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 1a5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKITFYEDRG FQGRHYECST DHSNLQPYFS RCNSVRVDSG CWMLYEQPNF DATA SEQUENCE TGCQYFLRRG DYPDYQQWMG FSDSVRSCRL IPHSSXSHRI RIYEREDYRG DATA SEQUENCE QMVEITDDCP HLQDRFHFSD FHSFHVMEGY WVLYEMPNYR GRQYLLRPGE DATA SEQUENCE YRRYHDWGAM NARVGSLRRI 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 175.117 174.900 0.361 0.000 0.946 1 G CA 0.000 45.211 45.100 0.186 0.000 0.502 2 K N 0.678 121.303 120.400 0.375 0.000 2.498 2 K HA 0.764 5.072 4.320 -0.020 0.000 0.254 2 K C -1.763 174.801 176.600 -0.060 0.000 0.933 2 K CA -0.882 55.513 56.287 0.179 0.000 0.806 2 K CB 2.631 35.159 32.500 0.048 0.000 1.301 2 K HN 0.601 nan 8.250 nan 0.000 0.432 3 I N 1.550 121.857 120.570 -0.438 0.000 2.827 3 I HA 0.407 4.565 4.170 -0.020 0.000 0.298 3 I C -1.586 174.057 176.117 -0.790 0.000 1.235 3 I CA -0.346 60.460 61.300 -0.822 0.000 1.021 3 I CB 2.680 39.678 38.000 -1.671 0.000 1.259 3 I HN 0.592 nan 8.210 nan 0.000 0.427 4 T N 6.395 120.495 114.554 -0.755 0.000 2.879 4 T HA 0.560 4.898 4.350 -0.020 0.000 0.290 4 T C -1.011 173.221 174.700 -0.779 0.000 0.993 4 T CA -0.225 61.492 62.100 -0.639 0.000 0.975 4 T CB 0.816 69.425 68.868 -0.432 0.000 0.981 4 T HN 0.225 nan 8.240 nan 0.000 0.439 5 F N 2.130 121.769 119.950 -0.518 0.000 2.421 5 F HA 0.636 5.151 4.527 -0.019 0.000 0.337 5 F C -0.305 175.087 175.800 -0.680 0.000 1.105 5 F CA -1.191 56.469 58.000 -0.568 0.000 1.049 5 F CB 0.824 39.316 39.000 -0.846 0.000 1.139 5 F HN 0.469 nan 8.300 nan 0.000 0.479 6 Y N 0.653 120.950 120.300 -0.004 0.000 2.429 6 Y HA 0.309 4.847 4.550 -0.020 0.000 0.342 6 Y C 1.161 177.060 175.900 -0.002 0.000 1.004 6 Y CA -0.920 57.210 58.100 0.050 0.000 1.075 6 Y CB 1.416 39.941 38.460 0.107 0.000 1.214 6 Y HN 0.646 nan 8.280 nan 0.000 0.455 7 E N 0.692 120.997 120.200 0.176 0.000 2.150 7 E HA -0.088 4.250 4.350 -0.020 0.000 0.193 7 E C -0.545 176.140 176.600 0.142 0.000 0.985 7 E CA 0.925 57.409 56.400 0.139 0.000 0.814 7 E CB 0.250 30.039 29.700 0.148 0.000 0.752 7 E HN 0.622 nan 8.360 nan 0.000 0.466 8 D N 0.177 120.664 120.400 0.145 0.000 2.272 8 D HA 0.129 4.757 4.640 -0.020 0.000 0.247 8 D C 0.035 176.341 176.300 0.010 0.000 0.990 8 D CA -0.513 53.531 54.000 0.074 0.000 0.931 8 D CB 1.140 41.972 40.800 0.054 0.000 1.195 8 D HN 0.047 nan 8.370 nan 0.000 0.477 9 R N -0.758 119.714 120.500 -0.047 0.000 2.774 9 R HA 0.397 4.725 4.340 -0.020 0.000 0.269 9 R C 0.833 176.957 176.300 -0.293 0.000 1.068 9 R CA 0.148 56.152 56.100 -0.161 0.000 1.180 9 R CB -0.064 30.146 30.300 -0.150 0.000 1.077 9 R HN 0.513 nan 8.270 nan 0.000 0.513 10 G N 0.854 109.333 108.800 -0.533 0.000 2.249 10 G HA2 -0.285 3.663 3.960 -0.020 0.000 0.273 10 G HA3 -0.285 3.663 3.960 -0.020 0.000 0.273 10 G C -0.097 174.390 174.900 -0.688 0.000 1.036 10 G CA 0.107 44.821 45.100 -0.642 0.000 0.824 10 G HN 0.783 nan 8.290 nan 0.000 0.504 11 F N -2.464 117.258 119.950 -0.380 0.000 2.891 11 F HA -0.156 4.359 4.527 -0.019 0.000 0.272 11 F C 0.595 176.027 175.800 -0.614 0.000 1.004 11 F CA 1.129 58.538 58.000 -0.986 0.000 0.938 11 F CB -1.949 36.456 39.000 -0.992 0.000 0.939 11 F HN 0.477 nan 8.300 nan 0.000 0.833 12 Q N 0.119 119.807 119.800 -0.187 0.000 2.451 12 Q HA 0.803 5.131 4.340 -0.020 0.000 0.281 12 Q C 0.703 176.804 176.000 0.169 0.000 1.099 12 Q CA -0.162 55.645 55.803 0.007 0.000 0.806 12 Q CB 2.360 31.087 28.738 -0.019 0.000 1.419 12 Q HN 0.792 nan 8.270 nan 0.000 0.427 13 G N 1.196 110.112 108.800 0.193 0.000 2.615 13 G HA2 -0.250 3.698 3.960 -0.020 0.000 0.218 13 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.218 13 G C -0.529 174.577 174.900 0.344 0.000 1.339 13 G CA -0.188 45.045 45.100 0.222 0.000 0.884 13 G HN 0.629 nan 8.290 nan 0.000 0.559 14 R N 0.913 121.565 120.500 0.253 0.000 2.679 14 R HA 0.449 4.777 4.340 -0.020 0.000 0.268 14 R C 0.690 177.132 176.300 0.237 0.000 1.044 14 R CA 0.535 56.758 56.100 0.204 0.000 1.105 14 R CB 0.083 30.462 30.300 0.131 0.000 0.989 14 R HN 0.978 nan 8.270 nan 0.000 0.447 15 H N 1.248 120.374 119.070 0.093 0.000 2.966 15 H HA 0.338 4.882 4.556 -0.020 0.000 0.330 15 H C -1.913 173.490 175.328 0.126 0.000 1.292 15 H CA -0.820 55.184 56.048 -0.073 0.000 1.127 15 H CB 1.210 30.747 29.762 -0.375 0.000 1.863 15 H HN 0.621 nan 8.280 nan 0.000 0.543 16 Y N 0.441 120.721 120.300 -0.034 0.000 2.401 16 Y HA 0.282 4.821 4.550 -0.018 0.000 0.330 16 Y C -1.023 174.903 175.900 0.043 0.000 1.071 16 Y CA -0.713 57.418 58.100 0.052 0.000 1.049 16 Y CB 1.909 40.523 38.460 0.257 0.000 1.239 16 Y HN 0.876 nan 8.280 nan 0.000 0.437 17 E N 5.196 125.106 120.200 -0.484 0.000 2.227 17 E HA 0.516 4.855 4.350 -0.020 0.000 0.282 17 E C -1.396 174.763 176.600 -0.735 0.000 1.015 17 E CA -0.360 55.764 56.400 -0.460 0.000 0.823 17 E CB 0.955 30.512 29.700 -0.238 0.000 1.081 17 E HN 0.719 nan 8.360 nan 0.000 0.396 18 C N 2.747 121.760 119.300 -0.477 0.000 2.698 18 C HA 0.503 4.951 4.460 -0.020 0.000 0.309 18 C C 0.541 175.535 174.990 0.007 0.000 1.186 18 C CA -0.319 58.536 59.018 -0.272 0.000 1.474 18 C CB 1.343 29.014 27.740 -0.116 0.000 2.020 18 C HN 0.782 nan 8.230 nan 0.000 0.474 19 S N 1.395 117.234 115.700 0.232 0.000 2.666 19 S HA 0.242 4.701 4.470 -0.020 0.000 0.239 19 S C 0.333 175.191 174.600 0.430 0.000 1.031 19 S CA 0.350 58.767 58.200 0.362 0.000 1.015 19 S CB 0.427 63.729 63.200 0.169 0.000 0.981 19 S HN 1.037 nan 8.310 nan 0.000 0.547 20 T N -0.911 113.931 114.554 0.480 0.000 2.778 20 T HA 0.551 4.889 4.350 -0.020 0.000 0.293 20 T C -1.661 173.300 174.700 0.434 0.000 1.144 20 T CA -0.801 61.475 62.100 0.292 0.000 1.010 20 T CB 0.991 69.910 68.868 0.085 0.000 1.325 20 T HN -0.229 nan 8.240 nan 0.000 0.515 21 D N 0.728 121.277 120.400 0.249 0.000 2.423 21 D HA 0.420 5.048 4.640 -0.020 0.000 0.238 21 D C -0.618 175.865 176.300 0.305 0.000 1.142 21 D CA 0.745 54.955 54.000 0.351 0.000 0.884 21 D CB 0.175 41.101 40.800 0.210 0.000 1.199 21 D HN 0.638 nan 8.370 nan 0.000 0.438 22 H N -1.100 118.219 119.070 0.414 0.000 3.096 22 H HA 0.192 4.736 4.556 -0.020 0.000 0.335 22 H C 0.462 175.833 175.328 0.072 0.000 0.990 22 H CA -0.418 55.776 56.048 0.244 0.000 1.393 22 H CB 1.463 31.346 29.762 0.200 0.000 1.742 22 H HN 0.207 nan 8.280 nan 0.000 0.501 23 S N 1.960 117.670 115.700 0.017 0.000 2.489 23 S HA -0.019 4.440 4.470 -0.020 0.000 0.228 23 S C 0.691 175.089 174.600 -0.337 0.000 0.995 23 S CA 0.321 58.220 58.200 -0.501 0.000 0.934 23 S CB 0.026 63.065 63.200 -0.268 0.000 0.771 23 S HN 0.546 nan 8.310 nan 0.000 0.522 24 N N -0.021 118.615 118.700 -0.107 0.000 2.655 24 N HA 0.305 5.034 4.740 -0.020 0.000 0.277 24 N C -0.497 174.956 175.510 -0.096 0.000 1.177 24 N CA -0.360 52.613 53.050 -0.129 0.000 0.882 24 N CB 0.943 39.355 38.487 -0.125 0.000 1.481 24 N HN 0.136 nan 8.380 nan 0.000 0.547 25 L N 2.296 123.375 121.223 -0.240 0.000 2.607 25 L HA 0.214 4.543 4.340 -0.020 0.000 0.228 25 L C 1.749 178.215 176.870 -0.673 0.000 1.123 25 L CA 0.135 54.718 54.840 -0.428 0.000 0.890 25 L CB 0.095 41.740 42.059 -0.690 0.000 1.103 25 L HN 0.553 nan 8.230 nan 0.000 0.468 26 Q N 0.652 120.154 119.800 -0.497 0.000 2.197 26 Q HA -0.197 4.131 4.340 -0.020 0.000 0.207 26 Q C -0.548 175.131 176.000 -0.534 0.000 0.984 26 Q CA 1.639 57.161 55.803 -0.469 0.000 0.869 26 Q CB -0.776 27.788 28.738 -0.290 0.000 0.906 26 Q HN 0.415 nan 8.270 nan 0.000 0.426 27 P HA -0.147 nan 4.420 nan 0.000 0.225 27 P C -0.084 176.599 177.300 -1.029 0.000 1.148 27 P CA 1.212 63.793 63.100 -0.864 0.000 0.779 27 P CB 0.062 31.105 31.700 -1.095 0.000 0.780 28 Y N -2.022 117.958 120.300 -0.533 0.000 2.445 28 Y HA 0.352 4.891 4.550 -0.018 0.000 0.247 28 Y C 0.544 176.376 175.900 -0.112 0.000 1.129 28 Y CA -0.744 57.084 58.100 -0.453 0.000 1.251 28 Y CB 0.069 37.964 38.460 -0.942 0.000 1.176 28 Y HN -0.163 nan 8.280 nan 0.000 0.522 29 F N -3.016 116.865 119.950 -0.114 0.000 2.740 29 F HA 0.398 4.913 4.527 -0.020 0.000 0.312 29 F C 0.149 175.910 175.800 -0.065 0.000 1.121 29 F CA -1.316 56.655 58.000 -0.049 0.000 0.977 29 F CB 0.360 39.367 39.000 0.012 0.000 1.265 29 F HN -0.235 nan 8.300 nan 0.000 0.443 30 S N 0.451 116.266 115.700 0.193 0.000 2.535 30 S HA 0.408 4.866 4.470 -0.020 0.000 0.214 30 S C 0.175 174.879 174.600 0.174 0.000 0.980 30 S CA 0.271 58.528 58.200 0.094 0.000 0.907 30 S CB -0.163 63.063 63.200 0.044 0.000 0.790 30 S HN 0.968 nan 8.310 nan 0.000 0.510 31 R N -1.234 119.450 120.500 0.308 0.000 2.690 31 R HA 0.703 5.031 4.340 -0.020 0.000 0.269 31 R C -2.119 174.327 176.300 0.244 0.000 1.037 31 R CA -0.899 55.346 56.100 0.242 0.000 0.877 31 R CB 0.817 31.202 30.300 0.142 0.000 1.255 31 R HN 0.107 nan 8.270 nan 0.000 0.467 32 C N 1.882 121.308 119.300 0.210 0.000 2.381 32 C HA 0.518 4.966 4.460 -0.020 0.000 0.328 32 C C -0.271 174.924 174.990 0.341 0.000 1.190 32 C CA -0.501 58.630 59.018 0.188 0.000 1.369 32 C CB 0.672 28.524 27.740 0.187 0.000 2.029 32 C HN 0.974 nan 8.230 nan 0.000 0.448 33 N N 1.861 120.743 118.700 0.303 0.000 2.171 33 N HA 0.122 4.850 4.740 -0.020 0.000 0.212 33 N C -0.251 175.413 175.510 0.258 0.000 1.184 33 N CA 0.309 53.523 53.050 0.275 0.000 0.888 33 N CB 0.833 39.410 38.487 0.150 0.000 1.038 33 N HN 0.854 nan 8.380 nan 0.000 0.517 34 S N -0.373 115.569 115.700 0.404 0.000 2.552 34 S HA 0.596 5.054 4.470 -0.020 0.000 0.272 34 S C -0.801 174.112 174.600 0.521 0.000 1.150 34 S CA -0.795 57.620 58.200 0.358 0.000 0.849 34 S CB 2.016 65.061 63.200 -0.259 0.000 1.113 34 S HN -0.053 nan 8.310 nan 0.000 0.458 35 V N -0.921 119.329 119.914 0.561 0.000 3.087 35 V HA 0.813 4.921 4.120 -0.020 0.000 0.306 35 V C -1.414 174.955 176.094 0.457 0.000 1.187 35 V CA -1.042 61.436 62.300 0.298 0.000 0.999 35 V CB 2.079 33.698 31.823 -0.340 0.000 1.049 35 V HN 1.093 nan 8.190 nan 0.000 0.431 36 R N 2.064 122.659 120.500 0.159 0.000 2.435 36 R HA 0.692 5.020 4.340 -0.020 0.000 0.308 36 R C -1.516 174.713 176.300 -0.118 0.000 0.975 36 R CA -0.617 55.505 56.100 0.037 0.000 0.867 36 R CB 2.225 32.491 30.300 -0.057 0.000 1.171 36 R HN 0.720 nan 8.270 nan 0.000 0.470 37 V N 3.628 123.525 119.914 -0.029 0.000 2.334 37 V HA 0.006 4.114 4.120 -0.020 0.000 0.267 37 V C 0.813 176.915 176.094 0.014 0.000 1.040 37 V CA -0.139 62.125 62.300 -0.059 0.000 0.866 37 V CB 1.061 32.916 31.823 0.053 0.000 1.019 37 V HN 0.712 nan 8.190 nan 0.000 0.468 38 D N 3.546 123.936 120.400 -0.017 0.000 2.103 38 D HA -0.045 4.583 4.640 -0.020 0.000 0.199 38 D C 0.912 177.253 176.300 0.068 0.000 0.978 38 D CA 1.551 55.554 54.000 0.006 0.000 0.829 38 D CB 0.468 41.255 40.800 -0.021 0.000 0.981 38 D HN 0.681 nan 8.370 nan 0.000 0.464 39 S N -2.207 113.571 115.700 0.130 0.000 2.550 39 S HA 0.682 5.140 4.470 -0.020 0.000 0.270 39 S C -0.003 174.762 174.600 0.276 0.000 1.145 39 S CA -0.244 58.053 58.200 0.162 0.000 0.852 39 S CB 1.831 65.094 63.200 0.106 0.000 1.119 39 S HN 0.640 nan 8.310 nan 0.000 0.465 40 G N -0.383 108.532 108.800 0.192 0.000 2.663 40 G HA2 0.068 4.016 3.960 -0.020 0.000 0.686 40 G HA3 0.068 4.016 3.960 -0.020 0.000 0.686 40 G C -0.671 174.302 174.900 0.121 0.000 1.288 40 G CA -0.551 44.606 45.100 0.095 0.000 0.836 40 G HN 1.508 nan 8.290 nan 0.000 0.584 41 C N 0.321 119.576 119.300 -0.074 0.000 2.319 41 C HA 0.794 5.243 4.460 -0.020 0.000 0.323 41 C C -0.306 174.654 174.990 -0.050 0.000 1.277 41 C CA -0.462 58.624 59.018 0.112 0.000 1.517 41 C CB -0.196 27.670 27.740 0.211 0.000 2.206 41 C HN 0.577 nan 8.230 nan 0.000 0.486 42 W N 2.918 124.293 121.300 0.124 0.000 2.761 42 W HA 0.693 5.343 4.660 -0.016 0.000 0.340 42 W C -0.163 176.455 176.519 0.164 0.000 1.072 42 W CA -0.936 56.477 57.345 0.114 0.000 1.215 42 W CB 1.107 30.585 29.460 0.029 0.000 1.420 42 W HN 0.276 nan 8.180 nan 0.000 0.519 43 M N 3.402 123.234 119.600 0.387 0.000 2.072 43 M HA 0.454 4.922 4.480 -0.020 0.000 0.331 43 M C -1.260 175.102 176.300 0.104 0.000 1.004 43 M CA -0.443 54.959 55.300 0.170 0.000 0.952 43 M CB 0.402 33.040 32.600 0.064 0.000 1.511 43 M HN 0.271 nan 8.290 nan 0.000 0.422 44 L N 4.957 126.196 121.223 0.026 0.000 2.350 44 L HA 0.432 4.760 4.340 -0.020 0.000 0.275 44 L C -1.184 175.632 176.870 -0.090 0.000 1.099 44 L CA -0.628 54.287 54.840 0.124 0.000 0.808 44 L CB 0.826 42.959 42.059 0.124 0.000 1.149 44 L HN 0.592 nan 8.230 nan 0.000 0.442 45 Y N 0.281 120.716 120.300 0.226 0.000 2.425 45 Y HA 0.128 4.666 4.550 -0.021 0.000 0.344 45 Y C 0.942 176.927 175.900 0.142 0.000 0.969 45 Y CA -0.600 57.584 58.100 0.140 0.000 1.052 45 Y CB 1.836 40.393 38.460 0.161 0.000 1.215 45 Y HN 0.596 nan 8.280 nan 0.000 0.451 46 E N 1.648 121.998 120.200 0.249 0.000 2.110 46 E HA -0.132 4.207 4.350 -0.020 0.000 0.193 46 E C -0.378 176.310 176.600 0.148 0.000 0.988 46 E CA 1.200 57.737 56.400 0.228 0.000 0.804 46 E CB 0.395 30.197 29.700 0.170 0.000 0.745 46 E HN 0.756 nan 8.360 nan 0.000 0.458 47 Q N -0.043 119.830 119.800 0.120 0.000 2.378 47 Q HA 0.403 4.731 4.340 -0.020 0.000 0.276 47 Q C -2.506 173.479 176.000 -0.025 0.000 1.083 47 Q CA -2.371 53.456 55.803 0.041 0.000 0.856 47 Q CB 1.844 30.601 28.738 0.033 0.000 1.383 47 Q HN 0.022 nan 8.270 nan 0.000 0.458 48 P HA 0.032 nan 4.420 nan 0.000 0.272 48 P C -0.966 176.169 177.300 -0.275 0.000 1.240 48 P CA 0.052 63.036 63.100 -0.195 0.000 0.791 48 P CB 0.295 31.902 31.700 -0.156 0.000 0.978 49 N N -0.291 118.105 118.700 -0.507 0.000 2.725 49 N HA -0.219 4.510 4.740 -0.020 0.000 0.249 49 N C -0.858 174.371 175.510 -0.469 0.000 1.103 49 N CA 0.601 53.292 53.050 -0.597 0.000 0.707 49 N CB -2.050 36.313 38.487 -0.205 0.000 1.043 49 N HN 0.396 nan 8.380 nan 0.000 0.553 50 F N -3.324 116.453 119.950 -0.289 0.000 2.985 50 F HA -0.279 4.237 4.527 -0.018 0.000 0.303 50 F C 0.883 176.416 175.800 -0.445 0.000 0.976 50 F CA 0.849 58.376 58.000 -0.788 0.000 1.013 50 F CB -2.692 35.800 39.000 -0.847 0.000 1.060 50 F HN 0.239 nan 8.300 nan 0.000 0.780 51 T N -2.257 112.279 114.554 -0.029 0.000 2.831 51 T HA 0.925 5.263 4.350 -0.020 0.000 0.287 51 T C 0.559 175.360 174.700 0.168 0.000 1.070 51 T CA -0.191 61.972 62.100 0.106 0.000 1.010 51 T CB 2.135 71.032 68.868 0.049 0.000 1.264 51 T HN 1.861 nan 8.240 nan 0.000 0.532 52 G N -0.546 108.331 108.800 0.128 0.000 2.542 52 G HA2 -0.163 3.785 3.960 -0.020 0.000 0.235 52 G HA3 -0.163 3.785 3.960 -0.020 0.000 0.235 52 G C 0.015 174.944 174.900 0.048 0.000 1.286 52 G CA -0.471 44.678 45.100 0.082 0.000 0.904 52 G HN 1.259 nan 8.290 nan 0.000 0.577 53 C N 1.117 120.366 119.300 -0.085 0.000 2.652 53 C HA 0.583 5.031 4.460 -0.020 0.000 0.412 53 C C 0.786 175.457 174.990 -0.532 0.000 1.294 53 C CA 0.147 58.947 59.018 -0.364 0.000 2.127 53 C CB 0.077 27.510 27.740 -0.511 0.000 2.691 53 C HN 0.641 nan 8.230 nan 0.000 0.615 54 Q N 1.002 120.389 119.800 -0.688 0.000 2.342 54 Q HA 0.595 4.923 4.340 -0.020 0.000 0.267 54 Q C -1.784 173.745 176.000 -0.786 0.000 1.038 54 Q CA -0.445 54.941 55.803 -0.694 0.000 0.832 54 Q CB 2.104 30.600 28.738 -0.403 0.000 1.323 54 Q HN 0.703 nan 8.270 nan 0.000 0.448 55 Y N 0.769 121.015 120.300 -0.090 0.000 2.386 55 Y HA 0.358 4.896 4.550 -0.020 0.000 0.334 55 Y C -0.951 174.993 175.900 0.074 0.000 1.002 55 Y CA -1.125 57.017 58.100 0.070 0.000 1.068 55 Y CB 1.155 39.714 38.460 0.166 0.000 1.203 55 Y HN 0.574 nan 8.280 nan 0.000 0.443 56 F N 5.109 125.141 119.950 0.136 0.000 2.420 56 F HA 0.643 5.157 4.527 -0.022 0.000 0.352 56 F C -1.438 174.417 175.800 0.092 0.000 1.108 56 F CA -1.330 56.719 58.000 0.083 0.000 1.162 56 F CB 0.482 39.530 39.000 0.079 0.000 1.118 56 F HN 0.309 nan 8.300 nan 0.000 0.510 57 L N 7.487 128.480 121.223 -0.384 0.000 2.362 57 L HA 0.535 4.863 4.340 -0.020 0.000 0.275 57 L C -0.163 176.427 176.870 -0.467 0.000 0.998 57 L CA -0.644 53.892 54.840 -0.506 0.000 0.820 57 L CB 2.035 43.800 42.059 -0.489 0.000 1.270 57 L HN 0.696 nan 8.230 nan 0.000 0.415 58 R N 1.244 121.551 120.500 -0.321 0.000 2.828 58 R HA 0.497 4.826 4.340 -0.020 0.000 0.264 58 R C -0.279 176.123 176.300 0.170 0.000 1.022 58 R CA -1.065 54.995 56.100 -0.067 0.000 1.021 58 R CB 2.223 32.501 30.300 -0.037 0.000 1.163 58 R HN 0.601 nan 8.270 nan 0.000 0.494 59 R N -0.030 120.611 120.500 0.235 0.000 2.538 59 R HA 0.382 4.711 4.340 -0.020 0.000 0.282 59 R C -0.017 176.382 176.300 0.164 0.000 1.009 59 R CA 0.454 56.694 56.100 0.232 0.000 1.063 59 R CB 0.320 30.761 30.300 0.234 0.000 0.945 59 R HN 0.746 nan 8.270 nan 0.000 0.414 60 G N 1.292 110.151 108.800 0.099 0.000 2.320 60 G HA2 0.144 4.092 3.960 -0.020 0.000 0.297 60 G HA3 0.144 4.092 3.960 -0.020 0.000 0.297 60 G C -1.946 172.906 174.900 -0.080 0.000 1.344 60 G CA -0.889 44.147 45.100 -0.108 0.000 0.851 60 G HN 0.558 nan 8.290 nan 0.000 0.567 61 D N 0.014 120.301 120.400 -0.188 0.000 2.193 61 D HA 0.561 5.189 4.640 -0.020 0.000 0.244 61 D C -1.079 175.246 176.300 0.042 0.000 1.064 61 D CA 0.210 54.226 54.000 0.027 0.000 0.845 61 D CB 1.314 42.090 40.800 -0.040 0.000 1.148 61 D HN 0.269 nan 8.370 nan 0.000 0.464 62 Y N 1.859 122.405 120.300 0.409 0.000 2.686 62 Y HA 0.262 4.799 4.550 -0.021 0.000 0.331 62 Y C -1.646 174.345 175.900 0.152 0.000 0.996 62 Y CA -2.074 56.208 58.100 0.305 0.000 1.293 62 Y CB 1.755 40.502 38.460 0.478 0.000 1.092 62 Y HN 0.248 nan 8.280 nan 0.000 0.524 63 P HA -0.101 nan 4.420 nan 0.000 0.218 63 P C -0.608 176.508 177.300 -0.308 0.000 1.148 63 P CA 1.565 64.427 63.100 -0.396 0.000 0.822 63 P CB 0.449 32.005 31.700 -0.239 0.000 0.784 64 D N -3.883 116.379 120.400 -0.230 0.000 2.732 64 D HA 0.149 4.777 4.640 -0.020 0.000 0.229 64 D C 0.460 176.357 176.300 -0.671 0.000 1.152 64 D CA -0.630 53.143 54.000 -0.379 0.000 0.854 64 D CB 0.795 41.341 40.800 -0.423 0.000 1.590 64 D HN 0.004 nan 8.370 nan 0.000 0.468 65 Y N 0.662 120.413 120.300 -0.914 0.000 2.315 65 Y HA -0.174 4.364 4.550 -0.020 0.000 0.288 65 Y C 1.539 176.561 175.900 -1.464 0.000 1.154 65 Y CA 1.207 58.165 58.100 -1.903 0.000 1.229 65 Y CB -0.639 37.215 38.460 -1.012 0.000 0.980 65 Y HN 0.320 nan 8.280 nan 0.000 0.540 66 Q N 0.386 119.537 119.800 -1.082 0.000 2.291 66 Q HA -0.142 4.186 4.340 -0.020 0.000 0.205 66 Q C 2.067 177.842 176.000 -0.375 0.000 0.970 66 Q CA 1.334 56.746 55.803 -0.652 0.000 0.876 66 Q CB -0.234 28.130 28.738 -0.623 0.000 0.935 66 Q HN 0.534 nan 8.270 nan 0.000 0.455 67 Q N -0.830 118.772 119.800 -0.330 0.000 2.364 67 Q HA -0.126 4.203 4.340 -0.020 0.000 0.207 67 Q C 0.751 176.908 176.000 0.262 0.000 0.970 67 Q CA 0.956 56.752 55.803 -0.012 0.000 0.888 67 Q CB 0.074 28.860 28.738 0.079 0.000 0.951 67 Q HN 0.730 nan 8.270 nan 0.000 0.469 68 W N -1.786 119.589 121.300 0.126 0.000 2.966 68 W HA 0.450 5.099 4.660 -0.018 0.000 0.406 68 W C 0.089 176.654 176.519 0.078 0.000 1.027 68 W CA -0.581 56.801 57.345 0.062 0.000 1.930 68 W CB -0.261 29.091 29.460 -0.180 0.000 1.144 68 W HN -0.088 nan 8.180 nan 0.000 0.626 69 M N 1.131 120.768 119.600 0.061 0.000 2.653 69 M HA -0.160 4.308 4.480 -0.020 0.000 0.203 69 M C 0.875 177.295 176.300 0.200 0.000 0.502 69 M CA 1.371 56.755 55.300 0.141 0.000 0.601 69 M CB -2.063 30.721 32.600 0.308 0.000 2.228 69 M HN 0.400 nan 8.290 nan 0.000 0.711 70 G N -0.518 108.162 108.800 -0.200 0.000 2.491 70 G HA2 0.332 4.280 3.960 -0.020 0.000 0.242 70 G HA3 0.332 4.280 3.960 -0.020 0.000 0.242 70 G C 0.041 175.132 174.900 0.318 0.000 1.266 70 G CA -0.470 44.477 45.100 -0.255 0.000 0.844 70 G HN 0.322 nan 8.290 nan 0.000 0.571 71 F N 0.551 120.610 119.950 0.181 0.000 2.743 71 F HA 0.213 4.728 4.527 -0.020 0.000 0.297 71 F C 1.696 177.487 175.800 -0.015 0.000 1.131 71 F CA 0.362 58.464 58.000 0.170 0.000 1.426 71 F CB -0.002 39.134 39.000 0.226 0.000 1.116 71 F HN 0.623 nan 8.300 nan 0.000 0.583 72 S N -1.545 114.056 115.700 -0.165 0.000 2.680 72 S HA 0.202 4.660 4.470 -0.020 0.000 0.276 72 S C -0.772 173.254 174.600 -0.957 0.000 1.189 72 S CA -0.375 57.458 58.200 -0.613 0.000 0.909 72 S CB 0.782 63.898 63.200 -0.139 0.000 1.227 72 S HN 0.003 nan 8.310 nan 0.000 0.501 73 D N 0.387 120.424 120.400 -0.605 0.000 2.460 73 D HA 0.311 4.939 4.640 -0.020 0.000 0.229 73 D C -0.256 176.066 176.300 0.037 0.000 1.170 73 D CA -0.229 53.615 54.000 -0.259 0.000 0.827 73 D CB -0.142 40.595 40.800 -0.105 0.000 0.973 73 D HN 0.297 nan 8.370 nan 0.000 0.496 74 S N -0.222 115.517 115.700 0.065 0.000 2.452 74 S HA 0.477 4.936 4.470 -0.020 0.000 0.284 74 S C -0.472 174.287 174.600 0.265 0.000 1.171 74 S CA -0.582 57.713 58.200 0.158 0.000 1.064 74 S CB 1.447 64.727 63.200 0.134 0.000 0.967 74 S HN 0.137 nan 8.310 nan 0.000 0.484 75 V N 5.460 125.529 119.914 0.258 0.000 2.509 75 V HA 0.387 4.495 4.120 -0.020 0.000 0.289 75 V C 0.220 176.403 176.094 0.148 0.000 1.026 75 V CA -0.557 61.899 62.300 0.260 0.000 0.872 75 V CB 1.594 33.575 31.823 0.263 0.000 1.017 75 V HN 0.871 nan 8.190 nan 0.000 0.436 76 R N 1.944 122.490 120.500 0.077 0.000 2.509 76 R HA 0.361 4.689 4.340 -0.020 0.000 0.297 76 R C 0.363 176.604 176.300 -0.098 0.000 0.951 76 R CA 0.394 56.452 56.100 -0.070 0.000 1.103 76 R CB 1.222 31.484 30.300 -0.063 0.000 1.283 76 R HN 0.747 nan 8.270 nan 0.000 0.534 77 S N -0.607 115.109 115.700 0.027 0.000 2.588 77 S HA 0.645 5.103 4.470 -0.020 0.000 0.269 77 S C -0.829 173.995 174.600 0.372 0.000 1.157 77 S CA -0.954 57.272 58.200 0.042 0.000 0.824 77 S CB 1.950 64.970 63.200 -0.300 0.000 1.126 77 S HN 0.248 nan 8.310 nan 0.000 0.464 78 C N -0.032 119.602 119.300 0.556 0.000 3.171 78 C HA 0.865 5.313 4.460 -0.020 0.000 0.336 78 C C -1.160 174.324 174.990 0.823 0.000 1.198 78 C CA -0.766 58.708 59.018 0.761 0.000 1.319 78 C CB 1.012 29.164 27.740 0.687 0.000 1.682 78 C HN 1.103 nan 8.230 nan 0.000 0.497 79 R N 1.162 122.088 120.500 0.710 0.000 2.561 79 R HA 0.641 4.969 4.340 -0.020 0.000 0.297 79 R C -1.407 174.974 176.300 0.135 0.000 0.969 79 R CA -0.729 55.595 56.100 0.374 0.000 0.879 79 R CB 2.102 32.557 30.300 0.258 0.000 1.178 79 R HN 0.808 nan 8.270 nan 0.000 0.445 80 L N 5.177 126.260 121.223 -0.234 0.000 2.283 80 L HA 0.366 4.694 4.340 -0.020 0.000 0.287 80 L C -0.622 175.978 176.870 -0.450 0.000 1.073 80 L CA 0.091 54.450 54.840 -0.802 0.000 0.822 80 L CB 0.469 41.998 42.059 -0.882 0.000 1.186 80 L HN 0.504 nan 8.230 nan 0.000 0.436 81 I N 7.537 127.860 120.570 -0.411 0.000 2.441 81 I HA 0.287 4.446 4.170 -0.020 0.000 0.287 81 I C -1.772 174.069 176.117 -0.460 0.000 1.049 81 I CA -1.644 59.401 61.300 -0.425 0.000 1.381 81 I CB 0.622 38.436 38.000 -0.309 0.000 1.409 81 I HN 0.562 nan 8.210 nan 0.000 0.523 82 P HA 0.049 nan 4.420 nan 0.000 0.272 82 P C -0.842 176.305 177.300 -0.256 0.000 1.223 82 P CA -0.203 62.679 63.100 -0.363 0.000 0.784 82 P CB 0.349 31.850 31.700 -0.331 0.000 0.923 83 H N 0.924 119.894 119.070 -0.165 0.000 2.764 83 H HA 0.375 4.928 4.556 -0.005 0.000 0.341 83 H C -0.418 174.880 175.328 -0.051 0.000 1.072 83 H CA 0.058 56.054 56.048 -0.088 0.000 1.444 83 H CB 0.387 30.114 29.762 -0.059 0.000 1.458 83 H HN 0.314 nan 8.280 nan 0.000 0.572 84 S N 3.339 118.836 115.700 -0.339 0.000 2.502 84 S HA 0.472 4.930 4.470 -0.020 0.000 0.304 84 S C -0.411 173.979 174.600 -0.350 0.000 1.097 84 S CA -1.119 56.939 58.200 -0.237 0.000 1.045 84 S CB 1.846 64.867 63.200 -0.299 0.000 1.019 84 S HN 0.614 nan 8.310 nan 0.000 0.481 88 H N 0.051 119.091 119.070 -0.050 0.000 2.877 88 H HA 0.818 5.363 4.556 -0.018 0.000 0.347 88 H C -0.409 175.133 175.328 0.356 0.000 1.042 88 H CA -0.439 55.612 56.048 0.005 0.000 1.276 88 H CB 1.778 31.193 29.762 -0.577 0.000 1.681 88 H HN 0.779 nan 8.280 nan 0.000 0.521 89 R N 3.572 124.439 120.500 0.611 0.000 2.548 89 R HA 0.603 4.931 4.340 -0.020 0.000 0.280 89 R C -1.912 174.466 176.300 0.131 0.000 1.061 89 R CA -0.626 55.689 56.100 0.359 0.000 0.915 89 R CB 1.769 32.163 30.300 0.155 0.000 1.210 89 R HN 0.714 nan 8.270 nan 0.000 0.442 90 I N 2.961 123.448 120.570 -0.138 0.000 2.802 90 I HA 0.493 4.651 4.170 -0.020 0.000 0.298 90 I C -1.086 174.896 176.117 -0.225 0.000 1.176 90 I CA -1.045 60.044 61.300 -0.351 0.000 1.025 90 I CB 2.211 39.656 38.000 -0.925 0.000 1.243 90 I HN 0.640 nan 8.210 nan 0.000 0.424 91 R N 6.853 127.275 120.500 -0.130 0.000 2.387 91 R HA 0.631 4.960 4.340 -0.020 0.000 0.314 91 R C -1.255 174.899 176.300 -0.242 0.000 0.958 91 R CA -0.641 55.329 56.100 -0.216 0.000 0.846 91 R CB 1.777 31.992 30.300 -0.141 0.000 1.147 91 R HN 0.481 nan 8.270 nan 0.000 0.447 92 I N 3.993 124.308 120.570 -0.426 0.000 2.339 92 I HA 0.288 4.446 4.170 -0.020 0.000 0.290 92 I C -0.760 175.113 176.117 -0.407 0.000 0.994 92 I CA -0.701 60.386 61.300 -0.356 0.000 1.191 92 I CB 0.852 38.649 38.000 -0.338 0.000 1.343 92 I HN 0.412 nan 8.210 nan 0.000 0.458 93 Y N 3.761 124.007 120.300 -0.090 0.000 2.419 93 Y HA 0.217 4.755 4.550 -0.020 0.000 0.328 93 Y C 1.293 177.276 175.900 0.140 0.000 1.162 93 Y CA -0.598 57.518 58.100 0.027 0.000 1.174 93 Y CB 1.225 39.721 38.460 0.060 0.000 1.228 93 Y HN 0.566 nan 8.280 nan 0.000 0.473 94 E N 1.186 121.509 120.200 0.205 0.000 2.076 94 E HA -0.023 4.315 4.350 -0.020 0.000 0.190 94 E C 0.209 176.959 176.600 0.249 0.000 0.979 94 E CA 0.613 57.115 56.400 0.171 0.000 0.807 94 E CB 0.346 29.943 29.700 -0.172 0.000 0.761 94 E HN 0.603 nan 8.360 nan 0.000 0.454 95 R N 0.516 121.152 120.500 0.227 0.000 2.782 95 R HA 0.240 4.569 4.340 -0.020 0.000 0.258 95 R C -0.298 176.146 176.300 0.241 0.000 1.055 95 R CA -0.552 55.680 56.100 0.220 0.000 1.065 95 R CB 1.213 31.578 30.300 0.107 0.000 1.172 95 R HN 0.050 nan 8.270 nan 0.000 0.510 96 E N 0.993 121.292 120.200 0.165 0.000 2.397 96 E HA -0.023 4.315 4.350 -0.020 0.000 0.254 96 E C -0.531 176.078 176.600 0.014 0.000 1.231 96 E CA -0.124 56.351 56.400 0.126 0.000 0.954 96 E CB 0.280 30.003 29.700 0.038 0.000 1.024 96 E HN 0.564 nan 8.360 nan 0.000 0.481 97 D N -0.096 120.238 120.400 -0.110 0.000 2.983 97 D HA -0.247 4.381 4.640 -0.020 0.000 0.225 97 D C -0.297 175.813 176.300 -0.316 0.000 1.174 97 D CA 1.059 54.871 54.000 -0.314 0.000 0.831 97 D CB -1.082 39.595 40.800 -0.205 0.000 1.104 97 D HN 0.547 nan 8.370 nan 0.000 0.421 98 Y N -3.585 116.524 120.300 -0.318 0.000 4.929 98 Y HA -0.323 4.215 4.550 -0.019 0.000 0.253 98 Y C 1.300 177.074 175.900 -0.209 0.000 0.946 98 Y CA 0.698 58.358 58.100 -0.734 0.000 1.905 98 Y CB -1.774 36.070 38.460 -1.028 0.000 1.400 98 Y HN 0.240 nan 8.280 nan 0.000 0.531 99 R N 0.993 121.539 120.500 0.076 0.000 2.726 99 R HA 0.507 4.836 4.340 -0.020 0.000 0.272 99 R C 1.391 177.766 176.300 0.125 0.000 1.097 99 R CA 0.750 56.901 56.100 0.085 0.000 1.198 99 R CB 0.050 30.369 30.300 0.031 0.000 1.114 99 R HN 0.528 nan 8.270 nan 0.000 0.550 100 G N 0.582 109.418 108.800 0.060 0.000 2.632 100 G HA2 -0.264 3.685 3.960 -0.020 0.000 0.224 100 G HA3 -0.264 3.685 3.960 -0.020 0.000 0.224 100 G C -0.742 174.111 174.900 -0.078 0.000 1.341 100 G CA -0.450 44.645 45.100 -0.009 0.000 0.880 100 G HN 0.536 nan 8.290 nan 0.000 0.566 101 Q N -0.560 119.068 119.800 -0.286 0.000 2.492 101 Q HA 0.578 4.906 4.340 -0.020 0.000 0.238 101 Q C 0.688 176.365 176.000 -0.539 0.000 1.045 101 Q CA 0.409 55.919 55.803 -0.489 0.000 0.934 101 Q CB 0.966 29.185 28.738 -0.864 0.000 1.276 101 Q HN 0.763 nan 8.270 nan 0.000 0.521 102 M N 0.913 120.292 119.600 -0.368 0.000 2.471 102 M HA 0.489 4.957 4.480 -0.020 0.000 0.284 102 M C -2.008 174.244 176.300 -0.080 0.000 1.203 102 M CA -0.818 54.319 55.300 -0.271 0.000 0.915 102 M CB 2.098 34.411 32.600 -0.479 0.000 1.734 102 M HN 0.555 nan 8.290 nan 0.000 0.485 103 V N 0.417 120.226 119.914 -0.175 0.000 3.040 103 V HA 0.821 4.930 4.120 -0.020 0.000 0.312 103 V C -1.250 174.652 176.094 -0.321 0.000 1.115 103 V CA -0.624 61.522 62.300 -0.258 0.000 0.998 103 V CB 1.971 33.407 31.823 -0.645 0.000 1.042 103 V HN 1.026 nan 8.190 nan 0.000 0.433 104 E N 1.788 121.857 120.200 -0.219 0.000 2.248 104 E HA 0.757 5.095 4.350 -0.020 0.000 0.267 104 E C -1.487 175.055 176.600 -0.097 0.000 0.877 104 E CA -0.864 55.441 56.400 -0.159 0.000 0.759 104 E CB 2.432 32.082 29.700 -0.083 0.000 1.182 104 E HN 1.009 nan 8.360 nan 0.000 0.418 105 I N 2.668 123.192 120.570 -0.076 0.000 2.686 105 I HA 0.467 4.626 4.170 -0.020 0.000 0.295 105 I C -0.358 175.869 176.117 0.183 0.000 1.114 105 I CA -0.397 60.928 61.300 0.041 0.000 1.038 105 I CB 2.403 40.420 38.000 0.029 0.000 1.238 105 I HN 0.698 nan 8.210 nan 0.000 0.420 106 T N 0.232 114.939 114.554 0.255 0.000 3.111 106 T HA 0.340 4.678 4.350 -0.020 0.000 0.284 106 T C -0.056 174.813 174.700 0.282 0.000 0.983 106 T CA -0.172 62.127 62.100 0.332 0.000 0.900 106 T CB -0.195 68.789 68.868 0.193 0.000 1.132 106 T HN 0.647 nan 8.240 nan 0.000 0.531 107 D N 0.658 121.232 120.400 0.290 0.000 2.585 107 D HA 0.414 5.042 4.640 -0.020 0.000 0.254 107 D C -1.127 175.327 176.300 0.256 0.000 1.067 107 D CA -0.531 53.573 54.000 0.172 0.000 1.090 107 D CB 2.135 43.009 40.800 0.124 0.000 1.408 107 D HN 0.027 nan 8.370 nan 0.000 0.554 108 D N 0.067 120.556 120.400 0.149 0.000 2.304 108 D HA 0.191 4.819 4.640 -0.020 0.000 0.247 108 D C -0.443 175.995 176.300 0.229 0.000 1.089 108 D CA 0.005 54.124 54.000 0.199 0.000 0.910 108 D CB 1.241 42.100 40.800 0.099 0.000 1.199 108 D HN 0.100 nan 8.370 nan 0.000 0.426 109 C N 3.373 122.835 119.300 0.270 0.000 2.437 109 C HA 0.291 4.740 4.460 -0.020 0.000 0.307 109 C C -1.677 173.408 174.990 0.159 0.000 1.093 109 C CA -1.831 57.288 59.018 0.168 0.000 1.463 109 C CB 0.297 28.102 27.740 0.108 0.000 1.926 109 C HN 0.432 nan 8.230 nan 0.000 0.420 110 P HA -0.036 nan 4.420 nan 0.000 0.225 110 P C -0.083 177.083 177.300 -0.223 0.000 1.148 110 P CA 1.403 64.320 63.100 -0.305 0.000 0.779 110 P CB -0.033 31.499 31.700 -0.281 0.000 0.780 111 H N -1.238 117.739 119.070 -0.154 0.000 3.275 111 H HA 0.248 4.792 4.556 -0.020 0.000 0.326 111 H C 0.773 175.988 175.328 -0.188 0.000 1.096 111 H CA -0.566 55.398 56.048 -0.140 0.000 1.579 111 H CB 0.399 30.080 29.762 -0.136 0.000 1.834 111 H HN -0.190 nan 8.280 nan 0.000 0.510 112 L N 2.105 123.369 121.223 0.069 0.000 2.023 112 L HA -0.180 4.148 4.340 -0.020 0.000 0.205 112 L C 2.178 179.053 176.870 0.008 0.000 1.073 112 L CA 1.185 55.947 54.840 -0.129 0.000 0.745 112 L CB -0.147 41.775 42.059 -0.229 0.000 0.900 112 L HN 0.496 nan 8.230 nan 0.000 0.435 113 Q N -0.982 119.008 119.800 0.318 0.000 2.500 113 Q HA -0.122 4.207 4.340 -0.020 0.000 0.213 113 Q C 1.031 176.994 176.000 -0.063 0.000 0.974 113 Q CA 1.189 57.142 55.803 0.250 0.000 0.918 113 Q CB -0.442 28.413 28.738 0.196 0.000 0.980 113 Q HN 0.377 nan 8.270 nan 0.000 0.505 114 D N 0.364 120.619 120.400 -0.241 0.000 2.323 114 D HA 0.009 4.638 4.640 -0.020 0.000 0.218 114 D C 1.663 177.798 176.300 -0.275 0.000 0.973 114 D CA 0.509 54.323 54.000 -0.309 0.000 0.890 114 D CB -0.041 40.455 40.800 -0.508 0.000 1.011 114 D HN 0.350 nan 8.370 nan 0.000 0.499 115 R N -0.410 119.836 120.500 -0.423 0.000 2.115 115 R HA -0.045 4.284 4.340 -0.020 0.000 0.226 115 R C 0.204 176.196 176.300 -0.514 0.000 1.100 115 R CA 0.677 56.438 56.100 -0.566 0.000 0.980 115 R CB 0.096 29.862 30.300 -0.889 0.000 0.875 115 R HN -0.051 nan 8.270 nan 0.000 0.445 116 F N -0.697 119.195 119.950 -0.098 0.000 2.410 116 F HA 0.213 4.728 4.527 -0.020 0.000 0.324 116 F C 1.401 177.124 175.800 -0.129 0.000 1.093 116 F CA -1.018 56.881 58.000 -0.168 0.000 1.028 116 F CB 0.465 39.209 39.000 -0.427 0.000 1.309 116 F HN 0.080 nan 8.300 nan 0.000 0.499 117 H N -1.057 118.158 119.070 0.242 0.000 2.556 117 H HA 0.261 4.805 4.556 -0.020 0.000 0.268 117 H C -0.860 174.653 175.328 0.307 0.000 0.996 117 H CA -0.061 56.130 56.048 0.237 0.000 1.157 117 H CB -0.757 29.158 29.762 0.255 0.000 1.355 117 H HN 0.318 nan 8.280 nan 0.000 0.597 118 F N -1.838 118.070 119.950 -0.069 0.000 2.668 118 F HA 0.578 5.093 4.527 -0.020 0.000 0.309 118 F C -0.072 175.632 175.800 -0.159 0.000 1.117 118 F CA -1.184 56.761 58.000 -0.092 0.000 0.951 118 F CB 1.318 40.239 39.000 -0.133 0.000 1.323 118 F HN -0.091 nan 8.300 nan 0.000 0.451 119 S N -1.248 114.288 115.700 -0.273 0.000 2.749 119 S HA 0.325 4.783 4.470 -0.020 0.000 0.246 119 S C -1.047 173.036 174.600 -0.860 0.000 1.023 119 S CA -0.389 57.461 58.200 -0.583 0.000 1.012 119 S CB -0.443 62.628 63.200 -0.214 0.000 0.942 119 S HN 0.558 nan 8.310 nan 0.000 0.531 120 D N 1.685 121.647 120.400 -0.729 0.000 2.308 120 D HA 0.542 5.170 4.640 -0.020 0.000 0.242 120 D C -1.383 174.529 176.300 -0.647 0.000 1.059 120 D CA -0.225 53.473 54.000 -0.504 0.000 0.830 120 D CB 1.077 41.846 40.800 -0.051 0.000 1.161 120 D HN 0.199 nan 8.370 nan 0.000 0.494 121 F N 0.989 120.818 119.950 -0.203 0.000 2.500 121 F HA 0.286 4.802 4.527 -0.018 0.000 0.349 121 F C 0.908 176.477 175.800 -0.386 0.000 1.127 121 F CA -0.635 57.246 58.000 -0.197 0.000 0.998 121 F CB 1.242 40.170 39.000 -0.120 0.000 1.237 121 F HN 0.399 nan 8.300 nan 0.000 0.439 122 H N -0.343 118.872 119.070 0.243 0.000 2.986 122 H HA 0.315 4.859 4.556 -0.019 0.000 0.267 122 H C 0.026 175.580 175.328 0.377 0.000 1.072 122 H CA 0.135 56.383 56.048 0.333 0.000 1.202 122 H CB 0.909 30.832 29.762 0.269 0.000 1.535 122 H HN 0.444 nan 8.280 nan 0.000 0.522 123 S N -0.429 115.416 115.700 0.242 0.000 2.550 123 S HA 0.610 5.068 4.470 -0.020 0.000 0.270 123 S C -1.323 173.312 174.600 0.059 0.000 1.145 123 S CA -0.917 57.515 58.200 0.387 0.000 0.852 123 S CB 1.921 65.399 63.200 0.464 0.000 1.119 123 S HN 0.026 nan 8.310 nan 0.000 0.465 124 F N 0.839 121.159 119.950 0.616 0.000 2.588 124 F HA 0.537 5.053 4.527 -0.019 0.000 0.314 124 F C 0.108 176.186 175.800 0.463 0.000 1.069 124 F CA -0.537 57.692 58.000 0.381 0.000 0.931 124 F CB 2.166 41.216 39.000 0.085 0.000 1.260 124 F HN 0.868 nan 8.300 nan 0.000 0.465 125 H N 2.364 121.627 119.070 0.322 0.000 2.953 125 H HA 0.483 5.028 4.556 -0.018 0.000 0.290 125 H C -1.665 173.730 175.328 0.111 0.000 1.113 125 H CA -0.537 55.604 56.048 0.154 0.000 1.454 125 H CB 1.264 30.952 29.762 -0.123 0.000 1.525 125 H HN 0.420 nan 8.280 nan 0.000 0.505 126 V N 7.397 127.269 119.914 -0.071 0.000 2.397 126 V HA -0.013 4.096 4.120 -0.020 0.000 0.262 126 V C 1.382 177.309 176.094 -0.279 0.000 1.047 126 V CA 0.130 62.340 62.300 -0.151 0.000 1.003 126 V CB 0.691 32.518 31.823 0.007 0.000 1.037 126 V HN 0.855 nan 8.190 nan 0.000 0.480 127 M N 2.601 122.060 119.600 -0.234 0.000 2.357 127 M HA 0.232 4.701 4.480 -0.020 0.000 0.266 127 M C 0.250 176.509 176.300 -0.068 0.000 1.095 127 M CA 1.141 56.327 55.300 -0.190 0.000 1.156 127 M CB 0.248 32.783 32.600 -0.107 0.000 1.365 127 M HN 0.583 nan 8.290 nan 0.000 0.447 128 E N -0.217 119.993 120.200 0.017 0.000 2.304 128 E HA 0.545 4.883 4.350 -0.020 0.000 0.277 128 E C -0.532 176.078 176.600 0.016 0.000 0.898 128 E CA -0.344 56.051 56.400 -0.009 0.000 0.764 128 E CB 2.259 31.953 29.700 -0.010 0.000 1.216 128 E HN 0.336 nan 8.360 nan 0.000 0.419 129 G N 1.128 109.829 108.800 -0.165 0.000 2.746 129 G HA2 -0.217 3.731 3.960 -0.020 0.000 0.685 129 G HA3 -0.217 3.731 3.960 -0.020 0.000 0.685 129 G C -1.485 173.316 174.900 -0.165 0.000 1.350 129 G CA -0.980 43.966 45.100 -0.256 0.000 0.837 129 G HN 0.290 nan 8.290 nan 0.000 0.564 130 Y N -1.150 119.152 120.300 0.003 0.000 2.387 130 Y HA 0.750 5.287 4.550 -0.022 0.000 0.336 130 Y C 0.369 176.205 175.900 -0.106 0.000 1.067 130 Y CA -0.446 57.681 58.100 0.044 0.000 1.114 130 Y CB 1.586 40.018 38.460 -0.047 0.000 1.208 130 Y HN 0.696 nan 8.280 nan 0.000 0.458 131 W N 0.597 121.856 121.300 -0.069 0.000 2.975 131 W HA 0.754 5.405 4.660 -0.016 0.000 0.342 131 W C -1.564 174.765 176.519 -0.316 0.000 1.168 131 W CA -1.013 56.202 57.345 -0.216 0.000 1.141 131 W CB 1.229 30.544 29.460 -0.242 0.000 1.445 131 W HN 0.074 nan 8.180 nan 0.000 0.560 132 V N 3.285 123.113 119.914 -0.143 0.000 2.409 132 V HA 0.365 4.473 4.120 -0.020 0.000 0.291 132 V C -0.754 175.116 176.094 -0.373 0.000 1.020 132 V CA -0.980 61.103 62.300 -0.362 0.000 0.848 132 V CB 1.030 32.528 31.823 -0.542 0.000 0.990 132 V HN 0.395 nan 8.190 nan 0.000 0.430 133 L N 6.312 127.277 121.223 -0.429 0.000 2.292 133 L HA 0.608 4.936 4.340 -0.020 0.000 0.284 133 L C -1.038 175.622 176.870 -0.350 0.000 1.065 133 L CA 0.317 54.945 54.840 -0.354 0.000 0.806 133 L CB 0.723 42.462 42.059 -0.534 0.000 1.175 133 L HN 0.536 nan 8.230 nan 0.000 0.431 134 Y N 2.318 122.632 120.300 0.023 0.000 2.549 134 Y HA 0.290 4.827 4.550 -0.020 0.000 0.339 134 Y C 1.115 177.082 175.900 0.112 0.000 1.053 134 Y CA -0.408 57.726 58.100 0.057 0.000 1.105 134 Y CB 1.577 40.108 38.460 0.119 0.000 1.258 134 Y HN 0.735 nan 8.280 nan 0.000 0.478 135 E N 1.229 121.603 120.200 0.290 0.000 2.216 135 E HA 0.018 4.356 4.350 -0.020 0.000 0.192 135 E C -0.461 176.266 176.600 0.211 0.000 0.988 135 E CA 0.876 57.443 56.400 0.279 0.000 0.834 135 E CB 0.323 30.187 29.700 0.274 0.000 0.772 135 E HN 0.599 nan 8.360 nan 0.000 0.479 136 M N 1.062 120.766 119.600 0.173 0.000 2.572 136 M HA 0.407 4.875 4.480 -0.020 0.000 0.299 136 M C -2.481 173.785 176.300 -0.057 0.000 1.205 136 M CA -2.636 52.701 55.300 0.061 0.000 0.876 136 M CB 2.338 34.962 32.600 0.039 0.000 1.728 136 M HN -0.225 nan 8.290 nan 0.000 0.458 137 P HA -0.014 nan 4.420 nan 0.000 0.269 137 P C -0.815 176.209 177.300 -0.459 0.000 1.211 137 P CA 0.600 63.411 63.100 -0.482 0.000 0.781 137 P CB 0.137 31.176 31.700 -1.101 0.000 0.877 138 N N -1.014 117.294 118.700 -0.654 0.000 2.818 138 N HA -0.223 4.505 4.740 -0.020 0.000 0.250 138 N C -0.851 174.161 175.510 -0.828 0.000 1.108 138 N CA 0.539 53.098 53.050 -0.818 0.000 0.745 138 N CB -2.231 35.985 38.487 -0.453 0.000 1.104 138 N HN 0.414 nan 8.380 nan 0.000 0.557 139 Y N -2.905 117.113 120.300 -0.470 0.000 3.178 139 Y HA -0.289 4.250 4.550 -0.018 0.000 0.200 139 Y C 0.161 175.645 175.900 -0.694 0.000 1.427 139 Y CA 0.339 57.763 58.100 -1.128 0.000 1.250 139 Y CB -2.044 35.829 38.460 -0.978 0.000 1.421 139 Y HN 0.227 nan 8.280 nan 0.000 0.506 140 R N -0.162 120.212 120.500 -0.209 0.000 2.744 140 R HA 0.826 5.155 4.340 -0.020 0.000 0.279 140 R C 0.830 177.231 176.300 0.168 0.000 0.977 140 R CA -0.428 55.679 56.100 0.012 0.000 0.906 140 R CB 2.015 32.293 30.300 -0.037 0.000 1.197 140 R HN 0.756 nan 8.270 nan 0.000 0.463 141 G N 1.637 110.576 108.800 0.232 0.000 2.472 141 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.205 141 G HA3 -0.205 3.743 3.960 -0.020 0.000 0.205 141 G C -0.981 174.123 174.900 0.340 0.000 1.270 141 G CA -0.862 44.407 45.100 0.282 0.000 0.974 141 G HN 0.487 nan 8.290 nan 0.000 0.542 142 R N 0.457 121.094 120.500 0.229 0.000 2.641 142 R HA 0.501 4.830 4.340 -0.020 0.000 0.269 142 R C 0.256 176.328 176.300 -0.381 0.000 1.074 142 R CA 0.221 56.275 56.100 -0.076 0.000 1.133 142 R CB 0.393 30.601 30.300 -0.153 0.000 1.029 142 R HN 0.619 nan 8.270 nan 0.000 0.488 143 Q N 1.472 120.877 119.800 -0.659 0.000 2.377 143 Q HA 0.411 4.739 4.340 -0.020 0.000 0.271 143 Q C -1.518 173.911 176.000 -0.952 0.000 1.077 143 Q CA -0.746 54.609 55.803 -0.747 0.000 0.820 143 Q CB 2.308 30.813 28.738 -0.389 0.000 1.347 143 Q HN 0.455 nan 8.270 nan 0.000 0.444 144 Y N 0.696 120.851 120.300 -0.242 0.000 2.331 144 Y HA 0.239 4.777 4.550 -0.020 0.000 0.326 144 Y C -0.568 175.210 175.900 -0.203 0.000 1.020 144 Y CA -0.951 57.071 58.100 -0.131 0.000 1.136 144 Y CB 1.189 39.639 38.460 -0.017 0.000 1.157 144 Y HN 0.465 nan 8.280 nan 0.000 0.444 145 L N 5.472 126.721 121.223 0.044 0.000 2.462 145 L HA 0.316 4.644 4.340 -0.020 0.000 0.272 145 L C -1.150 175.736 176.870 0.027 0.000 1.166 145 L CA 0.247 55.099 54.840 0.019 0.000 0.880 145 L CB 0.311 42.441 42.059 0.119 0.000 1.142 145 L HN 0.723 nan 8.230 nan 0.000 0.473 146 L N 6.793 127.990 121.223 -0.044 0.000 2.319 146 L HA 0.501 4.830 4.340 -0.020 0.000 0.281 146 L C 0.201 177.123 176.870 0.086 0.000 1.005 146 L CA -0.468 54.308 54.840 -0.106 0.000 0.828 146 L CB 1.636 43.479 42.059 -0.360 0.000 1.227 146 L HN 0.676 nan 8.230 nan 0.000 0.415 147 R N 2.896 123.496 120.500 0.167 0.000 2.782 147 R HA 0.533 4.861 4.340 -0.020 0.000 0.258 147 R C -2.487 173.772 176.300 -0.069 0.000 1.055 147 R CA -2.038 54.024 56.100 -0.063 0.000 1.065 147 R CB 0.755 31.119 30.300 0.106 0.000 1.172 147 R HN 0.244 nan 8.270 nan 0.000 0.510 148 P HA 0.048 nan 4.420 nan 0.000 0.264 148 P C -0.211 177.060 177.300 -0.049 0.000 1.183 148 P CA 0.812 63.817 63.100 -0.159 0.000 0.763 148 P CB 0.615 32.188 31.700 -0.212 0.000 0.807 149 G N 1.939 110.718 108.800 -0.035 0.000 2.302 149 G HA2 0.039 3.987 3.960 -0.020 0.000 0.276 149 G HA3 0.039 3.987 3.960 -0.020 0.000 0.276 149 G C -1.782 173.148 174.900 0.050 0.000 1.316 149 G CA -0.701 44.383 45.100 -0.027 0.000 0.988 149 G HN 0.433 nan 8.290 nan 0.000 0.479 150 E N -0.576 119.589 120.200 -0.059 0.000 2.238 150 E HA 0.599 4.938 4.350 -0.020 0.000 0.267 150 E C -1.814 174.645 176.600 -0.236 0.000 0.887 150 E CA -0.658 55.830 56.400 0.146 0.000 0.769 150 E CB 2.540 32.385 29.700 0.242 0.000 1.187 150 E HN 0.426 nan 8.360 nan 0.000 0.416 151 Y N 0.765 121.343 120.300 0.462 0.000 2.373 151 Y HA 0.284 4.821 4.550 -0.021 0.000 0.327 151 Y C 0.838 176.997 175.900 0.432 0.000 1.036 151 Y CA -0.619 57.761 58.100 0.466 0.000 1.265 151 Y CB 1.337 40.252 38.460 0.757 0.000 1.108 151 Y HN 0.398 nan 8.280 nan 0.000 0.471 152 R N 1.305 121.929 120.500 0.206 0.000 2.161 152 R HA 0.239 4.568 4.340 -0.020 0.000 0.213 152 R C 0.158 176.505 176.300 0.079 0.000 1.055 152 R CA 0.719 56.822 56.100 0.004 0.000 0.996 152 R CB 0.411 30.554 30.300 -0.260 0.000 0.901 152 R HN 0.533 nan 8.270 nan 0.000 0.456 153 R N -1.212 119.305 120.500 0.029 0.000 2.869 153 R HA 0.144 4.473 4.340 -0.020 0.000 0.263 153 R C 0.122 176.085 176.300 -0.562 0.000 1.066 153 R CA -0.710 55.311 56.100 -0.132 0.000 0.960 153 R CB 0.414 30.548 30.300 -0.276 0.000 1.221 153 R HN -0.022 nan 8.270 nan 0.000 0.474 154 Y N -0.883 118.989 120.300 -0.714 0.000 2.403 154 Y HA -0.070 4.468 4.550 -0.020 0.000 0.291 154 Y C 1.540 176.665 175.900 -1.292 0.000 1.143 154 Y CA 1.301 58.376 58.100 -1.708 0.000 1.257 154 Y CB -0.642 37.432 38.460 -0.642 0.000 0.984 154 Y HN 0.602 nan 8.280 nan 0.000 0.550 155 H N 0.404 118.808 119.070 -1.109 0.000 2.489 155 H HA -0.090 4.455 4.556 -0.020 0.000 0.293 155 H C 1.151 176.249 175.328 -0.384 0.000 1.066 155 H CA 1.719 57.382 56.048 -0.641 0.000 1.305 155 H CB -0.195 29.248 29.762 -0.533 0.000 1.386 155 H HN 0.437 nan 8.280 nan 0.000 0.551 156 D N -0.836 119.421 120.400 -0.239 0.000 2.277 156 D HA -0.079 4.550 4.640 -0.020 0.000 0.208 156 D C 1.001 177.539 176.300 0.397 0.000 0.962 156 D CA 0.598 54.663 54.000 0.108 0.000 0.865 156 D CB -0.255 40.700 40.800 0.258 0.000 0.939 156 D HN 0.703 nan 8.370 nan 0.000 0.510 157 W N -0.527 120.897 121.300 0.207 0.000 3.067 157 W HA 0.537 5.185 4.660 -0.019 0.000 0.417 157 W C 1.001 177.485 176.519 -0.059 0.000 1.029 157 W CA -0.419 56.953 57.345 0.044 0.000 1.992 157 W CB -0.379 28.931 29.460 -0.249 0.000 1.122 157 W HN -0.024 nan 8.180 nan 0.000 0.681 158 G N 0.533 109.329 108.800 -0.006 0.000 2.148 158 G HA2 -0.103 3.845 3.960 -0.020 0.000 0.254 158 G HA3 -0.103 3.845 3.960 -0.020 0.000 0.254 158 G C 0.419 175.222 174.900 -0.162 0.000 0.981 158 G CA -0.087 45.008 45.100 -0.007 0.000 0.670 158 G HN 0.959 nan 8.290 nan 0.000 0.528 159 A N -0.653 121.880 122.820 -0.479 0.000 2.328 159 A HA 0.769 5.078 4.320 -0.020 0.000 0.284 159 A C 0.967 178.456 177.584 -0.158 0.000 1.160 159 A CA 0.558 52.343 52.037 -0.419 0.000 0.818 159 A CB 0.748 19.453 19.000 -0.492 0.000 1.087 159 A HN 0.919 nan 8.150 nan 0.000 0.504 160 M N 2.014 121.589 119.600 -0.042 0.000 2.618 160 M HA 0.114 4.582 4.480 -0.020 0.000 0.240 160 M C 0.163 176.447 176.300 -0.025 0.000 1.123 160 M CA 0.586 55.875 55.300 -0.019 0.000 1.060 160 M CB -0.745 31.873 32.600 0.031 0.000 1.535 160 M HN 0.907 nan 8.290 nan 0.000 0.507 161 N N -1.829 116.772 118.700 -0.165 0.000 2.859 161 N HA 0.443 5.171 4.740 -0.020 0.000 0.250 161 N C -0.742 174.394 175.510 -0.624 0.000 1.341 161 N CA -0.165 52.601 53.050 -0.473 0.000 0.881 161 N CB 0.613 39.026 38.487 -0.123 0.000 1.516 161 N HN -0.087 nan 8.380 nan 0.000 0.503 162 A N 1.014 123.401 122.820 -0.721 0.000 2.310 162 A HA 0.224 4.532 4.320 -0.020 0.000 0.230 162 A C 0.189 177.872 177.584 0.165 0.000 1.294 162 A CA -0.100 51.829 52.037 -0.180 0.000 0.898 162 A CB -0.467 18.521 19.000 -0.020 0.000 0.917 162 A HN 0.425 nan 8.150 nan 0.000 0.491 163 R N 0.542 121.140 120.500 0.164 0.000 2.267 163 R HA 0.375 4.703 4.340 -0.020 0.000 0.319 163 R C -0.637 175.849 176.300 0.310 0.000 1.067 163 R CA 0.147 56.380 56.100 0.221 0.000 0.936 163 R CB 0.912 31.328 30.300 0.192 0.000 1.006 163 R HN 0.384 nan 8.270 nan 0.000 0.452 164 V N -0.111 119.978 119.914 0.292 0.000 2.808 164 V HA 0.817 4.925 4.120 -0.020 0.000 0.308 164 V C 0.110 176.363 176.094 0.264 0.000 1.099 164 V CA -0.351 62.122 62.300 0.288 0.000 0.920 164 V CB 2.067 34.069 31.823 0.299 0.000 1.014 164 V HN 0.734 nan 8.190 nan 0.000 0.425 165 G N 2.638 111.563 108.800 0.209 0.000 2.535 165 G HA2 0.549 4.497 3.960 -0.020 0.000 0.191 165 G HA3 0.549 4.497 3.960 -0.020 0.000 0.191 165 G C 0.277 175.235 174.900 0.097 0.000 1.242 165 G CA 0.641 45.839 45.100 0.165 0.000 0.797 165 G HN 1.528 nan 8.290 nan 0.000 0.863 166 S N -0.790 114.990 115.700 0.133 0.000 2.638 166 S HA 0.838 5.297 4.470 -0.020 0.000 0.274 166 S C -1.817 172.967 174.600 0.306 0.000 1.157 166 S CA -0.748 57.549 58.200 0.162 0.000 0.826 166 S CB 2.657 65.864 63.200 0.011 0.000 1.139 166 S HN 0.486 nan 8.310 nan 0.000 0.474 167 L N 0.962 122.414 121.223 0.383 0.000 2.466 167 L HA 0.870 5.198 4.340 -0.020 0.000 0.258 167 L C -1.403 175.688 176.870 0.367 0.000 0.973 167 L CA -0.366 54.659 54.840 0.308 0.000 0.826 167 L CB 2.264 44.382 42.059 0.100 0.000 1.372 167 L HN 1.149 nan 8.230 nan 0.000 0.409 168 R N 1.794 122.434 120.500 0.233 0.000 2.604 168 R HA 0.702 5.030 4.340 -0.020 0.000 0.270 168 R C -1.572 174.600 176.300 -0.213 0.000 1.052 168 R CA -0.792 55.280 56.100 -0.047 0.000 0.902 168 R CB 1.284 31.306 30.300 -0.464 0.000 1.233 168 R HN 0.501 nan 8.270 nan 0.000 0.455 169 R N 2.745 122.904 120.500 -0.568 0.000 2.298 169 R HA 0.350 4.678 4.340 -0.020 0.000 0.310 169 R C -0.109 175.759 176.300 -0.721 0.000 1.068 169 R CA -0.406 55.011 56.100 -1.138 0.000 0.957 169 R CB 0.705 30.007 30.300 -1.663 0.000 1.003 169 R HN 0.512 nan 8.270 nan 0.000 0.454 170 I N 4.176 124.381 120.570 -0.609 0.000 2.471 170 I HA -0.047 4.112 4.170 -0.020 0.000 0.286 170 I C 1.020 176.999 176.117 -0.231 0.000 1.079 170 I CA 0.684 61.743 61.300 -0.402 0.000 1.398 170 I CB 0.690 38.445 38.000 -0.409 0.000 1.403 170 I HN 0.706 nan 8.210 nan 0.000 0.530 171 M N 3.127 122.671 119.600 -0.094 0.000 2.199 171 M HA 0.264 4.732 4.480 -0.020 0.000 0.191 171 M C -0.635 175.681 176.300 0.026 0.000 1.744 171 M CA 0.256 55.508 55.300 -0.079 0.000 1.005 171 M CB 1.193 33.726 32.600 -0.112 0.000 1.478 171 M HN 0.500 nan 8.290 nan 0.000 0.585 172 D N -0.713 119.750 120.400 0.104 0.000 2.954 172 D HA 0.131 4.759 4.640 -0.020 0.000 0.260 172 D C -2.161 174.231 176.300 0.154 0.000 1.072 172 D CA -0.279 53.810 54.000 0.148 0.000 0.735 172 D CB 1.394 42.258 40.800 0.107 0.000 1.934 172 D HN 0.036 nan 8.370 nan 0.000 0.458 173 F N 4.948 124.961 119.950 0.104 0.000 2.303 173 F HA 0.508 5.025 4.527 -0.018 0.000 0.368 173 F C -0.647 175.254 175.800 0.170 0.000 1.105 173 F CA 0.222 58.265 58.000 0.071 0.000 1.153 173 F CB -0.228 38.814 39.000 0.069 0.000 1.362 173 F HN 0.419 nan 8.300 nan 0.000 0.511 174 Y N 0.000 119.959 120.300 -0.569 0.000 2.660 174 Y HA 0.000 4.537 4.550 -0.022 0.000 0.201 174 Y CA 0.000 57.864 58.100 -0.393 0.000 1.940 174 Y CB 0.000 38.258 38.460 -0.337 0.000 1.050 174 Y HN 0.000 nan 8.280 nan 0.000 0.758