REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uum_1_P DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GNAYTSTRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI ASYFDRACAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.983 176.300 -0.528 0.000 1.140 1 M CA 0.000 55.057 55.300 -0.406 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.162 0.000 1.302 2 F N 0.918 120.878 119.950 0.017 0.000 2.492 2 F HA 0.713 5.240 4.527 -0.000 0.000 0.327 2 F C -0.059 175.761 175.800 0.032 0.000 1.079 2 F CA -0.255 57.761 58.000 0.027 0.000 0.967 2 F CB 1.376 40.390 39.000 0.023 0.000 1.169 2 F HN 0.767 nan 8.300 nan 0.000 0.472 3 D N 0.381 120.936 120.400 0.258 0.000 2.440 3 D HA 0.529 5.169 4.640 -0.000 0.000 0.258 3 D C 0.854 177.220 176.300 0.110 0.000 1.092 3 D CA -0.594 53.505 54.000 0.164 0.000 1.016 3 D CB 0.709 41.612 40.800 0.172 0.000 1.141 3 D HN 0.525 nan 8.370 nan 0.000 0.552 4 A N -0.385 122.414 122.820 -0.035 0.000 1.948 4 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 4 A C 1.948 179.425 177.584 -0.178 0.000 1.177 4 A CA 1.232 53.172 52.037 -0.163 0.000 0.636 4 A CB -1.180 17.633 19.000 -0.311 0.000 0.815 4 A HN 0.569 nan 8.150 nan 0.000 0.449 5 F N 0.609 120.566 119.950 0.012 0.000 2.084 5 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 5 F C 3.038 178.842 175.800 0.007 0.000 1.111 5 F CA 1.857 59.859 58.000 0.004 0.000 1.224 5 F CB -0.887 38.118 39.000 0.007 0.000 0.991 5 F HN 0.349 nan 8.300 nan 0.000 0.471 6 T N -1.691 113.019 114.554 0.261 0.000 2.951 6 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 6 T C 1.815 176.527 174.700 0.019 0.000 1.073 6 T CA 1.168 63.385 62.100 0.195 0.000 1.134 6 T CB -0.260 68.781 68.868 0.288 0.000 0.884 6 T HN 0.009 nan 8.240 nan 0.000 0.479 7 K N 1.649 122.005 120.400 -0.074 0.000 2.009 7 K HA -0.020 4.300 4.320 -0.000 0.000 0.210 7 K C 2.090 178.512 176.600 -0.296 0.000 1.049 7 K CA 1.715 57.748 56.287 -0.423 0.000 0.929 7 K CB -1.137 31.235 32.500 -0.215 0.000 0.714 7 K HN 0.319 nan 8.250 nan 0.000 0.440 8 V N 0.161 119.997 119.914 -0.130 0.000 2.295 8 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 8 V C 2.389 178.440 176.094 -0.071 0.000 1.049 8 V CA 1.769 64.017 62.300 -0.087 0.000 1.024 8 V CB -0.451 31.351 31.823 -0.036 0.000 0.648 8 V HN 0.170 nan 8.190 nan 0.000 0.447 9 V N 0.609 120.506 119.914 -0.029 0.000 2.287 9 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 9 V C 2.819 178.892 176.094 -0.034 0.000 1.053 9 V CA 2.523 64.821 62.300 -0.003 0.000 1.027 9 V CB -0.783 31.067 31.823 0.044 0.000 0.646 9 V HN 0.749 nan 8.190 nan 0.000 0.447 10 S N -0.659 114.988 115.700 -0.088 0.000 2.383 10 S HA -0.323 4.147 4.470 -0.000 0.000 0.229 10 S C 1.964 176.503 174.600 -0.102 0.000 1.030 10 S CA 2.124 60.266 58.200 -0.096 0.000 1.002 10 S CB -0.390 62.687 63.200 -0.206 0.000 0.829 10 S HN 0.704 nan 8.310 nan 0.000 0.467 11 Q N 0.597 120.312 119.800 -0.143 0.000 2.079 11 Q HA 0.059 4.399 4.340 -0.000 0.000 0.200 11 Q C 2.659 178.627 176.000 -0.053 0.000 0.974 11 Q CA 1.469 57.214 55.803 -0.097 0.000 0.840 11 Q CB -0.514 28.159 28.738 -0.107 0.000 0.898 11 Q HN 0.783 nan 8.270 nan 0.000 0.430 12 A N 1.059 123.853 122.820 -0.043 0.000 1.902 12 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 12 A C 1.698 179.274 177.584 -0.013 0.000 1.181 12 A CA 1.898 53.922 52.037 -0.022 0.000 0.623 12 A CB -0.661 18.331 19.000 -0.014 0.000 0.818 12 A HN 0.429 nan 8.150 nan 0.000 0.443 13 D N -0.505 119.889 120.400 -0.011 0.000 2.117 13 D HA -0.168 4.472 4.640 -0.000 0.000 0.197 13 D C 2.117 178.417 176.300 0.000 0.000 0.987 13 D CA 2.400 56.400 54.000 0.000 0.000 0.829 13 D CB -0.219 40.587 40.800 0.011 0.000 0.961 13 D HN 0.471 nan 8.370 nan 0.000 0.460 14 T N -2.269 112.282 114.554 -0.004 0.000 2.977 14 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 14 T C 1.867 176.565 174.700 -0.003 0.000 1.105 14 T CA 0.754 62.854 62.100 -0.001 0.000 1.116 14 T CB -0.291 68.576 68.868 -0.002 0.000 0.878 14 T HN 0.132 nan 8.240 nan 0.000 0.509 15 R N 0.170 120.667 120.500 -0.006 0.000 2.290 15 R HA 0.313 4.653 4.340 -0.000 0.000 0.197 15 R C 1.892 178.191 176.300 -0.003 0.000 0.913 15 R CA 0.394 56.491 56.100 -0.005 0.000 1.040 15 R CB 0.032 30.326 30.300 -0.009 0.000 0.992 15 R HN 0.550 nan 8.270 nan 0.000 0.500 16 G N 1.828 110.627 108.800 -0.001 0.000 2.153 16 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 16 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 16 G C -0.180 174.720 174.900 -0.000 0.000 0.994 16 G CA 0.401 45.501 45.100 0.001 0.000 0.698 16 G HN 0.372 nan 8.290 nan 0.000 0.521 17 E N -0.343 119.856 120.200 -0.002 0.000 2.227 17 E HA 0.693 5.043 4.350 -0.000 0.000 0.268 17 E C 1.203 177.803 176.600 -0.000 0.000 0.990 17 E CA -0.842 55.557 56.400 -0.002 0.000 0.856 17 E CB 0.656 30.354 29.700 -0.004 0.000 1.159 17 E HN 0.378 nan 8.360 nan 0.000 0.401 18 M N 1.542 121.143 119.600 0.001 0.000 2.267 18 M HA 0.328 4.808 4.480 -0.000 0.000 0.303 18 M C -0.097 176.204 176.300 0.003 0.000 1.164 18 M CA -0.640 54.662 55.300 0.003 0.000 1.060 18 M CB 0.339 32.941 32.600 0.003 0.000 1.455 18 M HN 0.250 nan 8.290 nan 0.000 0.483 19 L N 1.493 122.720 121.223 0.007 0.000 2.397 19 L HA 0.180 4.520 4.340 -0.000 0.000 0.271 19 L C 0.827 177.701 176.870 0.005 0.000 1.148 19 L CA -0.423 54.421 54.840 0.007 0.000 0.825 19 L CB 0.786 42.854 42.059 0.016 0.000 1.117 19 L HN 0.880 nan 8.230 nan 0.000 0.456 20 S N -0.289 115.412 115.700 0.002 0.000 2.572 20 S HA 0.014 4.483 4.470 -0.000 0.000 0.279 20 S C 1.279 175.882 174.600 0.004 0.000 1.341 20 S CA -0.141 58.060 58.200 0.002 0.000 1.043 20 S CB 1.164 64.363 63.200 -0.002 0.000 0.887 20 S HN 0.803 nan 8.310 nan 0.000 0.516 21 T N 0.052 114.608 114.554 0.004 0.000 2.881 21 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 21 T C 1.931 176.635 174.700 0.005 0.000 1.068 21 T CA 0.927 63.031 62.100 0.006 0.000 1.131 21 T CB -0.893 67.979 68.868 0.005 0.000 0.871 21 T HN 0.908 nan 8.240 nan 0.000 0.479 22 A N 1.932 124.753 122.820 0.002 0.000 1.892 22 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 22 A C 2.489 180.072 177.584 -0.001 0.000 1.188 22 A CA 1.927 53.963 52.037 -0.001 0.000 0.631 22 A CB -0.962 18.035 19.000 -0.003 0.000 0.822 22 A HN 0.650 nan 8.150 nan 0.000 0.447 23 Q N -0.623 119.176 119.800 -0.001 0.000 2.084 23 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 23 Q C 2.113 178.118 176.000 0.009 0.000 0.978 23 Q CA 1.573 57.375 55.803 -0.001 0.000 0.844 23 Q CB -0.338 28.399 28.738 -0.001 0.000 0.898 23 Q HN 0.760 nan 8.270 nan 0.000 0.426 24 I N 1.018 121.599 120.570 0.018 0.000 2.179 24 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 24 I C 1.586 177.720 176.117 0.028 0.000 1.088 24 I CA 1.086 62.406 61.300 0.033 0.000 1.357 24 I CB -0.419 37.600 38.000 0.032 0.000 1.051 24 I HN 0.168 nan 8.210 nan 0.000 0.409 25 D N 1.274 121.683 120.400 0.015 0.000 2.158 25 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 25 D C 2.240 178.542 176.300 0.003 0.000 0.995 25 D CA 1.600 55.607 54.000 0.011 0.000 0.846 25 D CB -0.229 40.574 40.800 0.005 0.000 0.941 25 D HN 0.362 nan 8.370 nan 0.000 0.456 26 A N 0.472 123.289 122.820 -0.005 0.000 1.908 26 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 26 A C 2.383 179.947 177.584 -0.033 0.000 1.181 26 A CA 1.150 53.175 52.037 -0.020 0.000 0.627 26 A CB -0.796 18.188 19.000 -0.027 0.000 0.818 26 A HN 0.244 nan 8.150 nan 0.000 0.445 27 L N -0.985 120.225 121.223 -0.022 0.000 2.109 27 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 27 L C 2.830 179.707 176.870 0.011 0.000 1.086 27 L CA 1.202 56.018 54.840 -0.041 0.000 0.760 27 L CB -0.429 41.643 42.059 0.022 0.000 0.910 27 L HN 0.306 nan 8.230 nan 0.000 0.437 28 S N -0.745 114.981 115.700 0.043 0.000 2.387 28 S HA -0.250 4.220 4.470 -0.000 0.000 0.230 28 S C 1.983 176.595 174.600 0.020 0.000 1.035 28 S CA 1.268 59.495 58.200 0.046 0.000 1.014 28 S CB -0.180 63.041 63.200 0.036 0.000 0.836 28 S HN 0.385 nan 8.310 nan 0.000 0.466 29 Q N 0.485 120.285 119.800 -0.000 0.000 2.016 29 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 29 Q C 2.194 178.181 176.000 -0.021 0.000 0.978 29 Q CA 1.128 56.925 55.803 -0.010 0.000 0.833 29 Q CB -0.472 28.256 28.738 -0.016 0.000 0.895 29 Q HN 0.501 nan 8.270 nan 0.000 0.427 30 M N 0.096 119.669 119.600 -0.045 0.000 2.144 30 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 30 M C 2.001 178.273 176.300 -0.047 0.000 1.067 30 M CA 1.257 56.515 55.300 -0.070 0.000 1.095 30 M CB -0.107 32.406 32.600 -0.146 0.000 1.365 30 M HN 0.045 nan 8.290 nan 0.000 0.406 31 V N 0.552 120.461 119.914 -0.007 0.000 2.343 31 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 31 V C 2.596 178.704 176.094 0.023 0.000 1.051 31 V CA 1.877 64.202 62.300 0.043 0.000 1.036 31 V CB -1.256 30.628 31.823 0.103 0.000 0.654 31 V HN 0.635 nan 8.190 nan 0.000 0.451 32 A N -0.861 121.969 122.820 0.015 0.000 2.070 32 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 32 A C 1.849 179.437 177.584 0.006 0.000 1.159 32 A CA 1.395 53.439 52.037 0.012 0.000 0.656 32 A CB -0.288 18.718 19.000 0.009 0.000 0.800 32 A HN 0.647 nan 8.150 nan 0.000 0.453 33 E N -0.209 119.990 120.200 -0.001 0.000 2.569 33 E HA 0.042 4.392 4.350 -0.000 0.000 0.205 33 E C 1.297 177.895 176.600 -0.003 0.000 1.006 33 E CA 0.464 56.862 56.400 -0.002 0.000 0.985 33 E CB 0.252 29.947 29.700 -0.008 0.000 1.060 33 E HN 0.733 nan 8.360 nan 0.000 0.460 34 S N 0.042 115.741 115.700 -0.002 0.000 2.414 34 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 34 S C 1.548 176.149 174.600 0.003 0.000 1.022 34 S CA 0.674 58.869 58.200 -0.009 0.000 0.958 34 S CB -0.274 62.921 63.200 -0.009 0.000 0.797 34 S HN 0.254 nan 8.310 nan 0.000 0.493 35 N N 1.874 120.581 118.700 0.012 0.000 2.149 35 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 35 N C 1.776 177.301 175.510 0.026 0.000 1.019 35 N CA 1.439 54.501 53.050 0.021 0.000 0.857 35 N CB -0.171 38.328 38.487 0.020 0.000 0.997 35 N HN 0.522 nan 8.380 nan 0.000 0.426 36 K N 0.799 121.211 120.400 0.020 0.000 2.057 36 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 36 K C 2.116 178.737 176.600 0.035 0.000 1.050 36 K CA 0.694 56.996 56.287 0.025 0.000 0.935 36 K CB -0.095 32.415 32.500 0.018 0.000 0.715 36 K HN 0.157 nan 8.250 nan 0.000 0.439 37 R N 1.461 121.978 120.500 0.028 0.000 2.080 37 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 37 R C 2.260 178.602 176.300 0.069 0.000 1.137 37 R CA 1.280 57.404 56.100 0.040 0.000 0.943 37 R CB -0.334 29.969 30.300 0.005 0.000 0.846 37 R HN 0.095 nan 8.270 nan 0.000 0.431 38 L N 0.775 122.034 121.223 0.059 0.000 2.012 38 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 38 L C 2.226 179.157 176.870 0.102 0.000 1.073 38 L CA 1.471 56.372 54.840 0.102 0.000 0.748 38 L CB -0.643 41.470 42.059 0.090 0.000 0.891 38 L HN 0.277 nan 8.230 nan 0.000 0.431 39 D N -0.178 120.265 120.400 0.072 0.000 2.149 39 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 39 D C 2.229 178.572 176.300 0.072 0.000 1.001 39 D CA 1.952 55.990 54.000 0.063 0.000 0.849 39 D CB -0.156 40.672 40.800 0.047 0.000 0.939 39 D HN 0.371 nan 8.370 nan 0.000 0.449 40 V N -0.846 119.116 119.914 0.081 0.000 2.358 40 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 40 V C 2.398 178.558 176.094 0.109 0.000 1.047 40 V CA 1.211 63.565 62.300 0.091 0.000 1.035 40 V CB -0.793 31.088 31.823 0.097 0.000 0.658 40 V HN 0.006 nan 8.190 nan 0.000 0.452 41 V N 1.913 121.908 119.914 0.134 0.000 2.255 41 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 41 V C 2.742 178.898 176.094 0.103 0.000 1.051 41 V CA 2.953 65.343 62.300 0.149 0.000 1.018 41 V CB -1.363 30.603 31.823 0.239 0.000 0.641 41 V HN 0.761 nan 8.190 nan 0.000 0.445 42 N N 0.099 118.856 118.700 0.096 0.000 2.069 42 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 42 N C 1.966 177.507 175.510 0.053 0.000 1.031 42 N CA 1.838 54.928 53.050 0.066 0.000 0.852 42 N CB -0.216 38.309 38.487 0.064 0.000 1.018 42 N HN 0.390 nan 8.380 nan 0.000 0.423 43 R N -0.240 120.295 120.500 0.057 0.000 2.062 43 R HA 0.036 4.376 4.340 -0.000 0.000 0.231 43 R C 2.341 178.670 176.300 0.048 0.000 1.136 43 R CA 1.439 57.567 56.100 0.047 0.000 0.948 43 R CB -0.395 29.933 30.300 0.046 0.000 0.845 43 R HN 0.310 nan 8.270 nan 0.000 0.430 44 I N 0.231 120.840 120.570 0.066 0.000 2.127 44 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 44 I C 2.208 178.353 176.117 0.046 0.000 1.075 44 I CA 1.591 62.934 61.300 0.072 0.000 1.334 44 I CB -0.580 37.488 38.000 0.113 0.000 1.040 44 I HN 0.208 nan 8.210 nan 0.000 0.405 45 T N 0.035 114.609 114.554 0.034 0.000 2.665 45 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 45 T C 1.990 176.695 174.700 0.008 0.000 1.035 45 T CA 1.945 64.049 62.100 0.007 0.000 1.151 45 T CB -0.297 68.572 68.868 0.002 0.000 0.862 45 T HN 0.271 nan 8.240 nan 0.000 0.438 46 S N 1.261 116.972 115.700 0.017 0.000 2.500 46 S HA -0.006 4.464 4.470 -0.000 0.000 0.239 46 S C 1.292 175.900 174.600 0.012 0.000 0.989 46 S CA 0.704 58.912 58.200 0.014 0.000 0.951 46 S CB -0.247 62.964 63.200 0.018 0.000 0.759 46 S HN 0.555 nan 8.310 nan 0.000 0.523 47 N N 0.004 118.713 118.700 0.016 0.000 2.238 47 N HA 0.395 5.135 4.740 -0.000 0.000 0.235 47 N C 1.202 176.720 175.510 0.014 0.000 1.209 47 N CA 0.328 53.387 53.050 0.014 0.000 0.879 47 N CB 0.381 38.877 38.487 0.016 0.000 1.136 47 N HN 0.222 nan 8.380 nan 0.000 0.517 48 A N 0.714 123.541 122.820 0.011 0.000 1.884 48 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 48 A C 2.239 179.828 177.584 0.008 0.000 1.197 48 A CA 2.431 54.473 52.037 0.008 0.000 0.637 48 A CB -0.841 18.153 19.000 -0.010 0.000 0.827 48 A HN 0.421 nan 8.150 nan 0.000 0.450 49 S N -0.817 114.885 115.700 0.004 0.000 2.436 49 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 49 S C 1.885 176.489 174.600 0.007 0.000 1.014 49 S CA 1.636 59.839 58.200 0.006 0.000 0.950 49 S CB -1.143 62.060 63.200 0.005 0.000 0.784 49 S HN 0.822 nan 8.310 nan 0.000 0.504 50 T N 0.978 115.535 114.554 0.005 0.000 2.857 50 T HA 0.145 4.495 4.350 -0.000 0.000 0.266 50 T C 1.793 176.492 174.700 -0.002 0.000 1.048 50 T CA 0.758 62.860 62.100 0.002 0.000 1.139 50 T CB -0.821 68.047 68.868 0.001 0.000 0.874 50 T HN 0.366 nan 8.240 nan 0.000 0.455 51 I N 1.163 121.735 120.570 0.003 0.000 2.118 51 I HA -0.197 3.973 4.170 -0.000 0.000 0.241 51 I C 2.754 178.869 176.117 -0.002 0.000 1.070 51 I CA 1.280 62.581 61.300 0.002 0.000 1.327 51 I CB -0.560 37.454 38.000 0.024 0.000 1.034 51 I HN 0.122 nan 8.210 nan 0.000 0.405 52 V N 0.842 120.761 119.914 0.008 0.000 2.233 52 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 52 V C 2.659 178.744 176.094 -0.016 0.000 1.050 52 V CA 2.408 64.710 62.300 0.003 0.000 1.010 52 V CB -0.901 30.930 31.823 0.014 0.000 0.637 52 V HN 0.653 nan 8.190 nan 0.000 0.444 53 S N 0.753 116.451 115.700 -0.004 0.000 2.348 53 S HA -0.253 4.216 4.470 -0.000 0.000 0.221 53 S C 1.838 176.424 174.600 -0.024 0.000 1.033 53 S CA 1.750 59.950 58.200 -0.000 0.000 1.010 53 S CB -0.819 62.391 63.200 0.016 0.000 0.891 53 S HN 0.591 nan 8.310 nan 0.000 0.442 54 N N 3.010 121.695 118.700 -0.025 0.000 2.061 54 N HA -0.034 4.706 4.740 -0.000 0.000 0.193 54 N C 2.053 177.520 175.510 -0.072 0.000 1.030 54 N CA 1.704 54.732 53.050 -0.037 0.000 0.856 54 N CB -1.183 37.286 38.487 -0.031 0.000 1.023 54 N HN 0.641 nan 8.380 nan 0.000 0.424 55 A N 1.100 123.871 122.820 -0.082 0.000 1.865 55 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 55 A C 2.421 179.878 177.584 -0.212 0.000 1.191 55 A CA 2.270 54.236 52.037 -0.118 0.000 0.623 55 A CB -1.089 17.857 19.000 -0.089 0.000 0.826 55 A HN 0.336 nan 8.150 nan 0.000 0.444 56 A N -0.175 122.502 122.820 -0.238 0.000 1.873 56 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 56 A C 2.271 179.453 177.584 -0.671 0.000 1.193 56 A CA 2.223 53.964 52.037 -0.494 0.000 0.629 56 A CB -0.635 18.213 19.000 -0.254 0.000 0.826 56 A HN 0.599 nan 8.150 nan 0.000 0.447 57 R N -0.563 119.794 120.500 -0.238 0.000 2.096 57 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 57 R C 2.499 178.744 176.300 -0.091 0.000 1.139 57 R CA 2.014 58.083 56.100 -0.052 0.000 0.952 57 R CB -0.451 29.860 30.300 0.019 0.000 0.854 57 R HN 0.509 nan 8.270 nan 0.000 0.436 58 S N 0.297 115.919 115.700 -0.130 0.000 2.348 58 S HA -0.159 4.311 4.470 -0.000 0.000 0.221 58 S C 1.922 176.449 174.600 -0.123 0.000 1.033 58 S CA 1.358 59.501 58.200 -0.096 0.000 1.010 58 S CB -0.423 62.721 63.200 -0.092 0.000 0.891 58 S HN 0.388 nan 8.310 nan 0.000 0.442 59 L N 0.914 121.989 121.223 -0.246 0.000 2.021 59 L HA -0.070 4.270 4.340 -0.000 0.000 0.215 59 L C 1.901 178.698 176.870 -0.121 0.000 1.074 59 L CA 2.115 56.806 54.840 -0.248 0.000 0.760 59 L CB -1.147 40.662 42.059 -0.417 0.000 0.889 59 L HN 0.363 nan 8.230 nan 0.000 0.433 60 F N -0.056 119.894 119.950 0.001 0.000 2.206 60 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 60 F C 2.569 178.371 175.800 0.002 0.000 1.090 60 F CA 0.696 58.698 58.000 0.003 0.000 1.323 60 F CB -1.733 37.273 39.000 0.009 0.000 1.028 60 F HN 0.199 nan 8.300 nan 0.000 0.492 61 A N 0.097 123.009 122.820 0.154 0.000 1.908 61 A HA -0.210 4.109 4.320 -0.000 0.000 0.218 61 A C 2.163 179.784 177.584 0.060 0.000 1.181 61 A CA 1.884 53.973 52.037 0.087 0.000 0.627 61 A CB -0.762 18.266 19.000 0.048 0.000 0.818 61 A HN 0.439 nan 8.150 nan 0.000 0.445 62 E N -0.911 119.314 120.200 0.042 0.000 2.216 62 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 62 E C 0.436 177.060 176.600 0.039 0.000 0.988 62 E CA 0.674 57.089 56.400 0.024 0.000 0.834 62 E CB 0.050 29.751 29.700 0.001 0.000 0.772 62 E HN 0.673 nan 8.360 nan 0.000 0.479 63 Q N 0.107 119.950 119.800 0.073 0.000 2.928 63 Q HA 0.117 4.457 4.340 -0.000 0.000 0.353 63 Q C -2.102 173.958 176.000 0.099 0.000 0.870 63 Q CA -1.296 54.553 55.803 0.077 0.000 0.963 63 Q CB 1.320 30.103 28.738 0.076 0.000 1.419 63 Q HN 0.080 nan 8.270 nan 0.000 0.396 64 P HA -0.240 nan 4.420 nan 0.000 0.225 64 P C 1.182 178.497 177.300 0.026 0.000 1.148 64 P CA 1.095 64.228 63.100 0.056 0.000 0.779 64 P CB 0.305 32.024 31.700 0.032 0.000 0.780 65 Q N 0.279 120.094 119.800 0.024 0.000 2.291 65 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 65 Q C 2.077 178.081 176.000 0.007 0.000 0.976 65 Q CA 1.191 56.997 55.803 0.005 0.000 0.875 65 Q CB -1.466 27.276 28.738 0.006 0.000 0.927 65 Q HN 0.313 nan 8.270 nan 0.000 0.450 66 L N 0.732 121.977 121.223 0.036 0.000 2.131 66 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 66 L C 2.365 179.215 176.870 -0.033 0.000 1.092 66 L CA 1.373 56.236 54.840 0.037 0.000 0.759 66 L CB -0.274 41.871 42.059 0.143 0.000 0.903 66 L HN 0.330 nan 8.230 nan 0.000 0.435 67 I N -4.396 116.129 120.570 -0.074 0.000 4.227 67 I HA 0.361 4.531 4.170 -0.000 0.000 0.334 67 I C 1.125 177.218 176.117 -0.041 0.000 1.341 67 I CA -0.530 60.705 61.300 -0.108 0.000 1.123 67 I CB -0.056 37.783 38.000 -0.269 0.000 1.097 67 I HN -0.092 nan 8.210 nan 0.000 0.399 68 A N 3.112 125.892 122.820 -0.067 0.000 2.587 68 A HA 0.242 4.562 4.320 -0.000 0.000 0.233 68 A C -2.222 175.193 177.584 -0.282 0.000 1.049 68 A CA -0.465 51.493 52.037 -0.132 0.000 0.754 68 A CB -0.917 18.022 19.000 -0.102 0.000 0.977 68 A HN 0.173 nan 8.150 nan 0.000 0.509 69 P HA 0.246 nan 4.420 nan 0.000 0.265 69 P C 1.154 178.132 177.300 -0.537 0.000 1.187 69 P CA 1.768 64.120 63.100 -1.245 0.000 0.766 69 P CB 0.608 31.713 31.700 -0.992 0.000 0.820 70 G N 1.424 110.013 108.800 -0.351 0.000 2.284 70 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.230 70 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.230 70 G C 0.630 175.538 174.900 0.014 0.000 1.021 70 G CA -0.151 44.904 45.100 -0.074 0.000 0.619 70 G HN 0.892 nan 8.290 nan 0.000 0.510 71 G N -0.377 108.431 108.800 0.012 0.000 2.539 71 G HA2 0.425 4.385 3.960 -0.000 0.000 0.258 71 G HA3 0.425 4.385 3.960 -0.000 0.000 0.258 71 G C 0.782 175.726 174.900 0.074 0.000 1.202 71 G CA 0.517 45.637 45.100 0.032 0.000 0.851 71 G HN 0.322 nan 8.290 nan 0.000 0.556 72 N N 0.354 119.082 118.700 0.046 0.000 2.348 72 N HA -0.127 4.613 4.740 -0.000 0.000 0.185 72 N C 1.808 177.340 175.510 0.036 0.000 1.019 72 N CA 0.909 53.985 53.050 0.043 0.000 0.880 72 N CB 0.041 38.543 38.487 0.025 0.000 0.965 72 N HN 0.464 nan 8.380 nan 0.000 0.437 73 A N -0.509 122.322 122.820 0.018 0.000 2.465 73 A HA 0.080 4.400 4.320 -0.000 0.000 0.255 73 A C -0.067 177.475 177.584 -0.069 0.000 1.274 73 A CA -0.511 51.501 52.037 -0.042 0.000 0.920 73 A CB -0.153 18.779 19.000 -0.114 0.000 1.033 73 A HN 0.391 nan 8.150 nan 0.000 0.516 74 Y N 2.063 122.299 120.300 -0.105 0.000 2.301 74 Y HA 0.415 4.965 4.550 -0.000 0.000 0.328 74 Y C 0.748 176.609 175.900 -0.066 0.000 1.242 74 Y CA 0.599 58.640 58.100 -0.098 0.000 1.323 74 Y CB 0.457 38.872 38.460 -0.075 0.000 1.266 74 Y HN 0.833 nan 8.280 nan 0.000 0.527 75 T N 1.052 114.918 114.554 -1.146 0.000 0.541 75 T HA -0.191 4.159 4.350 -0.000 0.000 0.774 75 T C 0.436 174.931 174.700 -0.341 0.000 0.992 75 T CA 0.163 61.821 62.100 -0.736 0.000 4.077 75 T CB -1.644 66.921 68.868 -0.505 0.000 2.303 75 T HN 0.827 nan 8.240 nan 0.000 0.398 76 S N 1.016 116.571 115.700 -0.240 0.000 2.368 76 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 76 S C 2.315 176.859 174.600 -0.093 0.000 1.030 76 S CA 1.905 60.023 58.200 -0.136 0.000 0.999 76 S CB -0.809 62.331 63.200 -0.099 0.000 0.844 76 S HN 1.146 nan 8.310 nan 0.000 0.459 77 T N 2.110 116.610 114.554 -0.089 0.000 2.653 77 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 77 T C 1.920 176.597 174.700 -0.038 0.000 1.035 77 T CA 1.492 63.561 62.100 -0.052 0.000 1.154 77 T CB -0.208 68.634 68.868 -0.043 0.000 0.862 77 T HN 0.366 nan 8.240 nan 0.000 0.441 78 R N -0.294 120.171 120.500 -0.059 0.000 2.062 78 R HA 0.025 4.365 4.340 -0.000 0.000 0.229 78 R C 2.520 178.810 176.300 -0.017 0.000 1.128 78 R CA 1.598 57.680 56.100 -0.029 0.000 0.960 78 R CB -0.551 29.728 30.300 -0.034 0.000 0.855 78 R HN 0.396 nan 8.270 nan 0.000 0.432 79 M N 1.462 121.027 119.600 -0.058 0.000 2.082 79 M HA -0.137 4.343 4.480 -0.000 0.000 0.258 79 M C 2.154 178.470 176.300 0.026 0.000 1.069 79 M CA 1.849 57.127 55.300 -0.035 0.000 1.102 79 M CB -0.487 32.058 32.600 -0.092 0.000 1.336 79 M HN 0.141 nan 8.290 nan 0.000 0.404 80 A N -0.073 122.750 122.820 0.006 0.000 1.865 80 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 80 A C 2.458 180.067 177.584 0.042 0.000 1.191 80 A CA 2.676 54.727 52.037 0.023 0.000 0.623 80 A CB -1.681 17.322 19.000 0.006 0.000 0.826 80 A HN 0.716 nan 8.150 nan 0.000 0.444 81 A N -1.034 121.809 122.820 0.039 0.000 1.917 81 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 81 A C 2.475 180.112 177.584 0.087 0.000 1.182 81 A CA 2.073 54.145 52.037 0.059 0.000 0.633 81 A CB -1.535 17.499 19.000 0.056 0.000 0.819 81 A HN 0.957 nan 8.150 nan 0.000 0.448 82 C N -0.453 118.904 119.300 0.095 0.000 2.436 82 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 82 C C 2.631 177.698 174.990 0.129 0.000 1.241 82 C CA 1.161 60.254 59.018 0.126 0.000 1.721 82 C CB -1.634 26.207 27.740 0.169 0.000 2.043 82 C HN 0.589 nan 8.230 nan 0.000 0.472 83 L N 0.646 121.949 121.223 0.133 0.000 2.013 83 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 83 L C 3.058 179.972 176.870 0.073 0.000 1.073 83 L CA 2.155 57.055 54.840 0.101 0.000 0.753 83 L CB -0.950 41.166 42.059 0.095 0.000 0.890 83 L HN 0.420 nan 8.230 nan 0.000 0.432 84 R N 0.295 120.836 120.500 0.069 0.000 2.103 84 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 84 R C 1.804 178.147 176.300 0.072 0.000 1.142 84 R CA 2.255 58.391 56.100 0.060 0.000 0.960 84 R CB -0.244 30.089 30.300 0.055 0.000 0.858 84 R HN 0.372 nan 8.270 nan 0.000 0.439 85 D N -0.219 120.240 120.400 0.097 0.000 2.144 85 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 85 D C 1.954 178.316 176.300 0.104 0.000 0.978 85 D CA 1.010 55.084 54.000 0.122 0.000 0.833 85 D CB -0.050 40.863 40.800 0.188 0.000 0.961 85 D HN 0.205 nan 8.370 nan 0.000 0.470 86 M N 0.208 119.858 119.600 0.084 0.000 2.086 86 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 86 M C 2.209 178.542 176.300 0.056 0.000 1.067 86 M CA 1.194 56.534 55.300 0.066 0.000 1.116 86 M CB -0.846 31.779 32.600 0.041 0.000 1.348 86 M HN 0.108 nan 8.290 nan 0.000 0.407 87 E N 0.791 121.016 120.200 0.041 0.000 2.058 87 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 87 E C 2.016 178.614 176.600 -0.003 0.000 0.997 87 E CA 1.278 57.686 56.400 0.013 0.000 0.801 87 E CB -0.057 29.647 29.700 0.007 0.000 0.746 87 E HN 0.431 nan 8.360 nan 0.000 0.450 88 I N 0.688 121.279 120.570 0.036 0.000 2.127 88 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 88 I C 2.424 178.608 176.117 0.112 0.000 1.075 88 I CA 1.230 62.576 61.300 0.077 0.000 1.334 88 I CB -0.243 37.840 38.000 0.137 0.000 1.040 88 I HN 0.231 nan 8.210 nan 0.000 0.405 89 I N -0.051 120.577 120.570 0.096 0.000 2.208 89 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 89 I C 2.485 178.598 176.117 -0.007 0.000 1.097 89 I CA 1.223 62.569 61.300 0.077 0.000 1.363 89 I CB -0.304 37.742 38.000 0.077 0.000 1.051 89 I HN 0.243 nan 8.210 nan 0.000 0.413 90 L N 0.973 122.189 121.223 -0.013 0.000 2.046 90 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 90 L C 2.629 179.387 176.870 -0.188 0.000 1.077 90 L CA 1.753 56.559 54.840 -0.056 0.000 0.747 90 L CB -0.619 41.461 42.059 0.036 0.000 0.896 90 L HN 0.090 nan 8.230 nan 0.000 0.432 91 R N -1.730 118.613 120.500 -0.262 0.000 2.112 91 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 91 R C 2.314 178.071 176.300 -0.905 0.000 1.137 91 R CA 2.534 58.275 56.100 -0.599 0.000 0.944 91 R CB -0.663 29.254 30.300 -0.639 0.000 0.857 91 R HN 0.437 nan 8.270 nan 0.000 0.435 92 Y N -0.360 119.645 120.300 -0.491 0.000 2.242 92 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 92 Y C 2.312 178.065 175.900 -0.245 0.000 1.137 92 Y CA 1.233 59.139 58.100 -0.323 0.000 1.181 92 Y CB -0.256 38.128 38.460 -0.127 0.000 0.989 92 Y HN -0.082 nan 8.280 nan 0.000 0.527 93 V N -0.166 119.646 119.914 -0.169 0.000 2.287 93 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 93 V C 2.585 178.578 176.094 -0.168 0.000 1.053 93 V CA 2.494 64.635 62.300 -0.264 0.000 1.027 93 V CB -1.290 30.180 31.823 -0.587 0.000 0.646 93 V HN 0.658 nan 8.190 nan 0.000 0.447 94 T N -1.816 112.633 114.554 -0.175 0.000 2.720 94 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 94 T C 1.844 176.595 174.700 0.084 0.000 1.037 94 T CA 1.965 64.035 62.100 -0.050 0.000 1.144 94 T CB -0.603 68.219 68.868 -0.078 0.000 0.864 94 T HN 0.383 nan 8.240 nan 0.000 0.444 95 Y N 2.492 122.741 120.300 -0.084 0.000 2.040 95 Y HA -0.022 4.528 4.550 -0.000 0.000 0.275 95 Y C 3.268 179.166 175.900 -0.003 0.000 1.171 95 Y CA 0.426 58.495 58.100 -0.051 0.000 1.123 95 Y CB -1.674 36.727 38.460 -0.098 0.000 0.963 95 Y HN 0.399 nan 8.280 nan 0.000 0.493 96 A N -0.160 122.672 122.820 0.019 0.000 1.883 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 96 A C 2.570 180.051 177.584 -0.172 0.000 1.186 96 A CA 2.286 54.145 52.037 -0.297 0.000 0.624 96 A CB -1.299 17.147 19.000 -0.923 0.000 0.822 96 A HN 0.258 nan 8.150 nan 0.000 0.444 97 V N -1.173 118.766 119.914 0.041 0.000 2.252 97 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 97 V C 2.314 178.549 176.094 0.235 0.000 1.056 97 V CA 2.419 64.900 62.300 0.301 0.000 1.022 97 V CB -1.014 30.979 31.823 0.282 0.000 0.641 97 V HN 0.664 nan 8.190 nan 0.000 0.445 98 F N 1.305 121.309 119.950 0.090 0.000 2.134 98 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 98 F C 2.221 178.059 175.800 0.063 0.000 1.097 98 F CA 1.568 59.615 58.000 0.079 0.000 1.264 98 F CB -0.385 38.666 39.000 0.085 0.000 1.001 98 F HN 0.063 nan 8.300 nan 0.000 0.479 99 A N 0.012 122.963 122.820 0.219 0.000 2.066 99 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 99 A C 1.840 179.427 177.584 0.004 0.000 1.157 99 A CA 0.906 52.992 52.037 0.081 0.000 0.670 99 A CB -1.473 17.615 19.000 0.146 0.000 0.804 99 A HN 1.087 nan 8.150 nan 0.000 0.453 100 G N -0.811 108.015 108.800 0.043 0.000 2.256 100 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.272 100 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.272 100 G C -0.301 174.655 174.900 0.094 0.000 1.076 100 G CA 0.681 45.824 45.100 0.071 0.000 0.882 100 G HN 0.916 nan 8.290 nan 0.000 0.497 101 D N -2.248 118.200 120.400 0.081 0.000 2.787 101 D HA 0.608 5.247 4.640 -0.000 0.000 0.215 101 D C 0.789 177.060 176.300 -0.048 0.000 1.246 101 D CA 0.390 54.440 54.000 0.082 0.000 0.798 101 D CB 0.284 41.148 40.800 0.106 0.000 1.649 101 D HN 0.601 nan 8.370 nan 0.000 0.507 102 A N 1.823 124.646 122.820 0.004 0.000 2.167 102 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 102 A C 2.016 179.576 177.584 -0.041 0.000 1.151 102 A CA 1.412 53.381 52.037 -0.114 0.000 0.735 102 A CB -0.639 18.413 19.000 0.086 0.000 0.802 102 A HN 0.630 nan 8.150 nan 0.000 0.467 103 S N -0.027 115.699 115.700 0.043 0.000 2.372 103 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 103 S C 1.832 176.430 174.600 -0.004 0.000 1.044 103 S CA 1.618 59.850 58.200 0.053 0.000 1.050 103 S CB -1.255 62.023 63.200 0.130 0.000 0.901 103 S HN 0.662 nan 8.310 nan 0.000 0.447 104 V N 1.484 121.401 119.914 0.004 0.000 2.343 104 V HA -0.082 4.038 4.120 -0.000 0.000 0.247 104 V C 2.364 178.495 176.094 0.062 0.000 1.051 104 V CA 2.036 64.364 62.300 0.048 0.000 1.036 104 V CB -0.581 31.306 31.823 0.106 0.000 0.654 104 V HN 0.567 nan 8.190 nan 0.000 0.451 105 L N 0.355 121.599 121.223 0.035 0.000 2.017 105 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 105 L C 2.519 179.332 176.870 -0.096 0.000 1.073 105 L CA 2.201 57.026 54.840 -0.025 0.000 0.745 105 L CB -0.996 41.023 42.059 -0.068 0.000 0.894 105 L HN 0.331 nan 8.230 nan 0.000 0.432 106 E N 0.332 120.498 120.200 -0.058 0.000 2.033 106 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 106 E C 1.948 178.499 176.600 -0.081 0.000 1.011 106 E CA 1.838 58.208 56.400 -0.050 0.000 0.815 106 E CB -0.578 29.117 29.700 -0.007 0.000 0.755 106 E HN 0.606 nan 8.360 nan 0.000 0.451 107 D N -0.075 120.279 120.400 -0.077 0.000 2.144 107 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 107 D C 1.801 178.025 176.300 -0.127 0.000 0.978 107 D CA 0.958 54.906 54.000 -0.087 0.000 0.833 107 D CB -0.131 40.620 40.800 -0.080 0.000 0.961 107 D HN 0.137 nan 8.370 nan 0.000 0.470 108 R N -1.085 119.303 120.500 -0.187 0.000 2.365 108 R HA 0.239 4.579 4.340 -0.000 0.000 0.223 108 R C 1.429 177.437 176.300 -0.486 0.000 0.899 108 R CA -0.035 55.911 56.100 -0.255 0.000 1.059 108 R CB 0.620 30.833 30.300 -0.145 0.000 1.086 108 R HN 0.178 nan 8.270 nan 0.000 0.522 109 C N -0.728 118.265 119.300 -0.512 0.000 2.646 109 C HA 0.290 4.750 4.460 -0.000 0.000 0.428 109 C C 1.990 176.814 174.990 -0.276 0.000 1.492 109 C CA -0.179 58.511 59.018 -0.547 0.000 2.538 109 C CB -0.363 26.899 27.740 -0.796 0.000 2.609 109 C HN 0.326 nan 8.230 nan 0.000 0.594 110 L N 1.759 122.866 121.223 -0.195 0.000 2.131 110 L HA 0.078 4.418 4.340 -0.000 0.000 0.206 110 L C 1.160 177.973 176.870 -0.095 0.000 1.087 110 L CA 0.843 55.617 54.840 -0.110 0.000 0.767 110 L CB -0.854 41.168 42.059 -0.061 0.000 0.917 110 L HN 0.544 nan 8.230 nan 0.000 0.441 111 N N 0.845 119.487 118.700 -0.096 0.000 2.440 111 N HA -0.019 4.721 4.740 -0.000 0.000 0.265 111 N C 0.938 176.397 175.510 -0.086 0.000 1.239 111 N CA 1.086 54.093 53.050 -0.073 0.000 0.909 111 N CB 0.886 39.335 38.487 -0.063 0.000 1.066 111 N HN 0.378 nan 8.380 nan 0.000 0.474 112 G N 3.026 111.783 108.800 -0.072 0.000 2.217 112 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.246 112 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.246 112 G C 0.725 175.555 174.900 -0.117 0.000 0.990 112 G CA 0.323 45.374 45.100 -0.081 0.000 0.627 112 G HN 0.558 nan 8.290 nan 0.000 0.522 113 L N 1.134 122.272 121.223 -0.143 0.000 2.027 113 L HA 0.279 4.619 4.340 -0.000 0.000 0.206 113 L C 2.743 179.483 176.870 -0.217 0.000 1.074 113 L CA 2.840 57.530 54.840 -0.249 0.000 0.745 113 L CB -0.654 41.270 42.059 -0.226 0.000 0.898 113 L HN 0.412 nan 8.230 nan 0.000 0.433 114 R N -0.539 119.930 120.500 -0.052 0.000 2.119 114 R HA -0.262 4.078 4.340 -0.000 0.000 0.246 114 R C 2.004 178.321 176.300 0.028 0.000 1.146 114 R CA 2.164 58.288 56.100 0.041 0.000 0.962 114 R CB -0.122 30.204 30.300 0.043 0.000 0.863 114 R HN 0.393 nan 8.270 nan 0.000 0.442 115 E N -0.657 119.531 120.200 -0.021 0.000 2.106 115 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 115 E C 1.964 178.547 176.600 -0.028 0.000 0.984 115 E CA 1.903 58.294 56.400 -0.015 0.000 0.806 115 E CB -0.230 29.455 29.700 -0.025 0.000 0.750 115 E HN 0.390 nan 8.360 nan 0.000 0.458 116 T N 0.248 114.741 114.554 -0.101 0.000 2.708 116 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 116 T C 1.363 176.041 174.700 -0.037 0.000 1.037 116 T CA 1.287 63.310 62.100 -0.127 0.000 1.146 116 T CB -0.448 68.264 68.868 -0.261 0.000 0.865 116 T HN 0.130 nan 8.240 nan 0.000 0.435 117 Y N 0.917 121.222 120.300 0.008 0.000 2.200 117 Y HA 0.056 4.606 4.550 -0.000 0.000 0.290 117 Y C 2.339 178.247 175.900 0.014 0.000 1.137 117 Y CA -0.430 57.679 58.100 0.014 0.000 1.163 117 Y CB -0.926 37.544 38.460 0.017 0.000 0.988 117 Y HN 0.063 nan 8.280 nan 0.000 0.518 118 L N -0.107 121.216 121.223 0.167 0.000 1.990 118 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 118 L C 2.482 179.396 176.870 0.073 0.000 1.072 118 L CA 2.230 57.128 54.840 0.097 0.000 0.755 118 L CB -1.649 40.448 42.059 0.064 0.000 0.889 118 L HN 0.238 nan 8.230 nan 0.000 0.432 119 A N -0.889 121.966 122.820 0.058 0.000 1.908 119 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 119 A C 2.330 179.945 177.584 0.052 0.000 1.181 119 A CA 1.777 53.839 52.037 0.041 0.000 0.627 119 A CB -0.637 18.376 19.000 0.022 0.000 0.818 119 A HN 0.473 nan 8.150 nan 0.000 0.445 120 L N -1.976 119.295 121.223 0.079 0.000 2.240 120 L HA 0.133 4.473 4.340 -0.000 0.000 0.211 120 L C 1.809 178.725 176.870 0.077 0.000 1.106 120 L CA 0.765 55.657 54.840 0.085 0.000 0.793 120 L CB -0.199 41.938 42.059 0.131 0.000 0.927 120 L HN 0.629 nan 8.230 nan 0.000 0.446 121 G N -0.285 108.564 108.800 0.081 0.000 2.134 121 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.209 121 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.209 121 G C 0.241 175.169 174.900 0.047 0.000 0.993 121 G CA 0.065 45.199 45.100 0.057 0.000 0.669 121 G HN 0.219 nan 8.290 nan 0.000 0.519 122 T N 3.313 117.906 114.554 0.066 0.000 2.794 122 T HA 0.496 4.846 4.350 -0.000 0.000 0.296 122 T C -2.008 172.634 174.700 -0.098 0.000 0.949 122 T CA -0.474 61.608 62.100 -0.032 0.000 1.101 122 T CB 1.777 70.589 68.868 -0.094 0.000 0.905 122 T HN 0.187 nan 8.240 nan 0.000 0.516 123 P HA 0.204 nan 4.420 nan 0.000 0.277 123 P C 1.150 178.363 177.300 -0.145 0.000 1.354 123 P CA -0.248 62.803 63.100 -0.081 0.000 0.891 123 P CB 0.638 32.313 31.700 -0.042 0.000 1.058 124 G N 3.910 112.648 108.800 -0.103 0.000 2.476 124 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.218 124 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.218 124 G C 1.605 176.476 174.900 -0.047 0.000 1.164 124 G CA 1.196 46.249 45.100 -0.079 0.000 0.768 124 G HN 0.521 nan 8.290 nan 0.000 0.560 125 S N 0.682 116.370 115.700 -0.020 0.000 2.387 125 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 125 S C 2.432 177.020 174.600 -0.020 0.000 1.035 125 S CA 1.964 60.159 58.200 -0.008 0.000 1.014 125 S CB -0.587 62.612 63.200 -0.002 0.000 0.836 125 S HN 0.285 nan 8.310 nan 0.000 0.466 126 S N 1.623 117.301 115.700 -0.038 0.000 2.356 126 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 126 S C 2.060 176.628 174.600 -0.052 0.000 1.032 126 S CA 1.243 59.422 58.200 -0.036 0.000 1.005 126 S CB -0.740 62.444 63.200 -0.026 0.000 0.867 126 S HN 0.463 nan 8.310 nan 0.000 0.449 127 V N 2.448 122.306 119.914 -0.094 0.000 2.282 127 V HA -0.282 3.837 4.120 -0.000 0.000 0.249 127 V C 2.661 178.748 176.094 -0.012 0.000 1.057 127 V CA 1.845 64.097 62.300 -0.081 0.000 1.032 127 V CB -1.401 30.330 31.823 -0.153 0.000 0.645 127 V HN 0.560 nan 8.190 nan 0.000 0.447 128 A N -0.489 122.333 122.820 0.002 0.000 2.019 128 A HA -0.131 4.188 4.320 -0.000 0.000 0.219 128 A C 2.372 179.968 177.584 0.019 0.000 1.164 128 A CA 1.987 54.043 52.037 0.032 0.000 0.644 128 A CB -0.571 18.449 19.000 0.033 0.000 0.805 128 A HN 0.372 nan 8.150 nan 0.000 0.449 129 V N -0.356 119.554 119.914 -0.006 0.000 2.379 129 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 129 V C 2.829 178.903 176.094 -0.033 0.000 1.044 129 V CA 1.754 64.043 62.300 -0.019 0.000 1.036 129 V CB -1.369 30.438 31.823 -0.027 0.000 0.664 129 V HN 0.585 nan 8.190 nan 0.000 0.453 130 G N 0.161 108.935 108.800 -0.044 0.000 2.446 130 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 130 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 130 G C 1.691 176.588 174.900 -0.006 0.000 1.168 130 G CA 1.403 46.468 45.100 -0.057 0.000 0.771 130 G HN 0.356 nan 8.290 nan 0.000 0.551 131 V N 1.784 121.726 119.914 0.046 0.000 2.252 131 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 131 V C 3.210 179.359 176.094 0.091 0.000 1.056 131 V CA 2.178 64.556 62.300 0.131 0.000 1.022 131 V CB -1.326 30.597 31.823 0.167 0.000 0.641 131 V HN 0.463 nan 8.190 nan 0.000 0.445 132 G N -0.293 108.528 108.800 0.035 0.000 2.505 132 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.220 132 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.220 132 G C 1.661 176.505 174.900 -0.094 0.000 1.145 132 G CA 1.296 46.380 45.100 -0.027 0.000 0.761 132 G HN 0.519 nan 8.290 nan 0.000 0.571 133 K N -0.527 119.826 120.400 -0.079 0.000 2.031 133 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 133 K C 2.720 179.241 176.600 -0.131 0.000 1.049 133 K CA 0.994 57.222 56.287 -0.099 0.000 0.939 133 K CB -0.246 32.201 32.500 -0.087 0.000 0.717 133 K HN 0.268 nan 8.250 nan 0.000 0.438 134 M N 1.256 120.794 119.600 -0.104 0.000 2.108 134 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 134 M C 2.377 178.436 176.300 -0.402 0.000 1.066 134 M CA 1.532 56.767 55.300 -0.109 0.000 1.107 134 M CB -0.275 32.375 32.600 0.083 0.000 1.356 134 M HN 0.084 nan 8.290 nan 0.000 0.406 135 K N 0.651 120.635 120.400 -0.694 0.000 2.074 135 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 135 K C 1.680 177.915 176.600 -0.609 0.000 1.048 135 K CA 1.716 57.251 56.287 -1.254 0.000 0.926 135 K CB -0.115 31.913 32.500 -0.787 0.000 0.713 135 K HN 0.422 nan 8.250 nan 0.000 0.444 136 E N -0.426 119.571 120.200 -0.337 0.000 2.047 136 E HA -0.160 4.189 4.350 -0.000 0.000 0.191 136 E C 1.935 178.431 176.600 -0.174 0.000 0.987 136 E CA 1.049 57.327 56.400 -0.204 0.000 0.799 136 E CB -0.083 29.535 29.700 -0.136 0.000 0.752 136 E HN 0.436 nan 8.360 nan 0.000 0.449 137 A N 1.262 123.983 122.820 -0.164 0.000 1.898 137 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 137 A C 2.341 179.870 177.584 -0.092 0.000 1.181 137 A CA 1.622 53.596 52.037 -0.104 0.000 0.620 137 A CB -0.598 18.355 19.000 -0.078 0.000 0.819 137 A HN 0.322 nan 8.150 nan 0.000 0.442 138 A N 0.067 122.806 122.820 -0.136 0.000 1.865 138 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 138 A C 2.194 179.751 177.584 -0.045 0.000 1.191 138 A CA 1.696 53.696 52.037 -0.062 0.000 0.623 138 A CB -0.768 18.201 19.000 -0.051 0.000 0.826 138 A HN 0.482 nan 8.150 nan 0.000 0.444 139 L N -0.837 120.324 121.223 -0.104 0.000 2.017 139 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 139 L C 3.148 179.997 176.870 -0.035 0.000 1.073 139 L CA 1.170 55.977 54.840 -0.054 0.000 0.745 139 L CB -0.724 41.288 42.059 -0.078 0.000 0.894 139 L HN 0.454 nan 8.230 nan 0.000 0.432 140 A N 0.366 123.156 122.820 -0.049 0.000 1.903 140 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 140 A C 2.227 179.801 177.584 -0.017 0.000 1.191 140 A CA 2.070 54.087 52.037 -0.033 0.000 0.638 140 A CB -0.843 18.133 19.000 -0.039 0.000 0.823 140 A HN 0.365 nan 8.150 nan 0.000 0.451 141 I N -0.746 119.817 120.570 -0.013 0.000 2.226 141 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 141 I C 2.383 178.508 176.117 0.014 0.000 1.100 141 I CA 1.141 62.443 61.300 0.003 0.000 1.374 141 I CB -0.174 37.832 38.000 0.010 0.000 1.057 141 I HN 0.180 nan 8.210 nan 0.000 0.413 142 V N 0.915 120.841 119.914 0.020 0.000 2.295 142 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 142 V C 1.801 177.906 176.094 0.019 0.000 1.049 142 V CA 1.871 64.189 62.300 0.030 0.000 1.024 142 V CB -0.696 31.153 31.823 0.043 0.000 0.648 142 V HN 0.476 nan 8.190 nan 0.000 0.447 143 N N -0.118 118.587 118.700 0.008 0.000 2.461 143 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 143 N C 0.535 176.046 175.510 0.002 0.000 1.134 143 N CA 0.196 53.248 53.050 0.003 0.000 0.878 143 N CB -0.286 38.198 38.487 -0.004 0.000 0.972 143 N HN 0.460 nan 8.380 nan 0.000 0.456 144 D N 1.661 122.063 120.400 0.003 0.000 2.412 144 D HA 0.035 4.675 4.640 -0.000 0.000 0.257 144 D C -1.424 174.879 176.300 0.005 0.000 1.217 144 D CA -1.512 52.490 54.000 0.002 0.000 0.897 144 D CB 1.373 42.175 40.800 0.003 0.000 1.132 144 D HN 0.069 nan 8.370 nan 0.000 0.493 145 P HA 0.049 nan 4.420 nan 0.000 0.221 145 P C -0.193 177.110 177.300 0.005 0.000 1.150 145 P CA 0.264 63.367 63.100 0.004 0.000 0.800 145 P CB 0.075 31.776 31.700 0.002 0.000 0.787 146 A N 0.326 123.149 122.820 0.005 0.000 2.540 146 A HA 0.410 4.730 4.320 -0.000 0.000 0.239 146 A C 1.506 179.095 177.584 0.008 0.000 1.061 146 A CA 0.649 52.689 52.037 0.005 0.000 0.758 146 A CB -1.242 17.760 19.000 0.004 0.000 0.991 146 A HN 0.388 nan 8.150 nan 0.000 0.502 147 G N 0.740 109.545 108.800 0.008 0.000 2.147 147 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.244 147 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.244 147 G C -0.049 174.858 174.900 0.011 0.000 1.005 147 G CA 0.578 45.683 45.100 0.009 0.000 0.713 147 G HN 1.281 nan 8.290 nan 0.000 0.515 148 I N -0.551 120.025 120.570 0.011 0.000 3.006 148 I HA 0.442 4.612 4.170 -0.000 0.000 0.306 148 I C 0.130 176.254 176.117 0.011 0.000 1.250 148 I CA -0.843 60.464 61.300 0.013 0.000 0.996 148 I CB 1.853 39.862 38.000 0.015 0.000 1.261 148 I HN -0.004 nan 8.210 nan 0.000 0.442 149 T N 5.969 120.530 114.554 0.012 0.000 2.817 149 T HA 0.219 4.569 4.350 -0.000 0.000 0.295 149 T C -2.368 172.337 174.700 0.009 0.000 0.958 149 T CA -0.403 61.703 62.100 0.010 0.000 1.157 149 T CB 0.010 68.884 68.868 0.011 0.000 0.898 149 T HN 0.258 nan 8.240 nan 0.000 0.536 150 P HA 0.521 nan 4.420 nan 0.000 0.271 150 P C 0.184 177.487 177.300 0.006 0.000 1.216 150 P CA -0.063 63.040 63.100 0.006 0.000 0.771 150 P CB 0.802 32.505 31.700 0.004 0.000 0.864 151 G N 0.827 109.630 108.800 0.005 0.000 2.488 151 G HA2 0.391 4.351 3.960 -0.000 0.000 0.301 151 G HA3 0.391 4.351 3.960 -0.000 0.000 0.301 151 G C -2.011 172.891 174.900 0.003 0.000 1.339 151 G CA -0.549 44.553 45.100 0.004 0.000 0.803 151 G HN 0.461 nan 8.290 nan 0.000 0.482 152 D N -1.012 119.389 120.400 0.002 0.000 2.329 152 D HA 0.484 5.124 4.640 -0.000 0.000 0.232 152 D C 0.459 176.760 176.300 0.001 0.000 1.088 152 D CA -0.367 53.633 54.000 0.000 0.000 0.835 152 D CB 0.984 41.783 40.800 -0.002 0.000 1.078 152 D HN 0.326 nan 8.370 nan 0.000 0.495 153 C N 2.987 122.289 119.300 0.002 0.000 2.668 153 C HA 0.119 4.579 4.460 -0.000 0.000 0.301 153 C C 2.173 177.163 174.990 -0.000 0.000 1.351 153 C CA 0.226 59.246 59.018 0.004 0.000 1.757 153 C CB -1.645 26.101 27.740 0.010 0.000 2.179 153 C HN 0.771 nan 8.230 nan 0.000 0.586 154 S N 1.404 117.102 115.700 -0.004 0.000 2.383 154 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 154 S C 2.006 176.598 174.600 -0.014 0.000 1.026 154 S CA 1.328 59.523 58.200 -0.009 0.000 0.981 154 S CB -0.297 62.898 63.200 -0.010 0.000 0.818 154 S HN 0.605 nan 8.310 nan 0.000 0.472 155 A N 1.659 124.470 122.820 -0.015 0.000 1.930 155 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 155 A C 2.206 179.772 177.584 -0.030 0.000 1.175 155 A CA 1.372 53.395 52.037 -0.023 0.000 0.627 155 A CB -0.828 18.160 19.000 -0.021 0.000 0.815 155 A HN 0.470 nan 8.150 nan 0.000 0.443 156 L N -0.117 121.096 121.223 -0.017 0.000 2.017 156 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 156 L C 2.797 179.661 176.870 -0.009 0.000 1.073 156 L CA 2.121 56.956 54.840 -0.009 0.000 0.745 156 L CB -1.049 41.017 42.059 0.011 0.000 0.894 156 L HN 0.368 nan 8.230 nan 0.000 0.432 157 A N -1.905 120.913 122.820 -0.002 0.000 1.948 157 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 157 A C 2.566 180.140 177.584 -0.016 0.000 1.177 157 A CA 2.132 54.170 52.037 0.002 0.000 0.636 157 A CB -1.020 17.979 19.000 -0.002 0.000 0.815 157 A HN 0.526 nan 8.150 nan 0.000 0.449 158 S N -1.028 114.652 115.700 -0.035 0.000 2.371 158 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 158 S C 2.040 176.579 174.600 -0.103 0.000 1.029 158 S CA 1.466 59.635 58.200 -0.052 0.000 0.978 158 S CB -0.323 62.850 63.200 -0.045 0.000 0.833 158 S HN 0.678 nan 8.310 nan 0.000 0.466 159 E N 0.276 120.390 120.200 -0.142 0.000 2.051 159 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 159 E C 2.011 178.333 176.600 -0.463 0.000 0.991 159 E CA 1.496 57.711 56.400 -0.308 0.000 0.799 159 E CB -0.251 29.309 29.700 -0.234 0.000 0.748 159 E HN 0.622 nan 8.360 nan 0.000 0.449 160 I N 1.026 121.492 120.570 -0.173 0.000 2.208 160 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 160 I C 2.606 178.819 176.117 0.160 0.000 1.097 160 I CA 1.102 62.422 61.300 0.033 0.000 1.363 160 I CB -0.351 37.762 38.000 0.187 0.000 1.051 160 I HN 0.169 nan 8.210 nan 0.000 0.413 161 A N 0.472 123.344 122.820 0.087 0.000 1.883 161 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 161 A C 2.657 180.303 177.584 0.104 0.000 1.186 161 A CA 2.450 54.563 52.037 0.125 0.000 0.624 161 A CB -1.306 17.710 19.000 0.027 0.000 0.822 161 A HN 0.490 nan 8.150 nan 0.000 0.444 162 S N -0.854 114.814 115.700 -0.054 0.000 2.378 162 S HA -0.274 4.196 4.470 -0.000 0.000 0.229 162 S C 1.918 176.538 174.600 0.033 0.000 1.052 162 S CA 2.090 60.241 58.200 -0.082 0.000 1.084 162 S CB -0.795 nan 63.200 nan 0.000 0.950 162 S HN 0.562 nan 8.310 nan 0.000 0.440 163 Y N 0.095 120.438 120.300 0.073 0.000 2.145 163 Y HA 0.017 4.567 4.550 -0.000 0.000 0.286 163 Y C 2.213 178.097 175.900 -0.027 0.000 1.145 163 Y CA 0.274 58.370 58.100 -0.007 0.000 1.148 163 Y CB -1.281 37.130 38.460 -0.081 0.000 0.981 163 Y HN 0.357 nan 8.280 nan 0.000 0.507 164 F N 0.664 120.719 119.950 0.175 0.000 2.095 164 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 164 F C 2.164 178.011 175.800 0.079 0.000 1.104 164 F CA 1.785 59.848 58.000 0.105 0.000 1.232 164 F CB -0.552 38.486 39.000 0.064 0.000 0.987 164 F HN 0.028 nan 8.300 nan 0.000 0.475 165 D N -0.223 120.327 120.400 0.251 0.000 2.123 165 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 165 D C 2.347 178.719 176.300 0.120 0.000 0.992 165 D CA 1.103 55.193 54.000 0.150 0.000 0.833 165 D CB -0.376 40.485 40.800 0.101 0.000 0.954 165 D HN 0.213 nan 8.370 nan 0.000 0.455 166 R N 0.575 121.151 120.500 0.125 0.000 2.083 166 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 166 R C 2.326 178.676 176.300 0.084 0.000 1.137 166 R CA 1.463 57.624 56.100 0.101 0.000 0.951 166 R CB -0.290 30.081 30.300 0.119 0.000 0.851 166 R HN 0.117 nan 8.270 nan 0.000 0.434 167 A N 0.835 123.709 122.820 0.089 0.000 1.877 167 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 167 A C 2.714 180.354 177.584 0.093 0.000 1.186 167 A CA 1.848 53.928 52.037 0.073 0.000 0.620 167 A CB -1.401 17.635 19.000 0.059 0.000 0.822 167 A HN 0.713 nan 8.150 nan 0.000 0.443 168 C N -0.454 118.913 119.300 0.113 0.000 2.413 168 C HA 0.208 4.667 4.460 -0.000 0.000 0.276 168 C C 3.070 178.106 174.990 0.077 0.000 1.236 168 C CA 2.466 61.543 59.018 0.098 0.000 1.735 168 C CB -1.368 26.432 27.740 0.100 0.000 2.031 168 C HN 0.705 nan 8.230 nan 0.000 0.474 169 A N 0.438 123.301 122.820 0.071 0.000 1.917 169 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 169 A C 2.559 180.176 177.584 0.056 0.000 1.182 169 A CA 2.626 54.698 52.037 0.058 0.000 0.633 169 A CB -1.025 18.007 19.000 0.054 0.000 0.819 169 A HN 1.479 nan 8.150 nan 0.000 0.448 170 A N -0.622 122.233 122.820 0.059 0.000 2.216 170 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 170 A C 1.822 179.448 177.584 0.070 0.000 1.160 170 A CA 1.755 53.822 52.037 0.050 0.000 0.725 170 A CB -0.611 18.410 19.000 0.035 0.000 0.784 170 A HN 1.243 nan 8.150 nan 0.000 0.472 171 V N -5.261 114.712 119.914 0.097 0.000 3.562 171 V HA 0.238 4.358 4.120 -0.000 0.000 0.270 171 V C 0.952 177.109 176.094 0.104 0.000 1.418 171 V CA 0.338 62.726 62.300 0.148 0.000 1.033 171 V CB -0.490 31.468 31.823 0.225 0.000 0.820 171 V HN 0.156 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.743 115.700 0.071 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.230 58.200 0.049 0.000 1.107 172 S CB 0.000 63.225 63.200 0.041 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517