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 2uun_1_L DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYASDRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASALEDRCL NGLRETYSAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI AGYFDRAAAA 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 0.000 176.013 176.300 -0.478 0.000 1.140 1 M CA 0.000 55.054 55.300 -0.410 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 F N 0.911 120.879 119.950 0.030 0.000 2.507 2 F HA 0.768 5.295 4.527 0.000 0.000 0.327 2 F C -0.077 175.749 175.800 0.043 0.000 1.068 2 F CA -0.288 57.734 58.000 0.038 0.000 0.965 2 F CB 1.403 40.422 39.000 0.032 0.000 1.192 2 F HN 0.771 nan 8.300 nan 0.000 0.476 3 D N 0.010 120.573 120.400 0.271 0.000 2.392 3 D HA 0.575 5.215 4.640 -0.000 0.000 0.246 3 D C 0.775 177.138 176.300 0.105 0.000 1.013 3 D CA -0.638 53.461 54.000 0.165 0.000 0.993 3 D CB 1.024 41.929 40.800 0.174 0.000 1.219 3 D HN 0.557 nan 8.370 nan 0.000 0.538 4 A N 0.068 122.861 122.820 -0.045 0.000 1.896 4 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 4 A C 1.864 179.318 177.584 -0.215 0.000 1.206 4 A CA 1.699 53.621 52.037 -0.190 0.000 0.647 4 A CB -1.279 17.509 19.000 -0.353 0.000 0.828 4 A HN 0.576 nan 8.150 nan 0.000 0.455 5 F N -0.319 119.641 119.950 0.017 0.000 2.046 5 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 5 F C 2.856 178.659 175.800 0.005 0.000 1.123 5 F CA 1.814 59.817 58.000 0.006 0.000 1.199 5 F CB -1.335 37.671 39.000 0.009 0.000 0.972 5 F HN 0.119 nan 8.300 nan 0.000 0.474 6 T N -0.598 114.111 114.554 0.259 0.000 2.881 6 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 6 T C 1.960 176.679 174.700 0.032 0.000 1.068 6 T CA 1.400 63.621 62.100 0.202 0.000 1.131 6 T CB -0.215 68.826 68.868 0.288 0.000 0.871 6 T HN 0.008 nan 8.240 nan 0.000 0.479 7 K N 1.045 121.406 120.400 -0.065 0.000 2.062 7 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 7 K C 1.934 178.351 176.600 -0.305 0.000 1.051 7 K CA 1.193 57.238 56.287 -0.403 0.000 0.941 7 K CB -0.726 31.657 32.500 -0.194 0.000 0.719 7 K HN 0.196 nan 8.250 nan 0.000 0.440 8 V N 1.210 121.044 119.914 -0.134 0.000 2.270 8 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 8 V C 2.390 178.439 176.094 -0.074 0.000 1.043 8 V CA 1.890 64.136 62.300 -0.090 0.000 1.014 8 V CB -1.151 30.650 31.823 -0.037 0.000 0.645 8 V HN 0.474 nan 8.190 nan 0.000 0.447 9 A N 0.403 123.209 122.820 -0.022 0.000 1.915 9 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 9 A C 2.433 179.989 177.584 -0.046 0.000 1.198 9 A CA 2.869 54.902 52.037 -0.007 0.000 0.647 9 A CB -1.068 17.956 19.000 0.039 0.000 0.825 9 A HN 0.672 nan 8.150 nan 0.000 0.456 10 A N -1.296 121.450 122.820 -0.122 0.000 1.940 10 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 10 A C 2.112 179.620 177.584 -0.127 0.000 1.176 10 A CA 1.903 53.848 52.037 -0.153 0.000 0.631 10 A CB -0.506 18.249 19.000 -0.410 0.000 0.814 10 A HN 0.706 nan 8.150 nan 0.000 0.446 11 Q N -1.248 118.463 119.800 -0.147 0.000 2.269 11 Q HA 0.168 4.508 4.340 -0.000 0.000 0.201 11 Q C 2.299 178.264 176.000 -0.058 0.000 0.946 11 Q CA 0.813 56.554 55.803 -0.104 0.000 0.877 11 Q CB -0.207 28.465 28.738 -0.110 0.000 0.963 11 Q HN 0.671 nan 8.270 nan 0.000 0.472 12 A N 0.954 123.745 122.820 -0.049 0.000 1.968 12 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 12 A C 1.600 179.174 177.584 -0.017 0.000 1.169 12 A CA 1.705 53.726 52.037 -0.026 0.000 0.638 12 A CB -0.322 18.668 19.000 -0.017 0.000 0.812 12 A HN 0.337 nan 8.150 nan 0.000 0.446 13 D N -0.607 119.783 120.400 -0.016 0.000 2.183 13 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 13 D C 2.075 178.373 176.300 -0.002 0.000 0.969 13 D CA 1.933 55.931 54.000 -0.003 0.000 0.842 13 D CB -0.109 40.695 40.800 0.006 0.000 0.957 13 D HN 0.434 nan 8.370 nan 0.000 0.484 14 T N -2.333 112.215 114.554 -0.009 0.000 3.072 14 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 14 T C 1.694 176.392 174.700 -0.005 0.000 1.127 14 T CA 0.417 62.515 62.100 -0.003 0.000 1.107 14 T CB -0.208 68.657 68.868 -0.004 0.000 0.910 14 T HN 0.087 nan 8.240 nan 0.000 0.513 15 R N 0.419 120.914 120.500 -0.008 0.000 2.334 15 R HA 0.315 4.655 4.340 -0.000 0.000 0.216 15 R C 1.680 177.978 176.300 -0.004 0.000 0.905 15 R CA 0.279 56.375 56.100 -0.007 0.000 1.064 15 R CB -0.027 30.267 30.300 -0.010 0.000 1.046 15 R HN 0.497 nan 8.270 nan 0.000 0.508 16 G N 2.312 111.111 108.800 -0.002 0.000 2.341 16 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.292 16 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.292 16 G C -0.318 174.581 174.900 -0.001 0.000 1.021 16 G CA 0.647 45.747 45.100 -0.000 0.000 0.905 16 G HN 0.406 nan 8.290 nan 0.000 0.508 17 E N -0.829 119.369 120.200 -0.003 0.000 2.263 17 E HA 0.643 4.993 4.350 -0.000 0.000 0.264 17 E C 0.807 177.406 176.600 -0.002 0.000 0.923 17 E CA -1.058 55.340 56.400 -0.003 0.000 0.802 17 E CB 0.925 30.622 29.700 -0.005 0.000 1.228 17 E HN 0.301 nan 8.360 nan 0.000 0.417 18 M N 1.127 120.727 119.600 -0.000 0.000 2.288 18 M HA 0.283 4.763 4.480 -0.000 0.000 0.334 18 M C -0.125 176.176 176.300 0.002 0.000 1.150 18 M CA -0.874 54.427 55.300 0.002 0.000 1.118 18 M CB 0.869 33.470 32.600 0.002 0.000 1.501 18 M HN 0.201 nan 8.290 nan 0.000 0.462 19 V N 2.143 122.060 119.914 0.005 0.000 2.673 19 V HA 0.004 4.124 4.120 -0.000 0.000 0.303 19 V C 0.848 176.945 176.094 0.005 0.000 1.046 19 V CA -0.116 62.188 62.300 0.006 0.000 1.126 19 V CB 0.845 32.678 31.823 0.017 0.000 0.934 19 V HN 1.053 nan 8.190 nan 0.000 0.487 20 S N 4.327 120.029 115.700 0.002 0.000 2.585 20 S HA 0.158 4.628 4.470 -0.000 0.000 0.273 20 S C 1.331 175.934 174.600 0.004 0.000 1.339 20 S CA -0.232 57.968 58.200 0.002 0.000 1.028 20 S CB 1.451 64.650 63.200 -0.002 0.000 0.906 20 S HN 0.903 nan 8.310 nan 0.000 0.528 21 V N 0.993 120.910 119.914 0.004 0.000 2.363 21 V HA -0.229 3.891 4.120 -0.000 0.000 0.254 21 V C 2.784 178.881 176.094 0.005 0.000 1.074 21 V CA 2.180 64.483 62.300 0.005 0.000 1.069 21 V CB -2.376 29.450 31.823 0.004 0.000 0.659 21 V HN 1.039 nan 8.190 nan 0.000 0.455 22 A N 0.949 123.770 122.820 0.002 0.000 1.865 22 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 22 A C 2.283 179.867 177.584 0.001 0.000 1.191 22 A CA 2.242 54.279 52.037 0.000 0.000 0.623 22 A CB -0.656 18.342 19.000 -0.003 0.000 0.826 22 A HN 0.732 nan 8.150 nan 0.000 0.444 23 Q N -0.432 119.368 119.800 0.001 0.000 2.119 23 Q HA -0.019 4.321 4.340 -0.000 0.000 0.201 23 Q C 2.020 178.028 176.000 0.013 0.000 0.972 23 Q CA 1.322 57.124 55.803 0.000 0.000 0.847 23 Q CB -0.395 28.341 28.738 -0.003 0.000 0.903 23 Q HN 0.709 nan 8.270 nan 0.000 0.433 24 I N 1.585 122.168 120.570 0.021 0.000 2.208 24 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 24 I C 1.526 177.663 176.117 0.033 0.000 1.097 24 I CA 1.124 62.446 61.300 0.037 0.000 1.363 24 I CB -0.343 37.675 38.000 0.031 0.000 1.051 24 I HN 0.174 nan 8.210 nan 0.000 0.413 25 D N 1.194 121.605 120.400 0.019 0.000 2.097 25 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 25 D C 2.296 178.601 176.300 0.010 0.000 0.989 25 D CA 1.591 55.599 54.000 0.014 0.000 0.827 25 D CB -0.291 40.514 40.800 0.008 0.000 0.966 25 D HN 0.321 nan 8.370 nan 0.000 0.456 26 A N 0.797 123.618 122.820 0.001 0.000 1.892 26 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 26 A C 2.416 179.988 177.584 -0.020 0.000 1.188 26 A CA 1.298 53.327 52.037 -0.013 0.000 0.631 26 A CB -0.918 18.068 19.000 -0.022 0.000 0.822 26 A HN 0.234 nan 8.150 nan 0.000 0.447 27 L N -1.259 119.960 121.223 -0.006 0.000 2.027 27 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 27 L C 2.848 179.748 176.870 0.049 0.000 1.074 27 L CA 1.342 56.178 54.840 -0.007 0.000 0.745 27 L CB -0.538 41.567 42.059 0.078 0.000 0.898 27 L HN 0.420 nan 8.230 nan 0.000 0.433 28 S N -0.784 114.957 115.700 0.068 0.000 2.392 28 S HA -0.309 4.161 4.470 -0.000 0.000 0.232 28 S C 1.982 176.605 174.600 0.038 0.000 1.041 28 S CA 1.700 59.939 58.200 0.064 0.000 1.026 28 S CB -0.154 63.072 63.200 0.043 0.000 0.845 28 S HN 0.422 nan 8.310 nan 0.000 0.465 29 Q N -0.474 119.335 119.800 0.015 0.000 2.163 29 Q HA 0.022 4.362 4.340 -0.000 0.000 0.198 29 Q C 2.198 178.194 176.000 -0.006 0.000 0.954 29 Q CA 0.808 56.613 55.803 0.003 0.000 0.851 29 Q CB -0.217 28.518 28.738 -0.005 0.000 0.928 29 Q HN 0.539 nan 8.270 nan 0.000 0.459 30 M N 0.365 119.950 119.600 -0.026 0.000 2.279 30 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 30 M C 1.697 177.983 176.300 -0.024 0.000 1.062 30 M CA 0.921 56.190 55.300 -0.051 0.000 1.099 30 M CB -0.041 32.485 32.600 -0.124 0.000 1.394 30 M HN 0.100 nan 8.290 nan 0.000 0.426 31 V N 0.814 120.743 119.914 0.025 0.000 2.323 31 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 31 V C 2.647 178.762 176.094 0.035 0.000 1.041 31 V CA 1.747 64.088 62.300 0.069 0.000 1.025 31 V CB -1.264 30.631 31.823 0.120 0.000 0.656 31 V HN 0.615 nan 8.190 nan 0.000 0.451 32 A N -0.482 122.353 122.820 0.025 0.000 2.125 32 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 32 A C 1.903 179.493 177.584 0.010 0.000 1.156 32 A CA 1.466 53.513 52.037 0.016 0.000 0.671 32 A CB -0.339 18.669 19.000 0.013 0.000 0.794 32 A HN 0.679 nan 8.150 nan 0.000 0.459 33 E N -0.486 119.716 120.200 0.004 0.000 2.476 33 E HA 0.301 4.651 4.350 -0.000 0.000 0.196 33 E C 1.824 178.424 176.600 0.000 0.000 1.029 33 E CA 0.302 56.704 56.400 0.002 0.000 0.896 33 E CB -0.038 29.661 29.700 -0.002 0.000 1.012 33 E HN 0.556 nan 8.360 nan 0.000 0.475 34 A N 2.568 125.387 122.820 -0.001 0.000 1.935 34 A HA -0.384 3.936 4.320 -0.000 0.000 0.224 34 A C 1.865 179.448 177.584 -0.001 0.000 1.324 34 A CA 2.479 54.511 52.037 -0.008 0.000 0.686 34 A CB -1.020 17.983 19.000 0.004 0.000 0.837 34 A HN 0.347 nan 8.150 nan 0.000 0.481 35 N N -1.042 117.664 118.700 0.009 0.000 2.309 35 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 35 N C 1.711 177.234 175.510 0.022 0.000 1.018 35 N CA 1.240 54.299 53.050 0.016 0.000 0.876 35 N CB -0.113 38.384 38.487 0.017 0.000 0.972 35 N HN 0.585 nan 8.380 nan 0.000 0.434 36 K N 0.696 121.108 120.400 0.020 0.000 2.116 36 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 36 K C 2.032 178.654 176.600 0.037 0.000 1.052 36 K CA 0.395 56.698 56.287 0.027 0.000 0.952 36 K CB 0.009 32.522 32.500 0.022 0.000 0.729 36 K HN 0.125 nan 8.250 nan 0.000 0.446 37 R N 1.544 122.061 120.500 0.028 0.000 2.073 37 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 37 R C 2.217 178.554 176.300 0.061 0.000 1.134 37 R CA 1.225 57.348 56.100 0.039 0.000 0.952 37 R CB -0.297 30.005 30.300 0.003 0.000 0.850 37 R HN 0.083 nan 8.270 nan 0.000 0.433 38 L N 0.750 122.000 121.223 0.046 0.000 2.017 38 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 38 L C 2.204 179.130 176.870 0.093 0.000 1.073 38 L CA 1.348 56.240 54.840 0.087 0.000 0.745 38 L CB -0.633 41.468 42.059 0.070 0.000 0.894 38 L HN 0.235 nan 8.230 nan 0.000 0.432 39 D N 0.394 120.835 120.400 0.067 0.000 2.133 39 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 39 D C 2.230 178.574 176.300 0.072 0.000 1.001 39 D CA 1.762 55.799 54.000 0.061 0.000 0.844 39 D CB -0.078 40.749 40.800 0.046 0.000 0.944 39 D HN 0.360 nan 8.370 nan 0.000 0.447 40 A N 0.511 123.378 122.820 0.080 0.000 1.908 40 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 40 A C 2.588 180.241 177.584 0.116 0.000 1.181 40 A CA 1.492 53.586 52.037 0.095 0.000 0.627 40 A CB -0.717 18.345 19.000 0.103 0.000 0.818 40 A HN 0.184 nan 8.150 nan 0.000 0.445 41 V N 0.429 120.424 119.914 0.135 0.000 2.379 41 V HA -0.187 3.933 4.120 -0.000 0.000 0.245 41 V C 2.410 178.570 176.094 0.110 0.000 1.044 41 V CA 2.153 64.544 62.300 0.152 0.000 1.036 41 V CB -0.926 31.048 31.823 0.251 0.000 0.664 41 V HN 0.746 nan 8.190 nan 0.000 0.453 42 N N 0.462 119.222 118.700 0.100 0.000 2.142 42 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 42 N C 1.970 177.514 175.510 0.057 0.000 1.023 42 N CA 1.579 54.673 53.050 0.072 0.000 0.852 42 N CB -0.146 38.381 38.487 0.067 0.000 0.998 42 N HN 0.353 nan 8.380 nan 0.000 0.424 43 R N -0.232 120.304 120.500 0.060 0.000 2.075 43 R HA 0.070 4.410 4.340 -0.000 0.000 0.232 43 R C 2.201 178.533 176.300 0.053 0.000 1.126 43 R CA 1.225 57.355 56.100 0.050 0.000 0.963 43 R CB -0.269 30.060 30.300 0.048 0.000 0.858 43 R HN 0.328 nan 8.270 nan 0.000 0.435 44 I N 0.012 120.625 120.570 0.071 0.000 2.252 44 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 44 I C 2.028 178.176 176.117 0.052 0.000 1.102 44 I CA 1.312 62.659 61.300 0.078 0.000 1.385 44 I CB -0.373 37.700 38.000 0.122 0.000 1.064 44 I HN 0.170 nan 8.210 nan 0.000 0.414 45 T N 0.815 115.395 114.554 0.042 0.000 2.737 45 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 45 T C 1.901 176.610 174.700 0.016 0.000 1.038 45 T CA 1.427 63.537 62.100 0.018 0.000 1.144 45 T CB -0.302 68.573 68.868 0.012 0.000 0.866 45 T HN 0.453 nan 8.240 nan 0.000 0.434 46 A N 1.013 123.847 122.820 0.023 0.000 2.248 46 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 46 A C 1.512 179.106 177.584 0.016 0.000 1.174 46 A CA 0.967 53.016 52.037 0.018 0.000 0.750 46 A CB -0.530 18.483 19.000 0.022 0.000 0.780 46 A HN 0.584 nan 8.150 nan 0.000 0.478 47 N N -1.793 116.918 118.700 0.019 0.000 2.240 47 N HA 0.331 5.071 4.740 -0.000 0.000 0.240 47 N C 1.273 176.793 175.510 0.017 0.000 1.277 47 N CA 0.444 53.504 53.050 0.017 0.000 0.873 47 N CB 0.510 39.009 38.487 0.020 0.000 1.222 47 N HN 0.291 nan 8.380 nan 0.000 0.507 48 A N 0.553 123.381 122.820 0.013 0.000 1.917 48 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 48 A C 2.186 179.776 177.584 0.009 0.000 1.182 48 A CA 2.224 54.267 52.037 0.011 0.000 0.633 48 A CB -0.591 18.405 19.000 -0.006 0.000 0.819 48 A HN 0.389 nan 8.150 nan 0.000 0.448 49 S N -1.651 114.053 115.700 0.006 0.000 2.414 49 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 49 S C 1.814 176.419 174.600 0.008 0.000 1.022 49 S CA 1.402 59.606 58.200 0.007 0.000 0.958 49 S CB -0.808 62.396 63.200 0.006 0.000 0.797 49 S HN 0.477 nan 8.310 nan 0.000 0.493 50 T N 2.732 117.291 114.554 0.007 0.000 2.708 50 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 50 T C 1.926 176.627 174.700 0.001 0.000 1.037 50 T CA 1.428 63.531 62.100 0.004 0.000 1.146 50 T CB -0.571 68.299 68.868 0.004 0.000 0.865 50 T HN 0.248 nan 8.240 nan 0.000 0.435 51 V N 1.327 121.245 119.914 0.006 0.000 2.287 51 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 51 V C 2.618 178.714 176.094 0.003 0.000 1.053 51 V CA 1.544 63.847 62.300 0.006 0.000 1.027 51 V CB -0.779 31.061 31.823 0.028 0.000 0.646 51 V HN 0.312 nan 8.190 nan 0.000 0.447 52 V N 0.785 120.705 119.914 0.010 0.000 2.223 52 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 52 V C 2.764 178.851 176.094 -0.012 0.000 1.045 52 V CA 2.528 64.831 62.300 0.005 0.000 1.000 52 V CB -1.104 30.727 31.823 0.014 0.000 0.635 52 V HN 0.758 nan 8.190 nan 0.000 0.445 53 S N 0.823 116.523 115.700 -0.000 0.000 2.370 53 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 53 S C 1.811 176.402 174.600 -0.015 0.000 1.033 53 S CA 1.941 60.144 58.200 0.005 0.000 1.011 53 S CB -0.735 62.477 63.200 0.019 0.000 0.852 53 S HN 0.610 nan 8.310 nan 0.000 0.457 54 N N 2.570 121.258 118.700 -0.021 0.000 2.142 54 N HA 0.104 4.844 4.740 -0.000 0.000 0.186 54 N C 2.031 177.501 175.510 -0.065 0.000 1.023 54 N CA 1.492 54.523 53.050 -0.032 0.000 0.852 54 N CB -1.046 37.426 38.487 -0.025 0.000 0.998 54 N HN 0.636 nan 8.380 nan 0.000 0.424 55 A N 0.989 123.764 122.820 -0.075 0.000 1.898 55 A HA 0.064 4.384 4.320 -0.000 0.000 0.216 55 A C 2.365 179.828 177.584 -0.201 0.000 1.181 55 A CA 1.825 53.796 52.037 -0.109 0.000 0.620 55 A CB -0.821 18.132 19.000 -0.079 0.000 0.819 55 A HN 0.303 nan 8.150 nan 0.000 0.442 56 A N -0.061 122.626 122.820 -0.223 0.000 1.883 56 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 56 A C 2.260 179.479 177.584 -0.608 0.000 1.186 56 A CA 1.920 53.675 52.037 -0.470 0.000 0.624 56 A CB -0.556 18.313 19.000 -0.218 0.000 0.822 56 A HN 0.576 nan 8.150 nan 0.000 0.444 57 R N -0.362 120.022 120.500 -0.194 0.000 2.083 57 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 57 R C 2.308 178.557 176.300 -0.085 0.000 1.137 57 R CA 1.674 57.749 56.100 -0.042 0.000 0.951 57 R CB -0.502 29.814 30.300 0.028 0.000 0.851 57 R HN 0.420 nan 8.270 nan 0.000 0.434 58 A N 1.253 124.006 122.820 -0.111 0.000 1.908 58 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 58 A C 2.078 179.596 177.584 -0.110 0.000 1.181 58 A CA 1.544 53.532 52.037 -0.082 0.000 0.627 58 A CB -0.735 18.219 19.000 -0.075 0.000 0.818 58 A HN 0.432 nan 8.150 nan 0.000 0.445 59 L N -1.317 119.765 121.223 -0.236 0.000 2.046 59 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 59 L C 2.073 178.877 176.870 -0.110 0.000 1.077 59 L CA 2.011 56.707 54.840 -0.240 0.000 0.747 59 L CB -0.826 40.990 42.059 -0.405 0.000 0.896 59 L HN 0.330 nan 8.230 nan 0.000 0.432 60 F N -0.046 119.905 119.950 0.001 0.000 2.259 60 F HA 0.081 4.608 4.527 0.000 0.000 0.298 60 F C 2.543 178.345 175.800 0.003 0.000 1.088 60 F CA 0.652 58.654 58.000 0.004 0.000 1.358 60 F CB -1.663 37.342 39.000 0.009 0.000 1.040 60 F HN 0.188 nan 8.300 nan 0.000 0.505 61 A N -0.278 122.631 122.820 0.148 0.000 1.930 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 61 A C 2.177 179.796 177.584 0.058 0.000 1.175 61 A CA 1.707 53.797 52.037 0.088 0.000 0.627 61 A CB -0.763 18.268 19.000 0.052 0.000 0.815 61 A HN 0.392 nan 8.150 nan 0.000 0.443 62 E N -0.737 119.488 120.200 0.041 0.000 2.216 62 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 62 E C 0.529 177.151 176.600 0.037 0.000 0.988 62 E CA 0.645 57.059 56.400 0.023 0.000 0.834 62 E CB 0.067 29.766 29.700 -0.002 0.000 0.772 62 E HN 0.654 nan 8.360 nan 0.000 0.479 63 Q N -0.456 119.385 119.800 0.069 0.000 3.300 63 Q HA 0.156 4.496 4.340 -0.000 0.000 0.271 63 Q C -2.238 173.818 176.000 0.094 0.000 0.926 63 Q CA -1.503 54.344 55.803 0.073 0.000 0.788 63 Q CB 1.656 30.438 28.738 0.073 0.000 1.385 63 Q HN 0.155 nan 8.270 nan 0.000 0.424 64 P HA -0.234 nan 4.420 nan 0.000 0.220 64 P C 1.472 178.787 177.300 0.025 0.000 1.148 64 P CA 1.072 64.202 63.100 0.050 0.000 0.803 64 P CB 0.231 31.947 31.700 0.026 0.000 0.782 65 Q N 0.338 120.151 119.800 0.020 0.000 2.308 65 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 65 Q C 1.805 177.809 176.000 0.007 0.000 0.985 65 Q CA 1.522 57.326 55.803 0.003 0.000 0.881 65 Q CB -1.493 27.247 28.738 0.002 0.000 0.917 65 Q HN 0.310 nan 8.270 nan 0.000 0.443 66 L N 0.658 121.904 121.223 0.038 0.000 2.141 66 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 66 L C 2.393 179.249 176.870 -0.024 0.000 1.094 66 L CA 1.333 56.199 54.840 0.043 0.000 0.763 66 L CB -0.317 41.832 42.059 0.150 0.000 0.908 66 L HN 0.321 nan 8.230 nan 0.000 0.437 67 I N -3.979 116.552 120.570 -0.065 0.000 4.082 67 I HA 0.375 4.545 4.170 -0.000 0.000 0.337 67 I C 1.063 177.162 176.117 -0.030 0.000 1.352 67 I CA -0.540 60.700 61.300 -0.100 0.000 1.097 67 I CB -0.036 37.807 38.000 -0.261 0.000 1.048 67 I HN -0.080 nan 8.210 nan 0.000 0.393 68 A N 2.770 125.550 122.820 -0.065 0.000 2.483 68 A HA 0.387 4.707 4.320 -0.000 0.000 0.238 68 A C -2.283 175.112 177.584 -0.315 0.000 1.070 68 A CA -0.776 51.179 52.037 -0.137 0.000 0.770 68 A CB -0.756 18.181 19.000 -0.104 0.000 1.008 68 A HN 0.147 nan 8.150 nan 0.000 0.497 69 P HA 0.254 nan 4.420 nan 0.000 0.264 69 P C 1.083 178.045 177.300 -0.565 0.000 1.183 69 P CA 1.813 64.145 63.100 -1.280 0.000 0.763 69 P CB 0.661 31.774 31.700 -0.979 0.000 0.807 70 G N 1.687 110.268 108.800 -0.366 0.000 2.279 70 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.223 70 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.223 70 G C 0.608 175.500 174.900 -0.014 0.000 1.015 70 G CA -0.179 44.860 45.100 -0.101 0.000 0.621 70 G HN 0.881 nan 8.290 nan 0.000 0.506 71 G N -0.437 108.355 108.800 -0.012 0.000 2.562 71 G HA2 0.435 4.395 3.960 -0.000 0.000 0.275 71 G HA3 0.435 4.395 3.960 -0.000 0.000 0.275 71 G C 0.761 175.700 174.900 0.066 0.000 1.196 71 G CA 0.480 45.594 45.100 0.024 0.000 0.908 71 G HN 0.280 nan 8.290 nan 0.000 0.524 72 N N 0.029 118.753 118.700 0.040 0.000 2.381 72 N HA -0.073 4.667 4.740 -0.000 0.000 0.182 72 N C 1.737 177.266 175.510 0.030 0.000 1.025 72 N CA 0.747 53.818 53.050 0.035 0.000 0.888 72 N CB 0.059 38.554 38.487 0.014 0.000 0.965 72 N HN 0.436 nan 8.380 nan 0.000 0.438 73 A N -0.274 122.556 122.820 0.017 0.000 2.460 73 A HA 0.087 4.407 4.320 -0.000 0.000 0.258 73 A C -0.131 177.418 177.584 -0.059 0.000 1.300 73 A CA -0.493 51.521 52.037 -0.038 0.000 0.913 73 A CB -0.237 18.700 19.000 -0.105 0.000 1.031 73 A HN 0.396 nan 8.150 nan 0.000 0.512 74 Y N 0.717 120.956 120.300 -0.101 0.000 2.335 74 Y HA 0.481 5.031 4.550 -0.000 0.000 0.323 74 Y C 0.170 176.031 175.900 -0.065 0.000 1.224 74 Y CA -0.548 57.494 58.100 -0.096 0.000 1.241 74 Y CB 0.777 39.193 38.460 -0.074 0.000 1.235 74 Y HN 1.051 nan 8.280 nan 0.000 0.492 75 A N 2.880 125.121 122.820 -0.964 0.000 2.435 75 A HA -0.104 4.216 4.320 -0.000 0.000 0.686 75 A C 0.873 178.274 177.584 -0.305 0.000 0.138 75 A CA 0.248 51.913 52.037 -0.619 0.000 0.024 75 A CB -1.917 16.857 19.000 -0.377 0.000 3.974 75 A HN 1.047 nan 8.150 nan 0.000 0.548 76 S N 1.079 116.639 115.700 -0.234 0.000 2.378 76 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 76 S C 1.593 176.137 174.600 -0.093 0.000 1.052 76 S CA 2.371 60.491 58.200 -0.134 0.000 1.084 76 S CB -0.423 62.717 63.200 -0.100 0.000 0.950 76 S HN 1.156 nan 8.310 nan 0.000 0.440 77 D N 0.521 120.868 120.400 -0.088 0.000 2.154 77 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 77 D C 2.249 178.526 176.300 -0.038 0.000 1.003 77 D CA 1.528 55.497 54.000 -0.053 0.000 0.849 77 D CB 0.048 40.818 40.800 -0.051 0.000 0.942 77 D HN 0.301 nan 8.370 nan 0.000 0.446 78 R N -0.949 119.518 120.500 -0.055 0.000 2.062 78 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 78 R C 2.328 178.618 176.300 -0.017 0.000 1.125 78 R CA 1.113 57.197 56.100 -0.027 0.000 0.966 78 R CB -0.489 29.793 30.300 -0.030 0.000 0.861 78 R HN 0.294 nan 8.270 nan 0.000 0.433 79 M N 1.445 121.012 119.600 -0.055 0.000 2.089 79 M HA -0.186 4.294 4.480 -0.000 0.000 0.257 79 M C 2.159 178.472 176.300 0.020 0.000 1.071 79 M CA 2.026 57.303 55.300 -0.038 0.000 1.096 79 M CB -0.490 32.055 32.600 -0.092 0.000 1.330 79 M HN 0.156 nan 8.290 nan 0.000 0.403 80 A N -0.360 122.461 122.820 0.002 0.000 1.877 80 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 80 A C 2.415 180.022 177.584 0.038 0.000 1.186 80 A CA 2.375 54.424 52.037 0.019 0.000 0.620 80 A CB -1.563 17.439 19.000 0.003 0.000 0.822 80 A HN 0.713 nan 8.150 nan 0.000 0.443 81 A N -1.011 121.830 122.820 0.035 0.000 1.908 81 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 81 A C 2.446 180.078 177.584 0.081 0.000 1.181 81 A CA 1.898 53.968 52.037 0.054 0.000 0.627 81 A CB -1.441 17.591 19.000 0.052 0.000 0.818 81 A HN 0.917 nan 8.150 nan 0.000 0.445 82 C N -0.441 118.911 119.300 0.087 0.000 2.462 82 C HA -0.005 4.455 4.460 -0.000 0.000 0.278 82 C C 2.593 177.655 174.990 0.119 0.000 1.253 82 C CA 1.098 60.185 59.018 0.115 0.000 1.713 82 C CB -1.589 26.241 27.740 0.150 0.000 2.049 82 C HN 0.584 nan 8.230 nan 0.000 0.477 83 L N 0.759 122.057 121.223 0.124 0.000 2.013 83 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 83 L C 3.103 180.014 176.870 0.069 0.000 1.073 83 L CA 2.169 57.067 54.840 0.097 0.000 0.753 83 L CB -0.961 41.154 42.059 0.093 0.000 0.890 83 L HN 0.430 nan 8.230 nan 0.000 0.432 84 R N 0.213 120.751 120.500 0.065 0.000 2.117 84 R HA -0.209 4.131 4.340 -0.000 0.000 0.243 84 R C 1.761 178.101 176.300 0.067 0.000 1.143 84 R CA 2.152 58.284 56.100 0.054 0.000 0.968 84 R CB -0.240 30.090 30.300 0.051 0.000 0.863 84 R HN 0.390 nan 8.270 nan 0.000 0.444 85 D N -0.159 120.297 120.400 0.093 0.000 2.123 85 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 85 D C 2.012 178.372 176.300 0.100 0.000 0.976 85 D CA 1.001 55.072 54.000 0.118 0.000 0.831 85 D CB -0.091 40.821 40.800 0.187 0.000 0.974 85 D HN 0.156 nan 8.370 nan 0.000 0.469 86 M N 0.404 120.053 119.600 0.081 0.000 2.080 86 M HA -0.153 4.327 4.480 -0.000 0.000 0.260 86 M C 2.179 178.509 176.300 0.051 0.000 1.068 86 M CA 1.285 56.623 55.300 0.063 0.000 1.109 86 M CB -0.920 31.704 32.600 0.039 0.000 1.342 86 M HN 0.143 nan 8.290 nan 0.000 0.405 87 E N 0.697 120.920 120.200 0.037 0.000 2.051 87 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 87 E C 2.046 178.637 176.600 -0.014 0.000 0.991 87 E CA 1.153 57.558 56.400 0.008 0.000 0.799 87 E CB -0.047 29.656 29.700 0.004 0.000 0.748 87 E HN 0.443 nan 8.360 nan 0.000 0.449 88 I N 0.826 121.407 120.570 0.019 0.000 2.127 88 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 88 I C 2.411 178.576 176.117 0.080 0.000 1.075 88 I CA 1.220 62.546 61.300 0.044 0.000 1.334 88 I CB -0.237 37.834 38.000 0.120 0.000 1.040 88 I HN 0.209 nan 8.210 nan 0.000 0.405 89 I N -0.093 120.527 120.570 0.083 0.000 2.208 89 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 89 I C 2.466 178.568 176.117 -0.026 0.000 1.097 89 I CA 1.295 62.633 61.300 0.063 0.000 1.363 89 I CB -0.372 37.669 38.000 0.069 0.000 1.051 89 I HN 0.244 nan 8.210 nan 0.000 0.413 90 L N 0.926 122.131 121.223 -0.029 0.000 2.046 90 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 90 L C 2.640 179.389 176.870 -0.203 0.000 1.077 90 L CA 1.735 56.531 54.840 -0.073 0.000 0.747 90 L CB -0.598 41.472 42.059 0.018 0.000 0.896 90 L HN 0.106 nan 8.230 nan 0.000 0.432 91 R N -1.923 118.410 120.500 -0.277 0.000 2.073 91 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 91 R C 2.286 178.034 176.300 -0.920 0.000 1.134 91 R CA 2.081 57.834 56.100 -0.579 0.000 0.952 91 R CB -0.545 29.379 30.300 -0.626 0.000 0.850 91 R HN 0.401 nan 8.270 nan 0.000 0.433 92 Y N 0.016 119.986 120.300 -0.549 0.000 2.242 92 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 92 Y C 2.331 178.036 175.900 -0.324 0.000 1.137 92 Y CA 1.214 59.056 58.100 -0.431 0.000 1.181 92 Y CB -0.353 37.983 38.460 -0.207 0.000 0.989 92 Y HN -0.116 nan 8.280 nan 0.000 0.527 93 V N -0.129 119.657 119.914 -0.213 0.000 2.252 93 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 93 V C 2.599 178.550 176.094 -0.239 0.000 1.056 93 V CA 2.591 64.698 62.300 -0.322 0.000 1.022 93 V CB -1.420 29.987 31.823 -0.695 0.000 0.641 93 V HN 0.650 nan 8.190 nan 0.000 0.445 94 T N -1.805 112.626 114.554 -0.204 0.000 2.720 94 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 94 T C 1.850 176.587 174.700 0.062 0.000 1.037 94 T CA 1.917 63.977 62.100 -0.067 0.000 1.144 94 T CB -0.560 68.266 68.868 -0.070 0.000 0.864 94 T HN 0.399 nan 8.240 nan 0.000 0.444 95 Y N 2.393 122.620 120.300 -0.123 0.000 2.081 95 Y HA 0.035 4.585 4.550 -0.000 0.000 0.280 95 Y C 3.244 179.116 175.900 -0.048 0.000 1.163 95 Y CA 0.263 58.307 58.100 -0.093 0.000 1.135 95 Y CB -1.683 36.711 38.460 -0.109 0.000 0.970 95 Y HN 0.397 nan 8.280 nan 0.000 0.498 96 A N -0.064 122.736 122.820 -0.032 0.000 1.892 96 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 96 A C 2.592 179.963 177.584 -0.356 0.000 1.188 96 A CA 2.384 54.190 52.037 -0.386 0.000 0.631 96 A CB -1.300 17.132 19.000 -0.947 0.000 0.822 96 A HN 0.248 nan 8.150 nan 0.000 0.447 97 V N -1.302 118.507 119.914 -0.176 0.000 2.282 97 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 97 V C 2.312 178.513 176.094 0.179 0.000 1.057 97 V CA 2.342 64.732 62.300 0.150 0.000 1.032 97 V CB -0.960 30.987 31.823 0.207 0.000 0.645 97 V HN 0.648 nan 8.190 nan 0.000 0.447 98 F N 1.083 121.054 119.950 0.035 0.000 2.171 98 F HA -0.139 4.388 4.527 0.000 0.000 0.300 98 F C 2.124 177.945 175.800 0.036 0.000 1.090 98 F CA 1.581 59.608 58.000 0.045 0.000 1.293 98 F CB -0.204 38.827 39.000 0.051 0.000 1.013 98 F HN 0.086 nan 8.300 nan 0.000 0.486 99 A N -0.359 122.585 122.820 0.208 0.000 2.147 99 A HA 0.344 4.664 4.320 -0.000 0.000 0.211 99 A C 1.749 179.345 177.584 0.021 0.000 1.160 99 A CA 0.664 52.767 52.037 0.110 0.000 0.781 99 A CB -1.132 17.963 19.000 0.159 0.000 0.842 99 A HN 0.898 nan 8.150 nan 0.000 0.475 100 G N -0.536 108.289 108.800 0.042 0.000 2.246 100 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.273 100 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.273 100 G C -0.319 174.640 174.900 0.098 0.000 1.055 100 G CA 0.693 45.835 45.100 0.070 0.000 0.851 100 G HN 0.812 nan 8.290 nan 0.000 0.500 101 D N -2.231 118.228 120.400 0.099 0.000 2.836 101 D HA 0.622 5.262 4.640 -0.000 0.000 0.215 101 D C 0.845 177.178 176.300 0.054 0.000 1.255 101 D CA 0.412 54.490 54.000 0.131 0.000 0.822 101 D CB 0.453 41.337 40.800 0.139 0.000 1.656 101 D HN 0.551 nan 8.370 nan 0.000 0.511 102 A N 1.951 124.864 122.820 0.154 0.000 2.121 102 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 102 A C 1.982 179.591 177.584 0.041 0.000 1.154 102 A CA 1.709 53.795 52.037 0.083 0.000 0.679 102 A CB -0.662 18.490 19.000 0.253 0.000 0.795 102 A HN 0.600 nan 8.150 nan 0.000 0.458 103 S N 0.836 116.586 115.700 0.083 0.000 2.353 103 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 103 S C 2.155 176.755 174.600 -0.001 0.000 1.035 103 S CA 1.510 59.742 58.200 0.054 0.000 1.025 103 S CB -1.064 62.184 63.200 0.078 0.000 0.902 103 S HN 1.025 nan 8.310 nan 0.000 0.440 104 A N 2.461 125.293 122.820 0.019 0.000 1.896 104 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 104 A C 2.318 179.936 177.584 0.055 0.000 1.206 104 A CA 2.130 54.211 52.037 0.075 0.000 0.647 104 A CB -1.218 17.880 19.000 0.163 0.000 0.828 104 A HN 0.616 nan 8.150 nan 0.000 0.455 105 L N -0.621 120.625 121.223 0.037 0.000 1.994 105 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 105 L C 2.304 179.106 176.870 -0.113 0.000 1.071 105 L CA 2.603 57.417 54.840 -0.044 0.000 0.745 105 L CB -0.710 41.324 42.059 -0.042 0.000 0.892 105 L HN 0.387 nan 8.230 nan 0.000 0.431 106 E N 0.269 120.439 120.200 -0.051 0.000 2.049 106 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 106 E C 1.956 178.502 176.600 -0.090 0.000 1.007 106 E CA 1.795 58.166 56.400 -0.049 0.000 0.809 106 E CB -0.482 29.218 29.700 0.000 0.000 0.749 106 E HN 0.624 nan 8.360 nan 0.000 0.450 107 D N -0.114 120.231 120.400 -0.091 0.000 2.103 107 D HA -0.059 4.581 4.640 -0.000 0.000 0.199 107 D C 1.829 178.042 176.300 -0.146 0.000 0.978 107 D CA 0.839 54.778 54.000 -0.101 0.000 0.829 107 D CB -0.190 40.554 40.800 -0.093 0.000 0.981 107 D HN 0.116 nan 8.370 nan 0.000 0.464 108 R N -0.687 119.688 120.500 -0.207 0.000 2.317 108 R HA 0.193 4.533 4.340 -0.000 0.000 0.208 108 R C 1.251 177.225 176.300 -0.543 0.000 0.914 108 R CA 0.036 55.964 56.100 -0.287 0.000 1.060 108 R CB 0.454 30.659 30.300 -0.158 0.000 1.015 108 R HN 0.224 nan 8.270 nan 0.000 0.498 109 C N -1.254 117.720 119.300 -0.545 0.000 3.108 109 C HA 0.250 4.710 4.460 -0.000 0.000 0.459 109 C C 1.975 176.791 174.990 -0.291 0.000 1.439 109 C CA -0.208 58.468 59.018 -0.570 0.000 2.376 109 C CB -0.277 26.910 27.740 -0.921 0.000 2.844 109 C HN 0.318 nan 8.230 nan 0.000 0.516 110 L N 1.912 123.007 121.223 -0.215 0.000 2.131 110 L HA 0.087 4.427 4.340 -0.000 0.000 0.206 110 L C 0.724 177.529 176.870 -0.108 0.000 1.087 110 L CA 0.927 55.692 54.840 -0.124 0.000 0.767 110 L CB -0.859 41.157 42.059 -0.071 0.000 0.917 110 L HN 0.481 nan 8.230 nan 0.000 0.441 111 N N 0.983 119.619 118.700 -0.107 0.000 2.414 111 N HA 0.096 4.836 4.740 -0.000 0.000 0.268 111 N C 0.944 176.399 175.510 -0.091 0.000 1.286 111 N CA 1.185 54.186 53.050 -0.082 0.000 0.896 111 N CB 0.690 39.133 38.487 -0.073 0.000 1.093 111 N HN 0.370 nan 8.380 nan 0.000 0.480 112 G N 2.689 111.444 108.800 -0.075 0.000 2.205 112 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.261 112 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.261 112 G C 0.763 175.593 174.900 -0.115 0.000 0.980 112 G CA 0.406 45.459 45.100 -0.079 0.000 0.632 112 G HN 0.591 nan 8.290 nan 0.000 0.533 113 L N 1.307 122.440 121.223 -0.150 0.000 2.046 113 L HA 0.136 4.476 4.340 -0.000 0.000 0.208 113 L C 2.741 179.472 176.870 -0.232 0.000 1.077 113 L CA 3.057 57.741 54.840 -0.260 0.000 0.747 113 L CB -0.615 41.292 42.059 -0.253 0.000 0.896 113 L HN 0.503 nan 8.230 nan 0.000 0.432 114 R N -0.444 120.008 120.500 -0.080 0.000 2.091 114 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 114 R C 1.983 178.291 176.300 0.013 0.000 1.136 114 R CA 1.744 57.853 56.100 0.016 0.000 0.959 114 R CB -0.289 30.030 30.300 0.032 0.000 0.856 114 R HN 0.555 nan 8.270 nan 0.000 0.437 115 E N 0.222 120.408 120.200 -0.022 0.000 2.072 115 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 115 E C 1.909 178.498 176.600 -0.018 0.000 0.985 115 E CA 1.709 58.102 56.400 -0.011 0.000 0.801 115 E CB -0.959 28.731 29.700 -0.016 0.000 0.750 115 E HN 0.309 nan 8.360 nan 0.000 0.452 116 T N 1.631 116.139 114.554 -0.077 0.000 2.570 116 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 116 T C 1.796 176.499 174.700 0.004 0.000 1.071 116 T CA 2.022 64.068 62.100 -0.090 0.000 1.172 116 T CB -0.704 68.034 68.868 -0.217 0.000 0.864 116 T HN 0.111 nan 8.240 nan 0.000 0.421 117 Y N 1.297 121.602 120.300 0.007 0.000 2.069 117 Y HA -0.174 4.376 4.550 -0.000 0.000 0.278 117 Y C 3.125 179.033 175.900 0.013 0.000 1.175 117 Y CA 0.734 58.842 58.100 0.013 0.000 1.134 117 Y CB -1.384 37.085 38.460 0.016 0.000 0.965 117 Y HN 0.183 nan 8.280 nan 0.000 0.498 118 S N -0.510 115.285 115.700 0.160 0.000 2.374 118 S HA -0.251 4.219 4.470 -0.000 0.000 0.227 118 S C 2.313 176.954 174.600 0.069 0.000 1.037 118 S CA 1.260 59.516 58.200 0.093 0.000 1.024 118 S CB -0.596 62.642 63.200 0.063 0.000 0.861 118 S HN 0.491 nan 8.310 nan 0.000 0.456 119 A N 0.873 123.729 122.820 0.059 0.000 1.902 119 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 119 A C 2.161 179.776 177.584 0.052 0.000 1.181 119 A CA 1.406 53.469 52.037 0.043 0.000 0.623 119 A CB -0.682 18.334 19.000 0.028 0.000 0.818 119 A HN 0.561 nan 8.150 nan 0.000 0.443 120 L N -1.705 119.565 121.223 0.078 0.000 2.156 120 L HA 0.117 4.457 4.340 -0.000 0.000 0.208 120 L C 1.797 178.708 176.870 0.068 0.000 1.095 120 L CA 0.860 55.749 54.840 0.080 0.000 0.770 120 L CB -0.247 41.886 42.059 0.124 0.000 0.914 120 L HN 0.621 nan 8.230 nan 0.000 0.439 121 G N -0.280 108.562 108.800 0.070 0.000 2.130 121 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 121 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 121 G C 0.202 175.122 174.900 0.032 0.000 0.999 121 G CA 0.057 45.185 45.100 0.047 0.000 0.686 121 G HN 0.219 nan 8.290 nan 0.000 0.515 122 T N 3.040 117.618 114.554 0.040 0.000 2.794 122 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 122 T C -1.922 172.712 174.700 -0.111 0.000 0.949 122 T CA -0.564 61.497 62.100 -0.065 0.000 1.101 122 T CB 1.853 70.615 68.868 -0.176 0.000 0.905 122 T HN 0.191 nan 8.240 nan 0.000 0.516 123 P HA 0.186 nan 4.420 nan 0.000 0.268 123 P C 1.257 178.470 177.300 -0.145 0.000 1.541 123 P CA -0.240 62.811 63.100 -0.082 0.000 1.093 123 P CB 0.355 32.030 31.700 -0.042 0.000 1.551 124 G N 4.083 112.809 108.800 -0.124 0.000 2.556 124 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.220 124 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.220 124 G C 1.683 176.566 174.900 -0.030 0.000 1.156 124 G CA 1.386 46.444 45.100 -0.069 0.000 0.766 124 G HN 0.524 nan 8.290 nan 0.000 0.583 125 S N 0.405 116.099 115.700 -0.010 0.000 2.380 125 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 125 S C 2.414 177.006 174.600 -0.013 0.000 1.043 125 S CA 2.131 60.331 58.200 -0.000 0.000 1.038 125 S CB -0.620 62.582 63.200 0.003 0.000 0.872 125 S HN 0.281 nan 8.310 nan 0.000 0.456 126 S N 1.205 116.885 115.700 -0.033 0.000 2.383 126 S HA 0.006 4.476 4.470 -0.000 0.000 0.227 126 S C 1.958 176.532 174.600 -0.044 0.000 1.026 126 S CA 1.136 59.316 58.200 -0.032 0.000 0.981 126 S CB -0.583 62.602 63.200 -0.025 0.000 0.818 126 S HN 0.468 nan 8.310 nan 0.000 0.472 127 V N 2.225 122.094 119.914 -0.074 0.000 2.332 127 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 127 V C 2.672 178.770 176.094 0.008 0.000 1.055 127 V CA 1.708 63.978 62.300 -0.051 0.000 1.038 127 V CB -1.307 30.469 31.823 -0.078 0.000 0.651 127 V HN 0.538 nan 8.190 nan 0.000 0.450 128 A N -0.181 122.650 122.820 0.018 0.000 1.908 128 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 128 A C 2.410 180.008 177.584 0.023 0.000 1.181 128 A CA 2.207 54.268 52.037 0.039 0.000 0.627 128 A CB -0.712 18.311 19.000 0.038 0.000 0.818 128 A HN 0.347 nan 8.150 nan 0.000 0.445 129 V N -0.158 119.755 119.914 -0.001 0.000 2.307 129 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 129 V C 2.830 178.907 176.094 -0.028 0.000 1.045 129 V CA 1.908 64.198 62.300 -0.016 0.000 1.024 129 V CB -1.504 30.305 31.823 -0.024 0.000 0.651 129 V HN 0.619 nan 8.190 nan 0.000 0.449 130 G N 0.013 108.789 108.800 -0.039 0.000 2.514 130 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 130 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 130 G C 1.709 176.608 174.900 -0.001 0.000 1.198 130 G CA 1.362 46.430 45.100 -0.053 0.000 0.780 130 G HN 0.350 nan 8.290 nan 0.000 0.565 131 V N 1.755 121.699 119.914 0.049 0.000 2.282 131 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 131 V C 3.163 179.317 176.094 0.100 0.000 1.057 131 V CA 2.249 64.626 62.300 0.127 0.000 1.032 131 V CB -1.196 30.719 31.823 0.153 0.000 0.645 131 V HN 0.486 nan 8.190 nan 0.000 0.447 132 G N -0.561 108.263 108.800 0.039 0.000 2.440 132 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 132 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 132 G C 1.665 176.520 174.900 -0.074 0.000 1.154 132 G CA 1.033 46.124 45.100 -0.014 0.000 0.767 132 G HN 0.495 nan 8.290 nan 0.000 0.552 133 K N -0.433 119.929 120.400 -0.063 0.000 2.025 133 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 133 K C 2.675 179.209 176.600 -0.110 0.000 1.049 133 K CA 1.182 57.419 56.287 -0.084 0.000 0.933 133 K CB -0.242 32.211 32.500 -0.078 0.000 0.714 133 K HN 0.268 nan 8.250 nan 0.000 0.438 134 M N 1.082 120.632 119.600 -0.084 0.000 2.108 134 M HA -0.222 4.258 4.480 -0.000 0.000 0.261 134 M C 2.322 178.400 176.300 -0.369 0.000 1.066 134 M CA 1.526 56.773 55.300 -0.089 0.000 1.107 134 M CB -0.211 32.446 32.600 0.094 0.000 1.356 134 M HN 0.056 nan 8.290 nan 0.000 0.406 135 K N 0.709 120.739 120.400 -0.617 0.000 2.044 135 K HA -0.229 4.091 4.320 -0.000 0.000 0.210 135 K C 1.666 177.915 176.600 -0.585 0.000 1.049 135 K CA 1.867 57.459 56.287 -1.159 0.000 0.927 135 K CB -0.133 31.971 32.500 -0.661 0.000 0.713 135 K HN 0.445 nan 8.250 nan 0.000 0.443 136 E N -0.347 119.666 120.200 -0.311 0.000 2.047 136 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 136 E C 1.984 178.492 176.600 -0.153 0.000 0.987 136 E CA 1.022 57.310 56.400 -0.186 0.000 0.799 136 E CB -0.112 29.515 29.700 -0.123 0.000 0.752 136 E HN 0.430 nan 8.360 nan 0.000 0.449 137 A N 1.480 124.214 122.820 -0.143 0.000 1.902 137 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 137 A C 2.363 179.897 177.584 -0.084 0.000 1.181 137 A CA 1.779 53.761 52.037 -0.092 0.000 0.623 137 A CB -0.703 18.255 19.000 -0.070 0.000 0.818 137 A HN 0.310 nan 8.150 nan 0.000 0.443 138 A N -0.091 122.651 122.820 -0.130 0.000 1.851 138 A HA -0.117 4.202 4.320 -0.000 0.000 0.216 138 A C 2.200 179.755 177.584 -0.048 0.000 1.195 138 A CA 1.634 53.631 52.037 -0.066 0.000 0.622 138 A CB -0.818 18.132 19.000 -0.084 0.000 0.831 138 A HN 0.473 nan 8.150 nan 0.000 0.444 139 L N -0.835 120.323 121.223 -0.108 0.000 2.042 139 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 139 L C 3.099 179.949 176.870 -0.033 0.000 1.076 139 L CA 1.225 56.031 54.840 -0.057 0.000 0.749 139 L CB -0.581 41.424 42.059 -0.089 0.000 0.893 139 L HN 0.486 nan 8.230 nan 0.000 0.432 140 A N -0.187 122.605 122.820 -0.046 0.000 1.972 140 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 140 A C 2.171 179.747 177.584 -0.014 0.000 1.169 140 A CA 1.492 53.511 52.037 -0.029 0.000 0.635 140 A CB -0.564 18.416 19.000 -0.035 0.000 0.810 140 A HN 0.397 nan 8.150 nan 0.000 0.446 141 I N -0.471 120.094 120.570 -0.009 0.000 2.406 141 I HA -0.146 4.024 4.170 -0.000 0.000 0.249 141 I C 2.456 178.583 176.117 0.017 0.000 1.122 141 I CA 1.147 62.451 61.300 0.006 0.000 1.431 141 I CB 0.071 38.078 38.000 0.012 0.000 1.087 141 I HN 0.311 nan 8.210 nan 0.000 0.424 142 V N -0.314 119.614 119.914 0.024 0.000 2.548 142 V HA -0.093 4.027 4.120 -0.000 0.000 0.249 142 V C 1.726 177.834 176.094 0.023 0.000 1.055 142 V CA 1.734 64.055 62.300 0.035 0.000 1.065 142 V CB -0.591 31.265 31.823 0.055 0.000 0.681 142 V HN 0.393 nan 8.190 nan 0.000 0.462 143 N N 1.021 119.728 118.700 0.013 0.000 2.467 143 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 143 N C 0.336 175.849 175.510 0.006 0.000 1.106 143 N CA 0.733 53.788 53.050 0.008 0.000 0.892 143 N CB -0.431 38.056 38.487 0.000 0.000 0.969 143 N HN 0.723 nan 8.380 nan 0.000 0.454 144 D N 1.498 121.902 120.400 0.007 0.000 2.401 144 D HA 0.046 4.686 4.640 -0.000 0.000 0.254 144 D C -1.479 174.825 176.300 0.007 0.000 1.192 144 D CA -1.415 52.588 54.000 0.005 0.000 0.885 144 D CB 1.228 42.031 40.800 0.005 0.000 1.147 144 D HN 0.040 nan 8.370 nan 0.000 0.478 145 P HA 0.078 nan 4.420 nan 0.000 0.225 145 P C -0.160 177.144 177.300 0.007 0.000 1.156 145 P CA 0.158 63.262 63.100 0.006 0.000 0.787 145 P CB -0.006 31.696 31.700 0.004 0.000 0.802 146 A N 0.562 123.386 122.820 0.006 0.000 2.565 146 A HA 0.371 4.691 4.320 -0.000 0.000 0.237 146 A C 1.530 179.120 177.584 0.009 0.000 1.053 146 A CA 0.727 52.768 52.037 0.007 0.000 0.755 146 A CB -1.287 17.717 19.000 0.006 0.000 0.980 146 A HN 0.396 nan 8.150 nan 0.000 0.506 147 G N 0.745 109.550 108.800 0.009 0.000 2.198 147 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 147 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 147 G C -0.056 174.851 174.900 0.012 0.000 1.025 147 G CA 0.724 45.830 45.100 0.010 0.000 0.769 147 G HN 1.437 nan 8.290 nan 0.000 0.507 148 I N -0.877 119.700 120.570 0.012 0.000 3.006 148 I HA 0.471 4.641 4.170 -0.000 0.000 0.306 148 I C 0.184 176.308 176.117 0.012 0.000 1.250 148 I CA -0.854 60.455 61.300 0.014 0.000 0.996 148 I CB 1.777 39.787 38.000 0.016 0.000 1.261 148 I HN -0.000 nan 8.210 nan 0.000 0.442 149 T N 6.029 120.590 114.554 0.012 0.000 2.853 149 T HA 0.238 4.588 4.350 -0.000 0.000 0.298 149 T C -2.349 172.357 174.700 0.010 0.000 0.978 149 T CA -0.414 61.693 62.100 0.011 0.000 1.152 149 T CB 0.030 68.905 68.868 0.011 0.000 0.914 149 T HN 0.286 nan 8.240 nan 0.000 0.539 150 P HA 0.541 nan 4.420 nan 0.000 0.271 150 P C 0.168 177.472 177.300 0.007 0.000 1.218 150 P CA -0.123 62.981 63.100 0.007 0.000 0.780 150 P CB 0.736 32.439 31.700 0.006 0.000 0.901 151 G N 0.370 109.174 108.800 0.007 0.000 2.349 151 G HA2 0.342 4.302 3.960 -0.000 0.000 0.294 151 G HA3 0.342 4.302 3.960 -0.000 0.000 0.294 151 G C -2.040 172.864 174.900 0.006 0.000 1.380 151 G CA -0.647 44.457 45.100 0.007 0.000 0.811 151 G HN 0.508 nan 8.290 nan 0.000 0.519 152 D N -1.257 119.146 120.400 0.005 0.000 2.280 152 D HA 0.520 5.160 4.640 -0.000 0.000 0.243 152 D C 0.544 176.847 176.300 0.006 0.000 1.129 152 D CA -0.280 53.723 54.000 0.004 0.000 0.848 152 D CB 0.965 41.766 40.800 0.002 0.000 1.107 152 D HN 0.353 nan 8.370 nan 0.000 0.471 153 C N 2.794 122.098 119.300 0.007 0.000 3.115 153 C HA 0.125 4.585 4.460 -0.000 0.000 0.277 153 C C 2.159 177.154 174.990 0.009 0.000 1.460 153 C CA 0.117 59.141 59.018 0.011 0.000 1.789 153 C CB -1.414 26.336 27.740 0.017 0.000 2.674 153 C HN 0.801 nan 8.230 nan 0.000 0.582 154 S N 1.767 117.469 115.700 0.003 0.000 2.382 154 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 154 S C 1.972 176.569 174.600 -0.004 0.000 1.027 154 S CA 1.507 59.706 58.200 -0.001 0.000 0.991 154 S CB -0.286 62.912 63.200 -0.004 0.000 0.823 154 S HN 0.596 nan 8.310 nan 0.000 0.469 155 A N 1.626 124.443 122.820 -0.005 0.000 1.898 155 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 155 A C 2.232 179.809 177.584 -0.012 0.000 1.181 155 A CA 1.397 53.427 52.037 -0.012 0.000 0.620 155 A CB -0.898 18.094 19.000 -0.013 0.000 0.819 155 A HN 0.519 nan 8.150 nan 0.000 0.442 156 L N -0.089 121.135 121.223 0.002 0.000 2.017 156 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 156 L C 2.711 179.595 176.870 0.024 0.000 1.073 156 L CA 2.181 57.032 54.840 0.018 0.000 0.745 156 L CB -0.692 41.386 42.059 0.031 0.000 0.894 156 L HN 0.347 nan 8.230 nan 0.000 0.432 157 A N -1.934 120.899 122.820 0.021 0.000 2.024 157 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 157 A C 2.522 180.110 177.584 0.008 0.000 1.164 157 A CA 1.913 53.965 52.037 0.024 0.000 0.643 157 A CB -0.931 18.077 19.000 0.013 0.000 0.806 157 A HN 0.536 nan 8.150 nan 0.000 0.451 158 S N -0.914 114.778 115.700 -0.014 0.000 2.357 158 S HA -0.166 4.304 4.470 -0.000 0.000 0.221 158 S C 2.013 176.565 174.600 -0.080 0.000 1.031 158 S CA 1.405 59.583 58.200 -0.036 0.000 0.982 158 S CB -0.332 62.846 63.200 -0.037 0.000 0.853 158 S HN 0.673 nan 8.310 nan 0.000 0.458 159 E N 0.392 120.528 120.200 -0.106 0.000 2.049 159 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 159 E C 1.986 178.384 176.600 -0.336 0.000 1.007 159 E CA 1.757 58.008 56.400 -0.249 0.000 0.809 159 E CB -0.299 29.314 29.700 -0.144 0.000 0.749 159 E HN 0.632 nan 8.360 nan 0.000 0.450 160 I N 0.924 121.476 120.570 -0.031 0.000 2.127 160 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 160 I C 2.662 178.942 176.117 0.272 0.000 1.075 160 I CA 1.133 62.549 61.300 0.194 0.000 1.334 160 I CB -0.490 37.666 38.000 0.260 0.000 1.040 160 I HN 0.178 nan 8.210 nan 0.000 0.405 161 A N 1.124 124.034 122.820 0.151 0.000 1.917 161 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 161 A C 2.445 180.099 177.584 0.117 0.000 1.182 161 A CA 2.209 54.328 52.037 0.138 0.000 0.633 161 A CB -1.578 17.441 19.000 0.032 0.000 0.819 161 A HN 0.507 nan 8.150 nan 0.000 0.448 162 G N -1.622 107.151 108.800 -0.045 0.000 2.418 162 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 162 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 162 G C 1.429 176.323 174.900 -0.008 0.000 1.158 162 G CA 1.254 46.293 45.100 -0.102 0.000 0.771 162 G HN 0.532 nan 8.290 nan 0.000 0.545 163 Y N 0.139 120.485 120.300 0.077 0.000 2.114 163 Y HA 0.059 4.609 4.550 -0.000 0.000 0.284 163 Y C 2.587 178.472 175.900 -0.026 0.000 1.143 163 Y CA 0.388 58.487 58.100 -0.002 0.000 1.135 163 Y CB -1.155 37.264 38.460 -0.068 0.000 0.980 163 Y HN 0.159 nan 8.280 nan 0.000 0.499 164 F N 0.719 120.776 119.950 0.180 0.000 2.063 164 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 164 F C 2.232 178.076 175.800 0.073 0.000 1.109 164 F CA 1.964 60.025 58.000 0.103 0.000 1.212 164 F CB -0.695 38.346 39.000 0.068 0.000 0.973 164 F HN 0.063 nan 8.300 nan 0.000 0.480 165 D N -0.111 120.437 120.400 0.247 0.000 2.149 165 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 165 D C 2.367 178.732 176.300 0.109 0.000 0.990 165 D CA 1.335 55.418 54.000 0.139 0.000 0.839 165 D CB -0.404 40.447 40.800 0.086 0.000 0.948 165 D HN 0.398 nan 8.370 nan 0.000 0.460 166 R N 0.989 121.554 120.500 0.109 0.000 2.115 166 R HA 0.108 4.448 4.340 -0.000 0.000 0.226 166 R C 2.143 178.489 176.300 0.076 0.000 1.100 166 R CA 1.161 57.313 56.100 0.086 0.000 0.980 166 R CB -0.494 29.858 30.300 0.087 0.000 0.875 166 R HN 0.033 nan 8.270 nan 0.000 0.445 167 A N 2.104 124.973 122.820 0.082 0.000 1.883 167 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 167 A C 2.588 180.223 177.584 0.086 0.000 1.186 167 A CA 1.961 54.038 52.037 0.066 0.000 0.624 167 A CB -0.818 18.212 19.000 0.051 0.000 0.822 167 A HN 0.531 nan 8.150 nan 0.000 0.444 168 A N -0.314 122.569 122.820 0.105 0.000 1.933 168 A HA 0.147 4.467 4.320 -0.000 0.000 0.218 168 A C 2.490 180.118 177.584 0.072 0.000 1.175 168 A CA 2.145 54.237 52.037 0.091 0.000 0.628 168 A CB -0.980 18.074 19.000 0.090 0.000 0.814 168 A HN 1.111 nan 8.150 nan 0.000 0.444 169 A N -0.245 122.615 122.820 0.066 0.000 1.933 169 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 169 A C 2.446 180.060 177.584 0.051 0.000 1.175 169 A CA 1.950 54.019 52.037 0.052 0.000 0.628 169 A CB -0.861 18.166 19.000 0.047 0.000 0.814 169 A HN 1.044 nan 8.150 nan 0.000 0.444 170 A N -0.386 122.464 122.820 0.052 0.000 2.014 170 A HA 0.308 4.628 4.320 -0.000 0.000 0.218 170 A C 1.366 178.982 177.584 0.053 0.000 1.163 170 A CA 1.292 53.352 52.037 0.039 0.000 0.652 170 A CB -1.031 17.982 19.000 0.021 0.000 0.808 170 A HN 1.066 nan 8.150 nan 0.000 0.449 171 V N -4.485 115.484 119.914 0.091 0.000 3.302 171 V HA 0.865 4.985 4.120 -0.000 0.000 0.316 171 V C 0.180 176.346 176.094 0.121 0.000 1.111 171 V CA -0.017 62.382 62.300 0.164 0.000 1.029 171 V CB 0.927 32.914 31.823 0.274 0.000 1.170 171 V HN 1.022 nan 8.190 nan 0.000 0.452 172 S N 0.000 115.769 115.700 0.116 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.239 58.200 0.065 0.000 1.107 172 S CB 0.000 63.234 63.200 0.056 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517