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 2uul_1_J DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVAA QADTRGEMVS VAQIDALSQM VAEANKRLDA VNRITANAST DATA SEQUENCE VVSNAARALF AEQPQLIAPG GNAYTSNRMA 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 0.000 176.065 176.300 -0.392 0.000 1.140 1 M CA 0.000 55.097 55.300 -0.338 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.141 0.000 1.302 2 F N 1.183 121.136 119.950 0.005 0.000 2.425 2 F HA 0.709 5.236 4.527 0.000 0.000 0.331 2 F C 0.179 175.983 175.800 0.007 0.000 1.085 2 F CA -0.172 57.836 58.000 0.013 0.000 1.028 2 F CB 1.160 40.168 39.000 0.013 0.000 1.177 2 F HN 0.753 nan 8.300 nan 0.000 0.487 3 D N 0.370 120.900 120.400 0.217 0.000 2.385 3 D HA 0.511 5.151 4.640 0.000 0.000 0.254 3 D C 0.835 177.148 176.300 0.022 0.000 1.053 3 D CA -0.629 53.424 54.000 0.089 0.000 0.992 3 D CB 0.862 41.705 40.800 0.072 0.000 1.145 3 D HN 0.533 nan 8.370 nan 0.000 0.523 4 A N -0.202 122.520 122.820 -0.162 0.000 1.958 4 A HA -0.163 4.157 4.320 0.000 0.000 0.221 4 A C 1.782 179.250 177.584 -0.193 0.000 1.178 4 A CA 1.337 53.233 52.037 -0.234 0.000 0.642 4 A CB -1.034 17.740 19.000 -0.376 0.000 0.816 4 A HN 0.526 nan 8.150 nan 0.000 0.453 5 F N -0.328 119.627 119.950 0.009 0.000 2.053 5 F HA -0.066 4.461 4.527 0.000 0.000 0.292 5 F C 2.797 178.595 175.800 -0.003 0.000 1.125 5 F CA 1.607 59.606 58.000 -0.002 0.000 1.193 5 F CB -1.464 37.538 39.000 0.002 0.000 0.996 5 F HN 0.069 nan 8.300 nan 0.000 0.470 6 T N 0.069 114.799 114.554 0.294 0.000 2.714 6 T HA -0.303 4.047 4.350 0.000 0.000 0.268 6 T C 2.003 176.726 174.700 0.038 0.000 1.036 6 T CA 1.994 64.217 62.100 0.204 0.000 1.148 6 T CB -0.303 68.733 68.868 0.280 0.000 0.856 6 T HN -0.011 nan 8.240 nan 0.000 0.462 7 K N 1.146 121.516 120.400 -0.049 0.000 2.009 7 K HA -0.075 4.245 4.320 0.000 0.000 0.210 7 K C 2.028 178.450 176.600 -0.297 0.000 1.049 7 K CA 1.637 57.699 56.287 -0.375 0.000 0.929 7 K CB -0.955 31.438 32.500 -0.177 0.000 0.714 7 K HN 0.274 nan 8.250 nan 0.000 0.440 8 V N 1.119 120.966 119.914 -0.112 0.000 2.261 8 V HA -0.216 3.904 4.120 0.000 0.000 0.246 8 V C 2.438 178.496 176.094 -0.060 0.000 1.047 8 V CA 1.963 64.222 62.300 -0.070 0.000 1.015 8 V CB -1.345 30.475 31.823 -0.005 0.000 0.642 8 V HN 0.477 nan 8.190 nan 0.000 0.446 9 A N 0.679 123.489 122.820 -0.016 0.000 1.896 9 A HA -0.312 4.008 4.320 0.000 0.000 0.220 9 A C 2.489 180.043 177.584 -0.051 0.000 1.206 9 A CA 3.072 55.102 52.037 -0.011 0.000 0.647 9 A CB -1.234 17.783 19.000 0.028 0.000 0.828 9 A HN 0.722 nan 8.150 nan 0.000 0.455 10 A N -1.363 121.386 122.820 -0.119 0.000 1.958 10 A HA -0.306 4.014 4.320 0.000 0.000 0.221 10 A C 2.102 179.603 177.584 -0.138 0.000 1.178 10 A CA 2.176 54.114 52.037 -0.165 0.000 0.642 10 A CB -0.551 18.130 19.000 -0.533 0.000 0.816 10 A HN 0.728 nan 8.150 nan 0.000 0.453 11 Q N -1.564 118.146 119.800 -0.150 0.000 2.250 11 Q HA 0.227 4.567 4.340 0.000 0.000 0.200 11 Q C 2.362 178.329 176.000 -0.055 0.000 0.941 11 Q CA 0.786 56.530 55.803 -0.099 0.000 0.872 11 Q CB -0.183 28.494 28.738 -0.101 0.000 0.965 11 Q HN 0.671 nan 8.270 nan 0.000 0.480 12 A N 0.989 123.781 122.820 -0.047 0.000 1.930 12 A HA -0.220 4.100 4.320 0.000 0.000 0.217 12 A C 1.631 179.205 177.584 -0.016 0.000 1.175 12 A CA 1.807 53.829 52.037 -0.026 0.000 0.627 12 A CB -0.453 18.536 19.000 -0.019 0.000 0.815 12 A HN 0.368 nan 8.150 nan 0.000 0.443 13 D N -0.558 119.834 120.400 -0.014 0.000 2.117 13 D HA -0.156 4.484 4.640 0.000 0.000 0.198 13 D C 2.130 178.429 176.300 -0.002 0.000 0.982 13 D CA 2.251 56.249 54.000 -0.003 0.000 0.828 13 D CB -0.201 40.603 40.800 0.006 0.000 0.967 13 D HN 0.435 nan 8.370 nan 0.000 0.464 14 T N -1.946 112.605 114.554 -0.005 0.000 2.897 14 T HA -0.138 4.212 4.350 0.000 0.000 0.271 14 T C 1.810 176.508 174.700 -0.003 0.000 1.084 14 T CA 0.797 62.897 62.100 -0.001 0.000 1.123 14 T CB -0.324 68.543 68.868 -0.001 0.000 0.865 14 T HN 0.130 nan 8.240 nan 0.000 0.496 15 R N 0.240 120.735 120.500 -0.007 0.000 2.300 15 R HA 0.297 4.637 4.340 0.000 0.000 0.199 15 R C 1.964 178.262 176.300 -0.004 0.000 0.920 15 R CA 0.421 56.517 56.100 -0.006 0.000 1.046 15 R CB -0.034 30.261 30.300 -0.009 0.000 0.984 15 R HN 0.567 nan 8.270 nan 0.000 0.493 16 G N 1.829 110.627 108.800 -0.003 0.000 2.155 16 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 16 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 16 G C -0.200 174.698 174.900 -0.003 0.000 0.983 16 G CA 0.343 45.443 45.100 -0.002 0.000 0.676 16 G HN 0.382 nan 8.290 nan 0.000 0.528 17 E N -0.091 120.107 120.200 -0.005 0.000 2.212 17 E HA 0.648 4.998 4.350 0.000 0.000 0.270 17 E C 1.084 177.681 176.600 -0.005 0.000 0.956 17 E CA -0.860 55.537 56.400 -0.005 0.000 0.825 17 E CB 0.763 30.460 29.700 -0.006 0.000 1.167 17 E HN 0.372 nan 8.360 nan 0.000 0.400 18 M N 1.295 120.892 119.600 -0.005 0.000 2.228 18 M HA 0.220 4.700 4.480 0.000 0.000 0.326 18 M C -0.142 176.156 176.300 -0.004 0.000 1.122 18 M CA -0.764 54.533 55.300 -0.005 0.000 1.161 18 M CB 0.399 32.996 32.600 -0.005 0.000 1.437 18 M HN 0.178 nan 8.290 nan 0.000 0.465 19 V N 1.561 121.473 119.914 -0.003 0.000 2.655 19 V HA 0.063 4.183 4.120 0.000 0.000 0.300 19 V C 0.838 176.933 176.094 0.000 0.000 1.044 19 V CA -0.507 61.793 62.300 -0.000 0.000 1.095 19 V CB 0.591 32.418 31.823 0.007 0.000 0.952 19 V HN 1.036 nan 8.190 nan 0.000 0.485 20 S N 3.825 119.525 115.700 0.000 0.000 2.585 20 S HA 0.176 4.646 4.470 0.000 0.000 0.273 20 S C 1.260 175.862 174.600 0.003 0.000 1.339 20 S CA -0.227 57.973 58.200 0.000 0.000 1.028 20 S CB 1.423 64.622 63.200 -0.001 0.000 0.906 20 S HN 0.831 nan 8.310 nan 0.000 0.528 21 V N 1.376 121.292 119.914 0.002 0.000 2.370 21 V HA -0.214 3.906 4.120 0.000 0.000 0.252 21 V C 2.903 179.000 176.094 0.005 0.000 1.068 21 V CA 2.118 64.420 62.300 0.003 0.000 1.061 21 V CB -2.406 29.418 31.823 0.002 0.000 0.656 21 V HN 1.032 nan 8.190 nan 0.000 0.455 22 A N 0.943 123.766 122.820 0.004 0.000 1.865 22 A HA -0.305 4.015 4.320 0.000 0.000 0.217 22 A C 2.284 179.873 177.584 0.008 0.000 1.191 22 A CA 2.370 54.410 52.037 0.005 0.000 0.623 22 A CB -0.620 18.382 19.000 0.002 0.000 0.826 22 A HN 0.741 nan 8.150 nan 0.000 0.444 23 Q N -0.636 119.170 119.800 0.009 0.000 2.245 23 Q HA 0.092 4.432 4.340 0.000 0.000 0.201 23 Q C 1.961 177.977 176.000 0.027 0.000 0.955 23 Q CA 1.063 56.874 55.803 0.014 0.000 0.870 23 Q CB -0.278 28.465 28.738 0.010 0.000 0.945 23 Q HN 0.713 nan 8.270 nan 0.000 0.461 24 I N 1.511 122.096 120.570 0.025 0.000 2.252 24 I HA -0.244 3.926 4.170 0.000 0.000 0.245 24 I C 1.474 177.613 176.117 0.036 0.000 1.102 24 I CA 1.020 62.340 61.300 0.033 0.000 1.385 24 I CB -0.276 37.734 38.000 0.018 0.000 1.064 24 I HN 0.142 nan 8.210 nan 0.000 0.414 25 D N 1.315 121.729 120.400 0.024 0.000 2.104 25 D HA -0.161 4.479 4.640 0.000 0.000 0.194 25 D C 2.285 178.600 176.300 0.025 0.000 0.994 25 D CA 1.658 55.671 54.000 0.022 0.000 0.830 25 D CB -0.234 40.574 40.800 0.013 0.000 0.959 25 D HN 0.323 nan 8.370 nan 0.000 0.452 26 A N 0.623 123.455 122.820 0.022 0.000 1.908 26 A HA -0.160 4.160 4.320 0.000 0.000 0.218 26 A C 2.412 180.012 177.584 0.026 0.000 1.181 26 A CA 1.100 53.147 52.037 0.017 0.000 0.627 26 A CB -0.851 18.155 19.000 0.010 0.000 0.818 26 A HN 0.232 nan 8.150 nan 0.000 0.445 27 L N -1.052 120.203 121.223 0.053 0.000 2.083 27 L HA -0.137 4.203 4.340 0.000 0.000 0.209 27 L C 2.825 179.764 176.870 0.116 0.000 1.083 27 L CA 1.384 56.284 54.840 0.101 0.000 0.752 27 L CB -0.391 41.791 42.059 0.205 0.000 0.899 27 L HN 0.385 nan 8.230 nan 0.000 0.433 28 S N -1.023 114.729 115.700 0.086 0.000 2.419 28 S HA -0.231 4.239 4.470 0.000 0.000 0.233 28 S C 1.900 176.530 174.600 0.051 0.000 1.016 28 S CA 1.294 59.536 58.200 0.070 0.000 0.974 28 S CB -0.031 63.195 63.200 0.043 0.000 0.786 28 S HN 0.432 nan 8.310 nan 0.000 0.492 29 Q N -0.183 119.638 119.800 0.035 0.000 2.134 29 Q HA 0.030 4.370 4.340 0.000 0.000 0.195 29 Q C 2.258 178.266 176.000 0.013 0.000 0.958 29 Q CA 0.687 56.502 55.803 0.020 0.000 0.840 29 Q CB -0.276 28.469 28.738 0.012 0.000 0.918 29 Q HN 0.457 nan 8.270 nan 0.000 0.467 30 M N 0.720 120.323 119.600 0.005 0.000 2.108 30 M HA -0.174 4.306 4.480 0.000 0.000 0.257 30 M C 1.860 178.156 176.300 -0.008 0.000 1.071 30 M CA 1.356 56.643 55.300 -0.022 0.000 1.093 30 M CB -0.451 32.110 32.600 -0.064 0.000 1.345 30 M HN 0.181 nan 8.290 nan 0.000 0.403 31 V N 1.016 120.956 119.914 0.043 0.000 2.287 31 V HA -0.268 3.852 4.120 0.000 0.000 0.248 31 V C 2.774 178.891 176.094 0.039 0.000 1.053 31 V CA 1.961 64.305 62.300 0.073 0.000 1.027 31 V CB -1.582 30.321 31.823 0.134 0.000 0.646 31 V HN 0.652 nan 8.190 nan 0.000 0.447 32 A N -0.177 122.662 122.820 0.030 0.000 1.972 32 A HA -0.198 4.122 4.320 0.000 0.000 0.219 32 A C 1.956 179.548 177.584 0.013 0.000 1.169 32 A CA 1.590 53.639 52.037 0.021 0.000 0.635 32 A CB -0.364 18.647 19.000 0.018 0.000 0.810 32 A HN 0.687 nan 8.150 nan 0.000 0.446 33 E N 0.104 120.308 120.200 0.007 0.000 2.445 33 E HA 0.285 4.635 4.350 0.000 0.000 0.189 33 E C 1.765 178.365 176.600 0.000 0.000 1.069 33 E CA 0.277 56.679 56.400 0.003 0.000 0.871 33 E CB -0.184 29.515 29.700 -0.001 0.000 0.991 33 E HN 0.580 nan 8.360 nan 0.000 0.481 34 A N 2.483 125.302 122.820 -0.001 0.000 1.944 34 A HA -0.374 3.946 4.320 0.000 0.000 0.222 34 A C 1.897 179.482 177.584 0.002 0.000 1.237 34 A CA 2.353 54.385 52.037 -0.008 0.000 0.668 34 A CB -0.890 18.113 19.000 0.005 0.000 0.830 34 A HN 0.347 nan 8.150 nan 0.000 0.471 35 N N -0.862 117.845 118.700 0.012 0.000 2.120 35 N HA -0.144 4.596 4.740 0.000 0.000 0.188 35 N C 1.797 177.322 175.510 0.025 0.000 1.024 35 N CA 1.443 54.505 53.050 0.021 0.000 0.852 35 N CB -0.164 38.335 38.487 0.021 0.000 1.003 35 N HN 0.561 nan 8.380 nan 0.000 0.424 36 K N 0.997 121.409 120.400 0.020 0.000 2.002 36 K HA -0.168 4.152 4.320 0.000 0.000 0.209 36 K C 2.107 178.727 176.600 0.033 0.000 1.048 36 K CA 0.886 57.188 56.287 0.024 0.000 0.930 36 K CB -0.201 32.309 32.500 0.017 0.000 0.714 36 K HN 0.154 nan 8.250 nan 0.000 0.438 37 R N 1.503 122.018 120.500 0.026 0.000 2.136 37 R HA -0.199 4.141 4.340 0.000 0.000 0.242 37 R C 2.303 178.644 176.300 0.069 0.000 1.131 37 R CA 1.750 57.873 56.100 0.037 0.000 0.937 37 R CB -0.493 29.808 30.300 0.001 0.000 0.863 37 R HN 0.144 nan 8.270 nan 0.000 0.435 38 L N 0.542 121.803 121.223 0.063 0.000 2.042 38 L HA -0.221 4.119 4.340 0.000 0.000 0.210 38 L C 2.214 179.142 176.870 0.097 0.000 1.076 38 L CA 1.367 56.272 54.840 0.108 0.000 0.749 38 L CB -0.697 41.420 42.059 0.097 0.000 0.893 38 L HN 0.309 nan 8.230 nan 0.000 0.432 39 D N 0.491 120.932 120.400 0.068 0.000 2.133 39 D HA -0.207 4.433 4.640 0.000 0.000 0.195 39 D C 2.232 178.572 176.300 0.066 0.000 0.997 39 D CA 1.654 55.689 54.000 0.059 0.000 0.840 39 D CB 0.006 40.831 40.800 0.043 0.000 0.947 39 D HN 0.362 nan 8.370 nan 0.000 0.452 40 A N 0.928 123.792 122.820 0.074 0.000 1.873 40 A HA -0.195 4.125 4.320 0.000 0.000 0.218 40 A C 2.638 180.281 177.584 0.098 0.000 1.193 40 A CA 1.743 53.830 52.037 0.084 0.000 0.629 40 A CB -0.963 18.093 19.000 0.093 0.000 0.826 40 A HN 0.155 nan 8.150 nan 0.000 0.447 41 V N 0.820 120.806 119.914 0.120 0.000 2.261 41 V HA -0.271 3.849 4.120 0.000 0.000 0.246 41 V C 2.497 178.639 176.094 0.081 0.000 1.047 41 V CA 2.462 64.836 62.300 0.124 0.000 1.015 41 V CB -1.103 30.843 31.823 0.205 0.000 0.642 41 V HN 0.799 nan 8.190 nan 0.000 0.446 42 N N 0.023 118.771 118.700 0.080 0.000 2.166 42 N HA -0.193 4.547 4.740 0.000 0.000 0.186 42 N C 1.897 177.432 175.510 0.042 0.000 1.019 42 N CA 1.599 54.681 53.050 0.053 0.000 0.856 42 N CB -0.179 38.340 38.487 0.054 0.000 0.993 42 N HN 0.352 nan 8.380 nan 0.000 0.426 43 R N -0.238 120.291 120.500 0.048 0.000 2.062 43 R HA 0.085 4.425 4.340 0.000 0.000 0.231 43 R C 2.216 178.540 176.300 0.040 0.000 1.136 43 R CA 1.543 57.667 56.100 0.040 0.000 0.948 43 R CB -0.331 29.994 30.300 0.041 0.000 0.845 43 R HN 0.276 nan 8.270 nan 0.000 0.430 44 I N -0.215 120.388 120.570 0.055 0.000 2.099 44 I HA -0.323 3.847 4.170 0.000 0.000 0.239 44 I C 2.149 178.286 176.117 0.034 0.000 1.066 44 I CA 1.644 62.981 61.300 0.062 0.000 1.324 44 I CB -0.538 37.523 38.000 0.102 0.000 1.037 44 I HN 0.240 nan 8.210 nan 0.000 0.401 45 T N 0.923 115.487 114.554 0.018 0.000 2.597 45 T HA -0.280 4.071 4.350 0.000 0.000 0.267 45 T C 1.882 176.579 174.700 -0.004 0.000 1.053 45 T CA 1.844 63.938 62.100 -0.010 0.000 1.165 45 T CB -0.532 68.324 68.868 -0.020 0.000 0.863 45 T HN 0.511 nan 8.240 nan 0.000 0.427 46 A N 0.896 123.720 122.820 0.006 0.000 2.259 46 A HA -0.028 4.292 4.320 0.000 0.000 0.212 46 A C 1.617 179.205 177.584 0.007 0.000 1.178 46 A CA 1.214 53.255 52.037 0.006 0.000 0.734 46 A CB -0.551 18.456 19.000 0.011 0.000 0.774 46 A HN 0.615 nan 8.150 nan 0.000 0.481 47 N N -1.613 117.093 118.700 0.010 0.000 2.238 47 N HA 0.378 5.118 4.740 0.000 0.000 0.235 47 N C 1.291 176.807 175.510 0.010 0.000 1.209 47 N CA 0.443 53.499 53.050 0.010 0.000 0.879 47 N CB 0.468 38.963 38.487 0.014 0.000 1.136 47 N HN 0.307 nan 8.380 nan 0.000 0.517 48 A N 0.600 123.422 122.820 0.005 0.000 1.873 48 A HA -0.242 4.078 4.320 0.000 0.000 0.218 48 A C 2.226 179.814 177.584 0.007 0.000 1.193 48 A CA 2.352 54.391 52.037 0.003 0.000 0.629 48 A CB -0.800 18.190 19.000 -0.017 0.000 0.826 48 A HN 0.410 nan 8.150 nan 0.000 0.447 49 S N -0.927 114.776 115.700 0.004 0.000 2.406 49 S HA -0.116 4.354 4.470 0.000 0.000 0.228 49 S C 1.818 176.424 174.600 0.009 0.000 1.020 49 S CA 1.619 59.824 58.200 0.007 0.000 0.965 49 S CB -1.110 62.094 63.200 0.006 0.000 0.798 49 S HN 0.579 nan 8.310 nan 0.000 0.488 50 T N 2.940 117.498 114.554 0.007 0.000 2.674 50 T HA -0.064 4.286 4.350 0.000 0.000 0.265 50 T C 1.962 176.663 174.700 0.002 0.000 1.039 50 T CA 1.443 63.545 62.100 0.005 0.000 1.150 50 T CB -0.911 67.958 68.868 0.003 0.000 0.864 50 T HN 0.266 nan 8.240 nan 0.000 0.427 51 V N 1.489 121.406 119.914 0.006 0.000 2.250 51 V HA -0.212 3.908 4.120 0.000 0.000 0.250 51 V C 2.732 178.829 176.094 0.005 0.000 1.060 51 V CA 1.753 64.057 62.300 0.007 0.000 1.030 51 V CB -0.974 30.866 31.823 0.029 0.000 0.643 51 V HN 0.330 nan 8.190 nan 0.000 0.445 52 V N 0.706 120.628 119.914 0.014 0.000 2.244 52 V HA -0.231 3.889 4.120 0.000 0.000 0.244 52 V C 2.746 178.839 176.094 -0.001 0.000 1.042 52 V CA 2.307 64.615 62.300 0.013 0.000 1.006 52 V CB -0.972 30.864 31.823 0.023 0.000 0.641 52 V HN 0.763 nan 8.190 nan 0.000 0.446 53 S N 0.993 116.698 115.700 0.010 0.000 2.353 53 S HA -0.294 4.176 4.470 0.000 0.000 0.222 53 S C 1.884 176.482 174.600 -0.004 0.000 1.035 53 S CA 2.006 60.216 58.200 0.017 0.000 1.025 53 S CB -0.823 62.392 63.200 0.025 0.000 0.902 53 S HN 0.567 nan 8.310 nan 0.000 0.440 54 N N 2.723 121.416 118.700 -0.012 0.000 2.069 54 N HA 0.012 4.752 4.740 0.000 0.000 0.191 54 N C 2.072 177.548 175.510 -0.057 0.000 1.031 54 N CA 1.676 54.711 53.050 -0.025 0.000 0.852 54 N CB -1.192 37.282 38.487 -0.022 0.000 1.018 54 N HN 0.645 nan 8.380 nan 0.000 0.423 55 A N 0.824 123.605 122.820 -0.066 0.000 1.908 55 A HA -0.052 4.268 4.320 0.000 0.000 0.218 55 A C 2.359 179.829 177.584 -0.190 0.000 1.181 55 A CA 2.195 54.171 52.037 -0.102 0.000 0.627 55 A CB -0.926 18.030 19.000 -0.074 0.000 0.818 55 A HN 0.346 nan 8.150 nan 0.000 0.445 56 A N -0.398 122.300 122.820 -0.204 0.000 1.898 56 A HA -0.138 4.183 4.320 0.000 0.000 0.216 56 A C 2.243 179.454 177.584 -0.621 0.000 1.181 56 A CA 1.765 53.534 52.037 -0.446 0.000 0.620 56 A CB -0.502 18.391 19.000 -0.177 0.000 0.819 56 A HN 0.590 nan 8.150 nan 0.000 0.442 57 R N -0.237 120.149 120.500 -0.189 0.000 2.080 57 R HA -0.119 4.221 4.340 0.000 0.000 0.236 57 R C 2.312 178.563 176.300 -0.082 0.000 1.137 57 R CA 1.703 57.787 56.100 -0.026 0.000 0.943 57 R CB -0.536 29.784 30.300 0.034 0.000 0.846 57 R HN 0.392 nan 8.270 nan 0.000 0.431 58 A N 1.345 124.100 122.820 -0.108 0.000 1.892 58 A HA -0.218 4.102 4.320 0.000 0.000 0.218 58 A C 2.111 179.617 177.584 -0.130 0.000 1.188 58 A CA 1.675 53.657 52.037 -0.090 0.000 0.631 58 A CB -0.822 18.129 19.000 -0.082 0.000 0.822 58 A HN 0.449 nan 8.150 nan 0.000 0.447 59 L N -1.338 119.725 121.223 -0.267 0.000 2.012 59 L HA -0.149 4.191 4.340 0.000 0.000 0.210 59 L C 2.164 178.933 176.870 -0.169 0.000 1.073 59 L CA 2.179 56.846 54.840 -0.288 0.000 0.748 59 L CB -0.722 41.059 42.059 -0.463 0.000 0.891 59 L HN 0.351 nan 8.230 nan 0.000 0.431 60 F N -0.200 119.750 119.950 0.001 0.000 2.206 60 F HA 0.073 4.600 4.527 0.000 0.000 0.298 60 F C 2.531 178.332 175.800 0.001 0.000 1.090 60 F CA 0.667 58.669 58.000 0.003 0.000 1.323 60 F CB -1.692 37.314 39.000 0.009 0.000 1.028 60 F HN 0.177 nan 8.300 nan 0.000 0.492 61 A N -0.053 122.851 122.820 0.140 0.000 1.877 61 A HA -0.243 4.077 4.320 0.000 0.000 0.216 61 A C 2.188 179.801 177.584 0.049 0.000 1.186 61 A CA 1.926 54.011 52.037 0.079 0.000 0.620 61 A CB -0.942 18.084 19.000 0.043 0.000 0.822 61 A HN 0.390 nan 8.150 nan 0.000 0.443 62 E N -0.820 119.395 120.200 0.025 0.000 2.153 62 E HA -0.123 4.227 4.350 0.000 0.000 0.194 62 E C 0.453 177.068 176.600 0.025 0.000 0.988 62 E CA 0.924 57.331 56.400 0.010 0.000 0.811 62 E CB 0.039 29.730 29.700 -0.016 0.000 0.746 62 E HN 0.690 nan 8.360 nan 0.000 0.466 63 Q N -0.798 119.034 119.800 0.054 0.000 3.300 63 Q HA 0.145 4.485 4.340 0.000 0.000 0.271 63 Q C -2.252 173.801 176.000 0.088 0.000 0.926 63 Q CA -1.405 54.435 55.803 0.061 0.000 0.788 63 Q CB 1.666 30.439 28.738 0.058 0.000 1.385 63 Q HN 0.131 nan 8.270 nan 0.000 0.424 64 P HA -0.198 nan 4.420 nan 0.000 0.226 64 P C 1.322 178.640 177.300 0.029 0.000 1.153 64 P CA 0.921 64.054 63.100 0.055 0.000 0.777 64 P CB 0.290 32.007 31.700 0.028 0.000 0.794 65 Q N 0.028 119.841 119.800 0.023 0.000 2.291 65 Q HA -0.101 4.239 4.340 0.000 0.000 0.205 65 Q C 1.884 177.889 176.000 0.008 0.000 0.970 65 Q CA 1.220 57.025 55.803 0.002 0.000 0.876 65 Q CB -1.391 27.348 28.738 0.002 0.000 0.935 65 Q HN 0.301 nan 8.270 nan 0.000 0.455 66 L N 0.915 122.163 121.223 0.042 0.000 2.083 66 L HA -0.094 4.247 4.340 0.000 0.000 0.209 66 L C 2.521 179.394 176.870 0.005 0.000 1.083 66 L CA 1.485 56.358 54.840 0.055 0.000 0.752 66 L CB -0.358 41.792 42.059 0.152 0.000 0.899 66 L HN 0.315 nan 8.230 nan 0.000 0.433 67 I N -3.599 116.952 120.570 -0.031 0.000 3.941 67 I HA 0.290 4.460 4.170 0.000 0.000 0.321 67 I C 1.262 177.347 176.117 -0.052 0.000 1.284 67 I CA -0.379 60.874 61.300 -0.078 0.000 1.226 67 I CB -0.216 37.660 38.000 -0.207 0.000 1.045 67 I HN -0.050 nan 8.210 nan 0.000 0.420 68 A N 2.799 125.569 122.820 -0.083 0.000 2.555 68 A HA 0.285 4.605 4.320 0.000 0.000 0.233 68 A C -2.257 175.114 177.584 -0.355 0.000 1.060 68 A CA -0.661 51.277 52.037 -0.165 0.000 0.759 68 A CB -0.889 18.041 19.000 -0.118 0.000 0.995 68 A HN 0.167 nan 8.150 nan 0.000 0.506 69 P HA 0.256 nan 4.420 nan 0.000 0.264 69 P C 1.064 178.008 177.300 -0.594 0.000 1.193 69 P CA 1.838 64.136 63.100 -1.336 0.000 0.763 69 P CB 0.636 31.774 31.700 -0.937 0.000 0.810 70 G N 1.924 110.518 108.800 -0.344 0.000 2.279 70 G HA2 -0.153 3.807 3.960 0.000 0.000 0.223 70 G HA3 -0.153 3.807 3.960 0.000 0.000 0.223 70 G C 0.640 175.551 174.900 0.019 0.000 1.015 70 G CA -0.191 44.882 45.100 -0.045 0.000 0.621 70 G HN 0.874 nan 8.290 nan 0.000 0.506 71 G N -0.323 108.475 108.800 -0.002 0.000 2.606 71 G HA2 0.394 4.354 3.960 0.000 0.000 0.252 71 G HA3 0.394 4.354 3.960 0.000 0.000 0.252 71 G C 0.803 175.749 174.900 0.076 0.000 1.206 71 G CA 0.509 45.626 45.100 0.029 0.000 0.861 71 G HN 0.337 nan 8.290 nan 0.000 0.561 72 N N 0.205 118.934 118.700 0.048 0.000 2.520 72 N HA -0.072 4.668 4.740 0.000 0.000 0.185 72 N C 1.725 177.260 175.510 0.040 0.000 1.068 72 N CA 0.746 53.822 53.050 0.044 0.000 0.911 72 N CB 0.038 38.537 38.487 0.020 0.000 0.961 72 N HN 0.446 nan 8.380 nan 0.000 0.446 73 A N -0.469 122.371 122.820 0.033 0.000 2.430 73 A HA 0.083 4.403 4.320 0.000 0.000 0.243 73 A C 0.090 177.653 177.584 -0.035 0.000 1.254 73 A CA -0.509 51.512 52.037 -0.027 0.000 0.914 73 A CB -0.133 18.810 19.000 -0.095 0.000 0.998 73 A HN 0.383 nan 8.150 nan 0.000 0.515 74 Y N 1.314 121.555 120.300 -0.098 0.000 2.299 74 Y HA 0.425 4.975 4.550 0.000 0.000 0.335 74 Y C 0.759 176.619 175.900 -0.068 0.000 1.287 74 Y CA 0.741 58.786 58.100 -0.092 0.000 1.424 74 Y CB 0.350 38.771 38.460 -0.065 0.000 1.326 74 Y HN 0.682 nan 8.280 nan 0.000 0.567 75 T N 1.977 115.959 114.554 -0.952 0.000 0.542 75 T HA -0.179 4.172 4.350 0.000 0.000 0.774 75 T C 0.525 175.048 174.700 -0.296 0.000 0.992 75 T CA 0.432 62.125 62.100 -0.677 0.000 4.076 75 T CB -1.218 67.312 68.868 -0.563 0.000 2.303 75 T HN 0.946 nan 8.240 nan 0.000 0.398 76 S N 3.474 119.046 115.700 -0.213 0.000 2.356 76 S HA -0.147 4.323 4.470 0.000 0.000 0.223 76 S C 1.845 176.391 174.600 -0.091 0.000 1.032 76 S CA 1.655 59.781 58.200 -0.123 0.000 1.005 76 S CB -0.719 62.426 63.200 -0.090 0.000 0.867 76 S HN 0.944 nan 8.310 nan 0.000 0.449 77 N N 1.400 120.045 118.700 -0.090 0.000 2.103 77 N HA -0.245 4.495 4.740 0.000 0.000 0.200 77 N C 1.711 177.194 175.510 -0.045 0.000 1.016 77 N CA 2.090 55.104 53.050 -0.060 0.000 0.890 77 N CB -0.153 38.295 38.487 -0.064 0.000 1.075 77 N HN 0.363 nan 8.380 nan 0.000 0.506 78 R N -1.087 119.376 120.500 -0.063 0.000 2.062 78 R HA -0.031 4.309 4.340 0.000 0.000 0.226 78 R C 2.223 178.511 176.300 -0.021 0.000 1.125 78 R CA 1.240 57.321 56.100 -0.031 0.000 0.966 78 R CB -0.512 29.768 30.300 -0.034 0.000 0.861 78 R HN 0.323 nan 8.270 nan 0.000 0.433 79 M N 1.575 121.138 119.600 -0.062 0.000 2.103 79 M HA -0.248 4.232 4.480 0.000 0.000 0.255 79 M C 2.145 178.450 176.300 0.008 0.000 1.074 79 M CA 2.078 57.342 55.300 -0.059 0.000 1.090 79 M CB -0.507 32.028 32.600 -0.109 0.000 1.325 79 M HN 0.186 nan 8.290 nan 0.000 0.403 80 A N -0.641 122.178 122.820 -0.002 0.000 1.877 80 A HA 0.069 4.389 4.320 0.000 0.000 0.216 80 A C 2.397 180.004 177.584 0.040 0.000 1.186 80 A CA 2.348 54.397 52.037 0.019 0.000 0.620 80 A CB -1.542 17.460 19.000 0.004 0.000 0.822 80 A HN 0.704 nan 8.150 nan 0.000 0.443 81 A N -1.084 121.758 122.820 0.037 0.000 1.940 81 A HA -0.241 4.079 4.320 0.000 0.000 0.219 81 A C 2.424 180.061 177.584 0.088 0.000 1.176 81 A CA 1.876 53.947 52.037 0.058 0.000 0.631 81 A CB -1.411 17.622 19.000 0.054 0.000 0.814 81 A HN 0.861 nan 8.150 nan 0.000 0.446 82 C N -0.616 118.741 119.300 0.096 0.000 2.453 82 C HA 0.033 4.493 4.460 0.000 0.000 0.277 82 C C 2.595 177.669 174.990 0.141 0.000 1.262 82 C CA 0.983 60.079 59.018 0.130 0.000 1.718 82 C CB -1.541 26.295 27.740 0.160 0.000 2.031 82 C HN 0.588 nan 8.230 nan 0.000 0.480 83 L N 0.588 121.895 121.223 0.140 0.000 1.989 83 L HA -0.178 4.162 4.340 0.000 0.000 0.211 83 L C 3.077 179.997 176.870 0.084 0.000 1.071 83 L CA 2.073 56.982 54.840 0.116 0.000 0.749 83 L CB -0.957 41.164 42.059 0.103 0.000 0.890 83 L HN 0.385 nan 8.230 nan 0.000 0.431 84 R N 0.224 120.769 120.500 0.074 0.000 2.133 84 R HA -0.224 4.116 4.340 0.000 0.000 0.247 84 R C 1.785 178.131 176.300 0.078 0.000 1.151 84 R CA 2.249 58.386 56.100 0.063 0.000 0.971 84 R CB -0.277 30.056 30.300 0.056 0.000 0.866 84 R HN 0.406 nan 8.270 nan 0.000 0.447 85 D N -0.246 120.217 120.400 0.105 0.000 2.117 85 D HA -0.153 4.488 4.640 0.000 0.000 0.198 85 D C 1.986 178.355 176.300 0.115 0.000 0.982 85 D CA 1.024 55.102 54.000 0.131 0.000 0.828 85 D CB -0.092 40.830 40.800 0.203 0.000 0.967 85 D HN 0.155 nan 8.370 nan 0.000 0.464 86 M N 0.438 120.097 119.600 0.100 0.000 2.065 86 M HA -0.150 4.330 4.480 0.000 0.000 0.259 86 M C 2.194 178.534 176.300 0.066 0.000 1.071 86 M CA 1.345 56.694 55.300 0.081 0.000 1.109 86 M CB -0.970 31.665 32.600 0.059 0.000 1.313 86 M HN 0.141 nan 8.290 nan 0.000 0.408 87 E N 0.644 120.874 120.200 0.050 0.000 2.038 87 E HA -0.201 4.149 4.350 0.000 0.000 0.195 87 E C 2.050 178.649 176.600 -0.001 0.000 1.000 87 E CA 1.383 57.795 56.400 0.019 0.000 0.803 87 E CB -0.113 29.594 29.700 0.012 0.000 0.750 87 E HN 0.442 nan 8.360 nan 0.000 0.448 88 I N 0.838 121.427 120.570 0.032 0.000 2.068 88 I HA -0.373 3.797 4.170 0.000 0.000 0.238 88 I C 2.562 178.740 176.117 0.101 0.000 1.046 88 I CA 1.474 62.814 61.300 0.067 0.000 1.306 88 I CB -0.374 37.710 38.000 0.141 0.000 1.023 88 I HN 0.212 nan 8.210 nan 0.000 0.399 89 I N -0.062 120.570 120.570 0.104 0.000 2.145 89 I HA -0.353 3.817 4.170 0.000 0.000 0.244 89 I C 2.477 178.589 176.117 -0.009 0.000 1.075 89 I CA 1.504 62.851 61.300 0.079 0.000 1.332 89 I CB -0.403 37.646 38.000 0.082 0.000 1.033 89 I HN 0.280 nan 8.210 nan 0.000 0.410 90 L N 0.736 121.947 121.223 -0.019 0.000 2.017 90 L HA -0.203 4.137 4.340 0.000 0.000 0.208 90 L C 2.637 179.388 176.870 -0.199 0.000 1.073 90 L CA 1.755 56.552 54.840 -0.073 0.000 0.745 90 L CB -0.614 41.456 42.059 0.018 0.000 0.894 90 L HN 0.094 nan 8.230 nan 0.000 0.432 91 R N -1.835 118.506 120.500 -0.265 0.000 2.080 91 R HA -0.249 4.091 4.340 0.000 0.000 0.236 91 R C 2.335 178.122 176.300 -0.855 0.000 1.137 91 R CA 2.270 58.032 56.100 -0.562 0.000 0.943 91 R CB -0.643 29.282 30.300 -0.626 0.000 0.846 91 R HN 0.395 nan 8.270 nan 0.000 0.431 92 Y N 0.070 120.088 120.300 -0.470 0.000 2.128 92 Y HA -0.250 4.300 4.550 0.000 0.000 0.284 92 Y C 2.396 178.130 175.900 -0.276 0.000 1.154 92 Y CA 1.557 59.463 58.100 -0.323 0.000 1.149 92 Y CB -0.623 37.767 38.460 -0.116 0.000 0.976 92 Y HN -0.097 nan 8.280 nan 0.000 0.505 93 V N -0.009 119.795 119.914 -0.183 0.000 2.282 93 V HA -0.390 3.731 4.120 0.000 0.000 0.249 93 V C 2.569 178.543 176.094 -0.199 0.000 1.057 93 V CA 2.568 64.696 62.300 -0.287 0.000 1.032 93 V CB -1.401 30.038 31.823 -0.640 0.000 0.645 93 V HN 0.707 nan 8.190 nan 0.000 0.447 94 T N -1.901 112.522 114.554 -0.218 0.000 2.720 94 T HA -0.292 4.058 4.350 0.000 0.000 0.268 94 T C 1.835 176.551 174.700 0.026 0.000 1.037 94 T CA 1.993 64.032 62.100 -0.101 0.000 1.144 94 T CB -0.616 68.169 68.868 -0.138 0.000 0.864 94 T HN 0.401 nan 8.240 nan 0.000 0.444 95 Y N 2.469 122.720 120.300 -0.081 0.000 2.114 95 Y HA 0.026 4.576 4.550 0.000 0.000 0.282 95 Y C 3.221 179.120 175.900 -0.002 0.000 1.165 95 Y CA 0.268 58.341 58.100 -0.044 0.000 1.148 95 Y CB -1.621 36.796 38.460 -0.072 0.000 0.972 95 Y HN 0.401 nan 8.280 nan 0.000 0.504 96 A N -0.156 122.675 122.820 0.019 0.000 1.865 96 A HA -0.177 4.143 4.320 0.000 0.000 0.217 96 A C 2.578 180.079 177.584 -0.139 0.000 1.191 96 A CA 2.288 54.142 52.037 -0.304 0.000 0.623 96 A CB -1.301 17.118 19.000 -0.969 0.000 0.826 96 A HN 0.239 nan 8.150 nan 0.000 0.444 97 V N -1.198 118.762 119.914 0.077 0.000 2.231 97 V HA -0.300 3.820 4.120 0.000 0.000 0.248 97 V C 2.281 178.508 176.094 0.222 0.000 1.054 97 V CA 2.373 64.849 62.300 0.293 0.000 1.015 97 V CB -1.016 30.967 31.823 0.266 0.000 0.638 97 V HN 0.636 nan 8.190 nan 0.000 0.444 98 F N 1.121 121.117 119.950 0.077 0.000 2.087 98 F HA -0.306 4.221 4.527 0.000 0.000 0.299 98 F C 2.156 177.975 175.800 0.032 0.000 1.100 98 F CA 2.041 60.077 58.000 0.060 0.000 1.226 98 F CB -0.243 38.804 39.000 0.078 0.000 0.983 98 F HN 0.109 nan 8.300 nan 0.000 0.479 99 A N -0.451 122.448 122.820 0.132 0.000 2.132 99 A HA 0.307 4.627 4.320 0.000 0.000 0.213 99 A C 1.730 179.277 177.584 -0.061 0.000 1.154 99 A CA 0.731 52.769 52.037 0.002 0.000 0.753 99 A CB -1.212 17.846 19.000 0.097 0.000 0.826 99 A HN 0.979 nan 8.150 nan 0.000 0.469 100 G N -0.618 108.182 108.800 0.000 0.000 2.273 100 G HA2 -0.192 3.768 3.960 0.000 0.000 0.280 100 G HA3 -0.192 3.768 3.960 0.000 0.000 0.280 100 G C -0.287 174.648 174.900 0.058 0.000 1.047 100 G CA 0.734 45.854 45.100 0.033 0.000 0.869 100 G HN 0.763 nan 8.290 nan 0.000 0.502 101 D N -2.291 118.143 120.400 0.056 0.000 2.878 101 D HA 0.620 5.260 4.640 0.000 0.000 0.211 101 D C 0.830 177.100 176.300 -0.051 0.000 1.271 101 D CA 0.397 54.436 54.000 0.065 0.000 0.845 101 D CB 0.496 41.349 40.800 0.088 0.000 1.679 101 D HN 0.509 nan 8.370 nan 0.000 0.536 102 A N 1.950 124.771 122.820 0.002 0.000 2.172 102 A HA -0.058 4.262 4.320 0.000 0.000 0.216 102 A C 1.986 179.534 177.584 -0.059 0.000 1.154 102 A CA 1.713 53.687 52.037 -0.105 0.000 0.701 102 A CB -0.662 18.394 19.000 0.093 0.000 0.789 102 A HN 0.593 nan 8.150 nan 0.000 0.465 103 S N 0.714 116.422 115.700 0.012 0.000 2.365 103 S HA -0.158 4.312 4.470 0.000 0.000 0.225 103 S C 2.115 176.691 174.600 -0.039 0.000 1.039 103 S CA 1.417 59.621 58.200 0.007 0.000 1.033 103 S CB -0.960 62.262 63.200 0.035 0.000 0.887 103 S HN 0.999 nan 8.310 nan 0.000 0.447 104 A N 1.453 124.260 122.820 -0.022 0.000 1.986 104 A HA 0.009 4.329 4.320 0.000 0.000 0.220 104 A C 2.223 179.829 177.584 0.037 0.000 1.171 104 A CA 1.689 53.744 52.037 0.030 0.000 0.640 104 A CB -0.766 18.296 19.000 0.104 0.000 0.811 104 A HN 0.533 nan 8.150 nan 0.000 0.451 105 L N -0.654 120.562 121.223 -0.011 0.000 2.034 105 L HA -0.019 4.321 4.340 0.000 0.000 0.203 105 L C 2.242 179.038 176.870 -0.124 0.000 1.074 105 L CA 2.017 56.819 54.840 -0.063 0.000 0.748 105 L CB -0.624 41.382 42.059 -0.089 0.000 0.905 105 L HN 0.284 nan 8.230 nan 0.000 0.439 106 E N 0.319 120.471 120.200 -0.080 0.000 2.070 106 E HA -0.230 4.120 4.350 0.000 0.000 0.197 106 E C 1.865 178.406 176.600 -0.099 0.000 1.004 106 E CA 1.757 58.116 56.400 -0.068 0.000 0.805 106 E CB -0.387 29.299 29.700 -0.024 0.000 0.744 106 E HN 0.583 nan 8.360 nan 0.000 0.451 107 D N -0.010 120.326 120.400 -0.106 0.000 2.084 107 D HA -0.051 4.589 4.640 0.000 0.000 0.199 107 D C 1.848 178.051 176.300 -0.162 0.000 0.981 107 D CA 0.894 54.825 54.000 -0.115 0.000 0.841 107 D CB -0.264 40.471 40.800 -0.109 0.000 0.997 107 D HN 0.098 nan 8.370 nan 0.000 0.454 108 R N -0.603 119.767 120.500 -0.217 0.000 2.310 108 R HA 0.168 4.508 4.340 0.000 0.000 0.202 108 R C 1.227 177.200 176.300 -0.544 0.000 0.933 108 R CA 0.073 55.991 56.100 -0.304 0.000 1.054 108 R CB 0.261 30.432 30.300 -0.215 0.000 0.985 108 R HN 0.245 nan 8.270 nan 0.000 0.489 109 C N -1.517 117.479 119.300 -0.508 0.000 3.108 109 C HA 0.235 4.695 4.460 0.000 0.000 0.459 109 C C 1.892 176.722 174.990 -0.268 0.000 1.439 109 C CA -0.243 58.466 59.018 -0.515 0.000 2.376 109 C CB -0.247 27.022 27.740 -0.785 0.000 2.844 109 C HN 0.348 nan 8.230 nan 0.000 0.516 110 L N 1.949 123.054 121.223 -0.197 0.000 2.179 110 L HA 0.083 4.423 4.340 0.000 0.000 0.208 110 L C 0.707 177.514 176.870 -0.105 0.000 1.096 110 L CA 0.884 55.654 54.840 -0.118 0.000 0.779 110 L CB -0.860 41.157 42.059 -0.069 0.000 0.922 110 L HN 0.472 nan 8.230 nan 0.000 0.443 111 N N 0.855 119.489 118.700 -0.110 0.000 2.440 111 N HA 0.113 4.853 4.740 0.000 0.000 0.265 111 N C 0.986 176.439 175.510 -0.095 0.000 1.239 111 N CA 1.203 54.201 53.050 -0.086 0.000 0.909 111 N CB 0.714 39.152 38.487 -0.082 0.000 1.066 111 N HN 0.342 nan 8.380 nan 0.000 0.474 112 G N 2.639 111.393 108.800 -0.077 0.000 2.205 112 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 112 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 112 G C 0.763 175.593 174.900 -0.116 0.000 0.980 112 G CA 0.480 45.532 45.100 -0.081 0.000 0.632 112 G HN 0.584 nan 8.290 nan 0.000 0.533 113 L N 1.113 122.246 121.223 -0.150 0.000 2.027 113 L HA 0.222 4.562 4.340 0.000 0.000 0.206 113 L C 2.753 179.489 176.870 -0.223 0.000 1.074 113 L CA 2.867 57.550 54.840 -0.260 0.000 0.745 113 L CB -0.612 41.284 42.059 -0.272 0.000 0.898 113 L HN 0.435 nan 8.230 nan 0.000 0.433 114 R N -0.222 120.235 120.500 -0.071 0.000 2.103 114 R HA -0.205 4.135 4.340 0.000 0.000 0.242 114 R C 1.905 178.225 176.300 0.034 0.000 1.142 114 R CA 1.983 58.101 56.100 0.031 0.000 0.960 114 R CB -0.350 29.974 30.300 0.038 0.000 0.858 114 R HN 0.631 nan 8.270 nan 0.000 0.439 115 E N -0.591 119.603 120.200 -0.011 0.000 2.299 115 E HA -0.060 4.290 4.350 0.000 0.000 0.193 115 E C 1.659 178.254 176.600 -0.008 0.000 0.998 115 E CA 1.181 57.581 56.400 0.000 0.000 0.851 115 E CB -0.322 29.373 29.700 -0.008 0.000 0.795 115 E HN 0.307 nan 8.360 nan 0.000 0.492 116 T N 1.252 115.765 114.554 -0.068 0.000 2.674 116 T HA -0.137 4.213 4.350 0.000 0.000 0.265 116 T C 1.568 176.284 174.700 0.025 0.000 1.039 116 T CA 1.400 63.454 62.100 -0.076 0.000 1.150 116 T CB -0.428 68.325 68.868 -0.192 0.000 0.864 116 T HN 0.101 nan 8.240 nan 0.000 0.427 117 Y N 1.568 121.873 120.300 0.008 0.000 2.070 117 Y HA -0.149 4.402 4.550 0.000 0.000 0.280 117 Y C 3.107 179.015 175.900 0.014 0.000 1.148 117 Y CA 0.589 58.697 58.100 0.014 0.000 1.125 117 Y CB -1.399 37.071 38.460 0.017 0.000 0.975 117 Y HN 0.169 nan 8.280 nan 0.000 0.492 118 S N -0.249 115.561 115.700 0.183 0.000 2.381 118 S HA -0.334 4.136 4.470 0.000 0.000 0.230 118 S C 2.294 176.939 174.600 0.075 0.000 1.052 118 S CA 1.836 60.097 58.200 0.100 0.000 1.068 118 S CB -0.701 62.541 63.200 0.070 0.000 0.918 118 S HN 0.495 nan 8.310 nan 0.000 0.448 119 A N 0.647 123.506 122.820 0.065 0.000 1.933 119 A HA 0.083 4.403 4.320 0.000 0.000 0.218 119 A C 2.236 179.853 177.584 0.055 0.000 1.175 119 A CA 1.414 53.479 52.037 0.047 0.000 0.628 119 A CB -0.626 18.392 19.000 0.030 0.000 0.814 119 A HN 0.589 nan 8.150 nan 0.000 0.444 120 L N -1.759 119.513 121.223 0.081 0.000 2.240 120 L HA 0.122 4.462 4.340 0.000 0.000 0.211 120 L C 1.760 178.672 176.870 0.070 0.000 1.106 120 L CA 0.773 55.663 54.840 0.082 0.000 0.793 120 L CB -0.165 41.969 42.059 0.125 0.000 0.927 120 L HN 0.611 nan 8.230 nan 0.000 0.446 121 G N -0.086 108.757 108.800 0.072 0.000 2.131 121 G HA2 -0.222 3.738 3.960 0.000 0.000 0.223 121 G HA3 -0.222 3.738 3.960 0.000 0.000 0.223 121 G C 0.202 175.121 174.900 0.032 0.000 0.990 121 G CA 0.109 45.238 45.100 0.048 0.000 0.671 121 G HN 0.234 nan 8.290 nan 0.000 0.521 122 T N 3.063 117.640 114.554 0.039 0.000 2.817 122 T HA 0.522 4.872 4.350 0.000 0.000 0.293 122 T C -1.947 172.687 174.700 -0.111 0.000 0.964 122 T CA -0.626 61.434 62.100 -0.066 0.000 1.085 122 T CB 1.981 70.749 68.868 -0.167 0.000 0.921 122 T HN 0.214 nan 8.240 nan 0.000 0.502 123 P HA 0.202 nan 4.420 nan 0.000 0.280 123 P C 1.021 178.230 177.300 -0.151 0.000 1.300 123 P CA -0.230 62.817 63.100 -0.089 0.000 0.785 123 P CB 0.878 32.547 31.700 -0.052 0.000 0.874 124 G N 3.764 112.508 108.800 -0.094 0.000 2.421 124 G HA2 -0.268 3.692 3.960 0.000 0.000 0.216 124 G HA3 -0.268 3.692 3.960 0.000 0.000 0.216 124 G C 1.599 176.473 174.900 -0.043 0.000 1.171 124 G CA 0.990 46.048 45.100 -0.070 0.000 0.775 124 G HN 0.542 nan 8.290 nan 0.000 0.543 125 S N 0.826 116.515 115.700 -0.018 0.000 2.407 125 S HA -0.170 4.300 4.470 0.000 0.000 0.235 125 S C 2.405 176.993 174.600 -0.020 0.000 1.036 125 S CA 1.945 60.141 58.200 -0.007 0.000 1.013 125 S CB -0.515 62.683 63.200 -0.002 0.000 0.820 125 S HN 0.263 nan 8.310 nan 0.000 0.476 126 S N 1.507 117.183 115.700 -0.041 0.000 2.355 126 S HA -0.024 4.446 4.470 0.000 0.000 0.222 126 S C 2.039 176.606 174.600 -0.054 0.000 1.031 126 S CA 1.197 59.371 58.200 -0.043 0.000 0.993 126 S CB -0.711 62.466 63.200 -0.037 0.000 0.859 126 S HN 0.441 nan 8.310 nan 0.000 0.453 127 V N 2.495 122.355 119.914 -0.091 0.000 2.282 127 V HA -0.292 3.828 4.120 0.000 0.000 0.249 127 V C 2.704 178.802 176.094 0.007 0.000 1.057 127 V CA 1.845 64.111 62.300 -0.058 0.000 1.032 127 V CB -1.420 30.346 31.823 -0.096 0.000 0.645 127 V HN 0.550 nan 8.190 nan 0.000 0.447 128 A N -0.264 122.567 122.820 0.017 0.000 1.903 128 A HA -0.233 4.087 4.320 0.000 0.000 0.219 128 A C 2.418 180.015 177.584 0.021 0.000 1.191 128 A CA 2.547 54.606 52.037 0.038 0.000 0.638 128 A CB -0.912 18.108 19.000 0.035 0.000 0.823 128 A HN 0.351 nan 8.150 nan 0.000 0.451 129 V N -0.203 119.709 119.914 -0.005 0.000 2.343 129 V HA -0.193 3.927 4.120 0.000 0.000 0.247 129 V C 2.829 178.903 176.094 -0.034 0.000 1.051 129 V CA 2.040 64.327 62.300 -0.021 0.000 1.036 129 V CB -1.489 30.314 31.823 -0.033 0.000 0.654 129 V HN 0.658 nan 8.190 nan 0.000 0.451 130 G N -0.314 108.460 108.800 -0.044 0.000 2.446 130 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 130 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 130 G C 1.690 176.588 174.900 -0.003 0.000 1.168 130 G CA 1.312 46.379 45.100 -0.055 0.000 0.771 130 G HN 0.379 nan 8.290 nan 0.000 0.551 131 V N 1.556 121.498 119.914 0.048 0.000 2.295 131 V HA -0.086 4.034 4.120 0.000 0.000 0.246 131 V C 3.176 179.328 176.094 0.098 0.000 1.049 131 V CA 2.102 64.478 62.300 0.128 0.000 1.024 131 V CB -1.121 30.796 31.823 0.157 0.000 0.648 131 V HN 0.454 nan 8.190 nan 0.000 0.447 132 G N -0.411 108.412 108.800 0.038 0.000 2.440 132 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 132 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 132 G C 1.669 176.516 174.900 -0.088 0.000 1.154 132 G CA 1.020 46.107 45.100 -0.022 0.000 0.767 132 G HN 0.483 nan 8.290 nan 0.000 0.552 133 K N -0.478 119.879 120.400 -0.072 0.000 2.057 133 K HA 0.060 4.381 4.320 0.000 0.000 0.207 133 K C 2.658 179.183 176.600 -0.124 0.000 1.049 133 K CA 1.182 57.413 56.287 -0.093 0.000 0.931 133 K CB -0.221 32.229 32.500 -0.083 0.000 0.714 133 K HN 0.286 nan 8.250 nan 0.000 0.440 134 M N 0.924 120.463 119.600 -0.101 0.000 2.159 134 M HA -0.194 4.286 4.480 0.000 0.000 0.263 134 M C 2.302 178.340 176.300 -0.437 0.000 1.063 134 M CA 1.480 56.713 55.300 -0.112 0.000 1.110 134 M CB -0.150 32.507 32.600 0.095 0.000 1.374 134 M HN 0.040 nan 8.290 nan 0.000 0.411 135 K N 0.646 120.606 120.400 -0.733 0.000 2.009 135 K HA -0.224 4.096 4.320 0.000 0.000 0.210 135 K C 1.787 178.018 176.600 -0.617 0.000 1.049 135 K CA 1.742 57.261 56.287 -1.281 0.000 0.929 135 K CB -0.176 31.886 32.500 -0.730 0.000 0.714 135 K HN 0.393 nan 8.250 nan 0.000 0.440 136 E N -0.424 119.573 120.200 -0.339 0.000 2.085 136 E HA -0.197 4.153 4.350 0.000 0.000 0.194 136 E C 1.877 178.375 176.600 -0.170 0.000 0.994 136 E CA 1.207 57.486 56.400 -0.202 0.000 0.801 136 E CB -0.072 29.547 29.700 -0.135 0.000 0.743 136 E HN 0.438 nan 8.360 nan 0.000 0.453 137 A N 1.038 123.758 122.820 -0.167 0.000 1.929 137 A HA -0.022 4.298 4.320 0.000 0.000 0.216 137 A C 2.316 179.844 177.584 -0.094 0.000 1.176 137 A CA 1.469 53.442 52.037 -0.106 0.000 0.628 137 A CB -0.440 18.512 19.000 -0.079 0.000 0.816 137 A HN 0.309 nan 8.150 nan 0.000 0.444 138 A N -0.016 122.720 122.820 -0.141 0.000 1.877 138 A HA -0.051 4.269 4.320 0.000 0.000 0.216 138 A C 2.183 179.737 177.584 -0.049 0.000 1.186 138 A CA 1.478 53.480 52.037 -0.058 0.000 0.620 138 A CB -0.667 18.328 19.000 -0.009 0.000 0.822 138 A HN 0.457 nan 8.150 nan 0.000 0.443 139 L N -0.755 120.397 121.223 -0.118 0.000 1.970 139 L HA -0.264 4.076 4.340 0.000 0.000 0.212 139 L C 3.176 180.022 176.870 -0.040 0.000 1.071 139 L CA 1.269 56.069 54.840 -0.066 0.000 0.751 139 L CB -0.784 41.217 42.059 -0.097 0.000 0.889 139 L HN 0.472 nan 8.230 nan 0.000 0.432 140 A N 0.545 123.334 122.820 -0.052 0.000 1.881 140 A HA -0.298 4.022 4.320 0.000 0.000 0.219 140 A C 2.179 179.752 177.584 -0.018 0.000 1.215 140 A CA 2.375 54.392 52.037 -0.034 0.000 0.648 140 A CB -1.020 17.956 19.000 -0.040 0.000 0.832 140 A HN 0.422 nan 8.150 nan 0.000 0.455 141 I N -0.294 120.268 120.570 -0.015 0.000 2.264 141 I HA -0.244 3.926 4.170 0.000 0.000 0.248 141 I C 2.571 178.695 176.117 0.011 0.000 1.111 141 I CA 1.739 63.039 61.300 0.000 0.000 1.382 141 I CB -0.370 37.633 38.000 0.006 0.000 1.060 141 I HN 0.434 nan 8.210 nan 0.000 0.418 142 V N 0.245 120.169 119.914 0.016 0.000 2.323 142 V HA -0.144 3.976 4.120 0.000 0.000 0.244 142 V C 1.911 178.014 176.094 0.015 0.000 1.041 142 V CA 1.817 64.132 62.300 0.026 0.000 1.025 142 V CB -0.668 31.180 31.823 0.043 0.000 0.656 142 V HN 0.383 nan 8.190 nan 0.000 0.451 143 N N 1.103 119.806 118.700 0.006 0.000 2.573 143 N HA -0.055 4.685 4.740 0.000 0.000 0.187 143 N C 0.426 175.936 175.510 0.001 0.000 1.107 143 N CA 0.957 54.008 53.050 0.002 0.000 0.918 143 N CB -0.648 37.836 38.487 -0.006 0.000 0.966 143 N HN 0.731 nan 8.380 nan 0.000 0.448 144 D N 1.386 121.787 120.400 0.001 0.000 2.434 144 D HA 0.032 4.672 4.640 0.000 0.000 0.252 144 D C -1.596 174.706 176.300 0.004 0.000 1.185 144 D CA -1.435 52.565 54.000 0.001 0.000 0.886 144 D CB 1.166 41.967 40.800 0.001 0.000 1.148 144 D HN 0.053 nan 8.370 nan 0.000 0.483 145 P HA 0.126 nan 4.420 nan 0.000 0.231 145 P C -0.275 177.027 177.300 0.004 0.000 1.168 145 P CA 0.071 63.173 63.100 0.003 0.000 0.779 145 P CB 0.124 31.825 31.700 0.002 0.000 0.844 146 A N 0.575 123.398 122.820 0.004 0.000 2.561 146 A HA 0.380 4.700 4.320 0.000 0.000 0.234 146 A C 1.591 179.179 177.584 0.007 0.000 1.055 146 A CA 0.697 52.736 52.037 0.004 0.000 0.756 146 A CB -1.236 17.766 19.000 0.004 0.000 0.986 146 A HN 0.377 nan 8.150 nan 0.000 0.505 147 G N 0.558 109.362 108.800 0.007 0.000 2.203 147 G HA2 -0.218 3.742 3.960 0.000 0.000 0.263 147 G HA3 -0.218 3.742 3.960 0.000 0.000 0.263 147 G C 0.001 174.907 174.900 0.010 0.000 1.012 147 G CA 0.840 45.945 45.100 0.008 0.000 0.749 147 G HN 1.280 nan 8.290 nan 0.000 0.512 148 I N -0.920 119.656 120.570 0.010 0.000 3.006 148 I HA 0.384 4.554 4.170 0.000 0.000 0.306 148 I C 0.202 176.325 176.117 0.010 0.000 1.250 148 I CA -0.845 60.462 61.300 0.012 0.000 0.996 148 I CB 1.862 39.870 38.000 0.014 0.000 1.261 148 I HN -0.005 nan 8.210 nan 0.000 0.442 149 T N 6.104 120.665 114.554 0.011 0.000 2.853 149 T HA 0.206 4.556 4.350 0.000 0.000 0.298 149 T C -2.351 172.354 174.700 0.009 0.000 0.978 149 T CA -0.372 61.734 62.100 0.010 0.000 1.152 149 T CB 0.128 69.002 68.868 0.011 0.000 0.914 149 T HN 0.270 nan 8.240 nan 0.000 0.539 150 P HA 0.525 nan 4.420 nan 0.000 0.271 150 P C 0.160 177.464 177.300 0.006 0.000 1.218 150 P CA -0.119 62.985 63.100 0.006 0.000 0.780 150 P CB 0.736 32.439 31.700 0.004 0.000 0.901 151 G N 0.453 109.256 108.800 0.005 0.000 2.428 151 G HA2 0.353 4.313 3.960 0.000 0.000 0.304 151 G HA3 0.353 4.313 3.960 0.000 0.000 0.304 151 G C -2.016 172.886 174.900 0.003 0.000 1.303 151 G CA -0.601 44.501 45.100 0.005 0.000 0.825 151 G HN 0.497 nan 8.290 nan 0.000 0.484 152 D N -1.139 119.262 120.400 0.003 0.000 2.317 152 D HA 0.493 5.133 4.640 0.000 0.000 0.234 152 D C 0.571 176.872 176.300 0.001 0.000 1.112 152 D CA -0.360 53.641 54.000 0.001 0.000 0.840 152 D CB 0.925 41.725 40.800 -0.001 0.000 1.078 152 D HN 0.343 nan 8.370 nan 0.000 0.486 153 C N 2.902 122.203 119.300 0.002 0.000 2.778 153 C HA 0.115 4.575 4.460 0.000 0.000 0.294 153 C C 2.224 177.213 174.990 -0.002 0.000 1.331 153 C CA 0.116 59.136 59.018 0.003 0.000 1.741 153 C CB -1.638 26.107 27.740 0.008 0.000 2.106 153 C HN 0.792 nan 8.230 nan 0.000 0.603 154 S N 1.432 117.129 115.700 -0.005 0.000 2.402 154 S HA -0.072 4.398 4.470 0.000 0.000 0.229 154 S C 1.938 176.529 174.600 -0.014 0.000 1.021 154 S CA 1.336 59.530 58.200 -0.009 0.000 0.974 154 S CB -0.208 62.987 63.200 -0.009 0.000 0.800 154 S HN 0.590 nan 8.310 nan 0.000 0.484 155 A N 1.881 124.692 122.820 -0.014 0.000 1.873 155 A HA 0.154 4.474 4.320 0.000 0.000 0.215 155 A C 2.218 179.785 177.584 -0.028 0.000 1.186 155 A CA 1.403 53.427 52.037 -0.022 0.000 0.616 155 A CB -1.019 17.970 19.000 -0.019 0.000 0.823 155 A HN 0.503 nan 8.150 nan 0.000 0.442 156 L N 0.017 121.229 121.223 -0.018 0.000 1.990 156 L HA -0.166 4.174 4.340 0.000 0.000 0.213 156 L C 2.785 179.645 176.870 -0.016 0.000 1.072 156 L CA 2.304 57.136 54.840 -0.013 0.000 0.755 156 L CB -0.828 41.235 42.059 0.006 0.000 0.889 156 L HN 0.386 nan 8.230 nan 0.000 0.432 157 A N -1.891 120.925 122.820 -0.007 0.000 1.917 157 A HA -0.296 4.024 4.320 0.000 0.000 0.219 157 A C 2.546 180.116 177.584 -0.023 0.000 1.182 157 A CA 2.280 54.314 52.037 -0.004 0.000 0.633 157 A CB -1.193 17.803 19.000 -0.007 0.000 0.819 157 A HN 0.529 nan 8.150 nan 0.000 0.448 158 S N -1.111 114.566 115.700 -0.038 0.000 2.368 158 S HA -0.189 4.281 4.470 0.000 0.000 0.224 158 S C 2.054 176.594 174.600 -0.099 0.000 1.029 158 S CA 1.558 59.727 58.200 -0.052 0.000 0.988 158 S CB -0.315 62.858 63.200 -0.045 0.000 0.838 158 S HN 0.703 nan 8.310 nan 0.000 0.462 159 E N 0.264 120.380 120.200 -0.140 0.000 2.058 159 E HA -0.146 4.204 4.350 0.000 0.000 0.194 159 E C 1.992 178.313 176.600 -0.465 0.000 0.997 159 E CA 1.468 57.688 56.400 -0.301 0.000 0.801 159 E CB -0.228 29.325 29.700 -0.244 0.000 0.746 159 E HN 0.596 nan 8.360 nan 0.000 0.450 160 I N 0.942 121.395 120.570 -0.195 0.000 2.179 160 I HA -0.259 3.911 4.170 0.000 0.000 0.242 160 I C 2.628 178.821 176.117 0.127 0.000 1.088 160 I CA 0.976 62.272 61.300 -0.007 0.000 1.357 160 I CB -0.381 37.708 38.000 0.147 0.000 1.051 160 I HN 0.186 nan 8.210 nan 0.000 0.409 161 A N 1.067 123.931 122.820 0.073 0.000 1.917 161 A HA -0.197 4.123 4.320 0.000 0.000 0.219 161 A C 2.441 180.080 177.584 0.093 0.000 1.182 161 A CA 2.109 54.209 52.037 0.105 0.000 0.633 161 A CB -1.552 17.458 19.000 0.017 0.000 0.819 161 A HN 0.482 nan 8.150 nan 0.000 0.448 162 G N -1.246 107.516 108.800 -0.064 0.000 2.491 162 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 162 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 162 G C 1.431 176.362 174.900 0.051 0.000 1.180 162 G CA 1.345 46.400 45.100 -0.075 0.000 0.774 162 G HN 0.502 nan 8.290 nan 0.000 0.562 163 Y N 0.300 120.642 120.300 0.069 0.000 2.070 163 Y HA -0.028 4.522 4.550 0.000 0.000 0.280 163 Y C 2.653 178.548 175.900 -0.009 0.000 1.148 163 Y CA 0.486 58.586 58.100 -0.000 0.000 1.125 163 Y CB -1.413 37.005 38.460 -0.070 0.000 0.975 163 Y HN 0.175 nan 8.280 nan 0.000 0.492 164 F N 0.597 120.655 119.950 0.181 0.000 2.087 164 F HA -0.288 4.239 4.527 0.000 0.000 0.299 164 F C 2.228 178.075 175.800 0.079 0.000 1.100 164 F CA 2.006 60.068 58.000 0.103 0.000 1.226 164 F CB -0.685 38.353 39.000 0.063 0.000 0.983 164 F HN 0.055 nan 8.300 nan 0.000 0.479 165 D N -0.316 120.235 120.400 0.251 0.000 2.144 165 D HA -0.152 4.488 4.640 0.000 0.000 0.199 165 D C 2.355 178.727 176.300 0.119 0.000 0.984 165 D CA 1.185 55.275 54.000 0.150 0.000 0.834 165 D CB -0.303 40.557 40.800 0.100 0.000 0.955 165 D HN 0.379 nan 8.370 nan 0.000 0.465 166 R N 0.658 121.232 120.500 0.124 0.000 2.153 166 R HA 0.190 4.530 4.340 0.000 0.000 0.218 166 R C 2.116 178.465 176.300 0.082 0.000 1.072 166 R CA 1.004 57.161 56.100 0.096 0.000 0.990 166 R CB -0.406 29.953 30.300 0.099 0.000 0.889 166 R HN 0.015 nan 8.270 nan 0.000 0.452 167 A N 2.280 125.153 122.820 0.088 0.000 1.865 167 A HA -0.121 4.199 4.320 0.000 0.000 0.217 167 A C 2.600 180.240 177.584 0.093 0.000 1.191 167 A CA 2.099 54.179 52.037 0.072 0.000 0.623 167 A CB -0.916 18.121 19.000 0.063 0.000 0.826 167 A HN 0.516 nan 8.150 nan 0.000 0.444 168 A N -0.209 122.680 122.820 0.114 0.000 1.851 168 A HA 0.081 4.401 4.320 0.000 0.000 0.216 168 A C 2.581 180.213 177.584 0.080 0.000 1.195 168 A CA 2.694 54.791 52.037 0.100 0.000 0.622 168 A CB -1.332 17.727 19.000 0.099 0.000 0.831 168 A HN 1.306 nan 8.150 nan 0.000 0.444 169 A N -0.230 122.633 122.820 0.072 0.000 1.958 169 A HA 0.036 4.356 4.320 0.000 0.000 0.221 169 A C 2.378 179.995 177.584 0.056 0.000 1.178 169 A CA 2.360 54.432 52.037 0.058 0.000 0.642 169 A CB -1.032 18.000 19.000 0.054 0.000 0.816 169 A HN 1.297 nan 8.150 nan 0.000 0.453 170 A N -0.617 122.238 122.820 0.058 0.000 2.216 170 A HA 0.220 4.540 4.320 0.000 0.000 0.214 170 A C 1.547 179.170 177.584 0.065 0.000 1.160 170 A CA 1.511 53.577 52.037 0.047 0.000 0.725 170 A CB -0.647 18.371 19.000 0.030 0.000 0.784 170 A HN 1.286 nan 8.150 nan 0.000 0.472 171 V N -3.994 115.976 119.914 0.092 0.000 3.166 171 V HA 0.341 4.461 4.120 0.000 0.000 0.332 171 V C 0.191 176.347 176.094 0.104 0.000 1.434 171 V CA 0.101 62.484 62.300 0.139 0.000 1.121 171 V CB -0.576 31.387 31.823 0.233 0.000 1.062 171 V HN 0.189 nan 8.190 nan 0.000 0.489 172 S N 0.000 115.741 115.700 0.069 0.000 2.498 172 S HA 0.000 4.470 4.470 0.000 0.000 0.327 172 S CA 0.000 58.229 58.200 0.048 0.000 1.107 172 S CB 0.000 63.223 63.200 0.039 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517