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 2uum_1_L DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GNAYTSTRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI ASYFDRACAA VS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.024 176.300 -0.461 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.381 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 F N 0.886 120.851 119.950 0.024 0.000 2.522 2 F HA 0.728 5.255 4.527 -0.000 0.000 0.324 2 F C -0.065 175.759 175.800 0.040 0.000 1.077 2 F CA -0.220 57.801 58.000 0.034 0.000 0.944 2 F CB 1.399 40.417 39.000 0.030 0.000 1.175 2 F HN 0.773 nan 8.300 nan 0.000 0.468 3 D N 0.377 120.941 120.400 0.272 0.000 2.440 3 D HA 0.517 5.157 4.640 -0.000 0.000 0.258 3 D C 0.818 177.185 176.300 0.112 0.000 1.092 3 D CA -0.629 53.474 54.000 0.172 0.000 1.016 3 D CB 0.722 41.633 40.800 0.184 0.000 1.141 3 D HN 0.524 nan 8.370 nan 0.000 0.552 4 A N -0.521 122.275 122.820 -0.041 0.000 1.978 4 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 4 A C 1.897 179.358 177.584 -0.204 0.000 1.170 4 A CA 1.096 53.026 52.037 -0.177 0.000 0.636 4 A CB -1.100 17.699 19.000 -0.336 0.000 0.810 4 A HN 0.553 nan 8.150 nan 0.000 0.448 5 F N 0.496 120.456 119.950 0.016 0.000 2.074 5 F HA -0.134 4.393 4.527 -0.000 0.000 0.293 5 F C 3.016 178.820 175.800 0.007 0.000 1.116 5 F CA 1.794 59.798 58.000 0.007 0.000 1.212 5 F CB -0.836 38.170 39.000 0.010 0.000 0.998 5 F HN 0.318 nan 8.300 nan 0.000 0.471 6 T N -1.689 113.024 114.554 0.266 0.000 3.007 6 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 6 T C 1.761 176.466 174.700 0.008 0.000 1.107 6 T CA 1.116 63.330 62.100 0.190 0.000 1.118 6 T CB -0.262 68.780 68.868 0.290 0.000 0.889 6 T HN -0.010 nan 8.240 nan 0.000 0.506 7 K N 1.581 121.930 120.400 -0.086 0.000 2.026 7 K HA 0.002 4.322 4.320 -0.000 0.000 0.208 7 K C 2.065 178.483 176.600 -0.303 0.000 1.048 7 K CA 1.562 57.595 56.287 -0.424 0.000 0.929 7 K CB -1.053 31.315 32.500 -0.221 0.000 0.713 7 K HN 0.321 nan 8.250 nan 0.000 0.439 8 V N 0.060 119.895 119.914 -0.131 0.000 2.358 8 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 8 V C 2.350 178.403 176.094 -0.067 0.000 1.047 8 V CA 1.575 63.823 62.300 -0.087 0.000 1.035 8 V CB -0.343 31.458 31.823 -0.036 0.000 0.658 8 V HN 0.140 nan 8.190 nan 0.000 0.452 9 V N 0.869 120.768 119.914 -0.026 0.000 2.252 9 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 9 V C 2.829 178.900 176.094 -0.038 0.000 1.056 9 V CA 2.626 64.924 62.300 -0.005 0.000 1.022 9 V CB -0.918 30.930 31.823 0.041 0.000 0.641 9 V HN 0.759 nan 8.190 nan 0.000 0.445 10 S N -0.692 114.950 115.700 -0.097 0.000 2.383 10 S HA -0.323 4.147 4.470 -0.000 0.000 0.229 10 S C 1.950 176.490 174.600 -0.100 0.000 1.030 10 S CA 2.105 60.246 58.200 -0.098 0.000 1.002 10 S CB -0.409 62.658 63.200 -0.222 0.000 0.829 10 S HN 0.706 nan 8.310 nan 0.000 0.467 11 Q N 0.646 120.361 119.800 -0.141 0.000 2.079 11 Q HA 0.125 4.465 4.340 -0.000 0.000 0.200 11 Q C 2.652 178.620 176.000 -0.053 0.000 0.974 11 Q CA 1.392 57.137 55.803 -0.097 0.000 0.840 11 Q CB -0.504 28.170 28.738 -0.106 0.000 0.898 11 Q HN 0.781 nan 8.270 nan 0.000 0.430 12 A N 0.956 123.750 122.820 -0.044 0.000 1.933 12 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 12 A C 1.663 179.239 177.584 -0.012 0.000 1.175 12 A CA 1.881 53.904 52.037 -0.022 0.000 0.628 12 A CB -0.577 18.415 19.000 -0.013 0.000 0.814 12 A HN 0.419 nan 8.150 nan 0.000 0.444 13 D N -0.538 119.857 120.400 -0.010 0.000 2.117 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 13 D C 2.122 178.423 176.300 0.002 0.000 0.982 13 D CA 2.219 56.220 54.000 0.001 0.000 0.828 13 D CB -0.170 40.637 40.800 0.012 0.000 0.967 13 D HN 0.467 nan 8.370 nan 0.000 0.464 14 T N -2.343 112.209 114.554 -0.003 0.000 2.977 14 T HA -0.079 4.271 4.350 -0.000 0.000 0.271 14 T C 1.832 176.531 174.700 -0.002 0.000 1.105 14 T CA 0.630 62.730 62.100 0.001 0.000 1.116 14 T CB -0.264 68.604 68.868 0.000 0.000 0.878 14 T HN 0.112 nan 8.240 nan 0.000 0.509 15 R N 0.266 120.762 120.500 -0.005 0.000 2.312 15 R HA 0.310 4.650 4.340 -0.000 0.000 0.205 15 R C 1.919 178.218 176.300 -0.002 0.000 0.904 15 R CA 0.368 56.465 56.100 -0.005 0.000 1.052 15 R CB -0.020 30.275 30.300 -0.008 0.000 1.014 15 R HN 0.549 nan 8.270 nan 0.000 0.503 16 G N 1.849 110.649 108.800 -0.000 0.000 2.168 16 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 16 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 16 G C -0.129 174.771 174.900 0.000 0.000 0.997 16 G CA 0.535 45.636 45.100 0.001 0.000 0.708 16 G HN 0.387 nan 8.290 nan 0.000 0.520 17 E N -0.451 119.748 120.200 -0.001 0.000 2.250 17 E HA 0.671 5.021 4.350 -0.000 0.000 0.269 17 E C 1.167 177.767 176.600 -0.000 0.000 1.018 17 E CA -0.814 55.586 56.400 -0.001 0.000 0.873 17 E CB 0.619 30.317 29.700 -0.003 0.000 1.134 17 E HN 0.360 nan 8.360 nan 0.000 0.403 18 M N 1.621 121.221 119.600 0.001 0.000 2.267 18 M HA 0.302 4.782 4.480 -0.000 0.000 0.303 18 M C -0.102 176.199 176.300 0.003 0.000 1.164 18 M CA -0.581 54.721 55.300 0.003 0.000 1.060 18 M CB 0.396 32.998 32.600 0.003 0.000 1.455 18 M HN 0.255 nan 8.290 nan 0.000 0.483 19 L N 1.379 122.606 121.223 0.006 0.000 2.426 19 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 19 L C 0.798 177.671 176.870 0.005 0.000 1.169 19 L CA -0.417 54.427 54.840 0.007 0.000 0.836 19 L CB 0.747 42.815 42.059 0.015 0.000 1.112 19 L HN 0.855 nan 8.230 nan 0.000 0.465 20 S N -0.325 115.376 115.700 0.002 0.000 2.572 20 S HA 0.027 4.497 4.470 -0.000 0.000 0.279 20 S C 1.273 175.875 174.600 0.004 0.000 1.341 20 S CA -0.148 58.053 58.200 0.002 0.000 1.043 20 S CB 1.240 64.439 63.200 -0.001 0.000 0.887 20 S HN 0.802 nan 8.310 nan 0.000 0.516 21 T N 0.120 114.676 114.554 0.004 0.000 2.881 21 T HA -0.080 4.270 4.350 -0.000 0.000 0.270 21 T C 1.926 176.629 174.700 0.006 0.000 1.068 21 T CA 0.979 63.083 62.100 0.006 0.000 1.131 21 T CB -0.909 67.962 68.868 0.005 0.000 0.871 21 T HN 0.907 nan 8.240 nan 0.000 0.479 22 A N 2.008 124.829 122.820 0.002 0.000 1.865 22 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 22 A C 2.483 180.067 177.584 0.000 0.000 1.191 22 A CA 1.893 53.930 52.037 0.000 0.000 0.623 22 A CB -0.980 18.019 19.000 -0.003 0.000 0.826 22 A HN 0.655 nan 8.150 nan 0.000 0.444 23 Q N -0.639 119.161 119.800 0.000 0.000 2.124 23 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 23 Q C 2.043 178.050 176.000 0.012 0.000 0.977 23 Q CA 1.486 57.289 55.803 0.001 0.000 0.850 23 Q CB -0.328 28.410 28.738 0.000 0.000 0.901 23 Q HN 0.764 nan 8.270 nan 0.000 0.429 24 I N 0.788 121.370 120.570 0.020 0.000 2.252 24 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 24 I C 1.467 177.603 176.117 0.031 0.000 1.102 24 I CA 0.908 62.229 61.300 0.035 0.000 1.385 24 I CB -0.295 37.724 38.000 0.032 0.000 1.064 24 I HN 0.141 nan 8.210 nan 0.000 0.414 25 D N 1.354 121.764 120.400 0.017 0.000 2.144 25 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 25 D C 2.268 178.572 176.300 0.007 0.000 0.984 25 D CA 1.499 55.507 54.000 0.013 0.000 0.834 25 D CB -0.190 40.614 40.800 0.007 0.000 0.955 25 D HN 0.316 nan 8.370 nan 0.000 0.465 26 A N 0.606 123.426 122.820 -0.001 0.000 1.917 26 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 26 A C 2.374 179.942 177.584 -0.025 0.000 1.182 26 A CA 1.170 53.198 52.037 -0.015 0.000 0.633 26 A CB -0.809 18.178 19.000 -0.023 0.000 0.819 26 A HN 0.238 nan 8.150 nan 0.000 0.448 27 L N -1.126 120.090 121.223 -0.011 0.000 2.072 27 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 27 L C 2.850 179.740 176.870 0.033 0.000 1.079 27 L CA 1.214 56.043 54.840 -0.018 0.000 0.752 27 L CB -0.466 41.632 42.059 0.064 0.000 0.906 27 L HN 0.317 nan 8.230 nan 0.000 0.436 28 S N -0.717 115.016 115.700 0.055 0.000 2.387 28 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 28 S C 1.993 176.608 174.600 0.025 0.000 1.035 28 S CA 1.271 59.502 58.200 0.052 0.000 1.014 28 S CB -0.190 63.033 63.200 0.038 0.000 0.836 28 S HN 0.378 nan 8.310 nan 0.000 0.466 29 Q N 0.422 120.225 119.800 0.006 0.000 2.050 29 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 29 Q C 2.148 178.138 176.000 -0.017 0.000 0.980 29 Q CA 1.174 56.973 55.803 -0.006 0.000 0.840 29 Q CB -0.422 28.308 28.738 -0.013 0.000 0.898 29 Q HN 0.519 nan 8.270 nan 0.000 0.424 30 M N -0.089 119.488 119.600 -0.038 0.000 2.202 30 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 30 M C 1.880 178.155 176.300 -0.042 0.000 1.063 30 M CA 1.087 56.348 55.300 -0.066 0.000 1.097 30 M CB 0.020 32.535 32.600 -0.142 0.000 1.382 30 M HN 0.026 nan 8.290 nan 0.000 0.413 31 V N 0.465 120.379 119.914 0.001 0.000 2.453 31 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 31 V C 2.568 178.677 176.094 0.025 0.000 1.048 31 V CA 1.654 63.982 62.300 0.047 0.000 1.049 31 V CB -1.068 30.819 31.823 0.107 0.000 0.672 31 V HN 0.607 nan 8.190 nan 0.000 0.457 32 A N -0.817 122.013 122.820 0.016 0.000 2.067 32 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 32 A C 1.914 179.501 177.584 0.005 0.000 1.158 32 A CA 1.303 53.347 52.037 0.012 0.000 0.661 32 A CB -0.249 18.757 19.000 0.009 0.000 0.801 32 A HN 0.619 nan 8.150 nan 0.000 0.452 33 E N -0.262 119.937 120.200 -0.001 0.000 2.548 33 E HA 0.017 4.367 4.350 -0.000 0.000 0.206 33 E C 1.474 178.071 176.600 -0.005 0.000 1.005 33 E CA 0.486 56.884 56.400 -0.003 0.000 0.951 33 E CB 0.256 29.951 29.700 -0.008 0.000 1.035 33 E HN 0.724 nan 8.360 nan 0.000 0.470 34 S N 0.233 115.930 115.700 -0.006 0.000 2.428 34 S HA -0.118 4.352 4.470 -0.000 0.000 0.230 34 S C 1.515 176.112 174.600 -0.005 0.000 1.014 34 S CA 0.863 59.054 58.200 -0.016 0.000 0.957 34 S CB -0.283 62.909 63.200 -0.015 0.000 0.784 34 S HN 0.247 nan 8.310 nan 0.000 0.499 35 N N 1.534 120.238 118.700 0.006 0.000 2.188 35 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 35 N C 1.795 177.317 175.510 0.021 0.000 1.018 35 N CA 1.213 54.272 53.050 0.016 0.000 0.858 35 N CB -0.106 38.391 38.487 0.017 0.000 0.989 35 N HN 0.505 nan 8.380 nan 0.000 0.426 36 K N 0.778 121.188 120.400 0.017 0.000 2.097 36 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 36 K C 2.068 178.687 176.600 0.032 0.000 1.050 36 K CA 0.630 56.931 56.287 0.023 0.000 0.938 36 K CB -0.063 32.447 32.500 0.017 0.000 0.718 36 K HN 0.149 nan 8.250 nan 0.000 0.442 37 R N 1.439 121.953 120.500 0.023 0.000 2.083 37 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 37 R C 2.186 178.521 176.300 0.058 0.000 1.137 37 R CA 1.269 57.389 56.100 0.032 0.000 0.951 37 R CB -0.250 30.047 30.300 -0.005 0.000 0.851 37 R HN 0.117 nan 8.270 nan 0.000 0.434 38 L N 0.542 121.794 121.223 0.048 0.000 2.093 38 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 38 L C 2.130 179.056 176.870 0.094 0.000 1.085 38 L CA 1.113 56.006 54.840 0.089 0.000 0.755 38 L CB -0.523 41.581 42.059 0.074 0.000 0.904 38 L HN 0.249 nan 8.230 nan 0.000 0.435 39 D N -0.022 120.418 120.400 0.066 0.000 2.123 39 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 39 D C 2.260 178.601 176.300 0.069 0.000 0.992 39 D CA 1.912 55.948 54.000 0.060 0.000 0.833 39 D CB -0.113 40.713 40.800 0.045 0.000 0.954 39 D HN 0.331 nan 8.370 nan 0.000 0.455 40 V N -0.702 119.258 119.914 0.076 0.000 2.427 40 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 40 V C 2.338 178.495 176.094 0.105 0.000 1.051 40 V CA 1.242 63.594 62.300 0.088 0.000 1.048 40 V CB -0.715 31.165 31.823 0.095 0.000 0.666 40 V HN 0.000 nan 8.190 nan 0.000 0.456 41 V N 1.806 121.796 119.914 0.126 0.000 2.270 41 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 41 V C 2.699 178.853 176.094 0.101 0.000 1.043 41 V CA 2.750 65.135 62.300 0.142 0.000 1.014 41 V CB -1.219 30.741 31.823 0.229 0.000 0.645 41 V HN 0.753 nan 8.190 nan 0.000 0.447 42 N N 0.349 119.106 118.700 0.096 0.000 2.104 42 N HA -0.200 4.540 4.740 -0.000 0.000 0.190 42 N C 1.961 177.502 175.510 0.051 0.000 1.024 42 N CA 1.779 54.869 53.050 0.067 0.000 0.853 42 N CB -0.207 38.319 38.487 0.065 0.000 1.008 42 N HN 0.370 nan 8.380 nan 0.000 0.424 43 R N -0.321 120.212 120.500 0.055 0.000 2.075 43 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 43 R C 2.257 178.585 176.300 0.046 0.000 1.126 43 R CA 1.301 57.428 56.100 0.045 0.000 0.963 43 R CB -0.293 30.034 30.300 0.045 0.000 0.858 43 R HN 0.342 nan 8.270 nan 0.000 0.435 44 I N -0.017 120.590 120.570 0.062 0.000 2.163 44 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 44 I C 2.127 178.269 176.117 0.043 0.000 1.081 44 I CA 1.383 62.724 61.300 0.069 0.000 1.353 44 I CB -0.427 37.638 38.000 0.108 0.000 1.054 44 I HN 0.159 nan 8.210 nan 0.000 0.407 45 T N 0.077 114.649 114.554 0.030 0.000 2.665 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 45 T C 1.991 176.695 174.700 0.008 0.000 1.035 45 T CA 1.881 63.984 62.100 0.006 0.000 1.151 45 T CB -0.254 68.614 68.868 -0.000 0.000 0.862 45 T HN 0.247 nan 8.240 nan 0.000 0.438 46 S N 1.277 116.987 115.700 0.017 0.000 2.500 46 S HA -0.021 4.449 4.470 -0.000 0.000 0.239 46 S C 1.371 175.978 174.600 0.013 0.000 0.989 46 S CA 0.783 58.991 58.200 0.014 0.000 0.951 46 S CB -0.268 62.943 63.200 0.019 0.000 0.759 46 S HN 0.565 nan 8.310 nan 0.000 0.523 47 N N -0.086 118.624 118.700 0.016 0.000 2.170 47 N HA 0.382 5.122 4.740 -0.000 0.000 0.222 47 N C 1.348 176.866 175.510 0.014 0.000 1.218 47 N CA 0.396 53.454 53.050 0.014 0.000 0.889 47 N CB 0.270 38.766 38.487 0.016 0.000 1.083 47 N HN 0.224 nan 8.380 nan 0.000 0.520 48 A N 0.899 123.726 122.820 0.012 0.000 1.909 48 A HA -0.310 4.010 4.320 -0.000 0.000 0.221 48 A C 2.230 179.819 177.584 0.009 0.000 1.223 48 A CA 2.609 54.652 52.037 0.009 0.000 0.658 48 A CB -0.937 18.058 19.000 -0.008 0.000 0.831 48 A HN 0.434 nan 8.150 nan 0.000 0.462 49 S N -1.151 114.552 115.700 0.006 0.000 2.446 49 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 49 S C 1.873 176.477 174.600 0.008 0.000 1.016 49 S CA 1.548 59.752 58.200 0.007 0.000 0.943 49 S CB -1.101 62.103 63.200 0.007 0.000 0.786 49 S HN 0.866 nan 8.310 nan 0.000 0.508 50 T N 0.975 115.533 114.554 0.006 0.000 2.857 50 T HA 0.136 4.486 4.350 -0.000 0.000 0.266 50 T C 1.782 176.481 174.700 -0.001 0.000 1.048 50 T CA 0.763 62.865 62.100 0.003 0.000 1.139 50 T CB -0.810 68.059 68.868 0.002 0.000 0.874 50 T HN 0.367 nan 8.240 nan 0.000 0.455 51 I N 1.025 121.598 120.570 0.004 0.000 2.127 51 I HA -0.173 3.997 4.170 -0.000 0.000 0.241 51 I C 2.743 178.859 176.117 -0.001 0.000 1.075 51 I CA 1.197 62.499 61.300 0.002 0.000 1.334 51 I CB -0.418 37.596 38.000 0.024 0.000 1.040 51 I HN 0.138 nan 8.210 nan 0.000 0.405 52 V N 0.691 120.610 119.914 0.008 0.000 2.270 52 V HA -0.277 3.843 4.120 -0.000 0.000 0.245 52 V C 2.628 178.714 176.094 -0.013 0.000 1.043 52 V CA 2.250 64.552 62.300 0.004 0.000 1.014 52 V CB -0.794 31.038 31.823 0.016 0.000 0.645 52 V HN 0.619 nan 8.190 nan 0.000 0.447 53 S N 0.793 116.492 115.700 -0.001 0.000 2.348 53 S HA -0.248 4.222 4.470 -0.000 0.000 0.221 53 S C 1.839 176.427 174.600 -0.019 0.000 1.033 53 S CA 1.702 59.904 58.200 0.003 0.000 1.010 53 S CB -0.797 62.413 63.200 0.017 0.000 0.891 53 S HN 0.588 nan 8.310 nan 0.000 0.442 54 N N 2.948 121.635 118.700 -0.022 0.000 2.061 54 N HA -0.037 4.703 4.740 -0.000 0.000 0.193 54 N C 2.024 177.492 175.510 -0.069 0.000 1.030 54 N CA 1.690 54.719 53.050 -0.034 0.000 0.856 54 N CB -1.068 37.401 38.487 -0.029 0.000 1.023 54 N HN 0.646 nan 8.380 nan 0.000 0.424 55 A N 1.022 123.794 122.820 -0.080 0.000 1.873 55 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 55 A C 2.414 179.871 177.584 -0.211 0.000 1.186 55 A CA 1.986 53.953 52.037 -0.117 0.000 0.616 55 A CB -0.941 18.005 19.000 -0.090 0.000 0.823 55 A HN 0.322 nan 8.150 nan 0.000 0.442 56 A N -0.137 122.540 122.820 -0.238 0.000 1.883 56 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 56 A C 2.253 179.443 177.584 -0.657 0.000 1.186 56 A CA 2.036 53.768 52.037 -0.509 0.000 0.624 56 A CB -0.564 18.276 19.000 -0.266 0.000 0.822 56 A HN 0.583 nan 8.150 nan 0.000 0.444 57 R N -0.511 119.860 120.500 -0.214 0.000 2.083 57 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 57 R C 2.516 178.767 176.300 -0.082 0.000 1.137 57 R CA 2.016 58.091 56.100 -0.043 0.000 0.951 57 R CB -0.407 29.904 30.300 0.018 0.000 0.851 57 R HN 0.509 nan 8.270 nan 0.000 0.434 58 S N 0.121 115.749 115.700 -0.120 0.000 2.368 58 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 58 S C 1.917 176.450 174.600 -0.113 0.000 1.029 58 S CA 1.095 59.244 58.200 -0.085 0.000 0.988 58 S CB -0.342 62.810 63.200 -0.079 0.000 0.838 58 S HN 0.378 nan 8.310 nan 0.000 0.462 59 L N 1.075 122.157 121.223 -0.235 0.000 2.013 59 L HA -0.024 4.316 4.340 -0.000 0.000 0.212 59 L C 1.862 178.660 176.870 -0.120 0.000 1.073 59 L CA 2.139 56.835 54.840 -0.240 0.000 0.753 59 L CB -1.220 40.604 42.059 -0.393 0.000 0.890 59 L HN 0.350 nan 8.230 nan 0.000 0.432 60 F N 0.159 120.109 119.950 0.000 0.000 2.234 60 F HA -0.013 4.514 4.527 0.000 0.000 0.299 60 F C 2.565 178.366 175.800 0.002 0.000 1.087 60 F CA 0.768 58.770 58.000 0.003 0.000 1.340 60 F CB -1.734 37.271 39.000 0.008 0.000 1.031 60 F HN 0.225 nan 8.300 nan 0.000 0.500 61 A N -0.091 122.817 122.820 0.148 0.000 1.969 61 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 61 A C 2.117 179.736 177.584 0.058 0.000 1.169 61 A CA 1.368 53.458 52.037 0.088 0.000 0.635 61 A CB -0.643 18.388 19.000 0.053 0.000 0.810 61 A HN 0.412 nan 8.150 nan 0.000 0.445 62 E N -0.721 119.502 120.200 0.038 0.000 2.285 62 E HA -0.065 4.285 4.350 -0.000 0.000 0.194 62 E C 0.303 176.925 176.600 0.037 0.000 0.997 62 E CA 0.577 56.990 56.400 0.023 0.000 0.845 62 E CB 0.065 29.765 29.700 0.001 0.000 0.782 62 E HN 0.639 nan 8.360 nan 0.000 0.491 63 Q N 0.111 119.952 119.800 0.069 0.000 3.075 63 Q HA 0.116 4.456 4.340 -0.000 0.000 0.318 63 Q C -2.118 173.940 176.000 0.097 0.000 0.907 63 Q CA -1.334 54.513 55.803 0.073 0.000 0.882 63 Q CB 1.347 30.129 28.738 0.073 0.000 1.386 63 Q HN 0.068 nan 8.270 nan 0.000 0.408 64 P HA -0.237 nan 4.420 nan 0.000 0.225 64 P C 1.175 178.490 177.300 0.025 0.000 1.148 64 P CA 1.107 64.239 63.100 0.053 0.000 0.779 64 P CB 0.289 32.007 31.700 0.031 0.000 0.780 65 Q N 0.150 119.963 119.800 0.023 0.000 2.291 65 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 65 Q C 2.048 178.050 176.000 0.004 0.000 0.976 65 Q CA 1.123 56.927 55.803 0.003 0.000 0.875 65 Q CB -1.399 27.341 28.738 0.004 0.000 0.927 65 Q HN 0.314 nan 8.270 nan 0.000 0.450 66 L N 0.840 122.083 121.223 0.033 0.000 2.201 66 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 66 L C 2.243 179.094 176.870 -0.032 0.000 1.105 66 L CA 1.198 56.060 54.840 0.036 0.000 0.775 66 L CB -0.217 41.929 42.059 0.144 0.000 0.913 66 L HN 0.331 nan 8.230 nan 0.000 0.440 67 I N -4.651 115.881 120.570 -0.064 0.000 4.240 67 I HA 0.381 4.551 4.170 -0.000 0.000 0.331 67 I C 0.946 177.039 176.117 -0.040 0.000 1.381 67 I CA -0.572 60.668 61.300 -0.099 0.000 1.136 67 I CB 0.046 37.898 38.000 -0.247 0.000 1.137 67 I HN -0.104 nan 8.210 nan 0.000 0.411 68 A N 2.900 125.679 122.820 -0.068 0.000 2.498 68 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 68 A C -2.279 175.126 177.584 -0.298 0.000 1.068 68 A CA -0.754 51.201 52.037 -0.135 0.000 0.766 68 A CB -0.739 18.199 19.000 -0.104 0.000 1.003 68 A HN 0.135 nan 8.150 nan 0.000 0.497 69 P HA 0.214 nan 4.420 nan 0.000 0.264 69 P C 1.141 178.100 177.300 -0.568 0.000 1.183 69 P CA 1.919 64.293 63.100 -1.210 0.000 0.763 69 P CB 0.594 31.760 31.700 -0.890 0.000 0.807 70 G N 1.531 110.088 108.800 -0.405 0.000 2.258 70 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.233 70 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.233 70 G C 0.628 175.520 174.900 -0.014 0.000 1.006 70 G CA -0.132 44.908 45.100 -0.101 0.000 0.620 70 G HN 0.895 nan 8.290 nan 0.000 0.511 71 G N -0.501 108.289 108.800 -0.016 0.000 2.537 71 G HA2 0.440 4.400 3.960 -0.000 0.000 0.273 71 G HA3 0.440 4.400 3.960 -0.000 0.000 0.273 71 G C 0.780 175.715 174.900 0.059 0.000 1.189 71 G CA 0.493 45.602 45.100 0.015 0.000 0.881 71 G HN 0.299 nan 8.290 nan 0.000 0.535 72 N N 0.289 119.010 118.700 0.036 0.000 2.348 72 N HA -0.130 4.610 4.740 -0.000 0.000 0.185 72 N C 1.804 177.334 175.510 0.033 0.000 1.019 72 N CA 0.932 54.003 53.050 0.035 0.000 0.880 72 N CB 0.037 38.531 38.487 0.013 0.000 0.965 72 N HN 0.457 nan 8.380 nan 0.000 0.437 73 A N -0.513 122.318 122.820 0.017 0.000 2.500 73 A HA 0.085 4.405 4.320 -0.000 0.000 0.267 73 A C -0.065 177.484 177.584 -0.057 0.000 1.290 73 A CA -0.509 51.504 52.037 -0.040 0.000 0.928 73 A CB -0.172 18.766 19.000 -0.104 0.000 1.066 73 A HN 0.407 nan 8.150 nan 0.000 0.516 74 Y N 1.882 122.119 120.300 -0.104 0.000 2.307 74 Y HA 0.426 4.976 4.550 -0.000 0.000 0.324 74 Y C 0.691 176.552 175.900 -0.064 0.000 1.238 74 Y CA 0.506 58.548 58.100 -0.096 0.000 1.280 74 Y CB 0.597 39.012 38.460 -0.074 0.000 1.248 74 Y HN 0.795 nan 8.280 nan 0.000 0.508 75 T N 0.872 114.746 114.554 -1.133 0.000 0.541 75 T HA -0.188 4.162 4.350 -0.000 0.000 0.774 75 T C 0.373 174.874 174.700 -0.331 0.000 0.992 75 T CA 0.150 61.812 62.100 -0.729 0.000 4.077 75 T CB -1.688 66.884 68.868 -0.492 0.000 2.303 75 T HN 0.816 nan 8.240 nan 0.000 0.398 76 S N 0.963 116.522 115.700 -0.235 0.000 2.383 76 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 76 S C 2.315 176.860 174.600 -0.091 0.000 1.026 76 S CA 1.731 59.850 58.200 -0.135 0.000 0.981 76 S CB -0.655 62.485 63.200 -0.100 0.000 0.818 76 S HN 1.128 nan 8.310 nan 0.000 0.472 77 T N 1.956 116.458 114.554 -0.087 0.000 2.699 77 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 77 T C 1.906 176.584 174.700 -0.037 0.000 1.036 77 T CA 1.335 63.405 62.100 -0.049 0.000 1.147 77 T CB -0.151 68.694 68.868 -0.039 0.000 0.862 77 T HN 0.357 nan 8.240 nan 0.000 0.446 78 R N -0.395 120.069 120.500 -0.059 0.000 2.062 78 R HA 0.082 4.422 4.340 -0.000 0.000 0.226 78 R C 2.495 178.785 176.300 -0.017 0.000 1.125 78 R CA 1.440 57.522 56.100 -0.030 0.000 0.966 78 R CB -0.509 29.773 30.300 -0.030 0.000 0.861 78 R HN 0.381 nan 8.270 nan 0.000 0.433 79 M N 1.466 121.034 119.600 -0.053 0.000 2.080 79 M HA -0.124 4.356 4.480 -0.000 0.000 0.260 79 M C 2.156 178.471 176.300 0.025 0.000 1.068 79 M CA 1.878 57.160 55.300 -0.031 0.000 1.109 79 M CB -0.491 32.059 32.600 -0.084 0.000 1.342 79 M HN 0.133 nan 8.290 nan 0.000 0.405 80 A N -0.205 122.619 122.820 0.006 0.000 1.883 80 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 80 A C 2.411 180.021 177.584 0.042 0.000 1.186 80 A CA 2.497 54.547 52.037 0.022 0.000 0.624 80 A CB -1.555 17.449 19.000 0.006 0.000 0.822 80 A HN 0.712 nan 8.150 nan 0.000 0.444 81 A N -1.325 121.519 122.820 0.040 0.000 1.930 81 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 81 A C 2.409 180.043 177.584 0.084 0.000 1.175 81 A CA 1.661 53.732 52.037 0.058 0.000 0.627 81 A CB -1.351 17.682 19.000 0.055 0.000 0.815 81 A HN 0.870 nan 8.150 nan 0.000 0.443 82 C N -0.458 118.896 119.300 0.091 0.000 2.446 82 C HA 0.006 4.466 4.460 -0.000 0.000 0.277 82 C C 2.599 177.663 174.990 0.123 0.000 1.275 82 C CA 1.093 60.182 59.018 0.119 0.000 1.727 82 C CB -1.562 26.273 27.740 0.158 0.000 2.010 82 C HN 0.577 nan 8.230 nan 0.000 0.486 83 L N 0.631 121.928 121.223 0.123 0.000 2.012 83 L HA -0.142 4.197 4.340 -0.000 0.000 0.210 83 L C 3.066 179.980 176.870 0.074 0.000 1.073 83 L CA 1.991 56.891 54.840 0.100 0.000 0.748 83 L CB -0.902 41.213 42.059 0.093 0.000 0.891 83 L HN 0.379 nan 8.230 nan 0.000 0.431 84 R N 0.267 120.808 120.500 0.069 0.000 2.117 84 R HA -0.210 4.130 4.340 -0.000 0.000 0.243 84 R C 1.699 178.043 176.300 0.074 0.000 1.143 84 R CA 2.104 58.240 56.100 0.061 0.000 0.968 84 R CB -0.209 30.124 30.300 0.056 0.000 0.863 84 R HN 0.368 nan 8.270 nan 0.000 0.444 85 D N -0.188 120.271 120.400 0.097 0.000 2.149 85 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 85 D C 1.966 178.331 176.300 0.107 0.000 0.972 85 D CA 0.928 55.001 54.000 0.122 0.000 0.835 85 D CB -0.041 40.872 40.800 0.189 0.000 0.966 85 D HN 0.179 nan 8.370 nan 0.000 0.476 86 M N 0.268 119.921 119.600 0.088 0.000 2.086 86 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 86 M C 2.198 178.534 176.300 0.060 0.000 1.067 86 M CA 1.268 56.611 55.300 0.071 0.000 1.116 86 M CB -0.832 31.795 32.600 0.046 0.000 1.348 86 M HN 0.117 nan 8.290 nan 0.000 0.407 87 E N 0.719 120.947 120.200 0.046 0.000 2.077 87 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 87 E C 2.025 178.626 176.600 0.003 0.000 0.989 87 E CA 1.032 57.443 56.400 0.019 0.000 0.800 87 E CB -0.020 29.687 29.700 0.013 0.000 0.746 87 E HN 0.448 nan 8.360 nan 0.000 0.452 88 I N 0.782 121.377 120.570 0.041 0.000 2.127 88 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 88 I C 2.411 178.601 176.117 0.122 0.000 1.075 88 I CA 1.185 62.536 61.300 0.085 0.000 1.334 88 I CB -0.259 37.824 38.000 0.138 0.000 1.040 88 I HN 0.230 nan 8.210 nan 0.000 0.405 89 I N 0.019 120.647 120.570 0.096 0.000 2.208 89 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 89 I C 2.495 178.609 176.117 -0.005 0.000 1.097 89 I CA 1.223 62.567 61.300 0.074 0.000 1.363 89 I CB -0.286 37.761 38.000 0.077 0.000 1.051 89 I HN 0.239 nan 8.210 nan 0.000 0.413 90 L N 0.984 122.202 121.223 -0.009 0.000 2.017 90 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 90 L C 2.637 179.394 176.870 -0.188 0.000 1.073 90 L CA 1.751 56.560 54.840 -0.053 0.000 0.745 90 L CB -0.626 41.454 42.059 0.034 0.000 0.894 90 L HN 0.090 nan 8.230 nan 0.000 0.432 91 R N -1.612 118.734 120.500 -0.257 0.000 2.115 91 R HA -0.273 4.067 4.340 -0.000 0.000 0.239 91 R C 2.327 178.070 176.300 -0.929 0.000 1.133 91 R CA 2.568 58.321 56.100 -0.579 0.000 0.935 91 R CB -0.759 29.186 30.300 -0.591 0.000 0.853 91 R HN 0.440 nan 8.270 nan 0.000 0.433 92 Y N -0.143 119.847 120.300 -0.517 0.000 2.224 92 Y HA -0.193 4.357 4.550 -0.000 0.000 0.289 92 Y C 2.341 178.068 175.900 -0.289 0.000 1.146 92 Y CA 1.298 59.184 58.100 -0.357 0.000 1.182 92 Y CB -0.333 38.046 38.460 -0.136 0.000 0.983 92 Y HN -0.064 nan 8.280 nan 0.000 0.524 93 V N -0.128 119.666 119.914 -0.200 0.000 2.332 93 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 93 V C 2.551 178.510 176.094 -0.226 0.000 1.055 93 V CA 2.458 64.574 62.300 -0.308 0.000 1.038 93 V CB -1.281 30.154 31.823 -0.647 0.000 0.651 93 V HN 0.669 nan 8.190 nan 0.000 0.450 94 T N -2.025 112.393 114.554 -0.227 0.000 2.746 94 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 94 T C 1.843 176.552 174.700 0.015 0.000 1.039 94 T CA 1.747 63.786 62.100 -0.101 0.000 1.142 94 T CB -0.584 68.222 68.868 -0.102 0.000 0.866 94 T HN 0.373 nan 8.240 nan 0.000 0.444 95 Y N 2.670 122.906 120.300 -0.107 0.000 2.030 95 Y HA -0.070 4.480 4.550 -0.000 0.000 0.272 95 Y C 3.275 179.159 175.900 -0.028 0.000 1.185 95 Y CA 0.418 58.472 58.100 -0.075 0.000 1.120 95 Y CB -1.752 36.638 38.460 -0.116 0.000 0.955 95 Y HN 0.382 nan 8.280 nan 0.000 0.495 96 A N 0.097 122.915 122.820 -0.003 0.000 1.884 96 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 96 A C 2.565 180.000 177.584 -0.248 0.000 1.197 96 A CA 2.902 54.738 52.037 -0.334 0.000 0.637 96 A CB -1.393 17.046 19.000 -0.934 0.000 0.827 96 A HN 0.277 nan 8.150 nan 0.000 0.450 97 V N -1.298 118.572 119.914 -0.073 0.000 2.287 97 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 97 V C 2.320 178.532 176.094 0.197 0.000 1.053 97 V CA 2.353 64.779 62.300 0.209 0.000 1.027 97 V CB -1.038 30.922 31.823 0.229 0.000 0.646 97 V HN 0.649 nan 8.190 nan 0.000 0.447 98 F N 1.396 121.381 119.950 0.058 0.000 2.134 98 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 98 F C 2.211 178.042 175.800 0.053 0.000 1.097 98 F CA 1.579 59.617 58.000 0.063 0.000 1.264 98 F CB -0.334 38.711 39.000 0.076 0.000 1.001 98 F HN 0.065 nan 8.300 nan 0.000 0.479 99 A N -0.030 122.938 122.820 0.246 0.000 2.067 99 A HA 0.260 4.580 4.320 -0.000 0.000 0.217 99 A C 1.822 179.414 177.584 0.014 0.000 1.156 99 A CA 0.806 52.913 52.037 0.117 0.000 0.683 99 A CB -1.444 17.661 19.000 0.174 0.000 0.808 99 A HN 1.036 nan 8.150 nan 0.000 0.455 100 G N -0.690 108.132 108.800 0.036 0.000 2.246 100 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.273 100 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.273 100 G C -0.284 174.667 174.900 0.086 0.000 1.055 100 G CA 0.738 45.873 45.100 0.059 0.000 0.851 100 G HN 0.879 nan 8.290 nan 0.000 0.500 101 D N -2.304 118.144 120.400 0.079 0.000 2.745 101 D HA 0.624 5.264 4.640 -0.000 0.000 0.221 101 D C 0.792 177.092 176.300 -0.001 0.000 1.237 101 D CA 0.370 54.429 54.000 0.097 0.000 0.781 101 D CB 0.366 41.235 40.800 0.116 0.000 1.575 101 D HN 0.551 nan 8.370 nan 0.000 0.482 102 A N 1.697 124.558 122.820 0.069 0.000 2.167 102 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 102 A C 1.977 179.560 177.584 -0.002 0.000 1.151 102 A CA 1.411 53.436 52.037 -0.021 0.000 0.735 102 A CB -0.610 18.490 19.000 0.168 0.000 0.802 102 A HN 0.598 nan 8.150 nan 0.000 0.467 103 S N -0.101 115.639 115.700 0.066 0.000 2.374 103 S HA -0.199 4.271 4.470 -0.000 0.000 0.227 103 S C 1.822 176.428 174.600 0.011 0.000 1.037 103 S CA 1.462 59.701 58.200 0.066 0.000 1.024 103 S CB -1.204 62.074 63.200 0.131 0.000 0.861 103 S HN 0.592 nan 8.310 nan 0.000 0.456 104 V N 1.461 121.388 119.914 0.022 0.000 2.332 104 V HA -0.104 4.016 4.120 -0.000 0.000 0.248 104 V C 2.345 178.486 176.094 0.078 0.000 1.055 104 V CA 2.075 64.413 62.300 0.064 0.000 1.038 104 V CB -0.579 31.316 31.823 0.120 0.000 0.651 104 V HN 0.564 nan 8.190 nan 0.000 0.450 105 L N 0.202 121.453 121.223 0.046 0.000 2.027 105 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 105 L C 2.508 179.325 176.870 -0.089 0.000 1.074 105 L CA 2.135 56.966 54.840 -0.015 0.000 0.745 105 L CB -0.988 41.039 42.059 -0.053 0.000 0.898 105 L HN 0.304 nan 8.230 nan 0.000 0.433 106 E N 0.339 120.511 120.200 -0.046 0.000 2.023 106 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 106 E C 1.957 178.512 176.600 -0.075 0.000 1.003 106 E CA 1.819 58.195 56.400 -0.040 0.000 0.809 106 E CB -0.543 29.159 29.700 0.003 0.000 0.755 106 E HN 0.587 nan 8.360 nan 0.000 0.449 107 D N -0.094 120.264 120.400 -0.071 0.000 2.117 107 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 107 D C 1.825 178.050 176.300 -0.125 0.000 0.982 107 D CA 0.993 54.944 54.000 -0.083 0.000 0.828 107 D CB -0.151 40.603 40.800 -0.075 0.000 0.967 107 D HN 0.125 nan 8.370 nan 0.000 0.464 108 R N -1.038 119.353 120.500 -0.181 0.000 2.362 108 R HA 0.247 4.587 4.340 -0.000 0.000 0.227 108 R C 1.321 177.331 176.300 -0.484 0.000 0.905 108 R CA -0.040 55.910 56.100 -0.250 0.000 1.067 108 R CB 0.558 30.776 30.300 -0.138 0.000 1.078 108 R HN 0.189 nan 8.270 nan 0.000 0.516 109 C N -0.794 118.200 119.300 -0.511 0.000 2.646 109 C HA 0.280 4.740 4.460 -0.000 0.000 0.428 109 C C 1.988 176.813 174.990 -0.274 0.000 1.492 109 C CA -0.167 58.529 59.018 -0.538 0.000 2.538 109 C CB -0.333 26.950 27.740 -0.762 0.000 2.609 109 C HN 0.324 nan 8.230 nan 0.000 0.594 110 L N 1.668 122.773 121.223 -0.196 0.000 2.131 110 L HA 0.083 4.423 4.340 -0.000 0.000 0.206 110 L C 1.141 177.951 176.870 -0.099 0.000 1.087 110 L CA 0.814 55.585 54.840 -0.115 0.000 0.767 110 L CB -0.830 41.191 42.059 -0.064 0.000 0.917 110 L HN 0.534 nan 8.230 nan 0.000 0.441 111 N N 0.827 119.469 118.700 -0.097 0.000 2.440 111 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 111 N C 0.948 176.405 175.510 -0.088 0.000 1.239 111 N CA 1.070 54.075 53.050 -0.074 0.000 0.909 111 N CB 0.847 39.295 38.487 -0.064 0.000 1.066 111 N HN 0.375 nan 8.380 nan 0.000 0.474 112 G N 3.004 111.759 108.800 -0.074 0.000 2.217 112 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 112 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 112 G C 0.718 175.548 174.900 -0.117 0.000 0.990 112 G CA 0.329 45.380 45.100 -0.081 0.000 0.627 112 G HN 0.563 nan 8.290 nan 0.000 0.522 113 L N 1.155 122.290 121.223 -0.148 0.000 2.072 113 L HA 0.291 4.631 4.340 -0.000 0.000 0.205 113 L C 2.725 179.453 176.870 -0.235 0.000 1.079 113 L CA 2.795 57.479 54.840 -0.260 0.000 0.752 113 L CB -0.612 41.292 42.059 -0.259 0.000 0.906 113 L HN 0.420 nan 8.230 nan 0.000 0.436 114 R N -0.432 120.021 120.500 -0.078 0.000 2.113 114 R HA -0.258 4.082 4.340 -0.000 0.000 0.244 114 R C 1.997 178.308 176.300 0.019 0.000 1.142 114 R CA 2.188 58.300 56.100 0.019 0.000 0.953 114 R CB -0.165 30.153 30.300 0.030 0.000 0.860 114 R HN 0.392 nan 8.270 nan 0.000 0.438 115 E N -0.555 119.632 120.200 -0.022 0.000 2.106 115 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 115 E C 1.943 178.528 176.600 -0.025 0.000 0.984 115 E CA 1.876 58.268 56.400 -0.014 0.000 0.806 115 E CB -0.181 29.505 29.700 -0.024 0.000 0.750 115 E HN 0.402 nan 8.360 nan 0.000 0.458 116 T N 0.284 114.783 114.554 -0.092 0.000 2.674 116 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 116 T C 1.347 176.044 174.700 -0.006 0.000 1.039 116 T CA 1.298 63.335 62.100 -0.106 0.000 1.150 116 T CB -0.471 68.256 68.868 -0.235 0.000 0.864 116 T HN 0.125 nan 8.240 nan 0.000 0.427 117 Y N 1.155 121.460 120.300 0.008 0.000 2.145 117 Y HA -0.006 4.544 4.550 -0.000 0.000 0.286 117 Y C 2.426 178.334 175.900 0.014 0.000 1.145 117 Y CA -0.364 57.744 58.100 0.014 0.000 1.148 117 Y CB -1.102 37.368 38.460 0.017 0.000 0.981 117 Y HN 0.055 nan 8.280 nan 0.000 0.507 118 L N -0.073 121.249 121.223 0.165 0.000 1.997 118 L HA -0.281 4.059 4.340 -0.000 0.000 0.216 118 L C 2.459 179.373 176.870 0.073 0.000 1.074 118 L CA 2.341 57.238 54.840 0.095 0.000 0.763 118 L CB -1.618 40.478 42.059 0.062 0.000 0.890 118 L HN 0.262 nan 8.230 nan 0.000 0.434 119 A N -1.069 121.788 122.820 0.061 0.000 1.978 119 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 119 A C 2.321 179.938 177.584 0.055 0.000 1.170 119 A CA 1.591 53.656 52.037 0.045 0.000 0.636 119 A CB -0.501 18.516 19.000 0.028 0.000 0.810 119 A HN 0.488 nan 8.150 nan 0.000 0.448 120 L N -2.124 119.149 121.223 0.083 0.000 2.209 120 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 120 L C 1.803 178.716 176.870 0.072 0.000 1.094 120 L CA 0.788 55.680 54.840 0.086 0.000 0.790 120 L CB -0.100 42.038 42.059 0.133 0.000 0.932 120 L HN 0.597 nan 8.230 nan 0.000 0.447 121 G N -0.314 108.530 108.800 0.074 0.000 2.144 121 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 121 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 121 G C 0.248 175.167 174.900 0.032 0.000 0.988 121 G CA 0.031 45.160 45.100 0.048 0.000 0.659 121 G HN 0.206 nan 8.290 nan 0.000 0.522 122 T N 3.336 117.913 114.554 0.038 0.000 2.832 122 T HA 0.510 4.860 4.350 -0.000 0.000 0.296 122 T C -2.041 172.593 174.700 -0.110 0.000 0.968 122 T CA -0.499 61.559 62.100 -0.070 0.000 1.107 122 T CB 1.826 70.575 68.868 -0.199 0.000 0.916 122 T HN 0.176 nan 8.240 nan 0.000 0.517 123 P HA 0.211 nan 4.420 nan 0.000 0.277 123 P C 1.101 178.316 177.300 -0.141 0.000 1.354 123 P CA -0.259 62.790 63.100 -0.085 0.000 0.891 123 P CB 0.656 32.330 31.700 -0.044 0.000 1.058 124 G N 3.894 112.639 108.800 -0.092 0.000 2.476 124 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 124 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 124 G C 1.606 176.490 174.900 -0.026 0.000 1.164 124 G CA 1.159 46.230 45.100 -0.049 0.000 0.768 124 G HN 0.523 nan 8.290 nan 0.000 0.560 125 S N 0.619 116.314 115.700 -0.008 0.000 2.392 125 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 125 S C 2.411 177.004 174.600 -0.012 0.000 1.041 125 S CA 1.986 60.186 58.200 0.000 0.000 1.026 125 S CB -0.588 62.614 63.200 0.003 0.000 0.845 125 S HN 0.263 nan 8.310 nan 0.000 0.465 126 S N 1.343 117.024 115.700 -0.031 0.000 2.355 126 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 126 S C 2.018 176.592 174.600 -0.043 0.000 1.031 126 S CA 1.253 59.434 58.200 -0.032 0.000 0.993 126 S CB -0.622 62.560 63.200 -0.029 0.000 0.859 126 S HN 0.466 nan 8.310 nan 0.000 0.453 127 V N 2.196 122.064 119.914 -0.076 0.000 2.332 127 V HA -0.217 3.902 4.120 -0.000 0.000 0.248 127 V C 2.614 178.713 176.094 0.008 0.000 1.055 127 V CA 1.688 63.956 62.300 -0.054 0.000 1.038 127 V CB -1.286 30.481 31.823 -0.094 0.000 0.651 127 V HN 0.537 nan 8.190 nan 0.000 0.450 128 A N -0.188 122.644 122.820 0.020 0.000 1.933 128 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 128 A C 2.385 179.983 177.584 0.023 0.000 1.175 128 A CA 2.017 54.078 52.037 0.041 0.000 0.628 128 A CB -0.606 18.418 19.000 0.041 0.000 0.814 128 A HN 0.362 nan 8.150 nan 0.000 0.444 129 V N -0.205 119.708 119.914 -0.001 0.000 2.358 129 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 129 V C 2.810 178.886 176.094 -0.031 0.000 1.047 129 V CA 1.829 64.119 62.300 -0.017 0.000 1.035 129 V CB -1.414 30.394 31.823 -0.025 0.000 0.658 129 V HN 0.598 nan 8.190 nan 0.000 0.452 130 G N -0.015 108.763 108.800 -0.038 0.000 2.421 130 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 130 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 130 G C 1.667 176.564 174.900 -0.005 0.000 1.171 130 G CA 1.300 46.369 45.100 -0.052 0.000 0.775 130 G HN 0.370 nan 8.290 nan 0.000 0.543 131 V N 1.721 121.663 119.914 0.046 0.000 2.261 131 V HA -0.096 4.024 4.120 -0.000 0.000 0.246 131 V C 3.214 179.354 176.094 0.076 0.000 1.047 131 V CA 2.065 64.439 62.300 0.124 0.000 1.015 131 V CB -1.311 30.612 31.823 0.167 0.000 0.642 131 V HN 0.439 nan 8.190 nan 0.000 0.446 132 G N -0.179 108.641 108.800 0.033 0.000 2.545 132 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.222 132 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.222 132 G C 1.654 176.500 174.900 -0.090 0.000 1.126 132 G CA 1.335 46.419 45.100 -0.026 0.000 0.754 132 G HN 0.525 nan 8.290 nan 0.000 0.583 133 K N -0.604 119.749 120.400 -0.079 0.000 2.076 133 K HA 0.183 4.503 4.320 -0.000 0.000 0.204 133 K C 2.674 179.193 176.600 -0.134 0.000 1.051 133 K CA 0.795 57.022 56.287 -0.100 0.000 0.949 133 K CB -0.202 32.246 32.500 -0.086 0.000 0.726 133 K HN 0.266 nan 8.250 nan 0.000 0.443 134 M N 1.173 120.706 119.600 -0.112 0.000 2.149 134 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 134 M C 2.357 178.411 176.300 -0.410 0.000 1.064 134 M CA 1.484 56.714 55.300 -0.117 0.000 1.102 134 M CB -0.196 32.449 32.600 0.075 0.000 1.369 134 M HN 0.061 nan 8.290 nan 0.000 0.408 135 K N 0.607 120.594 120.400 -0.689 0.000 2.063 135 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 135 K C 1.665 177.920 176.600 -0.577 0.000 1.048 135 K CA 1.595 57.158 56.287 -1.205 0.000 0.928 135 K CB -0.089 31.945 32.500 -0.777 0.000 0.713 135 K HN 0.416 nan 8.250 nan 0.000 0.442 136 E N -0.372 119.635 120.200 -0.321 0.000 2.047 136 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 136 E C 1.915 178.418 176.600 -0.161 0.000 0.987 136 E CA 1.030 57.314 56.400 -0.194 0.000 0.799 136 E CB -0.060 29.561 29.700 -0.131 0.000 0.752 136 E HN 0.413 nan 8.360 nan 0.000 0.449 137 A N 1.252 123.980 122.820 -0.153 0.000 1.898 137 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 137 A C 2.334 179.865 177.584 -0.089 0.000 1.181 137 A CA 1.626 53.604 52.037 -0.098 0.000 0.620 137 A CB -0.583 18.372 19.000 -0.076 0.000 0.819 137 A HN 0.321 nan 8.150 nan 0.000 0.442 138 A N 0.045 122.782 122.820 -0.138 0.000 1.851 138 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 138 A C 2.185 179.745 177.584 -0.040 0.000 1.195 138 A CA 1.638 53.640 52.037 -0.059 0.000 0.622 138 A CB -0.778 18.197 19.000 -0.040 0.000 0.831 138 A HN 0.473 nan 8.150 nan 0.000 0.444 139 L N -0.761 120.406 121.223 -0.095 0.000 2.042 139 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 139 L C 3.118 179.970 176.870 -0.030 0.000 1.076 139 L CA 1.127 55.940 54.840 -0.045 0.000 0.749 139 L CB -0.663 41.355 42.059 -0.069 0.000 0.893 139 L HN 0.458 nan 8.230 nan 0.000 0.432 140 A N 0.208 123.001 122.820 -0.045 0.000 1.948 140 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 140 A C 2.212 179.788 177.584 -0.013 0.000 1.177 140 A CA 1.862 53.882 52.037 -0.029 0.000 0.636 140 A CB -0.706 18.273 19.000 -0.035 0.000 0.815 140 A HN 0.382 nan 8.150 nan 0.000 0.449 141 I N -0.859 119.706 120.570 -0.009 0.000 2.353 141 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 141 I C 2.330 178.457 176.117 0.017 0.000 1.119 141 I CA 0.738 62.042 61.300 0.006 0.000 1.417 141 I CB -0.112 37.895 38.000 0.012 0.000 1.078 141 I HN 0.160 nan 8.210 nan 0.000 0.421 142 V N 1.034 120.962 119.914 0.023 0.000 2.255 142 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 142 V C 1.833 177.940 176.094 0.021 0.000 1.051 142 V CA 1.919 64.239 62.300 0.032 0.000 1.018 142 V CB -0.731 31.120 31.823 0.047 0.000 0.641 142 V HN 0.475 nan 8.190 nan 0.000 0.445 143 N N -0.004 118.702 118.700 0.011 0.000 2.521 143 N HA -0.047 4.693 4.740 -0.000 0.000 0.188 143 N C 0.574 176.086 175.510 0.004 0.000 1.146 143 N CA 0.239 53.292 53.050 0.006 0.000 0.893 143 N CB -0.386 38.100 38.487 -0.001 0.000 0.975 143 N HN 0.477 nan 8.380 nan 0.000 0.451 144 D N 1.614 122.017 120.400 0.005 0.000 2.412 144 D HA 0.016 4.656 4.640 -0.000 0.000 0.257 144 D C -1.407 174.897 176.300 0.006 0.000 1.217 144 D CA -1.415 52.587 54.000 0.004 0.000 0.897 144 D CB 1.361 42.164 40.800 0.005 0.000 1.132 144 D HN 0.087 nan 8.370 nan 0.000 0.493 145 P HA 0.055 nan 4.420 nan 0.000 0.221 145 P C -0.161 177.142 177.300 0.006 0.000 1.150 145 P CA 0.229 63.332 63.100 0.005 0.000 0.800 145 P CB 0.097 31.799 31.700 0.003 0.000 0.787 146 A N 0.339 123.162 122.820 0.005 0.000 2.531 146 A HA 0.418 4.738 4.320 -0.000 0.000 0.236 146 A C 1.471 179.060 177.584 0.008 0.000 1.062 146 A CA 0.595 52.635 52.037 0.006 0.000 0.760 146 A CB -1.231 17.772 19.000 0.005 0.000 0.995 146 A HN 0.376 nan 8.150 nan 0.000 0.501 147 G N 0.403 109.208 108.800 0.008 0.000 2.198 147 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 147 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 147 G C -0.093 174.814 174.900 0.011 0.000 1.025 147 G CA 0.654 45.760 45.100 0.009 0.000 0.769 147 G HN 1.386 nan 8.290 nan 0.000 0.507 148 I N -0.874 119.703 120.570 0.011 0.000 2.908 148 I HA 0.368 4.538 4.170 -0.000 0.000 0.300 148 I C 0.091 176.214 176.117 0.011 0.000 1.385 148 I CA -0.838 60.470 61.300 0.013 0.000 1.004 148 I CB 1.751 39.760 38.000 0.015 0.000 1.309 148 I HN 0.006 nan 8.210 nan 0.000 0.449 149 T N 6.249 120.810 114.554 0.012 0.000 2.829 149 T HA 0.208 4.558 4.350 -0.000 0.000 0.293 149 T C -2.353 172.352 174.700 0.009 0.000 0.970 149 T CA -0.397 61.709 62.100 0.010 0.000 1.168 149 T CB -0.071 68.804 68.868 0.010 0.000 0.911 149 T HN 0.267 nan 8.240 nan 0.000 0.535 150 P HA 0.513 nan 4.420 nan 0.000 0.268 150 P C 0.237 177.541 177.300 0.006 0.000 1.205 150 P CA -0.119 62.985 63.100 0.006 0.000 0.771 150 P CB 0.747 32.450 31.700 0.005 0.000 0.858 151 G N 0.506 109.310 108.800 0.006 0.000 2.489 151 G HA2 0.408 4.368 3.960 -0.000 0.000 0.305 151 G HA3 0.408 4.368 3.960 -0.000 0.000 0.305 151 G C -1.981 172.921 174.900 0.004 0.000 1.311 151 G CA -0.521 44.582 45.100 0.005 0.000 0.813 151 G HN 0.476 nan 8.290 nan 0.000 0.480 152 D N -0.961 119.441 120.400 0.003 0.000 2.373 152 D HA 0.467 5.107 4.640 -0.000 0.000 0.227 152 D C 0.541 176.842 176.300 0.003 0.000 1.091 152 D CA -0.395 53.606 54.000 0.002 0.000 0.840 152 D CB 0.926 41.726 40.800 -0.001 0.000 1.060 152 D HN 0.310 nan 8.370 nan 0.000 0.502 153 C N 2.861 122.164 119.300 0.004 0.000 2.780 153 C HA 0.097 4.557 4.460 -0.000 0.000 0.287 153 C C 2.274 177.266 174.990 0.004 0.000 1.288 153 C CA 0.338 59.360 59.018 0.007 0.000 1.713 153 C CB -1.666 26.082 27.740 0.012 0.000 1.955 153 C HN 0.777 nan 8.230 nan 0.000 0.613 154 S N 1.919 117.618 115.700 -0.001 0.000 2.356 154 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 154 S C 2.110 176.704 174.600 -0.010 0.000 1.032 154 S CA 1.404 59.601 58.200 -0.005 0.000 1.005 154 S CB -0.497 62.699 63.200 -0.007 0.000 0.867 154 S HN 0.590 nan 8.310 nan 0.000 0.449 155 A N 1.790 124.603 122.820 -0.012 0.000 1.917 155 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 155 A C 2.264 179.835 177.584 -0.022 0.000 1.182 155 A CA 1.751 53.777 52.037 -0.019 0.000 0.633 155 A CB -0.949 18.040 19.000 -0.019 0.000 0.819 155 A HN 0.506 nan 8.150 nan 0.000 0.448 156 L N -0.387 120.831 121.223 -0.009 0.000 2.005 156 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 156 L C 2.817 179.690 176.870 0.005 0.000 1.072 156 L CA 2.079 56.920 54.840 0.002 0.000 0.744 156 L CB -1.069 41.001 42.059 0.019 0.000 0.895 156 L HN 0.373 nan 8.230 nan 0.000 0.433 157 A N -1.663 121.163 122.820 0.010 0.000 1.958 157 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 157 A C 2.574 180.157 177.584 -0.003 0.000 1.178 157 A CA 2.349 54.394 52.037 0.013 0.000 0.642 157 A CB -1.144 17.859 19.000 0.005 0.000 0.816 157 A HN 0.545 nan 8.150 nan 0.000 0.453 158 S N -1.122 114.563 115.700 -0.025 0.000 2.371 158 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 158 S C 2.037 176.582 174.600 -0.091 0.000 1.029 158 S CA 1.443 59.616 58.200 -0.044 0.000 0.978 158 S CB -0.326 62.849 63.200 -0.042 0.000 0.833 158 S HN 0.692 nan 8.310 nan 0.000 0.466 159 E N 0.336 120.461 120.200 -0.125 0.000 2.051 159 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 159 E C 2.012 178.364 176.600 -0.414 0.000 0.991 159 E CA 1.545 57.775 56.400 -0.282 0.000 0.799 159 E CB -0.272 29.308 29.700 -0.200 0.000 0.748 159 E HN 0.633 nan 8.360 nan 0.000 0.449 160 I N 1.078 121.581 120.570 -0.112 0.000 2.163 160 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 160 I C 2.649 178.889 176.117 0.204 0.000 1.085 160 I CA 1.158 62.519 61.300 0.102 0.000 1.347 160 I CB -0.411 37.716 38.000 0.213 0.000 1.044 160 I HN 0.190 nan 8.210 nan 0.000 0.408 161 A N 0.468 123.365 122.820 0.129 0.000 1.948 161 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 161 A C 2.625 180.273 177.584 0.106 0.000 1.177 161 A CA 2.508 54.631 52.037 0.144 0.000 0.636 161 A CB -1.276 17.747 19.000 0.037 0.000 0.815 161 A HN 0.522 nan 8.150 nan 0.000 0.449 162 S N -0.908 114.759 115.700 -0.055 0.000 2.365 162 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 162 S C 1.911 176.513 174.600 0.002 0.000 1.039 162 S CA 1.900 60.037 58.200 -0.105 0.000 1.033 162 S CB -0.738 nan 63.200 nan 0.000 0.887 162 S HN 0.559 nan 8.310 nan 0.000 0.447 163 Y N 0.161 120.502 120.300 0.067 0.000 2.181 163 Y HA -0.000 4.550 4.550 -0.000 0.000 0.288 163 Y C 2.167 178.049 175.900 -0.030 0.000 1.146 163 Y CA 0.423 58.515 58.100 -0.012 0.000 1.164 163 Y CB -1.176 37.232 38.460 -0.087 0.000 0.982 163 Y HN 0.357 nan 8.280 nan 0.000 0.515 164 F N 0.454 120.503 119.950 0.166 0.000 2.171 164 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 164 F C 2.075 177.920 175.800 0.075 0.000 1.090 164 F CA 1.545 59.606 58.000 0.102 0.000 1.293 164 F CB -0.447 38.591 39.000 0.064 0.000 1.013 164 F HN 0.019 nan 8.300 nan 0.000 0.486 165 D N -0.172 120.376 120.400 0.246 0.000 2.117 165 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 165 D C 2.344 178.714 176.300 0.116 0.000 0.987 165 D CA 1.064 55.151 54.000 0.144 0.000 0.829 165 D CB -0.350 40.506 40.800 0.093 0.000 0.961 165 D HN 0.171 nan 8.370 nan 0.000 0.460 166 R N 0.630 121.201 120.500 0.117 0.000 2.096 166 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 166 R C 2.326 178.675 176.300 0.082 0.000 1.139 166 R CA 1.578 57.736 56.100 0.096 0.000 0.952 166 R CB -0.374 29.995 30.300 0.114 0.000 0.854 166 R HN 0.123 nan 8.270 nan 0.000 0.436 167 A N 0.768 123.640 122.820 0.087 0.000 1.883 167 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 167 A C 2.729 180.368 177.584 0.093 0.000 1.186 167 A CA 2.017 54.098 52.037 0.073 0.000 0.624 167 A CB -1.499 17.539 19.000 0.063 0.000 0.822 167 A HN 0.738 nan 8.150 nan 0.000 0.444 168 C N -0.601 118.766 119.300 0.112 0.000 2.432 168 C HA 0.243 4.703 4.460 -0.000 0.000 0.277 168 C C 3.075 178.111 174.990 0.077 0.000 1.249 168 C CA 2.422 61.498 59.018 0.097 0.000 1.725 168 C CB -1.375 26.422 27.740 0.095 0.000 2.028 168 C HN 0.726 nan 8.230 nan 0.000 0.477 169 A N 0.382 123.244 122.820 0.070 0.000 1.940 169 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 169 A C 2.531 180.148 177.584 0.054 0.000 1.176 169 A CA 2.492 54.563 52.037 0.056 0.000 0.631 169 A CB -0.921 18.109 19.000 0.051 0.000 0.814 169 A HN 1.419 nan 8.150 nan 0.000 0.446 170 A N -0.598 122.256 122.820 0.057 0.000 2.168 170 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 170 A C 1.847 179.467 177.584 0.061 0.000 1.152 170 A CA 1.692 53.756 52.037 0.045 0.000 0.716 170 A CB -0.545 18.472 19.000 0.028 0.000 0.794 170 A HN 1.211 nan 8.150 nan 0.000 0.465 171 V N -5.133 114.836 119.914 0.092 0.000 3.562 171 V HA 0.251 4.371 4.120 -0.000 0.000 0.270 171 V C 0.959 177.119 176.094 0.111 0.000 1.418 171 V CA 0.330 62.718 62.300 0.146 0.000 1.033 171 V CB -0.441 31.524 31.823 0.238 0.000 0.820 171 V HN 0.157 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.745 115.700 0.076 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.232 58.200 0.054 0.000 1.107 172 S CB 0.000 63.227 63.200 0.044 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517