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 4gcr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRG FQGHCYEcSS DcPNLQPYFS RCNSIRVDSG CWMLYERPNY DATA SEQUENCE QGHQYFLRRG DYPDYQQWMG FNDSIRSCRL IPQHTGTFRM RIYERDDFRG DATA SEQUENCE QMSEITDDCP SLQDRFHLTE VHSLNVLEGS WVLYEMPSYR GRQYLLRPGE DATA SEQUENCE YRRYLDWGAM NAKVGSLRRV MDFY 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 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 175.117 174.900 0.362 0.000 0.946 1 G CA 0.000 45.218 45.100 0.196 0.000 0.502 2 K N 0.105 120.762 120.400 0.428 0.000 2.550 2 K HA 0.709 5.034 4.320 0.008 0.000 0.252 2 K C -1.830 174.729 176.600 -0.069 0.000 0.943 2 K CA -0.797 55.591 56.287 0.169 0.000 0.806 2 K CB 2.296 34.823 32.500 0.045 0.000 1.289 2 K HN 0.663 nan 8.250 nan 0.000 0.435 3 I N 2.191 122.480 120.570 -0.469 0.000 2.686 3 I HA 0.496 4.671 4.170 0.008 0.000 0.295 3 I C -1.488 174.136 176.117 -0.823 0.000 1.114 3 I CA -0.353 60.420 61.300 -0.878 0.000 1.038 3 I CB 2.593 39.563 38.000 -1.716 0.000 1.238 3 I HN 0.640 nan 8.210 nan 0.000 0.420 4 T N 6.607 120.710 114.554 -0.753 0.000 2.848 4 T HA 0.542 4.897 4.350 0.008 0.000 0.285 4 T C -0.979 173.256 174.700 -0.775 0.000 0.995 4 T CA -0.171 61.520 62.100 -0.682 0.000 0.970 4 T CB 0.794 69.403 68.868 -0.432 0.000 0.976 4 T HN 0.221 nan 8.240 nan 0.000 0.441 5 F N 2.351 121.989 119.950 -0.520 0.000 2.420 5 F HA 0.582 5.114 4.527 0.008 0.000 0.342 5 F C -0.253 175.155 175.800 -0.653 0.000 1.113 5 F CA -0.931 56.734 58.000 -0.557 0.000 1.059 5 F CB 0.919 39.338 39.000 -0.969 0.000 1.128 5 F HN 0.484 nan 8.300 nan 0.000 0.475 6 Y N 1.204 121.452 120.300 -0.087 0.000 2.429 6 Y HA 0.264 4.819 4.550 0.008 0.000 0.342 6 Y C 1.194 177.085 175.900 -0.016 0.000 1.004 6 Y CA -0.752 57.324 58.100 -0.040 0.000 1.075 6 Y CB 1.576 40.066 38.460 0.051 0.000 1.214 6 Y HN 0.642 nan 8.280 nan 0.000 0.455 7 E N 0.763 121.067 120.200 0.174 0.000 2.150 7 E HA -0.095 4.260 4.350 0.008 0.000 0.193 7 E C -0.477 176.230 176.600 0.177 0.000 0.985 7 E CA 0.957 57.470 56.400 0.189 0.000 0.814 7 E CB 0.273 30.115 29.700 0.236 0.000 0.752 7 E HN 0.624 nan 8.360 nan 0.000 0.466 8 D N -0.292 120.204 120.400 0.160 0.000 2.340 8 D HA 0.241 4.886 4.640 0.008 0.000 0.243 8 D C -0.002 176.307 176.300 0.016 0.000 0.988 8 D CA -0.501 53.552 54.000 0.089 0.000 0.959 8 D CB 1.099 41.943 40.800 0.073 0.000 1.226 8 D HN -0.133 nan 8.370 nan 0.000 0.509 9 R N -0.491 119.983 120.500 -0.044 0.000 2.738 9 R HA 0.368 4.713 4.340 0.008 0.000 0.268 9 R C 0.961 177.100 176.300 -0.269 0.000 1.062 9 R CA 0.411 56.416 56.100 -0.158 0.000 1.158 9 R CB 0.175 30.386 30.300 -0.149 0.000 1.046 9 R HN 0.707 nan 8.270 nan 0.000 0.493 10 G N 1.659 110.157 108.800 -0.504 0.000 2.198 10 G HA2 -0.295 3.670 3.960 0.008 0.000 0.260 10 G HA3 -0.295 3.670 3.960 0.008 0.000 0.260 10 G C 0.100 174.651 174.900 -0.581 0.000 1.025 10 G CA 0.308 45.061 45.100 -0.580 0.000 0.769 10 G HN 0.670 nan 8.290 nan 0.000 0.507 11 F N -2.912 116.835 119.950 -0.340 0.000 3.018 11 F HA -0.195 4.337 4.527 0.008 0.000 0.287 11 F C 0.896 176.418 175.800 -0.463 0.000 0.813 11 F CA 1.160 58.655 58.000 -0.841 0.000 1.209 11 F CB -2.055 36.404 39.000 -0.903 0.000 1.321 11 F HN 0.467 nan 8.300 nan 0.000 0.477 12 Q N 0.492 120.240 119.800 -0.088 0.000 2.240 12 Q HA 0.802 5.147 4.340 0.008 0.000 0.260 12 Q C 0.953 177.066 176.000 0.189 0.000 1.018 12 Q CA 0.104 55.948 55.803 0.069 0.000 0.898 12 Q CB 1.619 30.374 28.738 0.028 0.000 1.301 12 Q HN 0.615 nan 8.270 nan 0.000 0.469 13 G N 0.266 109.180 108.800 0.190 0.000 2.760 13 G HA2 -0.246 3.719 3.960 0.008 0.000 0.246 13 G HA3 -0.246 3.719 3.960 0.008 0.000 0.246 13 G C -0.671 174.391 174.900 0.271 0.000 1.359 13 G CA -0.037 45.193 45.100 0.217 0.000 0.861 13 G HN 0.837 nan 8.290 nan 0.000 0.541 14 H N -0.313 118.850 119.070 0.155 0.000 2.852 14 H HA 0.510 5.071 4.556 0.008 0.000 0.362 14 H C 1.054 176.446 175.328 0.106 0.000 1.122 14 H CA 0.752 56.883 56.048 0.138 0.000 1.419 14 H CB 0.326 30.173 29.762 0.142 0.000 1.401 14 H HN 1.508 nan 8.280 nan 0.000 0.609 15 C N 3.940 122.833 119.300 -0.678 0.000 3.241 15 C HA 0.690 5.155 4.460 0.008 0.000 0.312 15 C C -1.554 173.139 174.990 -0.495 0.000 1.350 15 C CA -1.091 57.548 59.018 -0.632 0.000 1.415 15 C CB 0.277 27.504 27.740 -0.854 0.000 1.770 15 C HN 0.860 nan 8.230 nan 0.000 0.466 16 Y N 1.110 121.147 120.300 -0.439 0.000 2.479 16 Y HA 0.595 5.150 4.550 0.008 0.000 0.338 16 Y C -0.648 175.189 175.900 -0.106 0.000 1.055 16 Y CA -0.304 57.718 58.100 -0.130 0.000 1.023 16 Y CB 1.607 40.187 38.460 0.200 0.000 1.287 16 Y HN 0.936 nan 8.280 nan 0.000 0.447 17 E N 4.301 123.953 120.200 -0.912 0.000 2.202 17 E HA 0.704 5.059 4.350 0.008 0.000 0.272 17 E C -1.390 174.759 176.600 -0.751 0.000 0.951 17 E CA -0.915 55.086 56.400 -0.665 0.000 0.813 17 E CB 2.298 31.737 29.700 -0.435 0.000 1.151 17 E HN 0.539 nan 8.360 nan 0.000 0.398 18 c N 1.099 119.484 118.600 -0.360 0.000 2.888 18 c HA 0.515 5.090 4.570 0.008 0.000 0.308 18 c C 0.299 174.422 174.090 0.054 0.000 1.213 18 c CA -0.207 56.062 56.329 -0.101 0.000 1.461 18 c CB 1.817 44.433 42.510 0.176 0.000 1.934 18 c HN 0.943 nan 8.230 nan 0.000 0.474 19 S N 0.226 116.047 115.700 0.202 0.000 2.960 19 S HA 0.377 4.852 4.470 0.008 0.000 0.256 19 S C -0.137 174.644 174.600 0.301 0.000 1.017 19 S CA 0.122 58.507 58.200 0.309 0.000 1.144 19 S CB -0.147 63.131 63.200 0.129 0.000 1.109 19 S HN 1.170 nan 8.310 nan 0.000 0.638 20 S N 0.153 116.061 115.700 0.347 0.000 2.790 20 S HA 0.588 5.063 4.470 0.008 0.000 0.292 20 S C -1.890 172.918 174.600 0.346 0.000 1.197 20 S CA -0.814 57.525 58.200 0.233 0.000 0.851 20 S CB 0.243 63.530 63.200 0.146 0.000 1.217 20 S HN 0.003 nan 8.310 nan 0.000 0.526 21 D N 0.488 121.031 120.400 0.239 0.000 2.488 21 D HA 0.304 4.949 4.640 0.008 0.000 0.238 21 D C -0.672 175.830 176.300 0.336 0.000 1.138 21 D CA 0.349 54.532 54.000 0.304 0.000 0.873 21 D CB 0.236 41.167 40.800 0.220 0.000 1.183 21 D HN 0.615 nan 8.370 nan 0.000 0.458 22 c N 4.721 123.567 118.600 0.410 0.000 2.654 22 c HA 0.197 4.772 4.570 0.008 0.000 0.315 22 c C -1.337 172.865 174.090 0.187 0.000 1.054 22 c CA -1.085 55.413 56.329 0.282 0.000 1.419 22 c CB 1.581 44.271 42.510 0.299 0.000 1.889 22 c HN 0.523 nan 8.230 nan 0.000 0.447 23 P HA -0.076 nan 4.420 nan 0.000 0.225 23 P C 0.035 177.165 177.300 -0.284 0.000 1.148 23 P CA 1.356 64.210 63.100 -0.409 0.000 0.779 23 P CB 0.334 31.866 31.700 -0.279 0.000 0.780 24 N N -0.416 118.218 118.700 -0.111 0.000 2.572 24 N HA 0.193 4.938 4.740 0.008 0.000 0.287 24 N C -0.245 175.222 175.510 -0.071 0.000 1.136 24 N CA -0.368 52.610 53.050 -0.120 0.000 0.900 24 N CB 0.568 38.987 38.487 -0.113 0.000 1.484 24 N HN -0.238 nan 8.380 nan 0.000 0.526 25 L N 2.638 123.752 121.223 -0.181 0.000 2.693 25 L HA 0.227 4.572 4.340 0.008 0.000 0.235 25 L C 1.727 178.275 176.870 -0.536 0.000 1.127 25 L CA 0.131 54.806 54.840 -0.275 0.000 0.914 25 L CB 0.194 41.955 42.059 -0.498 0.000 1.193 25 L HN 0.552 nan 8.230 nan 0.000 0.502 26 Q N 0.577 120.130 119.800 -0.412 0.000 2.135 26 Q HA -0.184 4.161 4.340 0.008 0.000 0.204 26 Q C -0.736 175.016 176.000 -0.412 0.000 0.981 26 Q CA 1.395 56.964 55.803 -0.391 0.000 0.856 26 Q CB -0.872 27.716 28.738 -0.251 0.000 0.902 26 Q HN 0.410 nan 8.270 nan 0.000 0.425 27 P HA -0.086 nan 4.420 nan 0.000 0.241 27 P C -0.003 176.855 177.300 -0.735 0.000 1.191 27 P CA 1.055 63.776 63.100 -0.631 0.000 0.771 27 P CB 0.080 31.237 31.700 -0.905 0.000 0.929 28 Y N -1.358 118.702 120.300 -0.401 0.000 2.535 28 Y HA 0.287 4.842 4.550 0.009 0.000 0.266 28 Y C 0.898 176.823 175.900 0.042 0.000 1.088 28 Y CA -0.248 57.644 58.100 -0.347 0.000 1.285 28 Y CB 0.140 37.952 38.460 -1.078 0.000 1.166 28 Y HN -0.157 nan 8.280 nan 0.000 0.525 29 F N -2.921 117.061 119.950 0.053 0.000 2.678 29 F HA 0.490 5.022 4.527 0.008 0.000 0.308 29 F C 0.387 176.222 175.800 0.057 0.000 1.118 29 F CA -1.269 56.824 58.000 0.155 0.000 0.959 29 F CB 0.783 39.895 39.000 0.186 0.000 1.305 29 F HN -0.263 nan 8.300 nan 0.000 0.443 30 S N 0.207 116.080 115.700 0.287 0.000 2.524 30 S HA 0.433 4.908 4.470 0.008 0.000 0.215 30 S C 0.101 174.820 174.600 0.197 0.000 0.986 30 S CA 0.173 58.450 58.200 0.128 0.000 0.911 30 S CB -0.210 63.043 63.200 0.089 0.000 0.805 30 S HN 0.981 nan 8.310 nan 0.000 0.501 31 R N -1.240 119.486 120.500 0.376 0.000 2.712 31 R HA 0.699 5.044 4.340 0.008 0.000 0.272 31 R C -2.085 174.430 176.300 0.358 0.000 1.032 31 R CA -0.901 55.378 56.100 0.297 0.000 0.874 31 R CB 0.775 31.191 30.300 0.193 0.000 1.256 31 R HN 0.146 nan 8.270 nan 0.000 0.468 32 C N 1.693 121.170 119.300 0.296 0.000 2.505 32 C HA 0.538 5.003 4.460 0.008 0.000 0.342 32 C C -0.546 174.667 174.990 0.370 0.000 1.121 32 C CA -0.483 58.697 59.018 0.270 0.000 1.306 32 C CB 0.855 28.761 27.740 0.278 0.000 1.897 32 C HN 0.962 nan 8.230 nan 0.000 0.446 33 N N 2.039 120.935 118.700 0.328 0.000 2.171 33 N HA 0.125 4.870 4.740 0.008 0.000 0.212 33 N C -0.203 175.467 175.510 0.266 0.000 1.184 33 N CA 0.354 53.589 53.050 0.308 0.000 0.888 33 N CB 0.960 39.550 38.487 0.171 0.000 1.038 33 N HN 0.864 nan 8.380 nan 0.000 0.517 34 S N -0.143 115.768 115.700 0.352 0.000 2.547 34 S HA 0.663 5.138 4.470 0.008 0.000 0.270 34 S C -1.030 173.825 174.600 0.425 0.000 1.150 34 S CA -0.754 57.605 58.200 0.265 0.000 0.850 34 S CB 2.051 65.058 63.200 -0.321 0.000 1.118 34 S HN 0.004 nan 8.310 nan 0.000 0.461 35 I N 0.885 121.740 120.570 0.475 0.000 2.802 35 I HA 0.529 4.704 4.170 0.008 0.000 0.298 35 I C -0.671 175.717 176.117 0.451 0.000 1.176 35 I CA -0.772 60.676 61.300 0.246 0.000 1.025 35 I CB 2.490 40.315 38.000 -0.291 0.000 1.243 35 I HN 0.553 nan 8.210 nan 0.000 0.424 36 R N 4.222 124.866 120.500 0.239 0.000 2.439 36 R HA 0.570 4.915 4.340 0.008 0.000 0.310 36 R C -1.395 174.866 176.300 -0.065 0.000 0.955 36 R CA -0.749 55.428 56.100 0.129 0.000 0.853 36 R CB 2.358 32.669 30.300 0.017 0.000 1.171 36 R HN 0.288 nan 8.270 nan 0.000 0.449 37 V N 3.877 123.808 119.914 0.028 0.000 2.350 37 V HA 0.072 4.197 4.120 0.008 0.000 0.276 37 V C 0.655 176.772 176.094 0.039 0.000 1.028 37 V CA -0.189 62.088 62.300 -0.039 0.000 0.860 37 V CB 1.358 33.221 31.823 0.066 0.000 0.990 37 V HN 0.726 nan 8.190 nan 0.000 0.453 38 D N 2.388 122.793 120.400 0.008 0.000 2.240 38 D HA 0.065 4.710 4.640 0.008 0.000 0.206 38 D C 0.761 177.118 176.300 0.095 0.000 0.963 38 D CA 1.078 55.097 54.000 0.031 0.000 0.863 38 D CB 0.853 41.651 40.800 -0.003 0.000 0.973 38 D HN 0.708 nan 8.370 nan 0.000 0.501 39 S N -1.766 114.036 115.700 0.170 0.000 2.578 39 S HA 0.556 5.031 4.470 0.008 0.000 0.272 39 S C -0.097 174.689 174.600 0.309 0.000 1.145 39 S CA -0.267 58.051 58.200 0.196 0.000 0.835 39 S CB 2.176 65.456 63.200 0.132 0.000 1.104 39 S HN 0.366 nan 8.310 nan 0.000 0.458 40 G N -0.398 108.502 108.800 0.167 0.000 2.707 40 G HA2 0.090 4.055 3.960 0.008 0.000 0.686 40 G HA3 0.090 4.055 3.960 0.008 0.000 0.686 40 G C -0.545 174.348 174.900 -0.011 0.000 1.315 40 G CA -0.521 44.568 45.100 -0.020 0.000 0.832 40 G HN 1.623 nan 8.290 nan 0.000 0.573 41 C N 0.045 119.220 119.300 -0.210 0.000 2.322 41 C HA 0.833 5.298 4.460 0.008 0.000 0.324 41 C C -0.189 174.679 174.990 -0.204 0.000 1.284 41 C CA -0.337 58.642 59.018 -0.065 0.000 1.606 41 C CB 0.206 28.019 27.740 0.121 0.000 2.251 41 C HN 0.601 nan 8.230 nan 0.000 0.502 42 W N 2.587 123.895 121.300 0.014 0.000 2.936 42 W HA 0.682 5.349 4.660 0.011 0.000 0.338 42 W C -0.233 176.365 176.519 0.131 0.000 1.121 42 W CA -0.749 56.639 57.345 0.072 0.000 1.209 42 W CB 1.417 30.866 29.460 -0.018 0.000 1.420 42 W HN 0.308 nan 8.180 nan 0.000 0.516 43 M N 3.270 123.102 119.600 0.387 0.000 2.181 43 M HA 0.514 4.999 4.480 0.008 0.000 0.323 43 M C -1.377 175.012 176.300 0.148 0.000 1.004 43 M CA -0.250 55.163 55.300 0.188 0.000 0.941 43 M CB 0.700 33.340 32.600 0.068 0.000 1.579 43 M HN 0.256 nan 8.290 nan 0.000 0.427 44 L N 4.849 126.090 121.223 0.030 0.000 2.344 44 L HA 0.557 4.902 4.340 0.008 0.000 0.272 44 L C -1.314 175.497 176.870 -0.099 0.000 1.035 44 L CA -0.857 54.069 54.840 0.144 0.000 0.807 44 L CB 1.229 43.402 42.059 0.189 0.000 1.237 44 L HN 0.613 nan 8.230 nan 0.000 0.442 45 Y N -0.601 119.844 120.300 0.241 0.000 2.512 45 Y HA 0.140 4.695 4.550 0.008 0.000 0.348 45 Y C 0.822 176.836 175.900 0.190 0.000 0.990 45 Y CA -0.727 57.471 58.100 0.162 0.000 1.033 45 Y CB 1.883 40.456 38.460 0.188 0.000 1.259 45 Y HN 0.608 nan 8.280 nan 0.000 0.461 46 E N 1.641 122.035 120.200 0.324 0.000 2.208 46 E HA -0.016 4.339 4.350 0.008 0.000 0.193 46 E C -0.080 176.647 176.600 0.211 0.000 0.988 46 E CA 0.867 57.455 56.400 0.313 0.000 0.828 46 E CB 0.392 30.284 29.700 0.319 0.000 0.763 46 E HN 0.602 nan 8.360 nan 0.000 0.478 47 R N 0.072 120.681 120.500 0.180 0.000 2.919 47 R HA 0.403 4.748 4.340 0.008 0.000 0.260 47 R C -2.608 173.697 176.300 0.008 0.000 1.067 47 R CA -2.338 53.808 56.100 0.077 0.000 1.003 47 R CB 1.523 31.860 30.300 0.061 0.000 1.192 47 R HN -0.054 nan 8.270 nan 0.000 0.488 48 P HA 0.020 nan 4.420 nan 0.000 0.273 48 P C -0.721 176.419 177.300 -0.265 0.000 1.250 48 P CA -0.141 62.858 63.100 -0.168 0.000 0.793 48 P CB 0.364 31.974 31.700 -0.150 0.000 1.011 49 N N -0.679 117.732 118.700 -0.482 0.000 2.725 49 N HA -0.217 4.528 4.740 0.008 0.000 0.249 49 N C -0.762 174.415 175.510 -0.554 0.000 1.103 49 N CA 0.769 53.457 53.050 -0.605 0.000 0.707 49 N CB -1.806 36.517 38.487 -0.273 0.000 1.043 49 N HN 0.506 nan 8.380 nan 0.000 0.553 50 Y N -2.487 117.585 120.300 -0.381 0.000 3.234 50 Y HA -0.305 4.251 4.550 0.010 0.000 0.207 50 Y C 0.786 176.397 175.900 -0.481 0.000 1.316 50 Y CA 0.908 58.439 58.100 -0.947 0.000 1.309 50 Y CB -2.524 35.373 38.460 -0.937 0.000 1.408 50 Y HN 0.371 nan 8.280 nan 0.000 0.544 51 Q N -0.552 119.225 119.800 -0.039 0.000 2.552 51 Q HA 0.764 5.109 4.340 0.008 0.000 0.289 51 Q C 0.890 177.019 176.000 0.215 0.000 1.097 51 Q CA -0.763 55.111 55.803 0.119 0.000 0.812 51 Q CB 2.684 31.445 28.738 0.039 0.000 1.460 51 Q HN 0.568 nan 8.270 nan 0.000 0.452 52 G N -0.076 108.814 108.800 0.150 0.000 2.584 52 G HA2 -0.233 3.732 3.960 0.008 0.000 0.229 52 G HA3 -0.233 3.732 3.960 0.008 0.000 0.229 52 G C -0.996 173.922 174.900 0.031 0.000 1.320 52 G CA -0.458 44.698 45.100 0.094 0.000 0.891 52 G HN 0.689 nan 8.290 nan 0.000 0.573 53 H N 1.328 120.355 119.070 -0.072 0.000 2.871 53 H HA 0.467 5.028 4.556 0.008 0.000 0.355 53 H C 0.936 175.917 175.328 -0.579 0.000 1.092 53 H CA 1.151 57.019 56.048 -0.299 0.000 1.420 53 H CB 0.460 30.070 29.762 -0.254 0.000 1.400 53 H HN 0.588 nan 8.280 nan 0.000 0.604 54 Q N 1.954 121.359 119.800 -0.658 0.000 2.377 54 Q HA 0.465 4.810 4.340 0.008 0.000 0.271 54 Q C -1.275 174.226 176.000 -0.831 0.000 1.077 54 Q CA -0.907 54.425 55.803 -0.786 0.000 0.820 54 Q CB 2.416 30.828 28.738 -0.543 0.000 1.347 54 Q HN 0.556 nan 8.270 nan 0.000 0.444 55 Y N 0.317 120.566 120.300 -0.085 0.000 2.433 55 Y HA 0.407 4.962 4.550 0.008 0.000 0.337 55 Y C -1.105 174.846 175.900 0.086 0.000 1.026 55 Y CA -1.050 57.095 58.100 0.075 0.000 1.037 55 Y CB 1.235 39.796 38.460 0.168 0.000 1.245 55 Y HN 0.573 nan 8.280 nan 0.000 0.443 56 F N 4.278 124.314 119.950 0.144 0.000 2.408 56 F HA 0.770 5.302 4.527 0.009 0.000 0.344 56 F C -1.562 174.320 175.800 0.138 0.000 1.112 56 F CA -1.341 56.719 58.000 0.101 0.000 1.096 56 F CB 0.498 39.546 39.000 0.079 0.000 1.129 56 F HN 0.398 nan 8.300 nan 0.000 0.486 57 L N 6.304 127.252 121.223 -0.458 0.000 2.388 57 L HA 0.607 4.952 4.340 0.008 0.000 0.264 57 L C -0.338 176.245 176.870 -0.478 0.000 0.998 57 L CA -0.483 54.095 54.840 -0.437 0.000 0.817 57 L CB 2.423 44.247 42.059 -0.391 0.000 1.338 57 L HN 0.603 nan 8.230 nan 0.000 0.414 58 R N 0.632 121.002 120.500 -0.216 0.000 3.029 58 R HA 0.636 4.981 4.340 0.008 0.000 0.239 58 R C -0.695 175.757 176.300 0.253 0.000 1.351 58 R CA -1.314 54.747 56.100 -0.065 0.000 1.052 58 R CB 1.280 31.437 30.300 -0.239 0.000 1.354 58 R HN 0.493 nan 8.270 nan 0.000 0.499 59 R N 0.056 120.748 120.500 0.319 0.000 2.638 59 R HA 0.259 4.604 4.340 0.008 0.000 0.268 59 R C 0.354 176.817 176.300 0.271 0.000 1.006 59 R CA 0.968 57.252 56.100 0.305 0.000 1.088 59 R CB 0.045 30.537 30.300 0.320 0.000 0.950 59 R HN 0.856 nan 8.270 nan 0.000 0.419 60 G N 1.273 110.170 108.800 0.161 0.000 2.368 60 G HA2 0.024 3.989 3.960 0.008 0.000 0.302 60 G HA3 0.024 3.989 3.960 0.008 0.000 0.302 60 G C -1.924 172.954 174.900 -0.037 0.000 1.329 60 G CA -0.967 44.118 45.100 -0.025 0.000 0.935 60 G HN 0.459 nan 8.290 nan 0.000 0.590 61 D N -0.295 119.986 120.400 -0.199 0.000 2.192 61 D HA 0.640 5.285 4.640 0.008 0.000 0.246 61 D C -1.064 175.202 176.300 -0.056 0.000 1.042 61 D CA 0.230 54.233 54.000 0.006 0.000 0.847 61 D CB 1.235 42.030 40.800 -0.008 0.000 1.186 61 D HN 0.319 nan 8.370 nan 0.000 0.461 62 Y N 1.791 122.340 120.300 0.415 0.000 2.594 62 Y HA 0.257 4.812 4.550 0.008 0.000 0.338 62 Y C -1.704 174.300 175.900 0.173 0.000 1.019 62 Y CA -1.778 56.516 58.100 0.323 0.000 1.306 62 Y CB 2.031 40.782 38.460 0.485 0.000 1.094 62 Y HN 0.249 nan 8.280 nan 0.000 0.534 63 P HA -0.018 nan 4.420 nan 0.000 0.242 63 P C -0.376 176.740 177.300 -0.308 0.000 1.197 63 P CA 1.007 63.852 63.100 -0.425 0.000 0.765 63 P CB 0.467 31.996 31.700 -0.284 0.000 0.936 64 D N -2.300 117.991 120.400 -0.182 0.000 2.623 64 D HA 0.050 4.695 4.640 0.008 0.000 0.241 64 D C 0.716 176.666 176.300 -0.584 0.000 1.241 64 D CA -0.915 52.893 54.000 -0.320 0.000 0.788 64 D CB 0.242 40.829 40.800 -0.355 0.000 1.413 64 D HN -0.134 nan 8.370 nan 0.000 0.429 65 Y N 0.831 120.654 120.300 -0.795 0.000 2.333 65 Y HA -0.036 4.518 4.550 0.008 0.000 0.290 65 Y C 1.849 176.961 175.900 -1.313 0.000 1.144 65 Y CA 1.415 58.549 58.100 -1.610 0.000 1.228 65 Y CB -0.599 37.221 38.460 -1.067 0.000 0.985 65 Y HN 0.531 nan 8.280 nan 0.000 0.542 66 Q N 0.004 119.288 119.800 -0.860 0.000 2.291 66 Q HA -0.160 4.185 4.340 0.008 0.000 0.205 66 Q C 1.935 177.749 176.000 -0.310 0.000 0.970 66 Q CA 1.000 56.516 55.803 -0.477 0.000 0.876 66 Q CB -0.000 28.488 28.738 -0.417 0.000 0.935 66 Q HN 0.585 nan 8.270 nan 0.000 0.455 67 Q N -0.914 118.723 119.800 -0.272 0.000 2.291 67 Q HA -0.158 4.187 4.340 0.008 0.000 0.205 67 Q C 0.752 176.934 176.000 0.303 0.000 0.970 67 Q CA 1.069 56.907 55.803 0.058 0.000 0.876 67 Q CB 0.021 28.856 28.738 0.162 0.000 0.935 67 Q HN 0.636 nan 8.270 nan 0.000 0.455 68 W N -0.638 120.747 121.300 0.142 0.000 2.966 68 W HA 0.363 5.028 4.660 0.009 0.000 0.406 68 W C 0.127 176.668 176.519 0.037 0.000 1.027 68 W CA -0.548 56.837 57.345 0.066 0.000 1.930 68 W CB 0.035 29.410 29.460 -0.141 0.000 1.144 68 W HN -0.100 nan 8.180 nan 0.000 0.626 69 M N 0.320 119.943 119.600 0.039 0.000 2.653 69 M HA -0.151 4.334 4.480 0.008 0.000 0.203 69 M C 0.342 176.645 176.300 0.004 0.000 0.502 69 M CA 1.371 56.726 55.300 0.092 0.000 0.601 69 M CB -2.876 29.892 32.600 0.280 0.000 2.228 69 M HN 0.379 nan 8.290 nan 0.000 0.711 70 G N 0.206 108.764 108.800 -0.404 0.000 2.441 70 G HA2 0.290 4.255 3.960 0.008 0.000 0.243 70 G HA3 0.290 4.255 3.960 0.008 0.000 0.243 70 G C 0.297 175.174 174.900 -0.038 0.000 1.281 70 G CA -0.148 44.664 45.100 -0.479 0.000 0.854 70 G HN 0.471 nan 8.290 nan 0.000 0.560 71 F N 1.951 121.826 119.950 -0.126 0.000 2.416 71 F HA 0.134 4.666 4.527 0.009 0.000 0.296 71 F C 0.976 176.623 175.800 -0.254 0.000 1.099 71 F CA 0.856 58.749 58.000 -0.178 0.000 1.427 71 F CB 0.216 38.910 39.000 -0.510 0.000 1.079 71 F HN 0.682 nan 8.300 nan 0.000 0.536 72 N N -1.133 117.275 118.700 -0.487 0.000 3.449 72 N HA 0.104 4.849 4.740 0.008 0.000 0.312 72 N C -1.308 173.612 175.510 -0.983 0.000 1.557 72 N CA -0.059 52.515 53.050 -0.793 0.000 0.864 72 N CB -0.322 37.970 38.487 -0.324 0.000 1.799 72 N HN -0.087 nan 8.380 nan 0.000 0.554 73 D N -1.589 118.473 120.400 -0.563 0.000 2.561 73 D HA 0.202 4.847 4.640 0.008 0.000 0.232 73 D C -0.641 175.683 176.300 0.041 0.000 1.198 73 D CA -0.162 53.704 54.000 -0.224 0.000 0.826 73 D CB -0.467 40.328 40.800 -0.008 0.000 0.992 73 D HN 0.362 nan 8.370 nan 0.000 0.490 74 S N 0.543 116.282 115.700 0.065 0.000 2.422 74 S HA 0.505 4.980 4.470 0.008 0.000 0.308 74 S C -0.764 173.981 174.600 0.242 0.000 1.097 74 S CA -0.743 57.550 58.200 0.155 0.000 1.099 74 S CB 0.161 63.448 63.200 0.144 0.000 0.976 74 S HN 0.161 nan 8.310 nan 0.000 0.471 75 I N 5.976 126.691 120.570 0.243 0.000 2.476 75 I HA 0.403 4.578 4.170 0.008 0.000 0.281 75 I C 0.620 176.781 176.117 0.073 0.000 1.040 75 I CA -0.104 61.331 61.300 0.224 0.000 1.094 75 I CB 1.482 39.605 38.000 0.205 0.000 1.219 75 I HN 0.776 nan 8.210 nan 0.000 0.450 76 R N 2.755 123.289 120.500 0.058 0.000 2.509 76 R HA 0.252 4.597 4.340 0.008 0.000 0.297 76 R C -0.061 176.204 176.300 -0.058 0.000 0.951 76 R CA 0.012 56.065 56.100 -0.078 0.000 1.103 76 R CB 0.870 31.137 30.300 -0.055 0.000 1.283 76 R HN 0.710 nan 8.270 nan 0.000 0.534 77 S N -0.594 115.154 115.700 0.081 0.000 2.587 77 S HA 0.579 5.054 4.470 0.008 0.000 0.269 77 S C -0.827 174.044 174.600 0.452 0.000 1.154 77 S CA -1.037 57.245 58.200 0.136 0.000 0.824 77 S CB 1.811 64.947 63.200 -0.108 0.000 1.118 77 S HN 0.247 nan 8.310 nan 0.000 0.462 78 C N 0.073 119.722 119.300 0.581 0.000 3.082 78 C HA 0.879 5.344 4.460 0.008 0.000 0.324 78 C C -0.993 174.431 174.990 0.723 0.000 1.210 78 C CA -0.768 58.678 59.018 0.714 0.000 1.366 78 C CB 1.017 29.145 27.740 0.646 0.000 1.756 78 C HN 1.120 nan 8.230 nan 0.000 0.485 79 R N 1.016 121.901 120.500 0.641 0.000 2.670 79 R HA 0.710 5.055 4.340 0.008 0.000 0.289 79 R C -1.381 175.046 176.300 0.212 0.000 0.965 79 R CA -0.767 55.529 56.100 0.327 0.000 0.899 79 R CB 2.064 32.447 30.300 0.139 0.000 1.173 79 R HN 0.756 nan 8.270 nan 0.000 0.456 80 L N 4.592 125.739 121.223 -0.126 0.000 2.260 80 L HA 0.408 4.753 4.340 0.008 0.000 0.289 80 L C -0.681 175.992 176.870 -0.328 0.000 1.057 80 L CA -0.044 54.353 54.840 -0.738 0.000 0.811 80 L CB 0.762 42.356 42.059 -0.775 0.000 1.184 80 L HN 0.514 nan 8.230 nan 0.000 0.429 81 I N 7.663 128.071 120.570 -0.270 0.000 2.371 81 I HA 0.283 4.458 4.170 0.008 0.000 0.290 81 I C -1.683 174.373 176.117 -0.102 0.000 1.028 81 I CA -1.777 59.466 61.300 -0.095 0.000 1.345 81 I CB 0.759 38.760 38.000 0.001 0.000 1.407 81 I HN 0.564 nan 8.210 nan 0.000 0.501 82 P HA -0.011 nan 4.420 nan 0.000 0.268 82 P C -0.780 176.519 177.300 -0.001 0.000 1.205 82 P CA -0.277 62.798 63.100 -0.042 0.000 0.771 82 P CB 0.501 32.185 31.700 -0.026 0.000 0.858 83 Q N 1.770 121.569 119.800 -0.000 0.000 2.332 83 Q HA 0.079 4.424 4.340 0.008 0.000 0.263 83 Q C -0.724 175.310 176.000 0.057 0.000 0.979 83 Q CA -0.087 55.738 55.803 0.036 0.000 0.885 83 Q CB 0.247 28.992 28.738 0.012 0.000 1.218 83 Q HN 0.515 nan 8.270 nan 0.000 0.405 84 H N 1.671 120.714 119.070 -0.046 0.000 2.489 84 H HA 0.423 4.982 4.556 0.004 0.000 0.343 84 H C -1.227 174.002 175.328 -0.166 0.000 1.086 84 H CA -0.353 55.569 56.048 -0.211 0.000 1.198 84 H CB 1.365 30.790 29.762 -0.561 0.000 1.490 84 H HN 0.673 nan 8.280 nan 0.000 0.504 85 T N 1.898 116.000 114.554 -0.753 0.000 2.918 85 T HA 0.746 5.101 4.350 0.008 0.000 0.286 85 T C 0.565 174.859 174.700 -0.676 0.000 1.026 85 T CA -0.049 61.764 62.100 -0.479 0.000 1.031 85 T CB 1.523 70.247 68.868 -0.240 0.000 1.046 85 T HN 1.213 nan 8.240 nan 0.000 0.479 86 G N 1.184 109.801 108.800 -0.306 0.000 2.500 86 G HA2 0.064 4.029 3.960 0.008 0.000 0.209 86 G HA3 0.064 4.029 3.960 0.008 0.000 0.209 86 G C -0.412 174.442 174.900 -0.075 0.000 1.283 86 G CA -0.486 44.479 45.100 -0.226 0.000 0.960 86 G HN 1.065 nan 8.290 nan 0.000 0.528 87 T N 1.004 115.592 114.554 0.056 0.000 2.856 87 T HA 0.587 4.942 4.350 0.008 0.000 0.292 87 T C -0.267 174.593 174.700 0.267 0.000 0.980 87 T CA 0.163 62.384 62.100 0.201 0.000 1.091 87 T CB 0.825 69.783 68.868 0.150 0.000 0.936 87 T HN 0.450 nan 8.240 nan 0.000 0.503 88 F N 2.333 122.377 119.950 0.155 0.000 2.385 88 F HA 0.602 5.137 4.527 0.013 0.000 0.336 88 F C 0.862 176.868 175.800 0.343 0.000 1.100 88 F CA -0.758 57.313 58.000 0.117 0.000 1.116 88 F CB 1.074 39.890 39.000 -0.307 0.000 1.166 88 F HN 0.310 nan 8.300 nan 0.000 0.511 89 R N 4.653 125.486 120.500 0.557 0.000 2.548 89 R HA 0.687 5.032 4.340 0.008 0.000 0.280 89 R C -1.703 174.718 176.300 0.201 0.000 1.061 89 R CA -0.650 55.672 56.100 0.371 0.000 0.915 89 R CB 1.490 31.896 30.300 0.175 0.000 1.210 89 R HN 0.831 nan 8.270 nan 0.000 0.442 90 M N 1.813 121.382 119.600 -0.051 0.000 2.593 90 M HA 0.613 5.098 4.480 0.008 0.000 0.290 90 M C -1.076 175.040 176.300 -0.307 0.000 1.244 90 M CA -1.089 54.018 55.300 -0.322 0.000 0.857 90 M CB 2.857 34.991 32.600 -0.776 0.000 1.738 90 M HN 0.316 nan 8.290 nan 0.000 0.461 91 R N 1.974 122.283 120.500 -0.318 0.000 2.534 91 R HA 0.796 5.141 4.340 0.008 0.000 0.301 91 R C -1.057 174.959 176.300 -0.473 0.000 0.961 91 R CA -0.724 55.129 56.100 -0.412 0.000 0.871 91 R CB 2.391 32.442 30.300 -0.416 0.000 1.170 91 R HN 0.891 nan 8.270 nan 0.000 0.446 92 I N -0.951 119.276 120.570 -0.573 0.000 2.562 92 I HA 0.560 4.735 4.170 0.008 0.000 0.301 92 I C -1.171 174.609 176.117 -0.562 0.000 1.003 92 I CA -0.982 60.058 61.300 -0.434 0.000 1.127 92 I CB 1.374 39.121 38.000 -0.421 0.000 1.304 92 I HN 0.425 nan 8.210 nan 0.000 0.446 93 Y N 1.978 122.238 120.300 -0.066 0.000 2.524 93 Y HA 0.347 4.900 4.550 0.006 0.000 0.344 93 Y C 1.040 176.986 175.900 0.077 0.000 1.012 93 Y CA -0.640 57.467 58.100 0.012 0.000 1.068 93 Y CB 1.995 40.525 38.460 0.116 0.000 1.249 93 Y HN 0.636 nan 8.280 nan 0.000 0.468 94 E N 1.034 121.368 120.200 0.224 0.000 2.106 94 E HA -0.048 4.307 4.350 0.008 0.000 0.192 94 E C 0.093 176.841 176.600 0.247 0.000 0.984 94 E CA 0.990 57.508 56.400 0.197 0.000 0.806 94 E CB 0.347 30.121 29.700 0.123 0.000 0.750 94 E HN 0.510 nan 8.360 nan 0.000 0.458 95 R N 1.050 121.682 120.500 0.221 0.000 2.902 95 R HA 0.135 4.480 4.340 0.008 0.000 0.258 95 R C -0.515 175.909 176.300 0.206 0.000 1.071 95 R CA -0.761 55.419 56.100 0.133 0.000 1.024 95 R CB 0.821 31.147 30.300 0.043 0.000 1.184 95 R HN 0.037 nan 8.270 nan 0.000 0.492 96 D N -0.615 119.866 120.400 0.135 0.000 2.371 96 D HA -0.012 4.633 4.640 0.008 0.000 0.242 96 D C 0.075 176.368 176.300 -0.011 0.000 1.218 96 D CA -0.215 53.849 54.000 0.107 0.000 0.945 96 D CB 0.339 41.178 40.800 0.064 0.000 1.137 96 D HN 0.532 nan 8.370 nan 0.000 0.464 97 D N -1.018 119.309 120.400 -0.122 0.000 2.800 97 D HA -0.239 4.406 4.640 0.008 0.000 0.232 97 D C -0.617 175.515 176.300 -0.281 0.000 1.137 97 D CA 0.348 54.169 54.000 -0.299 0.000 0.718 97 D CB -1.116 39.565 40.800 -0.197 0.000 1.084 97 D HN 0.402 nan 8.370 nan 0.000 0.432 98 F N -2.232 117.477 119.950 -0.402 0.000 3.074 98 F HA -0.319 4.213 4.527 0.010 0.000 0.287 98 F C 1.020 176.453 175.800 -0.611 0.000 0.932 98 F CA 0.831 58.209 58.000 -1.038 0.000 0.995 98 F CB -2.093 36.336 39.000 -0.951 0.000 0.966 98 F HN 0.231 nan 8.300 nan 0.000 0.721 99 R N -0.526 119.947 120.500 -0.046 0.000 2.828 99 R HA 0.755 5.100 4.340 0.008 0.000 0.264 99 R C 0.976 177.391 176.300 0.191 0.000 1.022 99 R CA -0.309 55.835 56.100 0.073 0.000 1.021 99 R CB 1.589 31.908 30.300 0.031 0.000 1.163 99 R HN 0.403 nan 8.270 nan 0.000 0.494 100 G N 0.855 109.747 108.800 0.153 0.000 2.681 100 G HA2 -0.295 3.670 3.960 0.008 0.000 0.220 100 G HA3 -0.295 3.670 3.960 0.008 0.000 0.220 100 G C -0.793 174.204 174.900 0.162 0.000 1.353 100 G CA -0.519 44.664 45.100 0.139 0.000 0.872 100 G HN 0.598 nan 8.290 nan 0.000 0.557 101 Q N -0.445 119.412 119.800 0.094 0.000 2.330 101 Q HA 0.458 4.803 4.340 0.008 0.000 0.279 101 Q C 0.651 176.626 176.000 -0.042 0.000 1.024 101 Q CA 0.149 55.974 55.803 0.037 0.000 0.900 101 Q CB 0.386 29.134 28.738 0.017 0.000 1.221 101 Q HN 0.655 nan 8.270 nan 0.000 0.396 102 M N 2.329 121.844 119.600 -0.141 0.000 2.436 102 M HA 0.440 4.925 4.480 0.008 0.000 0.331 102 M C -1.396 174.683 176.300 -0.368 0.000 1.135 102 M CA -0.232 54.776 55.300 -0.487 0.000 0.987 102 M CB 1.951 34.238 32.600 -0.522 0.000 1.687 102 M HN 0.617 nan 8.290 nan 0.000 0.445 103 S N 2.730 118.137 115.700 -0.489 0.000 2.536 103 S HA 0.421 4.896 4.470 0.008 0.000 0.287 103 S C -1.154 173.222 174.600 -0.374 0.000 1.101 103 S CA -0.734 57.234 58.200 -0.387 0.000 0.950 103 S CB 2.110 64.915 63.200 -0.659 0.000 1.056 103 S HN 0.719 nan 8.310 nan 0.000 0.481 104 E N 2.227 122.311 120.200 -0.192 0.000 2.191 104 E HA 0.567 4.922 4.350 0.008 0.000 0.278 104 E C -1.294 175.285 176.600 -0.035 0.000 0.972 104 E CA -0.484 55.831 56.400 -0.141 0.000 0.804 104 E CB 0.721 30.384 29.700 -0.062 0.000 1.110 104 E HN 0.513 nan 8.360 nan 0.000 0.394 105 I N 3.621 124.159 120.570 -0.053 0.000 2.436 105 I HA 0.210 4.385 4.170 0.008 0.000 0.289 105 I C 0.350 176.602 176.117 0.225 0.000 1.010 105 I CA -0.426 60.919 61.300 0.075 0.000 1.098 105 I CB 2.056 40.019 38.000 -0.061 0.000 1.266 105 I HN 0.650 nan 8.210 nan 0.000 0.434 106 T N -0.756 113.979 114.554 0.302 0.000 3.170 106 T HA 0.303 4.658 4.350 0.008 0.000 0.288 106 T C -0.357 174.529 174.700 0.312 0.000 0.992 106 T CA -0.447 61.881 62.100 0.381 0.000 0.909 106 T CB -0.357 68.652 68.868 0.236 0.000 1.133 106 T HN 0.614 nan 8.240 nan 0.000 0.530 107 D N -0.623 119.962 120.400 0.308 0.000 2.592 107 D HA 0.469 5.114 4.640 0.008 0.000 0.263 107 D C -1.314 175.112 176.300 0.210 0.000 1.132 107 D CA -0.776 53.316 54.000 0.153 0.000 0.996 107 D CB 0.430 41.281 40.800 0.084 0.000 1.442 107 D HN -0.164 nan 8.370 nan 0.000 0.486 108 D N -0.649 119.802 120.400 0.085 0.000 2.372 108 D HA 0.253 4.898 4.640 0.008 0.000 0.243 108 D C -0.632 175.798 176.300 0.217 0.000 1.121 108 D CA -0.040 54.060 54.000 0.167 0.000 0.898 108 D CB 1.246 42.095 40.800 0.081 0.000 1.202 108 D HN 0.389 nan 8.370 nan 0.000 0.428 109 C N 3.858 123.323 119.300 0.276 0.000 2.455 109 C HA 0.300 4.765 4.460 0.008 0.000 0.321 109 C C -1.841 173.182 174.990 0.055 0.000 1.102 109 C CA -1.676 57.434 59.018 0.154 0.000 1.413 109 C CB 0.620 28.468 27.740 0.180 0.000 1.952 109 C HN 0.435 nan 8.230 nan 0.000 0.428 110 P HA 0.060 nan 4.420 nan 0.000 0.241 110 P C 0.149 177.251 177.300 -0.331 0.000 1.191 110 P CA 0.925 63.768 63.100 -0.428 0.000 0.771 110 P CB 0.353 31.875 31.700 -0.297 0.000 0.929 111 S N -0.548 115.052 115.700 -0.167 0.000 2.680 111 S HA 0.311 4.786 4.470 0.008 0.000 0.262 111 S C 0.384 174.934 174.600 -0.083 0.000 1.138 111 S CA -0.496 57.624 58.200 -0.133 0.000 1.072 111 S CB 0.137 63.256 63.200 -0.136 0.000 1.097 111 S HN -0.244 nan 8.310 nan 0.000 0.468 112 L N 4.429 125.645 121.223 -0.012 0.000 2.217 112 L HA 0.129 4.474 4.340 0.008 0.000 0.211 112 L C 2.635 179.520 176.870 0.024 0.000 1.107 112 L CA 1.493 56.395 54.840 0.103 0.000 0.783 112 L CB -0.197 41.941 42.059 0.131 0.000 0.919 112 L HN 0.812 nan 8.230 nan 0.000 0.442 113 Q N -0.447 119.332 119.800 -0.035 0.000 2.079 113 Q HA -0.213 4.132 4.340 0.008 0.000 0.200 113 Q C 1.530 177.395 176.000 -0.225 0.000 0.974 113 Q CA 1.731 57.492 55.803 -0.070 0.000 0.840 113 Q CB 0.117 28.833 28.738 -0.037 0.000 0.898 113 Q HN 0.431 nan 8.270 nan 0.000 0.430 114 D N -0.144 120.122 120.400 -0.224 0.000 2.097 114 D HA -0.142 4.503 4.640 0.008 0.000 0.197 114 D C 1.948 177.990 176.300 -0.430 0.000 0.984 114 D CA 1.132 54.962 54.000 -0.283 0.000 0.826 114 D CB -0.090 40.601 40.800 -0.182 0.000 0.973 114 D HN 0.167 nan 8.370 nan 0.000 0.460 115 R N -0.964 119.279 120.500 -0.429 0.000 2.062 115 R HA 0.003 4.348 4.340 0.008 0.000 0.226 115 R C 1.321 177.138 176.300 -0.805 0.000 1.125 115 R CA 1.010 56.722 56.100 -0.648 0.000 0.966 115 R CB -0.025 29.775 30.300 -0.833 0.000 0.861 115 R HN 0.100 nan 8.270 nan 0.000 0.433 116 F N -0.620 119.207 119.950 -0.204 0.000 2.682 116 F HA 0.270 4.801 4.527 0.007 0.000 0.308 116 F C -0.086 175.694 175.800 -0.034 0.000 1.093 116 F CA -0.341 57.610 58.000 -0.082 0.000 1.244 116 F CB 0.418 39.392 39.000 -0.044 0.000 1.052 116 F HN 0.073 nan 8.300 nan 0.000 0.573 117 H N 0.142 119.280 119.070 0.114 0.000 2.791 117 H HA -0.147 4.413 4.556 0.008 0.000 0.302 117 H C -0.206 175.182 175.328 0.100 0.000 1.198 117 H CA 0.456 56.553 56.048 0.082 0.000 1.145 117 H CB -1.836 27.962 29.762 0.060 0.000 1.385 117 H HN 0.261 nan 8.280 nan 0.000 0.409 118 L N 0.415 121.727 121.223 0.148 0.000 2.362 118 L HA 0.287 4.632 4.340 0.008 0.000 0.271 118 L C 1.440 178.361 176.870 0.086 0.000 1.002 118 L CA 0.075 54.991 54.840 0.126 0.000 0.818 118 L CB 2.043 44.172 42.059 0.117 0.000 1.298 118 L HN 0.204 nan 8.230 nan 0.000 0.420 119 T N -2.752 111.850 114.554 0.080 0.000 2.975 119 T HA 0.313 4.668 4.350 0.008 0.000 0.257 119 T C 0.329 175.057 174.700 0.047 0.000 1.003 119 T CA -0.209 61.925 62.100 0.057 0.000 0.932 119 T CB 0.420 69.320 68.868 0.054 0.000 1.087 119 T HN 0.486 nan 8.240 nan 0.000 0.512 120 E N 0.577 120.815 120.200 0.063 0.000 2.317 120 E HA 0.655 5.010 4.350 0.008 0.000 0.270 120 E C -1.741 174.878 176.600 0.033 0.000 0.885 120 E CA -0.989 55.420 56.400 0.016 0.000 0.760 120 E CB 3.220 32.956 29.700 0.060 0.000 1.227 120 E HN -0.038 nan 8.360 nan 0.000 0.434 121 V N 2.387 122.281 119.914 -0.034 0.000 2.483 121 V HA 0.166 4.291 4.120 0.008 0.000 0.297 121 V C -0.498 175.655 176.094 0.099 0.000 1.027 121 V CA -0.499 61.838 62.300 0.062 0.000 0.855 121 V CB 1.326 33.142 31.823 -0.012 0.000 0.995 121 V HN 0.742 nan 8.190 nan 0.000 0.424 122 H N 1.598 120.841 119.070 0.287 0.000 2.592 122 H HA 0.327 4.888 4.556 0.008 0.000 0.265 122 H C 0.762 176.303 175.328 0.355 0.000 0.955 122 H CA 0.774 57.005 56.048 0.306 0.000 1.175 122 H CB 0.680 30.558 29.762 0.193 0.000 1.433 122 H HN 0.704 nan 8.280 nan 0.000 0.537 123 S N -0.063 115.950 115.700 0.521 0.000 2.552 123 S HA 0.583 5.058 4.470 0.008 0.000 0.272 123 S C -1.564 173.396 174.600 0.601 0.000 1.150 123 S CA -1.136 57.418 58.200 0.590 0.000 0.849 123 S CB 1.719 65.204 63.200 0.475 0.000 1.113 123 S HN 0.182 nan 8.310 nan 0.000 0.458 124 L N -0.915 120.686 121.223 0.630 0.000 2.540 124 L HA 0.751 5.096 4.340 0.008 0.000 0.256 124 L C -0.997 176.079 176.870 0.344 0.000 1.001 124 L CA -0.837 54.179 54.840 0.294 0.000 0.843 124 L CB 1.780 43.781 42.059 -0.098 0.000 1.436 124 L HN 0.907 nan 8.230 nan 0.000 0.410 125 N N 0.298 119.018 118.700 0.033 0.000 2.448 125 N HA 0.654 5.399 4.740 0.008 0.000 0.279 125 N C -1.721 173.782 175.510 -0.012 0.000 1.025 125 N CA -0.585 52.494 53.050 0.048 0.000 0.898 125 N CB 2.166 40.487 38.487 -0.276 0.000 1.303 125 N HN 0.563 nan 8.380 nan 0.000 0.495 126 V N 5.472 125.450 119.914 0.107 0.000 2.348 126 V HA 0.195 4.320 4.120 0.008 0.000 0.270 126 V C 1.153 177.287 176.094 0.066 0.000 1.037 126 V CA -0.289 62.023 62.300 0.020 0.000 0.872 126 V CB 1.176 33.059 31.823 0.101 0.000 1.002 126 V HN 0.742 nan 8.190 nan 0.000 0.464 127 L N 3.367 124.609 121.223 0.033 0.000 2.202 127 L HA 0.314 4.659 4.340 0.008 0.000 0.205 127 L C 0.630 177.499 176.870 -0.002 0.000 1.083 127 L CA 0.885 55.739 54.840 0.024 0.000 0.790 127 L CB 0.269 42.337 42.059 0.014 0.000 0.942 127 L HN 0.598 nan 8.230 nan 0.000 0.452 128 E N -1.247 118.952 120.200 -0.000 0.000 2.321 128 E HA 0.520 4.875 4.350 0.008 0.000 0.278 128 E C -0.538 175.837 176.600 -0.375 0.000 0.902 128 E CA -0.147 56.111 56.400 -0.238 0.000 0.758 128 E CB 2.232 31.825 29.700 -0.178 0.000 1.213 128 E HN 0.122 nan 8.360 nan 0.000 0.426 129 G N 1.352 109.613 108.800 -0.897 0.000 2.781 129 G HA2 -0.165 3.800 3.960 0.008 0.000 0.683 129 G HA3 -0.165 3.800 3.960 0.008 0.000 0.683 129 G C -0.515 174.341 174.900 -0.073 0.000 1.390 129 G CA -0.512 44.044 45.100 -0.907 0.000 0.850 129 G HN 0.414 nan 8.290 nan 0.000 0.557 130 S N -0.416 115.312 115.700 0.046 0.000 2.593 130 S HA 0.877 5.352 4.470 0.008 0.000 0.297 130 S C -0.806 173.861 174.600 0.111 0.000 1.112 130 S CA -0.231 58.079 58.200 0.183 0.000 1.043 130 S CB 1.234 64.481 63.200 0.079 0.000 1.054 130 S HN 0.638 nan 8.310 nan 0.000 0.516 131 W N 0.141 121.409 121.300 -0.054 0.000 3.032 131 W HA 0.675 5.337 4.660 0.003 0.000 0.341 131 W C -1.312 175.051 176.519 -0.260 0.000 1.202 131 W CA -0.714 56.543 57.345 -0.147 0.000 1.132 131 W CB 0.774 30.161 29.460 -0.121 0.000 1.465 131 W HN 0.284 nan 8.180 nan 0.000 0.576 132 V N 2.836 122.722 119.914 -0.048 0.000 2.487 132 V HA 0.437 4.562 4.120 0.008 0.000 0.298 132 V C -0.681 175.315 176.094 -0.164 0.000 1.028 132 V CA -1.117 61.028 62.300 -0.258 0.000 0.860 132 V CB 1.417 32.919 31.823 -0.535 0.000 0.991 132 V HN 0.484 nan 8.190 nan 0.000 0.427 133 L N 5.530 126.608 121.223 -0.242 0.000 2.289 133 L HA 0.639 4.984 4.340 0.008 0.000 0.285 133 L C -1.422 175.354 176.870 -0.156 0.000 1.049 133 L CA -0.225 54.526 54.840 -0.147 0.000 0.804 133 L CB 1.006 42.878 42.059 -0.312 0.000 1.195 133 L HN 0.589 nan 8.230 nan 0.000 0.428 134 Y N 2.682 123.045 120.300 0.105 0.000 2.429 134 Y HA 0.199 4.753 4.550 0.008 0.000 0.342 134 Y C 0.984 176.963 175.900 0.132 0.000 1.004 134 Y CA -0.531 57.652 58.100 0.138 0.000 1.075 134 Y CB 1.822 40.375 38.460 0.154 0.000 1.214 134 Y HN 0.653 nan 8.280 nan 0.000 0.455 135 E N 2.060 122.452 120.200 0.319 0.000 2.110 135 E HA -0.119 4.236 4.350 0.008 0.000 0.193 135 E C -0.221 176.478 176.600 0.166 0.000 0.988 135 E CA 1.170 57.714 56.400 0.240 0.000 0.804 135 E CB 0.257 30.098 29.700 0.234 0.000 0.745 135 E HN 0.614 nan 8.360 nan 0.000 0.458 136 M N 0.100 119.802 119.600 0.170 0.000 2.662 136 M HA 0.389 4.874 4.480 0.008 0.000 0.310 136 M C -2.413 173.894 176.300 0.012 0.000 1.204 136 M CA -2.526 52.824 55.300 0.082 0.000 0.891 136 M CB 2.126 34.774 32.600 0.080 0.000 1.732 136 M HN -0.222 nan 8.290 nan 0.000 0.467 137 P HA 0.142 nan 4.420 nan 0.000 0.273 137 P C -0.420 176.724 177.300 -0.259 0.000 1.250 137 P CA 0.149 63.155 63.100 -0.157 0.000 0.793 137 P CB 0.523 32.151 31.700 -0.119 0.000 1.011 138 S N -1.225 114.173 115.700 -0.503 0.000 3.635 138 S HA -0.210 4.265 4.470 0.008 0.000 0.328 138 S C -0.319 173.978 174.600 -0.506 0.000 1.135 138 S CA 0.936 58.797 58.200 -0.565 0.000 0.942 138 S CB -2.559 60.505 63.200 -0.226 0.000 0.930 138 S HN 0.501 nan 8.310 nan 0.000 0.512 139 Y N -2.258 117.814 120.300 -0.381 0.000 3.305 139 Y HA -0.253 4.301 4.550 0.008 0.000 0.209 139 Y C 0.542 176.140 175.900 -0.503 0.000 1.354 139 Y CA 0.870 58.377 58.100 -0.989 0.000 1.392 139 Y CB -2.083 35.828 38.460 -0.916 0.000 1.446 139 Y HN 0.534 nan 8.280 nan 0.000 0.553 140 R N -0.262 120.201 120.500 -0.062 0.000 2.919 140 R HA 0.786 5.131 4.340 0.008 0.000 0.260 140 R C 0.929 177.384 176.300 0.258 0.000 1.067 140 R CA -0.574 55.606 56.100 0.134 0.000 1.003 140 R CB 1.872 32.213 30.300 0.069 0.000 1.192 140 R HN 0.533 nan 8.270 nan 0.000 0.488 141 G N 0.856 109.801 108.800 0.243 0.000 2.693 141 G HA2 -0.266 3.699 3.960 0.008 0.000 0.226 141 G HA3 -0.266 3.699 3.960 0.008 0.000 0.226 141 G C -0.862 174.184 174.900 0.244 0.000 1.354 141 G CA -0.715 44.524 45.100 0.231 0.000 0.873 141 G HN 0.524 nan 8.290 nan 0.000 0.562 142 R N 0.455 121.057 120.500 0.170 0.000 2.640 142 R HA 0.232 4.577 4.340 0.008 0.000 0.270 142 R C 0.451 176.625 176.300 -0.210 0.000 1.024 142 R CA 0.519 56.612 56.100 -0.012 0.000 1.085 142 R CB 0.182 30.458 30.300 -0.040 0.000 0.963 142 R HN 0.616 nan 8.270 nan 0.000 0.426 143 Q N 1.906 121.412 119.800 -0.490 0.000 2.306 143 Q HA 0.398 4.743 4.340 0.008 0.000 0.265 143 Q C -1.386 174.025 176.000 -0.982 0.000 1.022 143 Q CA -0.617 54.813 55.803 -0.622 0.000 0.853 143 Q CB 2.021 30.526 28.738 -0.388 0.000 1.327 143 Q HN 0.456 nan 8.270 nan 0.000 0.449 144 Y N 0.673 120.845 120.300 -0.213 0.000 2.386 144 Y HA 0.336 4.890 4.550 0.008 0.000 0.334 144 Y C -0.789 175.024 175.900 -0.146 0.000 1.002 144 Y CA -0.988 57.057 58.100 -0.091 0.000 1.068 144 Y CB 1.340 39.831 38.460 0.051 0.000 1.203 144 Y HN 0.495 nan 8.280 nan 0.000 0.443 145 L N 4.834 126.096 121.223 0.064 0.000 2.331 145 L HA 0.508 4.853 4.340 0.008 0.000 0.278 145 L C -1.185 175.719 176.870 0.057 0.000 1.106 145 L CA -0.100 54.756 54.840 0.026 0.000 0.824 145 L CB 0.303 42.421 42.059 0.099 0.000 1.142 145 L HN 0.576 nan 8.230 nan 0.000 0.443 146 L N 6.373 127.589 121.223 -0.011 0.000 2.319 146 L HA 0.574 4.919 4.340 0.008 0.000 0.281 146 L C 0.043 176.993 176.870 0.133 0.000 1.005 146 L CA -0.553 54.247 54.840 -0.065 0.000 0.828 146 L CB 1.284 43.165 42.059 -0.297 0.000 1.227 146 L HN 0.655 nan 8.230 nan 0.000 0.415 147 R N 2.721 123.371 120.500 0.249 0.000 2.674 147 R HA 0.523 4.868 4.340 0.008 0.000 0.266 147 R C -2.463 173.988 176.300 0.252 0.000 1.016 147 R CA -1.956 54.271 56.100 0.212 0.000 1.062 147 R CB 0.876 31.268 30.300 0.152 0.000 1.142 147 R HN 0.254 nan 8.270 nan 0.000 0.517 148 P HA 0.081 nan 4.420 nan 0.000 0.264 148 P C -0.456 176.921 177.300 0.129 0.000 1.183 148 P CA 0.600 63.778 63.100 0.130 0.000 0.763 148 P CB 0.663 32.385 31.700 0.036 0.000 0.807 149 G N 1.663 110.550 108.800 0.145 0.000 2.368 149 G HA2 0.048 4.013 3.960 0.008 0.000 0.302 149 G HA3 0.048 4.013 3.960 0.008 0.000 0.302 149 G C -1.727 173.213 174.900 0.066 0.000 1.329 149 G CA -0.788 44.332 45.100 0.033 0.000 0.935 149 G HN 0.394 nan 8.290 nan 0.000 0.590 150 E N -0.321 119.852 120.200 -0.044 0.000 2.227 150 E HA 0.481 4.836 4.350 0.008 0.000 0.282 150 E C -1.319 175.201 176.600 -0.134 0.000 1.015 150 E CA -0.329 56.161 56.400 0.151 0.000 0.823 150 E CB 1.592 31.371 29.700 0.133 0.000 1.081 150 E HN 0.384 nan 8.360 nan 0.000 0.396 151 Y N 1.574 122.065 120.300 0.318 0.000 2.749 151 Y HA 0.247 4.801 4.550 0.007 0.000 0.343 151 Y C 0.979 177.030 175.900 0.251 0.000 1.015 151 Y CA -0.525 57.750 58.100 0.291 0.000 1.270 151 Y CB 0.780 39.533 38.460 0.487 0.000 1.097 151 Y HN 0.402 nan 8.280 nan 0.000 0.571 152 R N 1.655 122.171 120.500 0.027 0.000 2.280 152 R HA 0.074 4.419 4.340 0.008 0.000 0.207 152 R C 0.202 176.455 176.300 -0.079 0.000 1.043 152 R CA 0.654 56.635 56.100 -0.199 0.000 1.006 152 R CB 0.244 30.298 30.300 -0.410 0.000 0.885 152 R HN 0.585 nan 8.270 nan 0.000 0.467 153 R N -1.640 118.818 120.500 -0.070 0.000 2.716 153 R HA 0.042 4.387 4.340 0.008 0.000 0.271 153 R C 0.223 176.189 176.300 -0.556 0.000 1.028 153 R CA -0.781 55.194 56.100 -0.209 0.000 0.883 153 R CB 0.132 30.241 30.300 -0.319 0.000 1.250 153 R HN -0.069 nan 8.270 nan 0.000 0.465 154 Y N 0.533 120.394 120.300 -0.732 0.000 2.256 154 Y HA -0.007 4.547 4.550 0.008 0.000 0.288 154 Y C 1.469 176.562 175.900 -1.345 0.000 1.155 154 Y CA 1.078 58.170 58.100 -1.681 0.000 1.203 154 Y CB -0.532 37.277 38.460 -1.085 0.000 0.980 154 Y HN 0.492 nan 8.280 nan 0.000 0.530 155 L N 0.572 121.098 121.223 -1.162 0.000 2.187 155 L HA -0.199 4.146 4.340 0.008 0.000 0.213 155 L C 1.768 178.398 176.870 -0.399 0.000 1.100 155 L CA 1.453 55.884 54.840 -0.682 0.000 0.765 155 L CB -0.580 41.122 42.059 -0.594 0.000 0.904 155 L HN 0.237 nan 8.230 nan 0.000 0.437 156 D N -0.504 119.701 120.400 -0.324 0.000 2.263 156 D HA -0.188 4.457 4.640 0.008 0.000 0.208 156 D C 1.623 178.102 176.300 0.297 0.000 0.971 156 D CA 1.097 55.096 54.000 -0.002 0.000 0.867 156 D CB -0.145 40.700 40.800 0.076 0.000 0.929 156 D HN 0.659 nan 8.370 nan 0.000 0.492 157 W N -0.568 120.828 121.300 0.160 0.000 3.239 157 W HA 0.498 5.163 4.660 0.009 0.000 0.348 157 W C 1.139 177.659 176.519 0.003 0.000 1.183 157 W CA -0.023 57.374 57.345 0.087 0.000 1.819 157 W CB -0.147 29.221 29.460 -0.153 0.000 1.091 157 W HN -0.013 nan 8.180 nan 0.000 0.629 158 G N 0.209 108.991 108.800 -0.030 0.000 2.175 158 G HA2 -0.083 3.882 3.960 0.008 0.000 0.244 158 G HA3 -0.083 3.882 3.960 0.008 0.000 0.244 158 G C 0.549 175.369 174.900 -0.133 0.000 0.982 158 G CA -0.228 44.887 45.100 0.026 0.000 0.641 158 G HN 0.802 nan 8.290 nan 0.000 0.527 159 A N -0.458 122.064 122.820 -0.495 0.000 2.287 159 A HA 0.818 5.143 4.320 0.008 0.000 0.273 159 A C 1.084 178.617 177.584 -0.085 0.000 1.091 159 A CA 0.679 52.428 52.037 -0.480 0.000 0.817 159 A CB 0.752 19.366 19.000 -0.643 0.000 1.069 159 A HN 0.788 nan 8.150 nan 0.000 0.492 160 M N 0.339 119.899 119.600 -0.067 0.000 2.371 160 M HA 0.139 4.624 4.480 0.008 0.000 0.246 160 M C -0.288 175.881 176.300 -0.219 0.000 1.103 160 M CA 0.212 55.517 55.300 0.008 0.000 1.010 160 M CB -0.186 32.409 32.600 -0.009 0.000 1.457 160 M HN 0.934 nan 8.290 nan 0.000 0.486 161 N N -1.773 116.591 118.700 -0.559 0.000 2.825 161 N HA 0.445 5.190 4.740 0.008 0.000 0.253 161 N C -0.637 174.289 175.510 -0.974 0.000 1.426 161 N CA -0.534 51.981 53.050 -0.892 0.000 0.851 161 N CB 0.874 39.121 38.487 -0.399 0.000 1.470 161 N HN -0.105 nan 8.380 nan 0.000 0.517 162 A N -0.637 121.682 122.820 -0.835 0.000 2.370 162 A HA 0.183 4.508 4.320 0.008 0.000 0.238 162 A C -0.008 177.464 177.584 -0.187 0.000 1.289 162 A CA -0.207 51.547 52.037 -0.472 0.000 0.885 162 A CB -0.463 18.089 19.000 -0.746 0.000 0.961 162 A HN 0.436 nan 8.150 nan 0.000 0.499 163 K N 0.380 120.704 120.400 -0.126 0.000 2.322 163 K HA 0.436 4.761 4.320 0.008 0.000 0.283 163 K C -1.147 175.483 176.600 0.050 0.000 1.042 163 K CA 0.056 56.331 56.287 -0.019 0.000 0.958 163 K CB 1.424 33.926 32.500 0.003 0.000 0.984 163 K HN 0.041 nan 8.250 nan 0.000 0.473 164 V N 1.921 121.858 119.914 0.039 0.000 2.524 164 V HA 0.218 4.343 4.120 0.008 0.000 0.297 164 V C 0.670 176.789 176.094 0.042 0.000 1.035 164 V CA -0.592 61.733 62.300 0.041 0.000 0.867 164 V CB 1.643 33.446 31.823 -0.034 0.000 1.004 164 V HN 1.065 nan 8.190 nan 0.000 0.426 165 G N 2.951 111.792 108.800 0.069 0.000 2.784 165 G HA2 0.396 4.361 3.960 0.008 0.000 0.208 165 G HA3 0.396 4.361 3.960 0.008 0.000 0.208 165 G C 0.346 175.250 174.900 0.006 0.000 1.120 165 G CA 0.785 45.905 45.100 0.033 0.000 0.774 165 G HN 0.825 nan 8.290 nan 0.000 0.528 166 S N -1.133 114.608 115.700 0.068 0.000 2.588 166 S HA 0.752 5.227 4.470 0.008 0.000 0.269 166 S C -1.507 173.248 174.600 0.258 0.000 1.157 166 S CA -0.812 57.414 58.200 0.044 0.000 0.824 166 S CB 1.958 64.987 63.200 -0.285 0.000 1.126 166 S HN 0.090 nan 8.310 nan 0.000 0.464 167 L N 0.908 122.328 121.223 0.330 0.000 2.455 167 L HA 0.684 5.029 4.340 0.008 0.000 0.264 167 L C -0.458 176.736 176.870 0.541 0.000 0.968 167 L CA -0.574 54.499 54.840 0.387 0.000 0.827 167 L CB 2.279 44.448 42.059 0.184 0.000 1.317 167 L HN 0.750 nan 8.230 nan 0.000 0.407 168 R N 2.638 123.415 120.500 0.460 0.000 2.561 168 R HA 0.546 4.891 4.340 0.008 0.000 0.297 168 R C -0.899 175.326 176.300 -0.126 0.000 0.969 168 R CA -0.838 55.340 56.100 0.131 0.000 0.879 168 R CB 1.969 32.240 30.300 -0.048 0.000 1.178 168 R HN 0.651 nan 8.270 nan 0.000 0.445 169 R N 1.642 121.800 120.500 -0.570 0.000 2.543 169 R HA 0.184 4.529 4.340 0.008 0.000 0.277 169 R C -0.305 175.526 176.300 -0.782 0.000 1.074 169 R CA -0.348 55.049 56.100 -1.171 0.000 1.076 169 R CB 1.095 30.323 30.300 -1.786 0.000 0.993 169 R HN 0.255 nan 8.270 nan 0.000 0.459 170 V N 5.346 124.900 119.914 -0.599 0.000 2.356 170 V HA 0.188 4.313 4.120 0.008 0.000 0.258 170 V C 0.137 176.139 176.094 -0.153 0.000 1.065 170 V CA 0.372 62.490 62.300 -0.303 0.000 0.935 170 V CB 0.260 31.994 31.823 -0.149 0.000 1.061 170 V HN 0.670 nan 8.190 nan 0.000 0.484 171 M N 3.549 123.037 119.600 -0.188 0.000 2.386 171 M HA 0.435 4.920 4.480 0.008 0.000 0.293 171 M C -0.595 175.613 176.300 -0.154 0.000 1.120 171 M CA -0.589 54.624 55.300 -0.144 0.000 0.909 171 M CB 2.336 34.763 32.600 -0.289 0.000 1.661 171 M HN 0.457 nan 8.290 nan 0.000 0.452 172 D N 0.830 121.171 120.400 -0.098 0.000 2.371 172 D HA 0.165 4.810 4.640 0.008 0.000 0.242 172 D C 0.474 176.660 176.300 -0.189 0.000 1.218 172 D CA 0.207 54.121 54.000 -0.145 0.000 0.945 172 D CB 0.770 41.584 40.800 0.024 0.000 1.137 172 D HN 0.446 nan 8.370 nan 0.000 0.464 173 F N 0.011 119.966 119.950 0.009 0.000 2.269 173 F HA -0.050 4.482 4.527 0.009 0.000 0.301 173 F C 0.640 176.181 175.800 -0.431 0.000 1.082 173 F CA 0.795 58.705 58.000 -0.151 0.000 1.360 173 F CB -0.225 38.737 39.000 -0.064 0.000 1.041 173 F HN 0.231 nan 8.300 nan 0.000 0.512 174 Y N 0.000 120.400 120.300 0.167 0.000 2.660 174 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 174 Y CA 0.000 58.157 58.100 0.095 0.000 1.940 174 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758