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 1m8u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRG FQGRHYECSS DHSNLQPYFS RCNSIRVDSG CWMIYEQPNF DATA SEQUENCE QGPQYFLRRG DYPDYQQWMG LNDSIRSCRL IPHTSXSHRL RIYEREDYRG DATA SEQUENCE QMVEITEDCS SLHERFHFSE IHSFHVLEGW WVLYEMPNYR GRQYLLRPGD DATA SEQUENCE YRRYHEWGAV DARVGSLRRA VDFY 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 3.863 3.960 -0.162 0.000 0.244 1 G C 0.000 175.099 174.900 0.332 0.000 0.946 1 G CA 0.000 45.189 45.100 0.148 0.000 0.502 2 K N 1.004 121.629 120.400 0.374 0.000 2.588 2 K HA 0.676 4.898 4.320 -0.162 0.000 0.250 2 K C -1.823 174.700 176.600 -0.129 0.000 0.972 2 K CA -0.794 55.565 56.287 0.121 0.000 0.821 2 K CB 2.120 34.632 32.500 0.021 0.000 1.249 2 K HN 0.620 nan 8.250 nan 0.000 0.442 3 I N 2.291 122.574 120.570 -0.478 0.000 2.769 3 I HA 0.480 4.552 4.170 -0.162 0.000 0.298 3 I C -1.523 174.152 176.117 -0.737 0.000 1.128 3 I CA -0.396 60.402 61.300 -0.837 0.000 1.031 3 I CB 2.643 39.625 38.000 -1.698 0.000 1.235 3 I HN 0.619 nan 8.210 nan 0.000 0.423 4 T N 6.628 120.778 114.554 -0.672 0.000 2.840 4 T HA 0.527 4.779 4.350 -0.162 0.000 0.287 4 T C -0.910 173.463 174.700 -0.546 0.000 0.991 4 T CA -0.198 61.587 62.100 -0.525 0.000 0.964 4 T CB 0.693 69.354 68.868 -0.345 0.000 0.954 4 T HN 0.223 nan 8.240 nan 0.000 0.438 5 F N 2.311 122.074 119.950 -0.311 0.000 2.404 5 F HA 0.617 5.041 4.527 -0.172 0.000 0.339 5 F C -0.232 175.327 175.800 -0.401 0.000 1.105 5 F CA -0.963 56.843 58.000 -0.323 0.000 1.087 5 F CB 0.871 39.512 39.000 -0.597 0.000 1.143 5 F HN 0.467 nan 8.300 nan 0.000 0.491 6 Y N 0.848 121.180 120.300 0.054 0.000 2.446 6 Y HA 0.281 4.732 4.550 -0.165 0.000 0.345 6 Y C 1.090 176.996 175.900 0.010 0.000 0.984 6 Y CA -0.956 57.194 58.100 0.083 0.000 1.058 6 Y CB 1.527 40.061 38.460 0.124 0.000 1.220 6 Y HN 0.634 nan 8.280 nan 0.000 0.455 7 E N 0.798 121.097 120.200 0.165 0.000 2.208 7 E HA -0.081 4.172 4.350 -0.162 0.000 0.193 7 E C -0.538 176.135 176.600 0.121 0.000 0.988 7 E CA 0.966 57.436 56.400 0.116 0.000 0.828 7 E CB 0.278 30.051 29.700 0.122 0.000 0.763 7 E HN 0.625 nan 8.360 nan 0.000 0.478 8 D N 0.186 120.665 120.400 0.132 0.000 2.340 8 D HA 0.181 4.723 4.640 -0.162 0.000 0.243 8 D C -0.083 176.214 176.300 -0.004 0.000 0.988 8 D CA -0.588 53.451 54.000 0.065 0.000 0.959 8 D CB 1.145 41.978 40.800 0.055 0.000 1.226 8 D HN -0.026 nan 8.370 nan 0.000 0.509 9 R N -0.773 119.685 120.500 -0.070 0.000 2.774 9 R HA 0.478 4.721 4.340 -0.162 0.000 0.269 9 R C 1.062 177.195 176.300 -0.279 0.000 1.068 9 R CA -0.142 55.843 56.100 -0.192 0.000 1.180 9 R CB -0.245 29.943 30.300 -0.187 0.000 1.077 9 R HN 0.544 nan 8.270 nan 0.000 0.513 10 G N 0.011 108.510 108.800 -0.503 0.000 2.198 10 G HA2 -0.295 3.568 3.960 -0.162 0.000 0.260 10 G HA3 -0.295 3.568 3.960 -0.162 0.000 0.260 10 G C -0.095 174.524 174.900 -0.468 0.000 1.025 10 G CA 0.081 44.873 45.100 -0.513 0.000 0.769 10 G HN 0.710 nan 8.290 nan 0.000 0.507 11 F N -2.340 117.402 119.950 -0.346 0.000 3.071 11 F HA -0.179 4.249 4.527 -0.166 0.000 0.295 11 F C 0.787 176.327 175.800 -0.433 0.000 0.919 11 F CA 1.160 58.654 58.000 -0.842 0.000 1.050 11 F CB -2.033 36.440 39.000 -0.877 0.000 1.040 11 F HN 0.471 nan 8.300 nan 0.000 0.692 12 Q N 0.239 120.025 119.800 -0.023 0.000 2.297 12 Q HA 0.792 5.034 4.340 -0.162 0.000 0.269 12 Q C 0.916 177.062 176.000 0.243 0.000 1.051 12 Q CA -0.018 55.858 55.803 0.121 0.000 0.869 12 Q CB 1.971 30.738 28.738 0.048 0.000 1.346 12 Q HN 0.613 nan 8.270 nan 0.000 0.457 13 G N 1.111 110.041 108.800 0.216 0.000 2.693 13 G HA2 -0.279 3.583 3.960 -0.162 0.000 0.226 13 G HA3 -0.279 3.583 3.960 -0.162 0.000 0.226 13 G C -0.434 174.606 174.900 0.232 0.000 1.354 13 G CA -0.099 45.117 45.100 0.193 0.000 0.873 13 G HN 0.674 nan 8.290 nan 0.000 0.562 14 R N 0.657 121.243 120.500 0.142 0.000 2.585 14 R HA 0.384 4.627 4.340 -0.162 0.000 0.275 14 R C 0.549 176.904 176.300 0.092 0.000 1.018 14 R CA 0.957 57.099 56.100 0.070 0.000 1.072 14 R CB -0.157 30.185 30.300 0.071 0.000 0.953 14 R HN 1.134 nan 8.270 nan 0.000 0.419 15 H N 1.465 120.539 119.070 0.007 0.000 2.895 15 H HA 0.378 4.836 4.556 -0.163 0.000 0.373 15 H C -2.029 173.302 175.328 0.005 0.000 1.174 15 H CA -1.010 54.921 56.048 -0.194 0.000 1.144 15 H CB 1.068 30.413 29.762 -0.694 0.000 1.793 15 H HN 0.566 nan 8.280 nan 0.000 0.551 16 Y N 1.031 121.379 120.300 0.079 0.000 2.329 16 Y HA 0.309 4.760 4.550 -0.166 0.000 0.328 16 Y C -0.736 175.218 175.900 0.090 0.000 0.992 16 Y CA -1.017 57.163 58.100 0.133 0.000 1.151 16 Y CB 1.741 40.350 38.460 0.249 0.000 1.150 16 Y HN 0.978 nan 8.280 nan 0.000 0.450 17 E N 5.525 125.446 120.200 -0.464 0.000 2.259 17 E HA 0.466 4.719 4.350 -0.162 0.000 0.281 17 E C -1.419 174.686 176.600 -0.825 0.000 1.027 17 E CA -0.365 55.736 56.400 -0.497 0.000 0.838 17 E CB 0.827 30.367 29.700 -0.266 0.000 1.066 17 E HN 0.746 nan 8.360 nan 0.000 0.401 18 C N 3.180 122.152 119.300 -0.546 0.000 2.547 18 C HA 0.512 4.874 4.460 -0.162 0.000 0.313 18 C C 0.597 175.544 174.990 -0.072 0.000 1.191 18 C CA -0.125 58.673 59.018 -0.368 0.000 1.474 18 C CB 0.997 28.611 27.740 -0.210 0.000 2.081 18 C HN 0.839 nan 8.230 nan 0.000 0.476 19 S N 1.924 117.714 115.700 0.150 0.000 2.900 19 S HA 0.414 4.787 4.470 -0.162 0.000 0.253 19 S C -0.088 174.729 174.600 0.362 0.000 1.029 19 S CA 0.313 58.681 58.200 0.280 0.000 1.096 19 S CB -0.281 62.995 63.200 0.128 0.000 1.067 19 S HN 1.493 nan 8.310 nan 0.000 0.610 20 S N 0.005 115.991 115.700 0.476 0.000 2.643 20 S HA 0.579 4.952 4.470 -0.162 0.000 0.270 20 S C -1.977 172.900 174.600 0.462 0.000 1.166 20 S CA -0.854 57.536 58.200 0.318 0.000 0.815 20 S CB 0.385 63.678 63.200 0.155 0.000 1.139 20 S HN 0.006 nan 8.310 nan 0.000 0.472 21 D N 1.277 121.832 120.400 0.257 0.000 2.443 21 D HA 0.424 4.966 4.640 -0.162 0.000 0.239 21 D C -0.634 175.836 176.300 0.283 0.000 1.136 21 D CA 1.079 55.283 54.000 0.340 0.000 0.879 21 D CB 0.004 40.929 40.800 0.207 0.000 1.195 21 D HN 0.579 nan 8.370 nan 0.000 0.443 22 H N -0.804 118.502 119.070 0.393 0.000 2.924 22 H HA 0.221 4.678 4.556 -0.166 0.000 0.333 22 H C 0.591 176.009 175.328 0.150 0.000 0.979 22 H CA -0.482 55.719 56.048 0.254 0.000 1.326 22 H CB 1.499 31.392 29.762 0.218 0.000 1.600 22 H HN 0.208 nan 8.280 nan 0.000 0.520 23 S N 1.864 117.585 115.700 0.035 0.000 2.489 23 S HA -0.039 4.334 4.470 -0.162 0.000 0.228 23 S C 0.704 175.167 174.600 -0.227 0.000 0.995 23 S CA 0.285 58.279 58.200 -0.344 0.000 0.934 23 S CB 0.004 63.016 63.200 -0.314 0.000 0.771 23 S HN 0.540 nan 8.310 nan 0.000 0.522 24 N N 0.033 118.703 118.700 -0.049 0.000 2.571 24 N HA 0.359 5.002 4.740 -0.162 0.000 0.286 24 N C -0.364 175.119 175.510 -0.044 0.000 1.138 24 N CA -0.405 52.597 53.050 -0.080 0.000 0.859 24 N CB 1.054 39.479 38.487 -0.104 0.000 1.414 24 N HN 0.115 nan 8.380 nan 0.000 0.529 25 L N 2.280 123.403 121.223 -0.167 0.000 2.592 25 L HA 0.182 4.424 4.340 -0.162 0.000 0.227 25 L C 1.854 178.336 176.870 -0.647 0.000 1.127 25 L CA 0.215 54.840 54.840 -0.359 0.000 0.884 25 L CB 0.026 41.711 42.059 -0.623 0.000 1.065 25 L HN 0.585 nan 8.230 nan 0.000 0.457 26 Q N 0.572 120.095 119.800 -0.461 0.000 2.152 26 Q HA -0.211 4.032 4.340 -0.162 0.000 0.206 26 Q C -0.568 175.140 176.000 -0.486 0.000 0.985 26 Q CA 1.633 57.180 55.803 -0.427 0.000 0.863 26 Q CB -0.903 27.678 28.738 -0.262 0.000 0.904 26 Q HN 0.449 nan 8.270 nan 0.000 0.422 27 P HA -0.109 nan 4.420 nan 0.000 0.233 27 P C 0.022 176.801 177.300 -0.867 0.000 1.167 27 P CA 1.068 63.731 63.100 -0.728 0.000 0.770 27 P CB 0.065 31.246 31.700 -0.864 0.000 0.837 28 Y N -1.233 118.729 120.300 -0.563 0.000 2.507 28 Y HA 0.292 4.744 4.550 -0.163 0.000 0.263 28 Y C 0.828 176.576 175.900 -0.252 0.000 1.093 28 Y CA -0.281 57.467 58.100 -0.588 0.000 1.285 28 Y CB 0.041 37.789 38.460 -1.188 0.000 1.115 28 Y HN -0.144 nan 8.280 nan 0.000 0.533 29 F N -3.281 116.603 119.950 -0.110 0.000 2.708 29 F HA 0.443 4.870 4.527 -0.168 0.000 0.309 29 F C 0.298 176.062 175.800 -0.059 0.000 1.120 29 F CA -1.394 56.574 58.000 -0.053 0.000 0.978 29 F CB 0.487 39.486 39.000 -0.003 0.000 1.283 29 F HN -0.254 nan 8.300 nan 0.000 0.439 30 S N 0.156 115.986 115.700 0.217 0.000 2.517 30 S HA 0.354 4.726 4.470 -0.162 0.000 0.214 30 S C 0.202 174.926 174.600 0.207 0.000 0.991 30 S CA 0.198 58.474 58.200 0.127 0.000 0.906 30 S CB -0.157 63.079 63.200 0.060 0.000 0.789 30 S HN 0.932 nan 8.310 nan 0.000 0.513 31 R N -1.012 119.671 120.500 0.305 0.000 2.680 31 R HA 0.733 4.976 4.340 -0.162 0.000 0.269 31 R C -2.013 174.387 176.300 0.166 0.000 1.026 31 R CA -0.867 55.369 56.100 0.227 0.000 0.889 31 R CB 1.017 31.403 30.300 0.144 0.000 1.241 31 R HN 0.118 nan 8.270 nan 0.000 0.463 32 C N 2.613 121.997 119.300 0.141 0.000 2.407 32 C HA 0.506 4.869 4.460 -0.162 0.000 0.328 32 C C -0.365 174.791 174.990 0.277 0.000 1.137 32 C CA -0.536 58.527 59.018 0.075 0.000 1.390 32 C CB 0.485 28.230 27.740 0.008 0.000 1.989 32 C HN 0.979 nan 8.230 nan 0.000 0.432 33 N N 2.145 120.979 118.700 0.223 0.000 2.184 33 N HA 0.129 4.772 4.740 -0.162 0.000 0.206 33 N C -0.246 175.331 175.510 0.111 0.000 1.151 33 N CA 0.371 53.533 53.050 0.187 0.000 0.878 33 N CB 0.854 39.397 38.487 0.094 0.000 1.014 33 N HN 0.879 nan 8.380 nan 0.000 0.512 34 S N -0.292 115.546 115.700 0.231 0.000 2.558 34 S HA 0.609 4.981 4.470 -0.162 0.000 0.277 34 S C -1.155 173.667 174.600 0.371 0.000 1.143 34 S CA -0.820 57.463 58.200 0.139 0.000 0.865 34 S CB 1.638 64.594 63.200 -0.407 0.000 1.102 34 S HN 0.008 nan 8.310 nan 0.000 0.454 35 I N 1.057 121.893 120.570 0.444 0.000 2.656 35 I HA 0.559 4.632 4.170 -0.162 0.000 0.292 35 I C -0.548 175.840 176.117 0.451 0.000 1.144 35 I CA -0.636 60.849 61.300 0.308 0.000 1.038 35 I CB 2.576 40.511 38.000 -0.109 0.000 1.244 35 I HN 0.759 nan 8.210 nan 0.000 0.420 36 R N 4.990 125.642 120.500 0.253 0.000 2.439 36 R HA 0.688 4.930 4.340 -0.162 0.000 0.310 36 R C -1.811 174.439 176.300 -0.083 0.000 0.955 36 R CA -0.491 55.676 56.100 0.112 0.000 0.853 36 R CB 1.837 32.087 30.300 -0.084 0.000 1.171 36 R HN 0.446 nan 8.270 nan 0.000 0.449 37 V N 5.061 124.952 119.914 -0.038 0.000 2.370 37 V HA 0.136 4.158 4.120 -0.162 0.000 0.279 37 V C 0.149 176.214 176.094 -0.049 0.000 1.029 37 V CA -0.345 61.884 62.300 -0.118 0.000 0.870 37 V CB 1.484 33.278 31.823 -0.048 0.000 0.984 37 V HN 0.864 nan 8.190 nan 0.000 0.451 38 D N 2.246 122.610 120.400 -0.061 0.000 2.240 38 D HA 0.079 4.622 4.640 -0.162 0.000 0.206 38 D C 0.797 177.117 176.300 0.033 0.000 0.963 38 D CA 1.009 54.997 54.000 -0.020 0.000 0.863 38 D CB 0.785 41.561 40.800 -0.041 0.000 0.973 38 D HN 0.700 nan 8.370 nan 0.000 0.501 39 S N -1.562 114.182 115.700 0.074 0.000 2.552 39 S HA 0.571 4.944 4.470 -0.162 0.000 0.272 39 S C -0.023 174.667 174.600 0.151 0.000 1.150 39 S CA -0.249 57.997 58.200 0.076 0.000 0.849 39 S CB 2.187 65.421 63.200 0.057 0.000 1.113 39 S HN 0.368 nan 8.310 nan 0.000 0.458 40 G N -0.135 108.658 108.800 -0.013 0.000 2.730 40 G HA2 0.001 3.863 3.960 -0.162 0.000 0.686 40 G HA3 0.001 3.863 3.960 -0.162 0.000 0.686 40 G C -0.358 174.459 174.900 -0.139 0.000 1.343 40 G CA -0.534 44.483 45.100 -0.138 0.000 0.826 40 G HN 1.570 nan 8.290 nan 0.000 0.582 41 C N 0.296 119.408 119.300 -0.313 0.000 2.329 41 C HA 0.842 5.204 4.460 -0.162 0.000 0.329 41 C C -0.077 174.683 174.990 -0.384 0.000 1.275 41 C CA -0.324 58.551 59.018 -0.238 0.000 1.726 41 C CB 0.162 27.869 27.740 -0.055 0.000 2.291 41 C HN 0.598 nan 8.230 nan 0.000 0.514 42 W N 2.355 123.472 121.300 -0.306 0.000 2.864 42 W HA 0.714 5.265 4.660 -0.182 0.000 0.343 42 W C -0.230 176.189 176.519 -0.165 0.000 1.109 42 W CA -0.855 56.372 57.345 -0.197 0.000 1.192 42 W CB 1.122 30.461 29.460 -0.202 0.000 1.426 42 W HN 0.278 nan 8.180 nan 0.000 0.529 43 M N 4.092 123.803 119.600 0.185 0.000 2.190 43 M HA 0.514 4.897 4.480 -0.162 0.000 0.312 43 M C -0.859 175.433 176.300 -0.013 0.000 0.990 43 M CA -0.779 54.539 55.300 0.030 0.000 0.927 43 M CB 0.948 33.567 32.600 0.032 0.000 1.571 43 M HN 0.342 nan 8.290 nan 0.000 0.427 44 I N 1.069 121.547 120.570 -0.153 0.000 2.607 44 I HA 0.697 4.769 4.170 -0.162 0.000 0.305 44 I C -1.586 174.419 176.117 -0.188 0.000 0.995 44 I CA -0.798 60.498 61.300 -0.006 0.000 1.148 44 I CB 1.648 39.633 38.000 -0.026 0.000 1.323 44 I HN 0.579 nan 8.210 nan 0.000 0.461 45 Y N 1.563 122.003 120.300 0.234 0.000 2.570 45 Y HA 0.316 4.795 4.550 -0.119 0.000 0.345 45 Y C 0.967 176.985 175.900 0.197 0.000 1.014 45 Y CA -0.851 57.373 58.100 0.208 0.000 1.063 45 Y CB 1.690 40.275 38.460 0.207 0.000 1.272 45 Y HN 0.697 nan 8.280 nan 0.000 0.477 46 E N 0.230 120.640 120.200 0.350 0.000 2.152 46 E HA -0.054 4.199 4.350 -0.162 0.000 0.192 46 E C -0.147 176.558 176.600 0.175 0.000 0.983 46 E CA 0.791 57.346 56.400 0.258 0.000 0.818 46 E CB 0.388 30.233 29.700 0.241 0.000 0.758 46 E HN 0.523 nan 8.360 nan 0.000 0.467 47 Q N 0.141 120.040 119.800 0.164 0.000 2.306 47 Q HA 0.414 4.656 4.340 -0.162 0.000 0.269 47 Q C -2.412 173.592 176.000 0.006 0.000 1.053 47 Q CA -2.417 53.428 55.803 0.071 0.000 0.879 47 Q CB 1.061 29.832 28.738 0.056 0.000 1.344 47 Q HN 0.017 nan 8.270 nan 0.000 0.464 48 P HA 0.118 nan 4.420 nan 0.000 0.273 48 P C -0.729 176.401 177.300 -0.282 0.000 1.250 48 P CA -0.005 62.993 63.100 -0.170 0.000 0.793 48 P CB 0.269 31.884 31.700 -0.143 0.000 1.011 49 N N -0.891 117.496 118.700 -0.522 0.000 2.714 49 N HA -0.226 4.417 4.740 -0.162 0.000 0.250 49 N C -0.840 174.255 175.510 -0.691 0.000 1.117 49 N CA 0.168 52.804 53.050 -0.690 0.000 0.719 49 N CB -1.706 36.610 38.487 -0.285 0.000 1.081 49 N HN 0.364 nan 8.380 nan 0.000 0.557 50 F N -2.483 117.269 119.950 -0.331 0.000 3.080 50 F HA -0.279 4.153 4.527 -0.158 0.000 0.292 50 F C 0.508 175.939 175.800 -0.616 0.000 0.891 50 F CA 0.704 58.135 58.000 -0.950 0.000 1.086 50 F CB -1.975 36.488 39.000 -0.895 0.000 1.095 50 F HN 0.196 nan 8.300 nan 0.000 0.633 51 Q N 0.347 120.071 119.800 -0.126 0.000 2.241 51 Q HA 0.793 5.036 4.340 -0.162 0.000 0.262 51 Q C 0.986 177.090 176.000 0.174 0.000 1.014 51 Q CA 0.064 55.896 55.803 0.049 0.000 0.885 51 Q CB 1.779 30.530 28.738 0.022 0.000 1.311 51 Q HN 0.632 nan 8.270 nan 0.000 0.461 52 G N 1.062 109.970 108.800 0.179 0.000 2.693 52 G HA2 -0.186 3.677 3.960 -0.162 0.000 0.226 52 G HA3 -0.186 3.677 3.960 -0.162 0.000 0.226 52 G C -2.539 172.480 174.900 0.198 0.000 1.354 52 G CA -1.087 44.121 45.100 0.180 0.000 0.873 52 G HN 0.477 nan 8.290 nan 0.000 0.562 53 P HA 0.241 nan 4.420 nan 0.000 0.264 53 P C -0.103 177.050 177.300 -0.245 0.000 1.183 53 P CA 0.622 63.686 63.100 -0.061 0.000 0.763 53 P CB 0.386 32.096 31.700 0.017 0.000 0.807 54 Q N 2.019 121.501 119.800 -0.530 0.000 2.348 54 Q HA 0.630 4.873 4.340 -0.162 0.000 0.271 54 Q C -1.364 174.056 176.000 -0.966 0.000 1.067 54 Q CA -0.887 54.509 55.803 -0.678 0.000 0.839 54 Q CB 1.701 30.185 28.738 -0.424 0.000 1.354 54 Q HN 0.341 nan 8.270 nan 0.000 0.447 55 Y N 0.520 120.703 120.300 -0.195 0.000 2.470 55 Y HA 0.440 4.902 4.550 -0.146 0.000 0.341 55 Y C -1.219 174.659 175.900 -0.038 0.000 1.021 55 Y CA -1.151 56.923 58.100 -0.044 0.000 1.025 55 Y CB 1.755 40.230 38.460 0.024 0.000 1.266 55 Y HN 0.711 nan 8.280 nan 0.000 0.448 56 F N 4.823 124.821 119.950 0.079 0.000 2.404 56 F HA 0.686 5.107 4.527 -0.177 0.000 0.345 56 F C -1.485 174.357 175.800 0.069 0.000 1.110 56 F CA -0.767 57.266 58.000 0.055 0.000 1.130 56 F CB 0.502 39.555 39.000 0.089 0.000 1.129 56 F HN 0.254 nan 8.300 nan 0.000 0.500 57 L N 6.659 127.431 121.223 -0.752 0.000 2.381 57 L HA 0.579 4.821 4.340 -0.162 0.000 0.268 57 L C -0.281 176.172 176.870 -0.694 0.000 0.997 57 L CA -0.748 53.709 54.840 -0.640 0.000 0.818 57 L CB 2.108 43.794 42.059 -0.622 0.000 1.310 57 L HN 0.725 nan 8.230 nan 0.000 0.416 58 R N 0.771 121.135 120.500 -0.227 0.000 2.939 58 R HA 0.582 4.824 4.340 -0.162 0.000 0.254 58 R C -0.373 175.971 176.300 0.074 0.000 1.123 58 R CA -1.107 54.917 56.100 -0.126 0.000 1.020 58 R CB 1.868 32.153 30.300 -0.025 0.000 1.206 58 R HN 0.479 nan 8.270 nan 0.000 0.491 59 R N 0.393 120.903 120.500 0.018 0.000 2.585 59 R HA 0.245 4.488 4.340 -0.162 0.000 0.275 59 R C 0.331 176.674 176.300 0.072 0.000 1.018 59 R CA 1.089 57.224 56.100 0.058 0.000 1.072 59 R CB 0.199 30.543 30.300 0.073 0.000 0.953 59 R HN 0.886 nan 8.270 nan 0.000 0.419 60 G N 1.897 110.726 108.800 0.048 0.000 2.331 60 G HA2 -0.128 3.735 3.960 -0.162 0.000 0.402 60 G HA3 -0.128 3.735 3.960 -0.162 0.000 0.402 60 G C -1.699 173.182 174.900 -0.031 0.000 1.275 60 G CA -0.976 44.108 45.100 -0.027 0.000 1.003 60 G HN 0.498 nan 8.290 nan 0.000 0.500 61 D N -0.028 120.307 120.400 -0.109 0.000 2.256 61 D HA 0.588 5.130 4.640 -0.162 0.000 0.250 61 D C -0.728 175.490 176.300 -0.136 0.000 1.093 61 D CA 0.546 54.574 54.000 0.047 0.000 0.882 61 D CB 0.838 41.704 40.800 0.111 0.000 1.185 61 D HN 0.353 nan 8.370 nan 0.000 0.437 62 Y N 1.741 122.227 120.300 0.310 0.000 2.705 62 Y HA 0.247 4.703 4.550 -0.156 0.000 0.355 62 Y C -1.739 174.163 175.900 0.003 0.000 1.039 62 Y CA -1.708 56.513 58.100 0.202 0.000 1.233 62 Y CB 1.863 40.554 38.460 0.385 0.000 1.103 62 Y HN 0.312 nan 8.280 nan 0.000 0.624 63 P HA -0.060 nan 4.420 nan 0.000 0.225 63 P C -0.496 176.575 177.300 -0.381 0.000 1.148 63 P CA 1.481 64.301 63.100 -0.467 0.000 0.779 63 P CB 0.478 32.005 31.700 -0.288 0.000 0.780 64 D N -4.346 115.879 120.400 -0.292 0.000 2.596 64 D HA 0.152 4.694 4.640 -0.162 0.000 0.262 64 D C 0.322 176.215 176.300 -0.678 0.000 1.210 64 D CA -0.604 53.143 54.000 -0.421 0.000 0.873 64 D CB 0.408 40.926 40.800 -0.469 0.000 1.408 64 D HN -0.082 nan 8.370 nan 0.000 0.441 65 Y N -0.104 119.669 120.300 -0.879 0.000 2.439 65 Y HA 0.033 4.483 4.550 -0.167 0.000 0.292 65 Y C 1.555 176.644 175.900 -1.352 0.000 1.130 65 Y CA 0.966 57.985 58.100 -1.801 0.000 1.254 65 Y CB -0.561 37.284 38.460 -1.026 0.000 1.000 65 Y HN 0.243 nan 8.280 nan 0.000 0.554 66 Q N 0.245 119.538 119.800 -0.845 0.000 2.364 66 Q HA -0.142 4.101 4.340 -0.162 0.000 0.207 66 Q C 2.090 177.921 176.000 -0.281 0.000 0.970 66 Q CA 1.148 56.675 55.803 -0.460 0.000 0.888 66 Q CB -0.186 28.295 28.738 -0.427 0.000 0.951 66 Q HN 0.422 nan 8.270 nan 0.000 0.469 67 Q N -0.869 118.765 119.800 -0.277 0.000 2.167 67 Q HA -0.132 4.111 4.340 -0.162 0.000 0.202 67 Q C 1.036 177.227 176.000 0.319 0.000 0.970 67 Q CA 1.101 56.924 55.803 0.032 0.000 0.855 67 Q CB -0.058 28.754 28.738 0.124 0.000 0.911 67 Q HN 0.721 nan 8.270 nan 0.000 0.438 68 W N -1.616 119.822 121.300 0.230 0.000 3.239 68 W HA 0.449 5.010 4.660 -0.166 0.000 0.368 68 W C 0.031 176.612 176.519 0.104 0.000 1.154 68 W CA -0.464 56.973 57.345 0.153 0.000 1.860 68 W CB -0.470 28.919 29.460 -0.119 0.000 1.094 68 W HN -0.035 nan 8.180 nan 0.000 0.643 69 M N 1.055 120.702 119.600 0.078 0.000 2.653 69 M HA -0.163 4.219 4.480 -0.162 0.000 0.203 69 M C 0.888 177.205 176.300 0.028 0.000 0.502 69 M CA 1.166 56.531 55.300 0.109 0.000 0.601 69 M CB -1.883 30.887 32.600 0.284 0.000 2.228 69 M HN 0.367 nan 8.290 nan 0.000 0.711 70 G N 0.039 108.626 108.800 -0.356 0.000 2.599 70 G HA2 0.495 4.357 3.960 -0.162 0.000 0.264 70 G HA3 0.495 4.357 3.960 -0.162 0.000 0.264 70 G C 0.641 175.463 174.900 -0.129 0.000 1.200 70 G CA -0.650 44.123 45.100 -0.545 0.000 0.896 70 G HN 0.376 nan 8.290 nan 0.000 0.536 71 L N 0.126 121.280 121.223 -0.114 0.000 2.463 71 L HA 0.260 4.503 4.340 -0.162 0.000 0.219 71 L C 1.252 177.867 176.870 -0.425 0.000 1.088 71 L CA 0.394 55.190 54.840 -0.074 0.000 0.849 71 L CB -0.324 41.784 42.059 0.082 0.000 1.012 71 L HN 0.793 nan 8.230 nan 0.000 0.468 72 N N -1.652 116.589 118.700 -0.764 0.000 3.378 72 N HA 0.035 4.678 4.740 -0.162 0.000 0.294 72 N C -1.222 173.809 175.510 -0.798 0.000 1.544 72 N CA -0.337 52.126 53.050 -0.979 0.000 0.872 72 N CB 0.755 39.049 38.487 -0.321 0.000 1.670 72 N HN -0.160 nan 8.380 nan 0.000 0.551 73 D N -0.576 119.625 120.400 -0.332 0.000 2.460 73 D HA 0.150 4.692 4.640 -0.162 0.000 0.229 73 D C -0.748 175.621 176.300 0.115 0.000 1.170 73 D CA -0.157 53.853 54.000 0.016 0.000 0.827 73 D CB -0.203 40.673 40.800 0.126 0.000 0.973 73 D HN 0.314 nan 8.370 nan 0.000 0.496 74 S N 0.920 116.671 115.700 0.086 0.000 2.434 74 S HA 0.373 4.746 4.470 -0.162 0.000 0.318 74 S C -0.364 174.348 174.600 0.186 0.000 1.062 74 S CA -0.725 57.554 58.200 0.133 0.000 1.116 74 S CB 0.527 63.778 63.200 0.086 0.000 0.977 74 S HN 0.196 nan 8.310 nan 0.000 0.480 75 I N 3.698 124.409 120.570 0.235 0.000 2.410 75 I HA 0.389 4.462 4.170 -0.162 0.000 0.286 75 I C 0.808 177.023 176.117 0.162 0.000 1.009 75 I CA -0.274 61.162 61.300 0.226 0.000 1.111 75 I CB 1.569 39.696 38.000 0.210 0.000 1.262 75 I HN 0.598 nan 8.210 nan 0.000 0.443 76 R N 3.001 123.561 120.500 0.101 0.000 2.437 76 R HA 0.233 4.475 4.340 -0.162 0.000 0.257 76 R C -0.071 176.217 176.300 -0.021 0.000 0.927 76 R CA 0.002 56.090 56.100 -0.020 0.000 1.078 76 R CB 0.700 30.985 30.300 -0.025 0.000 1.161 76 R HN 0.716 nan 8.270 nan 0.000 0.529 77 S N -0.349 115.418 115.700 0.110 0.000 2.552 77 S HA 0.531 4.903 4.470 -0.162 0.000 0.272 77 S C -0.703 174.179 174.600 0.470 0.000 1.150 77 S CA -1.094 57.215 58.200 0.181 0.000 0.849 77 S CB 1.666 64.831 63.200 -0.058 0.000 1.113 77 S HN 0.263 nan 8.310 nan 0.000 0.458 78 C N 0.537 120.200 119.300 0.606 0.000 2.888 78 C HA 0.920 5.282 4.460 -0.162 0.000 0.308 78 C C -0.743 174.711 174.990 0.773 0.000 1.213 78 C CA -0.692 58.756 59.018 0.717 0.000 1.461 78 C CB 1.395 29.532 27.740 0.662 0.000 1.934 78 C HN 1.264 nan 8.230 nan 0.000 0.474 79 R N 2.019 122.886 120.500 0.612 0.000 2.513 79 R HA 0.659 4.901 4.340 -0.162 0.000 0.301 79 R C -1.685 174.601 176.300 -0.023 0.000 0.968 79 R CA -0.669 55.559 56.100 0.214 0.000 0.872 79 R CB 1.617 31.915 30.300 -0.003 0.000 1.177 79 R HN 0.919 nan 8.270 nan 0.000 0.444 80 L N 6.876 127.850 121.223 -0.415 0.000 2.295 80 L HA 0.347 4.590 4.340 -0.162 0.000 0.288 80 L C -0.468 175.989 176.870 -0.688 0.000 1.079 80 L CA -0.035 54.182 54.840 -1.039 0.000 0.830 80 L CB 0.414 41.774 42.059 -1.165 0.000 1.200 80 L HN 0.592 nan 8.230 nan 0.000 0.438 81 I N 7.700 127.895 120.570 -0.625 0.000 2.668 81 I HA 0.067 4.140 4.170 -0.162 0.000 0.285 81 I C -1.621 174.068 176.117 -0.713 0.000 1.168 81 I CA -1.328 59.564 61.300 -0.680 0.000 1.424 81 I CB 0.012 37.783 38.000 -0.382 0.000 1.377 81 I HN 0.536 nan 8.210 nan 0.000 0.560 82 P HA -0.024 nan 4.420 nan 0.000 0.268 82 P C -0.806 176.269 177.300 -0.375 0.000 1.208 82 P CA 0.084 62.822 63.100 -0.604 0.000 0.777 82 P CB 0.359 31.708 31.700 -0.585 0.000 0.875 83 H N 0.727 119.654 119.070 -0.238 0.000 2.502 83 H HA 0.558 5.016 4.556 -0.164 0.000 0.327 83 H C -0.324 174.974 175.328 -0.050 0.000 1.099 83 H CA -0.111 55.860 56.048 -0.129 0.000 1.323 83 H CB 0.578 30.280 29.762 -0.100 0.000 1.450 83 H HN 0.371 nan 8.280 nan 0.000 0.502 84 T N 1.463 115.593 114.554 -0.705 0.000 2.916 84 T HA 0.497 4.750 4.350 -0.162 0.000 0.292 84 T C -0.006 174.338 174.700 -0.593 0.000 1.055 84 T CA -0.598 61.228 62.100 -0.456 0.000 1.009 84 T CB 1.140 69.847 68.868 -0.268 0.000 1.118 84 T HN 0.721 nan 8.240 nan 0.000 0.497 88 H N 0.004 119.064 119.070 -0.017 0.000 2.759 88 H HA 0.861 5.313 4.556 -0.173 0.000 0.354 88 H C -0.313 175.186 175.328 0.285 0.000 1.074 88 H CA -0.358 55.725 56.048 0.058 0.000 1.226 88 H CB 1.784 31.336 29.762 -0.351 0.000 1.648 88 H HN 0.770 nan 8.280 nan 0.000 0.529 89 R N 3.346 124.167 120.500 0.535 0.000 2.536 89 R HA 0.572 4.815 4.340 -0.162 0.000 0.269 89 R C -2.163 174.237 176.300 0.165 0.000 1.113 89 R CA -0.739 55.561 56.100 0.333 0.000 0.948 89 R CB 1.804 32.181 30.300 0.128 0.000 1.237 89 R HN 0.666 nan 8.270 nan 0.000 0.441 90 L N 3.047 124.236 121.223 -0.058 0.000 2.506 90 L HA 0.626 4.868 4.340 -0.162 0.000 0.257 90 L C -1.528 175.188 176.870 -0.258 0.000 0.964 90 L CA -0.813 53.848 54.840 -0.299 0.000 0.836 90 L CB 2.336 43.879 42.059 -0.859 0.000 1.384 90 L HN 0.686 nan 8.230 nan 0.000 0.410 91 R N 4.177 124.545 120.500 -0.219 0.000 2.393 91 R HA 0.664 4.907 4.340 -0.162 0.000 0.310 91 R C -1.134 175.021 176.300 -0.242 0.000 0.968 91 R CA -0.587 55.332 56.100 -0.301 0.000 0.867 91 R CB 1.971 32.053 30.300 -0.363 0.000 1.124 91 R HN 0.515 nan 8.270 nan 0.000 0.450 92 I N 3.296 123.646 120.570 -0.366 0.000 2.404 92 I HA 0.333 4.405 4.170 -0.162 0.000 0.293 92 I C -0.846 175.032 176.117 -0.399 0.000 0.992 92 I CA -0.778 60.388 61.300 -0.224 0.000 1.149 92 I CB 1.063 38.962 38.000 -0.168 0.000 1.315 92 I HN 0.434 nan 8.210 nan 0.000 0.446 93 Y N 3.307 123.516 120.300 -0.152 0.000 2.468 93 Y HA 0.201 4.651 4.550 -0.166 0.000 0.342 93 Y C 1.128 176.960 175.900 -0.115 0.000 1.021 93 Y CA -0.648 57.356 58.100 -0.160 0.000 1.079 93 Y CB 1.726 40.149 38.460 -0.062 0.000 1.226 93 Y HN 0.578 nan 8.280 nan 0.000 0.460 94 E N 1.703 121.816 120.200 -0.146 0.000 2.152 94 E HA -0.025 4.227 4.350 -0.162 0.000 0.192 94 E C -0.022 176.703 176.600 0.208 0.000 0.983 94 E CA 0.876 57.267 56.400 -0.015 0.000 0.818 94 E CB 0.394 29.904 29.700 -0.316 0.000 0.758 94 E HN 0.584 nan 8.360 nan 0.000 0.467 95 R N 0.136 120.720 120.500 0.141 0.000 2.912 95 R HA 0.326 4.568 4.340 -0.162 0.000 0.262 95 R C -0.513 175.852 176.300 0.107 0.000 1.057 95 R CA -0.797 55.372 56.100 0.116 0.000 0.981 95 R CB 1.294 31.605 30.300 0.019 0.000 1.201 95 R HN 0.038 nan 8.270 nan 0.000 0.484 96 E N 1.040 121.269 120.200 0.048 0.000 2.409 96 E HA -0.033 4.220 4.350 -0.162 0.000 0.257 96 E C -0.576 175.967 176.600 -0.096 0.000 1.150 96 E CA 0.002 56.409 56.400 0.011 0.000 0.942 96 E CB 0.294 29.976 29.700 -0.029 0.000 0.979 96 E HN 0.488 nan 8.360 nan 0.000 0.447 97 D N 0.792 121.071 120.400 -0.201 0.000 2.837 97 D HA -0.220 4.323 4.640 -0.162 0.000 0.230 97 D C -0.667 175.398 176.300 -0.392 0.000 1.152 97 D CA 0.752 54.526 54.000 -0.377 0.000 0.736 97 D CB -1.046 39.600 40.800 -0.257 0.000 1.084 97 D HN 0.530 nan 8.370 nan 0.000 0.429 98 Y N -2.871 117.114 120.300 -0.524 0.000 3.689 98 Y HA -0.307 4.143 4.550 -0.166 0.000 0.221 98 Y C 1.043 176.521 175.900 -0.704 0.000 1.247 98 Y CA 0.474 57.833 58.100 -1.235 0.000 1.671 98 Y CB -1.912 35.905 38.460 -1.073 0.000 1.521 98 Y HN 0.244 nan 8.280 nan 0.000 0.632 99 R N -0.025 120.376 120.500 -0.164 0.000 2.782 99 R HA 0.780 5.023 4.340 -0.162 0.000 0.258 99 R C 1.173 177.499 176.300 0.043 0.000 1.055 99 R CA -0.034 56.046 56.100 -0.033 0.000 1.065 99 R CB 1.155 31.426 30.300 -0.048 0.000 1.172 99 R HN 0.503 nan 8.270 nan 0.000 0.510 100 G N 0.721 109.526 108.800 0.009 0.000 2.642 100 G HA2 -0.261 3.601 3.960 -0.162 0.000 0.231 100 G HA3 -0.261 3.601 3.960 -0.162 0.000 0.231 100 G C -0.792 174.037 174.900 -0.117 0.000 1.338 100 G CA -0.531 44.541 45.100 -0.048 0.000 0.883 100 G HN 0.513 nan 8.290 nan 0.000 0.570 101 Q N -0.555 119.050 119.800 -0.325 0.000 2.421 101 Q HA 0.529 4.771 4.340 -0.162 0.000 0.255 101 Q C 0.628 176.187 176.000 -0.736 0.000 1.013 101 Q CA 0.343 55.843 55.803 -0.506 0.000 0.895 101 Q CB 0.931 29.293 28.738 -0.627 0.000 1.271 101 Q HN 0.670 nan 8.270 nan 0.000 0.460 102 M N 1.573 120.886 119.600 -0.478 0.000 2.531 102 M HA 0.533 4.915 4.480 -0.162 0.000 0.286 102 M C -1.978 174.190 176.300 -0.220 0.000 1.232 102 M CA -0.950 54.056 55.300 -0.490 0.000 0.877 102 M CB 2.335 34.566 32.600 -0.614 0.000 1.726 102 M HN 0.525 nan 8.290 nan 0.000 0.463 103 V N 0.636 120.384 119.914 -0.276 0.000 2.888 103 V HA 0.687 4.710 4.120 -0.162 0.000 0.309 103 V C -1.164 174.747 176.094 -0.305 0.000 1.114 103 V CA -0.702 61.453 62.300 -0.242 0.000 0.940 103 V CB 1.819 33.398 31.823 -0.407 0.000 1.021 103 V HN 0.996 nan 8.190 nan 0.000 0.426 104 E N 4.048 124.132 120.200 -0.194 0.000 2.129 104 E HA 0.711 4.963 4.350 -0.162 0.000 0.268 104 E C -0.703 175.853 176.600 -0.073 0.000 0.900 104 E CA -0.783 55.521 56.400 -0.159 0.000 0.755 104 E CB 1.613 31.239 29.700 -0.123 0.000 1.117 104 E HN 0.913 nan 8.360 nan 0.000 0.410 105 I N 1.082 121.620 120.570 -0.054 0.000 2.910 105 I HA 0.606 4.678 4.170 -0.162 0.000 0.310 105 I C 0.154 176.389 176.117 0.197 0.000 1.043 105 I CA -0.752 60.592 61.300 0.074 0.000 1.053 105 I CB 2.368 40.433 38.000 0.109 0.000 1.242 105 I HN 0.489 nan 8.210 nan 0.000 0.452 106 T N -1.819 112.892 114.554 0.263 0.000 3.332 106 T HA 0.435 4.687 4.350 -0.162 0.000 0.304 106 T C -0.003 174.841 174.700 0.240 0.000 0.971 106 T CA -0.337 61.949 62.100 0.311 0.000 0.954 106 T CB -0.083 68.890 68.868 0.175 0.000 1.175 106 T HN 0.712 nan 8.240 nan 0.000 0.519 107 E N 1.090 121.458 120.200 0.279 0.000 2.446 107 E HA 0.399 4.652 4.350 -0.162 0.000 0.276 107 E C -1.394 175.347 176.600 0.234 0.000 0.969 107 E CA -0.728 55.756 56.400 0.140 0.000 0.800 107 E CB 1.301 31.061 29.700 0.099 0.000 1.341 107 E HN 0.140 nan 8.360 nan 0.000 0.460 108 D N 0.610 121.080 120.400 0.118 0.000 2.423 108 D HA 0.076 4.619 4.640 -0.162 0.000 0.238 108 D C -0.284 176.163 176.300 0.244 0.000 1.142 108 D CA 0.221 54.340 54.000 0.198 0.000 0.884 108 D CB 0.692 41.546 40.800 0.090 0.000 1.199 108 D HN 0.231 nan 8.370 nan 0.000 0.438 109 C N 1.871 121.345 119.300 0.291 0.000 2.346 109 C HA 0.300 4.662 4.460 -0.162 0.000 0.326 109 C C 1.471 176.492 174.990 0.051 0.000 1.224 109 C CA -0.387 58.726 59.018 0.159 0.000 1.408 109 C CB -0.222 27.628 27.740 0.184 0.000 2.089 109 C HN 0.621 nan 8.230 nan 0.000 0.456 110 S N 2.766 118.411 115.700 -0.092 0.000 2.562 110 S HA 0.112 4.484 4.470 -0.162 0.000 0.221 110 S C 0.566 174.966 174.600 -0.332 0.000 0.975 110 S CA 0.404 58.362 58.200 -0.403 0.000 0.918 110 S CB 0.013 63.032 63.200 -0.303 0.000 0.772 110 S HN 0.918 nan 8.310 nan 0.000 0.531 111 S N 0.188 115.759 115.700 -0.216 0.000 2.387 111 S HA 0.438 4.811 4.470 -0.162 0.000 0.211 111 S C 0.426 174.914 174.600 -0.186 0.000 1.055 111 S CA -0.687 57.408 58.200 -0.174 0.000 1.133 111 S CB -0.065 63.040 63.200 -0.158 0.000 1.235 111 S HN 0.377 nan 8.310 nan 0.000 0.425 112 L N 3.070 124.210 121.223 -0.139 0.000 2.127 112 L HA -0.091 4.152 4.340 -0.162 0.000 0.211 112 L C 1.848 178.582 176.870 -0.226 0.000 1.089 112 L CA 1.116 55.876 54.840 -0.134 0.000 0.757 112 L CB -0.397 41.569 42.059 -0.155 0.000 0.899 112 L HN 0.718 nan 8.230 nan 0.000 0.434 113 H N -0.578 118.465 119.070 -0.045 0.000 2.548 113 H HA 0.068 4.528 4.556 -0.162 0.000 0.265 113 H C 1.235 176.492 175.328 -0.118 0.000 0.969 113 H CA 0.651 56.668 56.048 -0.051 0.000 1.155 113 H CB 0.502 30.255 29.762 -0.016 0.000 1.394 113 H HN 0.549 nan 8.280 nan 0.000 0.570 114 E N 0.157 120.290 120.200 -0.111 0.000 2.453 114 E HA 0.023 4.276 4.350 -0.162 0.000 0.211 114 E C 1.863 178.265 176.600 -0.329 0.000 0.897 114 E CA -0.123 56.175 56.400 -0.171 0.000 1.063 114 E CB 0.544 30.165 29.700 -0.131 0.000 1.080 114 E HN 0.008 nan 8.360 nan 0.000 0.512 115 R N 0.450 120.610 120.500 -0.567 0.000 2.193 115 R HA 0.058 4.300 4.340 -0.162 0.000 0.213 115 R C -0.107 175.592 176.300 -1.003 0.000 1.055 115 R CA 0.827 56.416 56.100 -0.852 0.000 0.995 115 R CB 0.060 29.674 30.300 -1.144 0.000 0.893 115 R HN -0.101 nan 8.270 nan 0.000 0.459 116 F N -2.342 117.415 119.950 -0.322 0.000 2.585 116 F HA 0.310 4.736 4.527 -0.168 0.000 0.350 116 F C 1.193 176.761 175.800 -0.387 0.000 1.074 116 F CA -1.075 56.690 58.000 -0.393 0.000 1.032 116 F CB 0.482 39.079 39.000 -0.672 0.000 1.330 116 F HN -0.129 nan 8.300 nan 0.000 0.495 117 H N -0.656 118.458 119.070 0.073 0.000 2.556 117 H HA 0.136 4.594 4.556 -0.162 0.000 0.268 117 H C -0.863 174.595 175.328 0.216 0.000 0.996 117 H CA 0.549 56.678 56.048 0.134 0.000 1.157 117 H CB -0.357 29.518 29.762 0.187 0.000 1.355 117 H HN 0.293 nan 8.280 nan 0.000 0.597 118 F N -1.810 118.273 119.950 0.221 0.000 2.563 118 F HA 0.456 4.884 4.527 -0.164 0.000 0.316 118 F C 0.815 176.721 175.800 0.177 0.000 1.076 118 F CA -1.199 56.902 58.000 0.169 0.000 0.921 118 F CB 1.415 40.499 39.000 0.140 0.000 1.209 118 F HN -0.170 nan 8.300 nan 0.000 0.462 119 S N -1.102 114.754 115.700 0.260 0.000 2.502 119 S HA 0.190 4.562 4.470 -0.162 0.000 0.215 119 S C 0.078 174.896 174.600 0.364 0.000 1.009 119 S CA -0.165 58.168 58.200 0.221 0.000 0.908 119 S CB -0.278 63.025 63.200 0.171 0.000 0.801 119 S HN 0.632 nan 8.310 nan 0.000 0.505 120 E N 1.362 121.801 120.200 0.398 0.000 2.313 120 E HA 0.482 4.734 4.350 -0.162 0.000 0.276 120 E C -1.132 175.675 176.600 0.346 0.000 1.031 120 E CA -0.183 56.450 56.400 0.388 0.000 0.857 120 E CB 1.264 31.226 29.700 0.436 0.000 1.040 120 E HN 0.336 nan 8.360 nan 0.000 0.408 121 I N 2.196 122.779 120.570 0.020 0.000 2.468 121 I HA 0.171 4.243 4.170 -0.162 0.000 0.285 121 I C 0.097 175.955 176.117 -0.433 0.000 1.039 121 I CA -0.114 61.136 61.300 -0.083 0.000 1.074 121 I CB 1.333 39.265 38.000 -0.115 0.000 1.228 121 I HN 0.483 nan 8.210 nan 0.000 0.436 122 H N 2.018 121.122 119.070 0.056 0.000 3.398 122 H HA 0.396 4.857 4.556 -0.160 0.000 0.260 122 H C -0.239 175.173 175.328 0.140 0.000 1.189 122 H CA -0.026 56.108 56.048 0.143 0.000 1.145 122 H CB 0.855 30.709 29.762 0.153 0.000 1.599 122 H HN 0.527 nan 8.280 nan 0.000 0.615 123 S N -0.379 115.314 115.700 -0.012 0.000 2.547 123 S HA 0.633 5.006 4.470 -0.162 0.000 0.270 123 S C -1.440 173.086 174.600 -0.123 0.000 1.150 123 S CA -0.913 57.365 58.200 0.130 0.000 0.850 123 S CB 1.731 65.089 63.200 0.262 0.000 1.118 123 S HN 0.028 nan 8.310 nan 0.000 0.461 124 F N 0.673 120.928 119.950 0.509 0.000 2.576 124 F HA 0.543 4.993 4.527 -0.128 0.000 0.313 124 F C 0.048 176.117 175.800 0.449 0.000 1.078 124 F CA -0.619 57.570 58.000 0.315 0.000 0.921 124 F CB 2.109 41.102 39.000 -0.013 0.000 1.232 124 F HN 0.926 nan 8.300 nan 0.000 0.459 125 H N 1.745 120.976 119.070 0.269 0.000 2.792 125 H HA 0.605 5.061 4.556 -0.166 0.000 0.298 125 H C -1.589 173.770 175.328 0.053 0.000 1.042 125 H CA -0.729 55.381 56.048 0.104 0.000 1.300 125 H CB 1.148 30.714 29.762 -0.326 0.000 1.431 125 H HN 0.447 nan 8.280 nan 0.000 0.496 126 V N 8.187 128.351 119.914 0.417 0.000 2.356 126 V HA -0.009 4.014 4.120 -0.162 0.000 0.258 126 V C 1.159 177.379 176.094 0.210 0.000 1.065 126 V CA 0.111 62.506 62.300 0.158 0.000 0.935 126 V CB 0.379 32.281 31.823 0.131 0.000 1.061 126 V HN 0.871 nan 8.190 nan 0.000 0.484 127 L N 3.098 124.352 121.223 0.051 0.000 2.127 127 L HA 0.189 4.432 4.340 -0.162 0.000 0.203 127 L C 0.774 177.672 176.870 0.047 0.000 1.080 127 L CA 1.163 56.003 54.840 0.000 0.000 0.768 127 L CB 0.146 42.112 42.059 -0.156 0.000 0.924 127 L HN 0.599 nan 8.230 nan 0.000 0.444 128 E N -1.248 119.004 120.200 0.088 0.000 2.314 128 E HA 0.528 4.780 4.350 -0.162 0.000 0.272 128 E C -0.431 176.208 176.600 0.065 0.000 0.884 128 E CA -0.291 56.142 56.400 0.056 0.000 0.753 128 E CB 2.126 31.846 29.700 0.033 0.000 1.213 128 E HN 0.119 nan 8.360 nan 0.000 0.432 129 G N 1.135 109.857 108.800 -0.130 0.000 2.819 129 G HA2 -0.240 3.623 3.960 -0.162 0.000 0.682 129 G HA3 -0.240 3.623 3.960 -0.162 0.000 0.682 129 G C -1.365 173.566 174.900 0.052 0.000 1.481 129 G CA -0.793 44.065 45.100 -0.403 0.000 0.904 129 G HN 0.338 nan 8.290 nan 0.000 0.563 130 W N -0.428 120.820 121.300 -0.087 0.000 2.417 130 W HA 0.762 5.285 4.660 -0.229 0.000 0.317 130 W C -0.234 176.380 176.519 0.159 0.000 1.121 130 W CA -0.375 57.053 57.345 0.139 0.000 1.208 130 W CB 1.048 30.543 29.460 0.059 0.000 1.253 130 W HN 0.606 nan 8.180 nan 0.000 0.533 131 W N 1.297 122.681 121.300 0.139 0.000 2.902 131 W HA 0.680 5.215 4.660 -0.208 0.000 0.346 131 W C -1.166 175.274 176.519 -0.131 0.000 1.139 131 W CA -1.233 56.103 57.345 -0.015 0.000 1.139 131 W CB 0.692 30.099 29.460 -0.088 0.000 1.439 131 W HN -0.189 nan 8.180 nan 0.000 0.558 132 V N 3.209 123.138 119.914 0.025 0.000 2.409 132 V HA 0.368 4.390 4.120 -0.162 0.000 0.291 132 V C -0.873 175.112 176.094 -0.182 0.000 1.020 132 V CA -0.998 61.183 62.300 -0.198 0.000 0.848 132 V CB 1.147 32.685 31.823 -0.475 0.000 0.990 132 V HN 0.375 nan 8.190 nan 0.000 0.430 133 L N 6.560 127.619 121.223 -0.274 0.000 2.275 133 L HA 0.581 4.823 4.340 -0.162 0.000 0.288 133 L C -1.033 175.726 176.870 -0.185 0.000 1.046 133 L CA 0.187 54.888 54.840 -0.231 0.000 0.805 133 L CB 0.644 42.431 42.059 -0.455 0.000 1.193 133 L HN 0.537 nan 8.230 nan 0.000 0.426 134 Y N 2.924 123.235 120.300 0.019 0.000 2.446 134 Y HA 0.259 4.841 4.550 0.053 0.000 0.338 134 Y C 1.229 177.191 175.900 0.104 0.000 1.055 134 Y CA -0.364 57.770 58.100 0.056 0.000 1.101 134 Y CB 1.612 40.128 38.460 0.093 0.000 1.221 134 Y HN 0.743 nan 8.280 nan 0.000 0.460 135 E N 2.238 122.605 120.200 0.279 0.000 2.106 135 E HA -0.099 4.154 4.350 -0.162 0.000 0.192 135 E C -0.310 176.422 176.600 0.220 0.000 0.984 135 E CA 1.085 57.652 56.400 0.279 0.000 0.806 135 E CB 0.256 30.104 29.700 0.247 0.000 0.750 135 E HN 0.631 nan 8.360 nan 0.000 0.458 136 M N 0.751 120.462 119.600 0.185 0.000 2.716 136 M HA 0.426 4.809 4.480 -0.162 0.000 0.307 136 M C -2.393 173.923 176.300 0.027 0.000 1.223 136 M CA -2.557 52.810 55.300 0.112 0.000 0.871 136 M CB 2.030 34.683 32.600 0.089 0.000 1.739 136 M HN -0.201 nan 8.290 nan 0.000 0.475 137 P HA 0.080 nan 4.420 nan 0.000 0.271 137 P C -0.930 176.216 177.300 -0.256 0.000 1.233 137 P CA 0.254 63.266 63.100 -0.148 0.000 0.789 137 P CB 0.163 31.805 31.700 -0.096 0.000 0.951 138 N N -1.366 117.040 118.700 -0.490 0.000 2.747 138 N HA -0.227 4.415 4.740 -0.162 0.000 0.249 138 N C -0.930 174.275 175.510 -0.508 0.000 1.107 138 N CA 0.443 53.170 53.050 -0.538 0.000 0.707 138 N CB -2.289 36.071 38.487 -0.211 0.000 1.054 138 N HN 0.427 nan 8.380 nan 0.000 0.555 139 Y N -2.549 117.530 120.300 -0.369 0.000 3.027 139 Y HA -0.321 4.125 4.550 -0.173 0.000 0.195 139 Y C 0.572 176.168 175.900 -0.506 0.000 1.381 139 Y CA 0.698 58.231 58.100 -0.945 0.000 1.015 139 Y CB -1.935 35.944 38.460 -0.968 0.000 1.329 139 Y HN 0.302 nan 8.280 nan 0.000 0.462 140 R N -0.478 120.003 120.500 -0.033 0.000 2.869 140 R HA 0.791 5.034 4.340 -0.162 0.000 0.263 140 R C 0.778 177.237 176.300 0.265 0.000 1.066 140 R CA -0.787 55.414 56.100 0.169 0.000 0.960 140 R CB 2.125 32.474 30.300 0.082 0.000 1.221 140 R HN 0.608 nan 8.270 nan 0.000 0.474 141 G N 0.915 109.854 108.800 0.231 0.000 2.681 141 G HA2 -0.257 3.606 3.960 -0.162 0.000 0.220 141 G HA3 -0.257 3.606 3.960 -0.162 0.000 0.220 141 G C -0.915 174.086 174.900 0.168 0.000 1.353 141 G CA -0.691 44.525 45.100 0.193 0.000 0.872 141 G HN 0.517 nan 8.290 nan 0.000 0.557 142 R N 0.443 120.987 120.500 0.073 0.000 2.623 142 R HA 0.346 4.589 4.340 -0.162 0.000 0.271 142 R C 0.564 176.604 176.300 -0.433 0.000 1.043 142 R CA 0.470 56.487 56.100 -0.139 0.000 1.083 142 R CB 0.271 30.502 30.300 -0.115 0.000 0.974 142 R HN 0.605 nan 8.270 nan 0.000 0.436 143 Q N 1.789 121.200 119.800 -0.648 0.000 2.306 143 Q HA 0.394 4.636 4.340 -0.162 0.000 0.265 143 Q C -1.443 174.001 176.000 -0.927 0.000 1.022 143 Q CA -0.703 54.642 55.803 -0.764 0.000 0.853 143 Q CB 2.101 30.519 28.738 -0.532 0.000 1.327 143 Q HN 0.462 nan 8.270 nan 0.000 0.449 144 Y N 0.708 120.900 120.300 -0.180 0.000 2.315 144 Y HA 0.301 4.759 4.550 -0.153 0.000 0.324 144 Y C -0.831 174.998 175.900 -0.118 0.000 1.062 144 Y CA -0.917 57.147 58.100 -0.060 0.000 1.159 144 Y CB 1.004 39.487 38.460 0.037 0.000 1.145 144 Y HN 0.489 nan 8.280 nan 0.000 0.442 145 L N 4.987 126.280 121.223 0.116 0.000 2.410 145 L HA 0.453 4.695 4.340 -0.162 0.000 0.273 145 L C -1.019 175.904 176.870 0.088 0.000 1.152 145 L CA 0.037 54.953 54.840 0.126 0.000 0.855 145 L CB 0.258 42.478 42.059 0.268 0.000 1.129 145 L HN 0.589 nan 8.230 nan 0.000 0.463 146 L N 6.428 127.651 121.223 -0.000 0.000 2.342 146 L HA 0.543 4.786 4.340 -0.162 0.000 0.276 146 L C -0.011 176.769 176.870 -0.151 0.000 0.997 146 L CA -0.757 53.977 54.840 -0.176 0.000 0.838 146 L CB 1.098 42.863 42.059 -0.490 0.000 1.224 146 L HN 0.702 nan 8.230 nan 0.000 0.416 147 R N 2.350 122.640 120.500 -0.349 0.000 2.553 147 R HA 0.634 4.877 4.340 -0.162 0.000 0.263 147 R C -2.682 173.385 176.300 -0.387 0.000 1.066 147 R CA -1.989 53.487 56.100 -1.040 0.000 1.135 147 R CB 0.017 29.313 30.300 -1.675 0.000 1.148 147 R HN 0.152 nan 8.270 nan 0.000 0.558 148 P HA 0.115 nan 4.420 nan 0.000 0.262 148 P C -0.458 176.813 177.300 -0.048 0.000 1.182 148 P CA 0.771 63.812 63.100 -0.097 0.000 0.761 148 P CB 0.788 32.433 31.700 -0.091 0.000 0.795 149 G N 2.117 110.944 108.800 0.045 0.000 2.343 149 G HA2 0.109 3.971 3.960 -0.162 0.000 0.289 149 G HA3 0.109 3.971 3.960 -0.162 0.000 0.289 149 G C -2.015 172.766 174.900 -0.198 0.000 1.295 149 G CA -0.701 44.331 45.100 -0.114 0.000 0.869 149 G HN 0.315 nan 8.290 nan 0.000 0.522 150 D N -0.059 120.100 120.400 -0.402 0.000 2.210 150 D HA 0.535 5.077 4.640 -0.162 0.000 0.249 150 D C -0.993 174.958 176.300 -0.582 0.000 1.062 150 D CA 0.378 54.186 54.000 -0.320 0.000 0.891 150 D CB 1.504 42.144 40.800 -0.266 0.000 1.186 150 D HN 0.320 nan 8.370 nan 0.000 0.432 151 Y N 0.817 121.258 120.300 0.236 0.000 2.535 151 Y HA 0.227 4.695 4.550 -0.136 0.000 0.351 151 Y C 1.335 177.415 175.900 0.300 0.000 1.050 151 Y CA -0.503 57.792 58.100 0.325 0.000 1.168 151 Y CB 0.681 39.471 38.460 0.549 0.000 1.116 151 Y HN 0.123 nan 8.280 nan 0.000 0.654 152 R N 1.258 121.776 120.500 0.030 0.000 2.285 152 R HA 0.052 4.295 4.340 -0.162 0.000 0.213 152 R C 0.152 176.433 176.300 -0.033 0.000 1.068 152 R CA 0.710 56.706 56.100 -0.172 0.000 1.004 152 R CB 0.124 30.168 30.300 -0.427 0.000 0.873 152 R HN 0.539 nan 8.270 nan 0.000 0.467 153 R N -2.060 118.448 120.500 0.014 0.000 2.690 153 R HA 0.034 4.277 4.340 -0.162 0.000 0.269 153 R C 0.229 176.231 176.300 -0.496 0.000 1.037 153 R CA -0.824 55.196 56.100 -0.134 0.000 0.877 153 R CB 0.036 30.177 30.300 -0.266 0.000 1.255 153 R HN -0.072 nan 8.270 nan 0.000 0.467 154 Y N -0.329 119.470 120.300 -0.835 0.000 2.241 154 Y HA -0.226 4.223 4.550 -0.168 0.000 0.286 154 Y C 2.093 177.261 175.900 -1.221 0.000 1.166 154 Y CA 1.966 58.942 58.100 -1.873 0.000 1.203 154 Y CB -0.926 36.938 38.460 -0.992 0.000 0.977 154 Y HN 0.927 nan 8.280 nan 0.000 0.529 155 H N 0.687 119.150 119.070 -1.012 0.000 2.422 155 H HA -0.104 4.358 4.556 -0.157 0.000 0.298 155 H C 1.716 176.849 175.328 -0.326 0.000 1.098 155 H CA 1.995 57.712 56.048 -0.552 0.000 1.315 155 H CB -0.102 29.352 29.762 -0.513 0.000 1.382 155 H HN 0.426 nan 8.280 nan 0.000 0.523 156 E N -0.132 119.868 120.200 -0.333 0.000 2.265 156 E HA -0.161 4.092 4.350 -0.162 0.000 0.196 156 E C 1.195 177.918 176.600 0.204 0.000 0.996 156 E CA 1.110 57.455 56.400 -0.093 0.000 0.832 156 E CB -0.391 29.336 29.700 0.044 0.000 0.756 156 E HN 0.885 nan 8.360 nan 0.000 0.491 157 W N -0.296 121.089 121.300 0.142 0.000 3.223 157 W HA 0.523 5.092 4.660 -0.152 0.000 0.389 157 W C 0.940 177.453 176.519 -0.011 0.000 1.118 157 W CA -0.086 57.315 57.345 0.093 0.000 1.902 157 W CB -0.150 29.265 29.460 -0.075 0.000 1.094 157 W HN 0.038 nan 8.180 nan 0.000 0.666 158 G N 0.403 109.189 108.800 -0.022 0.000 2.148 158 G HA2 -0.080 3.782 3.960 -0.162 0.000 0.254 158 G HA3 -0.080 3.782 3.960 -0.162 0.000 0.254 158 G C 0.402 175.326 174.900 0.039 0.000 0.981 158 G CA -0.098 45.015 45.100 0.023 0.000 0.670 158 G HN 0.916 nan 8.290 nan 0.000 0.528 159 A N -0.490 122.211 122.820 -0.198 0.000 2.293 159 A HA 0.816 5.038 4.320 -0.162 0.000 0.302 159 A C 1.431 179.069 177.584 0.091 0.000 1.119 159 A CA 0.353 52.318 52.037 -0.119 0.000 0.823 159 A CB 1.409 20.145 19.000 -0.440 0.000 1.097 159 A HN 1.500 nan 8.150 nan 0.000 0.491 160 V N -1.585 118.407 119.914 0.130 0.000 3.578 160 V HA 0.245 4.267 4.120 -0.162 0.000 0.290 160 V C 0.221 176.308 176.094 -0.012 0.000 1.376 160 V CA 0.541 62.927 62.300 0.143 0.000 1.083 160 V CB -0.357 31.547 31.823 0.135 0.000 0.911 160 V HN 0.743 nan 8.190 nan 0.000 0.433 161 D N 0.114 120.462 120.400 -0.086 0.000 2.419 161 D HA 0.705 5.248 4.640 -0.162 0.000 0.234 161 D C 0.445 176.525 176.300 -0.365 0.000 1.014 161 D CA 0.146 54.041 54.000 -0.175 0.000 0.919 161 D CB 2.758 43.583 40.800 0.041 0.000 1.366 161 D HN 0.099 nan 8.370 nan 0.000 0.490 162 A N 2.878 125.472 122.820 -0.376 0.000 2.348 162 A HA 0.108 4.331 4.320 -0.162 0.000 0.224 162 A C 1.077 178.749 177.584 0.147 0.000 1.227 162 A CA -0.172 51.738 52.037 -0.212 0.000 0.885 162 A CB 0.019 18.883 19.000 -0.227 0.000 0.933 162 A HN 0.454 nan 8.150 nan 0.000 0.506 163 R N 0.927 121.516 120.500 0.148 0.000 2.449 163 R HA 0.322 4.565 4.340 -0.162 0.000 0.296 163 R C -0.604 175.886 176.300 0.317 0.000 1.047 163 R CA 0.510 56.743 56.100 0.221 0.000 1.018 163 R CB 0.318 30.724 30.300 0.176 0.000 0.962 163 R HN 0.283 nan 8.270 nan 0.000 0.428 164 V N 1.154 121.266 119.914 0.330 0.000 3.040 164 V HA 0.837 4.860 4.120 -0.162 0.000 0.312 164 V C 0.113 176.358 176.094 0.251 0.000 1.115 164 V CA -0.022 62.445 62.300 0.280 0.000 0.998 164 V CB 1.920 33.882 31.823 0.231 0.000 1.042 164 V HN 0.818 nan 8.190 nan 0.000 0.433 165 G N 0.989 109.885 108.800 0.160 0.000 2.310 165 G HA2 0.534 4.397 3.960 -0.162 0.000 0.185 165 G HA3 0.534 4.397 3.960 -0.162 0.000 0.185 165 G C 0.215 175.118 174.900 0.004 0.000 1.460 165 G CA 0.693 45.858 45.100 0.109 0.000 0.660 165 G HN 1.542 nan 8.290 nan 0.000 1.081 166 S N -0.738 114.987 115.700 0.043 0.000 2.596 166 S HA 0.801 5.173 4.470 -0.162 0.000 0.270 166 S C -2.059 172.658 174.600 0.195 0.000 1.155 166 S CA -0.732 57.466 58.200 -0.004 0.000 0.827 166 S CB 2.574 65.559 63.200 -0.358 0.000 1.130 166 S HN 0.631 nan 8.310 nan 0.000 0.467 167 L N 1.522 122.911 121.223 0.276 0.000 2.470 167 L HA 0.722 4.965 4.340 -0.162 0.000 0.268 167 L C -0.945 176.205 176.870 0.467 0.000 0.964 167 L CA -0.393 54.633 54.840 0.310 0.000 0.839 167 L CB 1.910 44.015 42.059 0.077 0.000 1.276 167 L HN 1.046 nan 8.230 nan 0.000 0.403 168 R N 3.043 123.766 120.500 0.371 0.000 2.686 168 R HA 0.802 5.044 4.340 -0.162 0.000 0.283 168 R C -1.040 175.175 176.300 -0.141 0.000 0.978 168 R CA -0.946 55.186 56.100 0.053 0.000 0.897 168 R CB 1.634 31.742 30.300 -0.321 0.000 1.192 168 R HN 0.496 nan 8.270 nan 0.000 0.457 169 R N 1.370 121.553 120.500 -0.530 0.000 2.438 169 R HA 0.335 4.577 4.340 -0.162 0.000 0.287 169 R C -0.272 175.644 176.300 -0.640 0.000 1.077 169 R CA -0.168 55.322 56.100 -1.017 0.000 1.034 169 R CB 1.287 30.627 30.300 -1.600 0.000 0.993 169 R HN 0.734 nan 8.270 nan 0.000 0.459 170 A N 3.331 125.904 122.820 -0.412 0.000 2.415 170 A HA 0.393 4.616 4.320 -0.162 0.000 0.309 170 A C -0.081 177.436 177.584 -0.111 0.000 1.356 170 A CA -0.525 51.431 52.037 -0.134 0.000 0.998 170 A CB -0.080 18.967 19.000 0.078 0.000 1.145 170 A HN 0.538 nan 8.150 nan 0.000 0.545 171 V N 0.237 120.068 119.914 -0.138 0.000 2.841 171 V HA 0.823 4.845 4.120 -0.162 0.000 0.310 171 V C -1.110 174.873 176.094 -0.185 0.000 1.090 171 V CA -0.869 61.342 62.300 -0.148 0.000 0.930 171 V CB 1.916 33.598 31.823 -0.236 0.000 1.014 171 V HN 0.676 nan 8.190 nan 0.000 0.425 172 D N 1.855 122.119 120.400 -0.228 0.000 2.490 172 D HA 0.701 5.243 4.640 -0.162 0.000 0.232 172 D C -0.417 175.625 176.300 -0.431 0.000 1.053 172 D CA -0.507 53.198 54.000 -0.491 0.000 0.914 172 D CB 1.858 42.422 40.800 -0.393 0.000 1.431 172 D HN 0.446 nan 8.370 nan 0.000 0.483 173 F N 0.763 120.644 119.950 -0.116 0.000 2.480 173 F HA 0.245 4.682 4.527 -0.151 0.000 0.319 173 F C 0.738 176.434 175.800 -0.173 0.000 1.230 173 F CA -0.365 57.543 58.000 -0.153 0.000 1.285 173 F CB -0.223 38.742 39.000 -0.059 0.000 1.208 173 F HN 0.251 nan 8.300 nan 0.000 0.579 174 Y N 0.000 120.381 120.300 0.136 0.000 2.660 174 Y HA 0.000 4.456 4.550 -0.157 0.000 0.201 174 Y CA 0.000 58.105 58.100 0.008 0.000 1.940 174 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758