.287 0.059 0.000 0.936 112 K CB -0.686 31.858 32.500 0.074 0.000 0.722 112 K HN 0.459 nan 8.250 nan 0.000 0.446 113 P HA -0.176 nan 4.420 nan 0.000 0.217 113 P C 0.128 177.341 177.300 -0.144 0.000 1.148 113 P CA 1.145 64.107 63.100 -0.230 0.000 0.834 113 P CB 0.031 31.462 31.700 -0.447 0.000 0.783 114 F N -0.876 119.069 119.950 -0.008 0.000 2.871 114 F HA 0.171 4.800 4.527 0.170 0.000 0.317 114 F C 0.542 176.431 175.800 0.147 0.000 1.193 114 F CA -0.925 57.090 58.000 0.024 0.000 1.311 114 F CB -0.998 37.975 39.000 -0.046 0.000 1.380 114 F HN -0.116 nan 8.300 nan 0.000 0.557 115 c N 0.765 119.524 118.600 0.264 0.000 2.498 115 c HA 0.404 5.076 4.570 0.170 0.000 0.316 115 c C 0.350 174.522 174.090 0.136 0.000 1.209 115 c CA -1.551 54.903 56.329 0.208 0.000 1.518 115 c CB 1.624 44.237 42.510 0.172 0.000 2.147 115 c HN 0.394 nan 8.230 nan 0.000 0.483 116 K N 1.825 122.288 120.400 0.105 0.000 2.295 116 K HA 0.185 4.607 4.320 0.170 0.000 0.270 116 K C 0.122 176.767 176.600 0.074 0.000 1.011 116 K CA -0.124 56.209 56.287 0.078 0.000 0.953 116 K CB 0.664 33.197 32.500 0.055 0.000 0.956 116 K HN 0.728 nan 8.250 nan 0.000 0.477 117 K N 0.507 120.945 120.400 0.064 0.000 2.489 117 K HA 0.165 4.587 4.320 0.170 0.000 0.278 117 K C -0.170 176.477 176.600 0.079 0.000 1.000 117 K CA -0.250 56.073 56.287 0.061 0.000 1.012 117 K CB 0.510 33.037 32.500 0.046 0.000 0.903 117 K HN 0.504 nan 8.250 nan 0.000 0.485 118 A N 3.431 126.310 122.820 0.097 0.000 2.407 118 A HA 0.097 4.520 4.320 0.170 0.000 0.248 118 A C -0.424 177.238 177.584 0.129 0.000 1.082 118 A CA -0.668 51.470 52.037 0.169 0.000 0.785 118 A CB 0.118 19.208 19.000 0.151 0.000 1.020 118 A HN 0.843 nan 8.150 nan 0.000 0.489 119 D N 1.735 122.243 120.400 0.181 0.000 2.382 119 D HA 0.315 5.057 4.640 0.170 0.000 0.240 119 D C -2.187 174.177 176.300 0.107 0.000 1.146 119 D CA -0.586 53.491 54.000 0.130 0.000 0.897 119 D CB -0.141 40.739 40.800 0.135 0.000 1.197 119 D HN 0.249 nan 8.370 nan 0.000 0.432 120 P HA -0.019 nan 4.420 nan 0.000 0.265 120 P C 0.109 177.431 177.300 0.037 0.000 1.187 120 P CA -0.189 62.926 63.100 0.026 0.000 0.766 120 P CB 0.413 32.126 31.700 0.021 0.000 0.820 121 c N 0.000 118.594 118.600 -0.010 0.000 2.653 121 c HA 0.000 4.672 4.570 0.170 0.000 0.325 121 c CA 0.000 56.327 56.329 -0.003 0.000 1.963 121 c CB 0.000 42.479 42.510 -0.052 0.000 2.134 121 c HN 0.000 nan 8.230 nan 0.000 0.568