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_N DATA FIRST_RESID 1 DATA SEQUENCE MFDAFTKVVS QADTRGEMLS TAQIDALSQM VAESNKRLDV VNRITSNAST DATA SEQUENCE IVSNAARSLF AEQPQLIAPG GNAYTSTRMA ACLRDMEIIL RYVTYAVFAG DATA SEQUENCE DASVLEDRCL NGLRETYLAL GTPGSSVAVG VGKMKEAALA IVNDPAGITP DATA SEQUENCE GDCSALASEI ASYFDRACAA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.014 176.300 -0.477 0.000 1.140 1 M CA 0.000 55.072 55.300 -0.379 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.146 0.000 1.302 2 F N 1.058 121.024 119.950 0.026 0.000 2.492 2 F HA 0.676 5.203 4.527 -0.000 0.000 0.327 2 F C -0.046 175.780 175.800 0.043 0.000 1.079 2 F CA -0.261 57.761 58.000 0.037 0.000 0.967 2 F CB 1.396 40.416 39.000 0.033 0.000 1.169 2 F HN 0.752 nan 8.300 nan 0.000 0.472 3 D N 0.636 121.200 120.400 0.274 0.000 2.387 3 D HA 0.495 5.135 4.640 -0.000 0.000 0.255 3 D C 0.955 177.324 176.300 0.115 0.000 1.081 3 D CA -0.533 53.573 54.000 0.176 0.000 0.994 3 D CB 0.834 41.742 40.800 0.180 0.000 1.127 3 D HN 0.550 nan 8.370 nan 0.000 0.513 4 A N 0.051 122.848 122.820 -0.038 0.000 1.927 4 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 4 A C 1.982 179.470 177.584 -0.159 0.000 1.185 4 A CA 1.410 53.354 52.037 -0.156 0.000 0.639 4 A CB -1.236 17.573 19.000 -0.318 0.000 0.820 4 A HN 0.603 nan 8.150 nan 0.000 0.451 5 F N 0.494 120.457 119.950 0.021 0.000 2.051 5 F HA -0.180 4.347 4.527 -0.000 0.000 0.296 5 F C 3.069 178.877 175.800 0.014 0.000 1.122 5 F CA 1.854 59.861 58.000 0.011 0.000 1.201 5 F CB -0.842 38.168 39.000 0.016 0.000 0.978 5 F HN 0.363 nan 8.300 nan 0.000 0.472 6 T N -1.651 113.078 114.554 0.292 0.000 2.915 6 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 6 T C 1.783 176.514 174.700 0.051 0.000 1.071 6 T CA 1.205 63.438 62.100 0.222 0.000 1.132 6 T CB -0.286 68.770 68.868 0.314 0.000 0.878 6 T HN 0.002 nan 8.240 nan 0.000 0.479 7 K N 1.563 121.933 120.400 -0.050 0.000 2.032 7 K HA -0.023 4.297 4.320 -0.000 0.000 0.209 7 K C 2.066 178.485 176.600 -0.302 0.000 1.048 7 K CA 1.650 57.685 56.287 -0.420 0.000 0.927 7 K CB -1.089 31.276 32.500 -0.225 0.000 0.712 7 K HN 0.335 nan 8.250 nan 0.000 0.441 8 V N 0.015 119.857 119.914 -0.121 0.000 2.307 8 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 8 V C 2.357 178.418 176.094 -0.055 0.000 1.045 8 V CA 1.651 63.907 62.300 -0.074 0.000 1.024 8 V CB -0.376 31.437 31.823 -0.017 0.000 0.651 8 V HN 0.155 nan 8.190 nan 0.000 0.449 9 V N 0.951 120.859 119.914 -0.009 0.000 2.324 9 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 9 V C 2.789 178.869 176.094 -0.023 0.000 1.060 9 V CA 2.548 64.852 62.300 0.007 0.000 1.042 9 V CB -0.888 30.965 31.823 0.050 0.000 0.650 9 V HN 0.759 nan 8.190 nan 0.000 0.450 10 S N -0.861 114.794 115.700 -0.075 0.000 2.423 10 S HA -0.266 4.204 4.470 -0.000 0.000 0.231 10 S C 1.917 176.461 174.600 -0.093 0.000 1.014 10 S CA 1.728 59.884 58.200 -0.073 0.000 0.965 10 S CB -0.322 62.790 63.200 -0.145 0.000 0.785 10 S HN 0.694 nan 8.310 nan 0.000 0.495 11 Q N 0.552 120.272 119.800 -0.132 0.000 2.123 11 Q HA 0.171 4.511 4.340 -0.000 0.000 0.199 11 Q C 2.596 178.567 176.000 -0.049 0.000 0.966 11 Q CA 1.298 57.044 55.803 -0.095 0.000 0.845 11 Q CB -0.449 28.226 28.738 -0.105 0.000 0.907 11 Q HN 0.775 nan 8.270 nan 0.000 0.439 12 A N 0.942 123.739 122.820 -0.038 0.000 1.898 12 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 12 A C 1.664 179.243 177.584 -0.009 0.000 1.181 12 A CA 1.849 53.875 52.037 -0.018 0.000 0.620 12 A CB -0.616 18.378 19.000 -0.010 0.000 0.819 12 A HN 0.415 nan 8.150 nan 0.000 0.442 13 D N -0.420 119.976 120.400 -0.006 0.000 2.117 13 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 13 D C 2.086 178.389 176.300 0.004 0.000 0.987 13 D CA 2.304 56.307 54.000 0.004 0.000 0.829 13 D CB -0.162 40.647 40.800 0.016 0.000 0.961 13 D HN 0.478 nan 8.370 nan 0.000 0.460 14 T N -2.570 111.984 114.554 -0.001 0.000 3.051 14 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 14 T C 1.719 176.419 174.700 -0.001 0.000 1.127 14 T CA 0.515 62.617 62.100 0.002 0.000 1.107 14 T CB -0.216 68.653 68.868 0.002 0.000 0.898 14 T HN 0.114 nan 8.240 nan 0.000 0.517 15 R N 0.133 120.630 120.500 -0.004 0.000 2.362 15 R HA 0.344 4.684 4.340 -0.000 0.000 0.227 15 R C 1.805 178.104 176.300 -0.001 0.000 0.905 15 R CA 0.274 56.372 56.100 -0.004 0.000 1.067 15 R CB 0.148 30.444 30.300 -0.007 0.000 1.078 15 R HN 0.507 nan 8.270 nan 0.000 0.516 16 G N 1.871 110.671 108.800 0.001 0.000 2.212 16 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 16 G C -0.080 174.821 174.900 0.001 0.000 1.002 16 G CA 0.676 45.777 45.100 0.002 0.000 0.729 16 G HN 0.397 nan 8.290 nan 0.000 0.517 17 E N -0.414 119.786 120.200 -0.000 0.000 2.250 17 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 17 E C 1.223 177.824 176.600 0.001 0.000 1.018 17 E CA -0.831 55.569 56.400 -0.001 0.000 0.873 17 E CB 0.595 30.293 29.700 -0.002 0.000 1.134 17 E HN 0.370 nan 8.360 nan 0.000 0.403 18 M N 1.582 121.183 119.600 0.001 0.000 2.267 18 M HA 0.300 4.780 4.480 -0.000 0.000 0.303 18 M C -0.094 176.208 176.300 0.003 0.000 1.164 18 M CA -0.566 54.735 55.300 0.003 0.000 1.060 18 M CB 0.310 32.912 32.600 0.003 0.000 1.455 18 M HN 0.255 nan 8.290 nan 0.000 0.483 19 L N 1.648 122.875 121.223 0.007 0.000 2.380 19 L HA 0.155 4.495 4.340 -0.000 0.000 0.273 19 L C 0.842 177.716 176.870 0.007 0.000 1.138 19 L CA -0.422 54.423 54.840 0.008 0.000 0.832 19 L CB 0.742 42.811 42.059 0.017 0.000 1.124 19 L HN 0.886 nan 8.230 nan 0.000 0.454 20 S N 0.195 115.897 115.700 0.004 0.000 2.558 20 S HA -0.029 4.441 4.470 -0.000 0.000 0.288 20 S C 1.354 175.958 174.600 0.006 0.000 1.318 20 S CA -0.107 58.095 58.200 0.003 0.000 1.056 20 S CB 1.047 64.247 63.200 0.000 0.000 0.853 20 S HN 0.820 nan 8.310 nan 0.000 0.505 21 T N 0.945 115.502 114.554 0.006 0.000 2.881 21 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 21 T C 1.993 176.698 174.700 0.007 0.000 1.068 21 T CA 1.063 63.168 62.100 0.008 0.000 1.131 21 T CB -1.019 67.852 68.868 0.006 0.000 0.871 21 T HN 0.985 nan 8.240 nan 0.000 0.479 22 A N 2.110 124.932 122.820 0.004 0.000 1.881 22 A HA -0.291 4.029 4.320 -0.000 0.000 0.219 22 A C 2.469 180.055 177.584 0.003 0.000 1.215 22 A CA 2.283 54.321 52.037 0.002 0.000 0.648 22 A CB -1.199 17.800 19.000 -0.002 0.000 0.832 22 A HN 0.673 nan 8.150 nan 0.000 0.455 23 Q N -0.883 118.920 119.800 0.004 0.000 2.135 23 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 23 Q C 2.091 178.102 176.000 0.018 0.000 0.981 23 Q CA 1.506 57.312 55.803 0.006 0.000 0.856 23 Q CB -0.302 28.439 28.738 0.005 0.000 0.902 23 Q HN 0.781 nan 8.270 nan 0.000 0.425 24 I N 0.632 121.216 120.570 0.023 0.000 2.233 24 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 24 I C 1.510 177.648 176.117 0.035 0.000 1.093 24 I CA 0.876 62.199 61.300 0.038 0.000 1.380 24 I CB -0.272 37.747 38.000 0.032 0.000 1.067 24 I HN 0.146 nan 8.210 nan 0.000 0.413 25 D N 1.373 121.786 120.400 0.021 0.000 2.123 25 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 25 D C 2.236 178.543 176.300 0.011 0.000 0.992 25 D CA 1.583 55.593 54.000 0.016 0.000 0.833 25 D CB -0.211 40.594 40.800 0.009 0.000 0.954 25 D HN 0.329 nan 8.370 nan 0.000 0.455 26 A N 0.594 123.417 122.820 0.004 0.000 1.892 26 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 26 A C 2.406 179.980 177.584 -0.017 0.000 1.188 26 A CA 1.204 53.235 52.037 -0.010 0.000 0.631 26 A CB -0.852 18.139 19.000 -0.016 0.000 0.822 26 A HN 0.245 nan 8.150 nan 0.000 0.447 27 L N -1.025 120.199 121.223 0.002 0.000 2.093 27 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 27 L C 2.848 179.744 176.870 0.043 0.000 1.085 27 L CA 1.245 56.088 54.840 0.004 0.000 0.755 27 L CB -0.422 41.700 42.059 0.105 0.000 0.904 27 L HN 0.329 nan 8.230 nan 0.000 0.435 28 S N -0.843 114.892 115.700 0.058 0.000 2.387 28 S HA -0.238 4.232 4.470 -0.000 0.000 0.230 28 S C 1.981 176.596 174.600 0.026 0.000 1.035 28 S CA 1.224 59.455 58.200 0.052 0.000 1.014 28 S CB -0.145 63.078 63.200 0.038 0.000 0.836 28 S HN 0.377 nan 8.310 nan 0.000 0.466 29 Q N 0.527 120.331 119.800 0.006 0.000 1.990 29 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 29 Q C 2.194 178.183 176.000 -0.017 0.000 0.980 29 Q CA 1.171 56.971 55.803 -0.006 0.000 0.832 29 Q CB -0.527 28.204 28.738 -0.012 0.000 0.897 29 Q HN 0.498 nan 8.270 nan 0.000 0.427 30 M N 0.154 119.729 119.600 -0.040 0.000 2.192 30 M HA -0.190 4.289 4.480 -0.000 0.000 0.259 30 M C 1.933 178.201 176.300 -0.053 0.000 1.071 30 M CA 1.247 56.504 55.300 -0.072 0.000 1.082 30 M CB -0.078 32.433 32.600 -0.149 0.000 1.373 30 M HN 0.045 nan 8.290 nan 0.000 0.408 31 V N 0.317 120.226 119.914 -0.008 0.000 2.379 31 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 31 V C 2.568 178.674 176.094 0.019 0.000 1.044 31 V CA 1.735 64.057 62.300 0.037 0.000 1.036 31 V CB -1.087 30.796 31.823 0.101 0.000 0.664 31 V HN 0.623 nan 8.190 nan 0.000 0.453 32 A N -0.803 122.025 122.820 0.013 0.000 2.070 32 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 32 A C 1.834 179.420 177.584 0.003 0.000 1.159 32 A CA 1.337 53.380 52.037 0.010 0.000 0.656 32 A CB -0.276 18.729 19.000 0.008 0.000 0.800 32 A HN 0.633 nan 8.150 nan 0.000 0.453 33 E N -0.185 120.012 120.200 -0.005 0.000 2.496 33 E HA 0.042 4.392 4.350 -0.000 0.000 0.200 33 E C 1.284 177.878 176.600 -0.010 0.000 1.016 33 E CA 0.460 56.856 56.400 -0.007 0.000 0.962 33 E CB 0.240 29.933 29.700 -0.012 0.000 1.071 33 E HN 0.731 nan 8.360 nan 0.000 0.457 34 S N -0.099 115.595 115.700 -0.011 0.000 2.436 34 S HA -0.082 4.388 4.470 -0.000 0.000 0.228 34 S C 1.534 176.127 174.600 -0.011 0.000 1.014 34 S CA 0.582 58.768 58.200 -0.022 0.000 0.950 34 S CB -0.230 62.957 63.200 -0.023 0.000 0.784 34 S HN 0.243 nan 8.310 nan 0.000 0.504 35 N N 1.962 120.663 118.700 0.002 0.000 2.104 35 N HA -0.112 4.628 4.740 -0.000 0.000 0.190 35 N C 1.796 177.316 175.510 0.016 0.000 1.024 35 N CA 1.535 54.591 53.050 0.011 0.000 0.853 35 N CB -0.185 38.310 38.487 0.014 0.000 1.008 35 N HN 0.506 nan 8.380 nan 0.000 0.424 36 K N 0.892 121.300 120.400 0.012 0.000 2.026 36 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 36 K C 2.144 178.759 176.600 0.026 0.000 1.048 36 K CA 0.893 57.191 56.287 0.018 0.000 0.929 36 K CB -0.182 32.325 32.500 0.013 0.000 0.713 36 K HN 0.176 nan 8.250 nan 0.000 0.439 37 R N 1.493 122.002 120.500 0.016 0.000 2.096 37 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 37 R C 2.283 178.609 176.300 0.043 0.000 1.139 37 R CA 1.374 57.487 56.100 0.022 0.000 0.952 37 R CB -0.340 29.950 30.300 -0.017 0.000 0.854 37 R HN 0.124 nan 8.270 nan 0.000 0.436 38 L N 0.614 121.856 121.223 0.031 0.000 2.046 38 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 38 L C 2.184 179.105 176.870 0.084 0.000 1.077 38 L CA 1.348 56.231 54.840 0.071 0.000 0.747 38 L CB -0.608 41.486 42.059 0.058 0.000 0.896 38 L HN 0.279 nan 8.230 nan 0.000 0.432 39 D N -0.055 120.381 120.400 0.060 0.000 2.133 39 D HA -0.182 4.458 4.640 -0.000 0.000 0.195 39 D C 2.241 178.581 176.300 0.066 0.000 0.997 39 D CA 1.940 55.974 54.000 0.056 0.000 0.840 39 D CB -0.147 40.678 40.800 0.042 0.000 0.947 39 D HN 0.365 nan 8.370 nan 0.000 0.452 40 V N -0.764 119.194 119.914 0.073 0.000 2.358 40 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 40 V C 2.413 178.568 176.094 0.103 0.000 1.047 40 V CA 1.179 63.530 62.300 0.085 0.000 1.035 40 V CB -0.840 31.038 31.823 0.092 0.000 0.658 40 V HN -0.003 nan 8.190 nan 0.000 0.452 41 V N 1.832 121.821 119.914 0.124 0.000 2.255 41 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 41 V C 2.720 178.877 176.094 0.105 0.000 1.051 41 V CA 2.890 65.276 62.300 0.143 0.000 1.018 41 V CB -1.325 30.636 31.823 0.230 0.000 0.641 41 V HN 0.754 nan 8.190 nan 0.000 0.445 42 N N 0.195 118.954 118.700 0.099 0.000 2.061 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 42 N C 1.970 177.512 175.510 0.054 0.000 1.030 42 N CA 1.884 54.976 53.050 0.070 0.000 0.856 42 N CB -0.224 38.302 38.487 0.066 0.000 1.023 42 N HN 0.376 nan 8.380 nan 0.000 0.424 43 R N -0.277 120.257 120.500 0.057 0.000 2.073 43 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 43 R C 2.315 178.644 176.300 0.049 0.000 1.134 43 R CA 1.431 57.560 56.100 0.047 0.000 0.952 43 R CB -0.374 29.954 30.300 0.047 0.000 0.850 43 R HN 0.335 nan 8.270 nan 0.000 0.433 44 I N 0.048 120.657 120.570 0.065 0.000 2.142 44 I HA -0.282 3.888 4.170 -0.000 0.000 0.240 44 I C 2.180 178.326 176.117 0.047 0.000 1.078 44 I CA 1.501 62.844 61.300 0.072 0.000 1.343 44 I CB -0.490 37.576 38.000 0.111 0.000 1.046 44 I HN 0.190 nan 8.210 nan 0.000 0.405 45 T N 0.077 114.653 114.554 0.036 0.000 2.665 45 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 45 T C 1.987 176.694 174.700 0.012 0.000 1.035 45 T CA 1.932 64.039 62.100 0.012 0.000 1.151 45 T CB -0.306 68.568 68.868 0.010 0.000 0.862 45 T HN 0.260 nan 8.240 nan 0.000 0.438 46 S N 1.278 116.990 115.700 0.021 0.000 2.500 46 S HA -0.029 4.441 4.470 -0.000 0.000 0.239 46 S C 1.370 175.978 174.600 0.014 0.000 0.989 46 S CA 0.814 59.024 58.200 0.017 0.000 0.951 46 S CB -0.271 62.941 63.200 0.021 0.000 0.759 46 S HN 0.573 nan 8.310 nan 0.000 0.523 47 N N -0.143 118.567 118.700 0.017 0.000 2.197 47 N HA 0.382 5.122 4.740 -0.000 0.000 0.228 47 N C 1.276 176.794 175.510 0.014 0.000 1.212 47 N CA 0.368 53.426 53.050 0.015 0.000 0.883 47 N CB 0.325 38.821 38.487 0.016 0.000 1.107 47 N HN 0.230 nan 8.380 nan 0.000 0.519 48 A N 0.759 123.586 122.820 0.012 0.000 1.903 48 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 48 A C 2.220 179.809 177.584 0.008 0.000 1.191 48 A CA 2.394 54.437 52.037 0.009 0.000 0.638 48 A CB -0.791 18.205 19.000 -0.008 0.000 0.823 48 A HN 0.411 nan 8.150 nan 0.000 0.451 49 S N -0.879 114.824 115.700 0.005 0.000 2.436 49 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 49 S C 1.861 176.464 174.600 0.006 0.000 1.014 49 S CA 1.573 59.777 58.200 0.006 0.000 0.950 49 S CB -1.055 62.148 63.200 0.006 0.000 0.784 49 S HN 0.824 nan 8.310 nan 0.000 0.504 50 T N 0.655 115.212 114.554 0.005 0.000 2.942 50 T HA 0.198 4.548 4.350 -0.000 0.000 0.265 50 T C 1.775 176.473 174.700 -0.004 0.000 1.062 50 T CA 0.521 62.621 62.100 0.001 0.000 1.139 50 T CB -0.760 68.108 68.868 0.000 0.000 0.883 50 T HN 0.348 nan 8.240 nan 0.000 0.468 51 I N 1.164 121.734 120.570 0.000 0.000 2.118 51 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 51 I C 2.725 178.837 176.117 -0.008 0.000 1.070 51 I CA 1.213 62.511 61.300 -0.003 0.000 1.327 51 I CB -0.480 37.531 38.000 0.018 0.000 1.034 51 I HN 0.124 nan 8.210 nan 0.000 0.405 52 V N 0.790 120.705 119.914 0.002 0.000 2.237 52 V HA -0.317 3.803 4.120 -0.000 0.000 0.245 52 V C 2.659 178.742 176.094 -0.019 0.000 1.046 52 V CA 2.365 64.664 62.300 -0.001 0.000 1.007 52 V CB -0.933 30.897 31.823 0.012 0.000 0.638 52 V HN 0.651 nan 8.190 nan 0.000 0.445 53 S N 0.874 116.570 115.700 -0.006 0.000 2.353 53 S HA -0.289 4.181 4.470 -0.000 0.000 0.222 53 S C 1.847 176.432 174.600 -0.026 0.000 1.035 53 S CA 1.921 60.120 58.200 -0.002 0.000 1.025 53 S CB -0.872 62.336 63.200 0.013 0.000 0.902 53 S HN 0.600 nan 8.310 nan 0.000 0.440 54 N N 2.882 121.566 118.700 -0.028 0.000 2.069 54 N HA -0.033 4.707 4.740 -0.000 0.000 0.191 54 N C 2.060 177.525 175.510 -0.075 0.000 1.031 54 N CA 1.687 54.713 53.050 -0.040 0.000 0.852 54 N CB -1.131 37.336 38.487 -0.033 0.000 1.018 54 N HN 0.657 nan 8.380 nan 0.000 0.423 55 A N 1.074 123.843 122.820 -0.086 0.000 1.877 55 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 55 A C 2.421 179.876 177.584 -0.214 0.000 1.186 55 A CA 2.078 54.042 52.037 -0.121 0.000 0.620 55 A CB -0.993 17.951 19.000 -0.094 0.000 0.822 55 A HN 0.327 nan 8.150 nan 0.000 0.443 56 A N -0.122 122.550 122.820 -0.247 0.000 1.873 56 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 56 A C 2.277 179.447 177.584 -0.691 0.000 1.193 56 A CA 2.137 53.861 52.037 -0.520 0.000 0.629 56 A CB -0.641 18.188 19.000 -0.285 0.000 0.826 56 A HN 0.577 nan 8.150 nan 0.000 0.447 57 R N -0.615 119.731 120.500 -0.257 0.000 2.103 57 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 57 R C 2.486 178.729 176.300 -0.094 0.000 1.142 57 R CA 1.961 58.023 56.100 -0.063 0.000 0.960 57 R CB -0.352 29.955 30.300 0.012 0.000 0.858 57 R HN 0.532 nan 8.270 nan 0.000 0.439 58 S N 0.204 115.819 115.700 -0.141 0.000 2.357 58 S HA -0.116 4.354 4.470 -0.000 0.000 0.221 58 S C 1.918 176.449 174.600 -0.116 0.000 1.031 58 S CA 1.030 59.172 58.200 -0.096 0.000 0.982 58 S CB -0.338 62.808 63.200 -0.089 0.000 0.853 58 S HN 0.367 nan 8.310 nan 0.000 0.458 59 L N 1.182 122.268 121.223 -0.228 0.000 1.997 59 L HA -0.082 4.258 4.340 -0.000 0.000 0.216 59 L C 1.904 178.711 176.870 -0.105 0.000 1.074 59 L CA 2.177 56.879 54.840 -0.231 0.000 0.763 59 L CB -1.218 40.608 42.059 -0.389 0.000 0.890 59 L HN 0.361 nan 8.230 nan 0.000 0.434 60 F N 0.027 119.976 119.950 -0.001 0.000 2.186 60 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 60 F C 2.570 178.370 175.800 0.000 0.000 1.090 60 F CA 0.789 58.791 58.000 0.002 0.000 1.307 60 F CB -1.772 37.232 39.000 0.008 0.000 1.019 60 F HN 0.219 nan 8.300 nan 0.000 0.489 61 A N -0.030 122.876 122.820 0.143 0.000 1.933 61 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 61 A C 2.161 179.778 177.584 0.055 0.000 1.175 61 A CA 1.603 53.689 52.037 0.082 0.000 0.628 61 A CB -0.711 18.317 19.000 0.046 0.000 0.814 61 A HN 0.417 nan 8.150 nan 0.000 0.444 62 E N -0.824 119.398 120.200 0.037 0.000 2.208 62 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 62 E C 0.416 177.038 176.600 0.036 0.000 0.988 62 E CA 0.693 57.106 56.400 0.022 0.000 0.828 62 E CB 0.044 29.744 29.700 0.000 0.000 0.763 62 E HN 0.651 nan 8.360 nan 0.000 0.478 63 Q N -0.087 119.754 119.800 0.069 0.000 3.048 63 Q HA 0.114 4.454 4.340 -0.000 0.000 0.337 63 Q C -2.108 173.948 176.000 0.093 0.000 0.845 63 Q CA -1.269 54.578 55.803 0.073 0.000 0.942 63 Q CB 1.348 30.130 28.738 0.074 0.000 1.454 63 Q HN 0.080 nan 8.270 nan 0.000 0.392 64 P HA -0.241 nan 4.420 nan 0.000 0.222 64 P C 1.251 178.561 177.300 0.017 0.000 1.147 64 P CA 1.091 64.220 63.100 0.048 0.000 0.790 64 P CB 0.281 31.998 31.700 0.028 0.000 0.780 65 Q N 0.299 120.109 119.800 0.016 0.000 2.297 65 Q HA -0.141 4.199 4.340 -0.000 0.000 0.208 65 Q C 2.005 178.004 176.000 -0.001 0.000 0.981 65 Q CA 1.287 57.088 55.803 -0.003 0.000 0.876 65 Q CB -1.452 27.286 28.738 0.001 0.000 0.921 65 Q HN 0.322 nan 8.270 nan 0.000 0.446 66 L N 0.654 121.892 121.223 0.026 0.000 2.217 66 L HA -0.009 4.330 4.340 -0.000 0.000 0.211 66 L C 2.355 179.201 176.870 -0.041 0.000 1.107 66 L CA 1.102 55.958 54.840 0.028 0.000 0.783 66 L CB -0.197 41.938 42.059 0.126 0.000 0.919 66 L HN 0.324 nan 8.230 nan 0.000 0.442 67 I N -4.391 116.132 120.570 -0.078 0.000 4.288 67 I HA 0.347 4.517 4.170 -0.000 0.000 0.331 67 I C 1.183 177.266 176.117 -0.056 0.000 1.322 67 I CA -0.468 60.765 61.300 -0.111 0.000 1.149 67 I CB -0.073 37.778 38.000 -0.249 0.000 1.112 67 I HN -0.095 nan 8.210 nan 0.000 0.403 68 A N 3.194 125.965 122.820 -0.082 0.000 2.587 68 A HA 0.228 4.548 4.320 -0.000 0.000 0.233 68 A C -2.240 175.153 177.584 -0.318 0.000 1.049 68 A CA -0.434 51.512 52.037 -0.151 0.000 0.754 68 A CB -0.960 17.973 19.000 -0.112 0.000 0.977 68 A HN 0.179 nan 8.150 nan 0.000 0.509 69 P HA 0.259 nan 4.420 nan 0.000 0.265 69 P C 1.152 178.126 177.300 -0.545 0.000 1.187 69 P CA 1.728 64.085 63.100 -1.238 0.000 0.766 69 P CB 0.637 31.758 31.700 -0.965 0.000 0.820 70 G N 1.536 110.130 108.800 -0.343 0.000 2.284 70 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.230 70 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.230 70 G C 0.645 175.547 174.900 0.004 0.000 1.021 70 G CA -0.132 44.925 45.100 -0.073 0.000 0.619 70 G HN 0.894 nan 8.290 nan 0.000 0.510 71 G N -0.301 108.496 108.800 -0.006 0.000 2.527 71 G HA2 0.408 4.368 3.960 -0.000 0.000 0.248 71 G HA3 0.408 4.368 3.960 -0.000 0.000 0.248 71 G C 0.798 175.738 174.900 0.067 0.000 1.231 71 G CA 0.541 45.655 45.100 0.023 0.000 0.838 71 G HN 0.349 nan 8.290 nan 0.000 0.570 72 N N 0.696 119.419 118.700 0.039 0.000 2.348 72 N HA -0.125 4.615 4.740 -0.000 0.000 0.185 72 N C 1.785 177.313 175.510 0.031 0.000 1.019 72 N CA 0.904 53.976 53.050 0.036 0.000 0.880 72 N CB 0.043 38.540 38.487 0.016 0.000 0.965 72 N HN 0.470 nan 8.380 nan 0.000 0.437 73 A N -0.529 122.299 122.820 0.013 0.000 2.465 73 A HA 0.085 4.405 4.320 -0.000 0.000 0.255 73 A C -0.082 177.464 177.584 -0.063 0.000 1.274 73 A CA -0.508 51.501 52.037 -0.047 0.000 0.920 73 A CB -0.129 18.800 19.000 -0.118 0.000 1.033 73 A HN 0.391 nan 8.150 nan 0.000 0.516 74 Y N 1.930 122.164 120.300 -0.110 0.000 2.307 74 Y HA 0.436 4.986 4.550 -0.000 0.000 0.324 74 Y C 0.662 176.521 175.900 -0.068 0.000 1.238 74 Y CA 0.475 58.515 58.100 -0.101 0.000 1.280 74 Y CB 0.571 38.986 38.460 -0.075 0.000 1.248 74 Y HN 0.833 nan 8.280 nan 0.000 0.508 75 T N 0.948 114.892 114.554 -1.016 0.000 0.541 75 T HA -0.177 4.173 4.350 -0.000 0.000 0.774 75 T C 0.362 174.868 174.700 -0.324 0.000 0.992 75 T CA 0.141 61.817 62.100 -0.707 0.000 4.077 75 T CB -1.671 66.890 68.868 -0.511 0.000 2.303 75 T HN 0.813 nan 8.240 nan 0.000 0.398 76 S N 1.017 116.578 115.700 -0.232 0.000 2.368 76 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 76 S C 2.304 176.849 174.600 -0.091 0.000 1.029 76 S CA 1.804 59.925 58.200 -0.132 0.000 0.988 76 S CB -0.726 62.416 63.200 -0.097 0.000 0.838 76 S HN 1.130 nan 8.310 nan 0.000 0.462 77 T N 1.967 116.467 114.554 -0.089 0.000 2.653 77 T HA -0.169 4.180 4.350 -0.000 0.000 0.268 77 T C 1.920 176.598 174.700 -0.038 0.000 1.035 77 T CA 1.392 63.461 62.100 -0.052 0.000 1.154 77 T CB -0.168 68.673 68.868 -0.045 0.000 0.862 77 T HN 0.345 nan 8.240 nan 0.000 0.441 78 R N -0.435 120.029 120.500 -0.060 0.000 2.062 78 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 78 R C 2.496 178.785 176.300 -0.019 0.000 1.125 78 R CA 1.459 57.540 56.100 -0.032 0.000 0.966 78 R CB -0.490 29.788 30.300 -0.037 0.000 0.861 78 R HN 0.387 nan 8.270 nan 0.000 0.433 79 M N 1.390 120.957 119.600 -0.055 0.000 2.080 79 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 79 M C 2.183 178.500 176.300 0.027 0.000 1.068 79 M CA 1.919 57.200 55.300 -0.032 0.000 1.109 79 M CB -0.527 32.024 32.600 -0.081 0.000 1.342 79 M HN 0.133 nan 8.290 nan 0.000 0.405 80 A N -0.045 122.780 122.820 0.008 0.000 1.884 80 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 80 A C 2.440 180.050 177.584 0.043 0.000 1.197 80 A CA 2.884 54.936 52.037 0.024 0.000 0.637 80 A CB -1.699 17.305 19.000 0.007 0.000 0.827 80 A HN 0.736 nan 8.150 nan 0.000 0.450 81 A N -1.418 121.427 122.820 0.041 0.000 1.933 81 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 81 A C 2.445 180.081 177.584 0.086 0.000 1.175 81 A CA 1.852 53.925 52.037 0.060 0.000 0.628 81 A CB -1.385 17.650 19.000 0.058 0.000 0.814 81 A HN 0.904 nan 8.150 nan 0.000 0.444 82 C N -0.508 118.847 119.300 0.092 0.000 2.453 82 C HA 0.022 4.482 4.460 -0.000 0.000 0.277 82 C C 2.620 177.685 174.990 0.125 0.000 1.262 82 C CA 1.061 60.151 59.018 0.121 0.000 1.718 82 C CB -1.576 26.260 27.740 0.159 0.000 2.031 82 C HN 0.581 nan 8.230 nan 0.000 0.480 83 L N 0.735 122.034 121.223 0.127 0.000 2.042 83 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 83 L C 3.042 179.956 176.870 0.074 0.000 1.076 83 L CA 1.994 56.895 54.840 0.100 0.000 0.749 83 L CB -0.918 41.197 42.059 0.094 0.000 0.893 83 L HN 0.387 nan 8.230 nan 0.000 0.432 84 R N 0.221 120.763 120.500 0.070 0.000 2.127 84 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 84 R C 1.649 177.994 176.300 0.074 0.000 1.134 84 R CA 1.969 58.105 56.100 0.060 0.000 0.975 84 R CB -0.186 30.147 30.300 0.055 0.000 0.865 84 R HN 0.377 nan 8.270 nan 0.000 0.447 85 D N -0.229 120.231 120.400 0.099 0.000 2.162 85 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 85 D C 1.962 178.327 176.300 0.108 0.000 0.967 85 D CA 0.911 54.986 54.000 0.126 0.000 0.840 85 D CB -0.031 40.884 40.800 0.192 0.000 0.972 85 D HN 0.176 nan 8.370 nan 0.000 0.482 86 M N 0.259 119.912 119.600 0.087 0.000 2.117 86 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 86 M C 2.149 178.485 176.300 0.059 0.000 1.065 86 M CA 1.173 56.515 55.300 0.070 0.000 1.114 86 M CB -0.719 31.907 32.600 0.043 0.000 1.361 86 M HN 0.116 nan 8.290 nan 0.000 0.408 87 E N 0.867 121.093 120.200 0.044 0.000 2.072 87 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 87 E C 2.029 178.626 176.600 -0.006 0.000 0.985 87 E CA 0.912 57.320 56.400 0.014 0.000 0.801 87 E CB 0.024 29.730 29.700 0.009 0.000 0.750 87 E HN 0.438 nan 8.360 nan 0.000 0.452 88 I N 0.782 121.371 120.570 0.032 0.000 2.163 88 I HA -0.307 3.862 4.170 -0.000 0.000 0.243 88 I C 2.367 178.549 176.117 0.108 0.000 1.085 88 I CA 1.103 62.442 61.300 0.066 0.000 1.347 88 I CB -0.202 37.879 38.000 0.134 0.000 1.044 88 I HN 0.216 nan 8.210 nan 0.000 0.408 89 I N -0.005 120.625 120.570 0.101 0.000 2.163 89 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 89 I C 2.484 178.604 176.117 0.004 0.000 1.085 89 I CA 1.275 62.627 61.300 0.087 0.000 1.347 89 I CB -0.332 37.723 38.000 0.091 0.000 1.044 89 I HN 0.233 nan 8.210 nan 0.000 0.408 90 L N 0.941 122.165 121.223 0.001 0.000 2.046 90 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 90 L C 2.628 179.386 176.870 -0.185 0.000 1.077 90 L CA 1.757 56.574 54.840 -0.040 0.000 0.747 90 L CB -0.614 41.472 42.059 0.045 0.000 0.896 90 L HN 0.093 nan 8.230 nan 0.000 0.432 91 R N -1.755 118.586 120.500 -0.266 0.000 2.097 91 R HA -0.257 4.083 4.340 -0.000 0.000 0.236 91 R C 2.322 178.059 176.300 -0.939 0.000 1.135 91 R CA 2.422 58.161 56.100 -0.601 0.000 0.934 91 R CB -0.662 29.229 30.300 -0.682 0.000 0.846 91 R HN 0.419 nan 8.270 nan 0.000 0.431 92 Y N -0.017 119.945 120.300 -0.563 0.000 2.181 92 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 92 Y C 2.355 178.073 175.900 -0.302 0.000 1.146 92 Y CA 1.366 59.226 58.100 -0.400 0.000 1.164 92 Y CB -0.487 37.873 38.460 -0.167 0.000 0.982 92 Y HN -0.088 nan 8.280 nan 0.000 0.515 93 V N -0.075 119.721 119.914 -0.196 0.000 2.282 93 V HA -0.388 3.732 4.120 -0.000 0.000 0.249 93 V C 2.558 178.512 176.094 -0.234 0.000 1.057 93 V CA 2.597 64.707 62.300 -0.318 0.000 1.032 93 V CB -1.453 29.981 31.823 -0.648 0.000 0.645 93 V HN 0.668 nan 8.190 nan 0.000 0.447 94 T N -2.237 112.187 114.554 -0.217 0.000 2.788 94 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 94 T C 1.831 176.562 174.700 0.051 0.000 1.044 94 T CA 1.643 63.697 62.100 -0.077 0.000 1.139 94 T CB -0.528 68.292 68.868 -0.080 0.000 0.867 94 T HN 0.392 nan 8.240 nan 0.000 0.454 95 Y N 2.493 122.733 120.300 -0.099 0.000 2.053 95 Y HA 0.028 4.578 4.550 -0.000 0.000 0.277 95 Y C 3.230 179.108 175.900 -0.036 0.000 1.159 95 Y CA 0.338 58.398 58.100 -0.067 0.000 1.125 95 Y CB -1.662 36.743 38.460 -0.091 0.000 0.969 95 Y HN 0.383 nan 8.280 nan 0.000 0.492 96 A N -0.110 122.688 122.820 -0.037 0.000 1.883 96 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 96 A C 2.564 179.985 177.584 -0.272 0.000 1.186 96 A CA 2.221 54.047 52.037 -0.352 0.000 0.624 96 A CB -1.290 17.139 19.000 -0.952 0.000 0.822 96 A HN 0.250 nan 8.150 nan 0.000 0.444 97 V N -1.131 118.714 119.914 -0.113 0.000 2.252 97 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 97 V C 2.312 178.512 176.094 0.177 0.000 1.056 97 V CA 2.427 64.846 62.300 0.198 0.000 1.022 97 V CB -1.044 30.910 31.823 0.218 0.000 0.641 97 V HN 0.651 nan 8.190 nan 0.000 0.445 98 F N 1.275 121.258 119.950 0.054 0.000 2.126 98 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 98 F C 2.201 178.027 175.800 0.043 0.000 1.096 98 F CA 1.650 59.684 58.000 0.057 0.000 1.255 98 F CB -0.380 38.662 39.000 0.070 0.000 0.997 98 F HN 0.070 nan 8.300 nan 0.000 0.479 99 A N -0.214 122.740 122.820 0.223 0.000 2.016 99 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 99 A C 1.855 179.446 177.584 0.012 0.000 1.162 99 A CA 0.891 52.994 52.037 0.110 0.000 0.662 99 A CB -1.351 17.742 19.000 0.155 0.000 0.812 99 A HN 1.072 nan 8.150 nan 0.000 0.450 100 G N -0.987 107.834 108.800 0.035 0.000 2.182 100 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.248 100 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.248 100 G C -0.316 174.638 174.900 0.091 0.000 1.042 100 G CA 0.450 45.583 45.100 0.055 0.000 0.775 100 G HN 0.771 nan 8.290 nan 0.000 0.501 101 D N -1.561 118.899 120.400 0.101 0.000 2.812 101 D HA 0.448 5.088 4.640 -0.000 0.000 0.210 101 D C 0.922 177.240 176.300 0.030 0.000 1.260 101 D CA 0.189 54.259 54.000 0.117 0.000 0.817 101 D CB 0.929 41.806 40.800 0.128 0.000 1.694 101 D HN 0.493 nan 8.370 nan 0.000 0.530 102 A N 2.272 125.150 122.820 0.096 0.000 2.168 102 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 102 A C 2.021 179.615 177.584 0.016 0.000 1.152 102 A CA 1.696 53.735 52.037 0.004 0.000 0.716 102 A CB -0.340 18.776 19.000 0.194 0.000 0.794 102 A HN 0.622 nan 8.150 nan 0.000 0.465 103 S N 0.030 115.778 115.700 0.081 0.000 2.368 103 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 103 S C 1.825 176.432 174.600 0.011 0.000 1.044 103 S CA 1.572 59.817 58.200 0.074 0.000 1.062 103 S CB -1.375 61.908 63.200 0.138 0.000 0.931 103 S HN 0.671 nan 8.310 nan 0.000 0.440 104 V N 1.769 121.695 119.914 0.020 0.000 2.324 104 V HA -0.164 3.956 4.120 -0.000 0.000 0.250 104 V C 2.433 178.555 176.094 0.046 0.000 1.060 104 V CA 2.314 64.646 62.300 0.054 0.000 1.042 104 V CB -0.704 31.194 31.823 0.124 0.000 0.650 104 V HN 0.593 nan 8.190 nan 0.000 0.450 105 L N 0.100 121.338 121.223 0.024 0.000 2.056 105 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 105 L C 2.480 179.288 176.870 -0.104 0.000 1.078 105 L CA 2.110 56.925 54.840 -0.042 0.000 0.749 105 L CB -0.934 41.085 42.059 -0.066 0.000 0.901 105 L HN 0.320 nan 8.230 nan 0.000 0.433 106 E N 0.213 120.382 120.200 -0.052 0.000 2.031 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 106 E C 1.920 178.473 176.600 -0.078 0.000 0.994 106 E CA 1.652 58.027 56.400 -0.042 0.000 0.800 106 E CB -0.365 29.337 29.700 0.005 0.000 0.752 106 E HN 0.601 nan 8.360 nan 0.000 0.447 107 D N -0.079 120.274 120.400 -0.079 0.000 2.137 107 D HA -0.047 4.593 4.640 -0.000 0.000 0.202 107 D C 1.768 177.988 176.300 -0.132 0.000 0.970 107 D CA 0.847 54.795 54.000 -0.088 0.000 0.837 107 D CB -0.069 40.684 40.800 -0.078 0.000 0.981 107 D HN 0.110 nan 8.370 nan 0.000 0.475 108 R N -0.959 119.423 120.500 -0.197 0.000 2.334 108 R HA 0.243 4.583 4.340 -0.000 0.000 0.212 108 R C 1.397 177.396 176.300 -0.501 0.000 0.897 108 R CA -0.022 55.917 56.100 -0.268 0.000 1.056 108 R CB 0.573 30.775 30.300 -0.164 0.000 1.046 108 R HN 0.170 nan 8.270 nan 0.000 0.513 109 C N -0.762 118.226 119.300 -0.521 0.000 2.646 109 C HA 0.295 4.755 4.460 -0.000 0.000 0.428 109 C C 2.005 176.838 174.990 -0.262 0.000 1.492 109 C CA -0.178 58.523 59.018 -0.528 0.000 2.538 109 C CB -0.351 26.927 27.740 -0.770 0.000 2.609 109 C HN 0.334 nan 8.230 nan 0.000 0.594 110 L N 1.633 122.741 121.223 -0.191 0.000 2.095 110 L HA 0.072 4.412 4.340 -0.000 0.000 0.204 110 L C 1.169 177.980 176.870 -0.098 0.000 1.080 110 L CA 0.924 55.699 54.840 -0.110 0.000 0.759 110 L CB -0.886 41.137 42.059 -0.061 0.000 0.914 110 L HN 0.533 nan 8.230 nan 0.000 0.439 111 N N 0.735 119.377 118.700 -0.097 0.000 2.434 111 N HA -0.037 4.703 4.740 -0.000 0.000 0.268 111 N C 0.921 176.379 175.510 -0.086 0.000 1.256 111 N CA 1.071 54.077 53.050 -0.074 0.000 0.914 111 N CB 0.807 39.256 38.487 -0.063 0.000 1.088 111 N HN 0.412 nan 8.380 nan 0.000 0.478 112 G N 3.071 111.828 108.800 -0.072 0.000 2.241 112 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 112 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 112 G C 0.749 175.579 174.900 -0.118 0.000 0.998 112 G CA 0.293 45.345 45.100 -0.081 0.000 0.621 112 G HN 0.554 nan 8.290 nan 0.000 0.519 113 L N 1.339 122.474 121.223 -0.148 0.000 2.017 113 L HA 0.204 4.544 4.340 -0.000 0.000 0.208 113 L C 2.757 179.494 176.870 -0.223 0.000 1.073 113 L CA 3.009 57.694 54.840 -0.258 0.000 0.745 113 L CB -0.648 41.268 42.059 -0.239 0.000 0.894 113 L HN 0.460 nan 8.230 nan 0.000 0.432 114 R N -0.630 119.833 120.500 -0.062 0.000 2.103 114 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 114 R C 1.985 178.299 176.300 0.024 0.000 1.142 114 R CA 2.037 58.157 56.100 0.034 0.000 0.960 114 R CB -0.111 30.214 30.300 0.041 0.000 0.858 114 R HN 0.386 nan 8.270 nan 0.000 0.439 115 E N -0.479 119.708 120.200 -0.022 0.000 2.107 115 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 115 E C 1.964 178.550 176.600 -0.024 0.000 0.982 115 E CA 1.850 58.243 56.400 -0.013 0.000 0.809 115 E CB -0.291 29.396 29.700 -0.023 0.000 0.756 115 E HN 0.359 nan 8.360 nan 0.000 0.459 116 T N 0.499 114.994 114.554 -0.098 0.000 2.652 116 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 116 T C 1.400 176.088 174.700 -0.019 0.000 1.039 116 T CA 1.474 63.502 62.100 -0.121 0.000 1.153 116 T CB -0.525 68.190 68.868 -0.256 0.000 0.863 116 T HN 0.124 nan 8.240 nan 0.000 0.428 117 Y N 1.054 121.360 120.300 0.009 0.000 2.128 117 Y HA -0.034 4.516 4.550 -0.000 0.000 0.284 117 Y C 2.419 178.328 175.900 0.015 0.000 1.154 117 Y CA -0.219 57.890 58.100 0.015 0.000 1.149 117 Y CB -1.110 37.361 38.460 0.018 0.000 0.976 117 Y HN 0.060 nan 8.280 nan 0.000 0.505 118 L N -0.090 121.237 121.223 0.174 0.000 1.990 118 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 118 L C 2.464 179.379 176.870 0.076 0.000 1.072 118 L CA 2.294 57.194 54.840 0.100 0.000 0.755 118 L CB -1.650 40.449 42.059 0.067 0.000 0.889 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 A N -0.951 121.906 122.820 0.062 0.000 1.908 119 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 119 A C 2.328 179.945 177.584 0.056 0.000 1.181 119 A CA 1.707 53.771 52.037 0.045 0.000 0.627 119 A CB -0.612 18.404 19.000 0.027 0.000 0.818 119 A HN 0.480 nan 8.150 nan 0.000 0.445 120 L N -1.855 119.418 121.223 0.084 0.000 2.240 120 L HA 0.114 4.454 4.340 -0.000 0.000 0.211 120 L C 1.848 178.763 176.870 0.075 0.000 1.106 120 L CA 0.810 55.702 54.840 0.088 0.000 0.793 120 L CB -0.218 41.922 42.059 0.135 0.000 0.927 120 L HN 0.622 nan 8.230 nan 0.000 0.446 121 G N -0.411 108.436 108.800 0.078 0.000 2.141 121 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.231 121 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.231 121 G C 0.272 175.195 174.900 0.039 0.000 0.984 121 G CA 0.113 45.245 45.100 0.053 0.000 0.660 121 G HN 0.231 nan 8.290 nan 0.000 0.525 122 T N 3.151 117.735 114.554 0.049 0.000 2.851 122 T HA 0.493 4.843 4.350 -0.000 0.000 0.298 122 T C -2.013 172.627 174.700 -0.100 0.000 0.977 122 T CA -0.378 61.690 62.100 -0.054 0.000 1.126 122 T CB 1.741 70.516 68.868 -0.154 0.000 0.916 122 T HN 0.182 nan 8.240 nan 0.000 0.529 123 P HA 0.220 nan 4.420 nan 0.000 0.280 123 P C 1.176 178.393 177.300 -0.138 0.000 1.386 123 P CA -0.301 62.749 63.100 -0.083 0.000 0.899 123 P CB 0.559 32.233 31.700 -0.043 0.000 1.098 124 G N 3.898 112.637 108.800 -0.101 0.000 2.513 124 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 124 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 124 G C 1.592 176.468 174.900 -0.039 0.000 1.160 124 G CA 1.286 46.345 45.100 -0.068 0.000 0.767 124 G HN 0.520 nan 8.290 nan 0.000 0.571 125 S N 0.411 116.101 115.700 -0.016 0.000 2.402 125 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 125 S C 2.415 177.005 174.600 -0.016 0.000 1.030 125 S CA 1.883 60.081 58.200 -0.004 0.000 1.003 125 S CB -0.461 62.739 63.200 0.000 0.000 0.813 125 S HN 0.281 nan 8.310 nan 0.000 0.477 126 S N 1.504 117.183 115.700 -0.036 0.000 2.355 126 S HA -0.016 4.454 4.470 -0.000 0.000 0.222 126 S C 2.028 176.599 174.600 -0.048 0.000 1.031 126 S CA 1.239 59.418 58.200 -0.036 0.000 0.993 126 S CB -0.638 62.544 63.200 -0.030 0.000 0.859 126 S HN 0.467 nan 8.310 nan 0.000 0.453 127 V N 2.354 122.216 119.914 -0.087 0.000 2.392 127 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 127 V C 2.631 178.724 176.094 -0.002 0.000 1.059 127 V CA 1.693 63.952 62.300 -0.069 0.000 1.051 127 V CB -1.359 30.390 31.823 -0.124 0.000 0.658 127 V HN 0.536 nan 8.190 nan 0.000 0.455 128 A N -0.161 122.665 122.820 0.010 0.000 1.933 128 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 128 A C 2.397 179.992 177.584 0.017 0.000 1.175 128 A CA 2.059 54.117 52.037 0.034 0.000 0.628 128 A CB -0.632 18.390 19.000 0.036 0.000 0.814 128 A HN 0.361 nan 8.150 nan 0.000 0.444 129 V N -0.171 119.740 119.914 -0.006 0.000 2.358 129 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 129 V C 2.822 178.896 176.094 -0.034 0.000 1.047 129 V CA 1.829 64.117 62.300 -0.020 0.000 1.035 129 V CB -1.453 30.354 31.823 -0.027 0.000 0.658 129 V HN 0.603 nan 8.190 nan 0.000 0.452 130 G N 0.028 108.803 108.800 -0.041 0.000 2.459 130 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 130 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 130 G C 1.693 176.586 174.900 -0.013 0.000 1.183 130 G CA 1.348 46.414 45.100 -0.057 0.000 0.776 130 G HN 0.356 nan 8.290 nan 0.000 0.552 131 V N 1.848 121.786 119.914 0.040 0.000 2.255 131 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 131 V C 3.226 179.352 176.094 0.054 0.000 1.051 131 V CA 2.187 64.557 62.300 0.115 0.000 1.018 131 V CB -1.357 30.566 31.823 0.166 0.000 0.641 131 V HN 0.479 nan 8.190 nan 0.000 0.445 132 G N -0.049 108.763 108.800 0.020 0.000 2.679 132 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.222 132 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.222 132 G C 1.634 176.477 174.900 -0.096 0.000 1.164 132 G CA 1.720 46.799 45.100 -0.034 0.000 0.769 132 G HN 0.525 nan 8.290 nan 0.000 0.610 133 K N -0.540 119.807 120.400 -0.087 0.000 2.062 133 K HA 0.180 4.500 4.320 -0.000 0.000 0.205 133 K C 2.799 179.313 176.600 -0.143 0.000 1.051 133 K CA 0.947 57.170 56.287 -0.107 0.000 0.941 133 K CB -0.220 32.224 32.500 -0.093 0.000 0.719 133 K HN 0.300 nan 8.250 nan 0.000 0.440 134 M N 1.220 120.744 119.600 -0.127 0.000 2.106 134 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 134 M C 2.381 178.422 176.300 -0.431 0.000 1.068 134 M CA 1.571 56.785 55.300 -0.143 0.000 1.100 134 M CB -0.303 32.317 32.600 0.034 0.000 1.351 134 M HN 0.077 nan 8.290 nan 0.000 0.404 135 K N 0.689 120.651 120.400 -0.729 0.000 2.032 135 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 135 K C 1.714 177.971 176.600 -0.572 0.000 1.048 135 K CA 1.741 57.305 56.287 -1.205 0.000 0.927 135 K CB -0.173 31.865 32.500 -0.771 0.000 0.712 135 K HN 0.408 nan 8.250 nan 0.000 0.441 136 E N -0.387 119.620 120.200 -0.321 0.000 2.038 136 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 136 E C 1.920 178.426 176.600 -0.158 0.000 1.000 136 E CA 1.284 57.571 56.400 -0.189 0.000 0.803 136 E CB -0.111 29.510 29.700 -0.131 0.000 0.750 136 E HN 0.442 nan 8.360 nan 0.000 0.448 137 A N 1.114 123.842 122.820 -0.154 0.000 1.930 137 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 137 A C 2.330 179.862 177.584 -0.086 0.000 1.175 137 A CA 1.611 53.588 52.037 -0.100 0.000 0.627 137 A CB -0.549 18.404 19.000 -0.079 0.000 0.815 137 A HN 0.325 nan 8.150 nan 0.000 0.443 138 A N 0.017 122.760 122.820 -0.129 0.000 1.865 138 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 138 A C 2.176 179.743 177.584 -0.028 0.000 1.191 138 A CA 1.607 53.614 52.037 -0.050 0.000 0.623 138 A CB -0.705 18.286 19.000 -0.015 0.000 0.826 138 A HN 0.472 nan 8.150 nan 0.000 0.444 139 L N -0.827 120.348 121.223 -0.079 0.000 2.046 139 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 139 L C 3.101 179.956 176.870 -0.024 0.000 1.077 139 L CA 1.011 55.831 54.840 -0.034 0.000 0.747 139 L CB -0.623 41.401 42.059 -0.058 0.000 0.896 139 L HN 0.450 nan 8.230 nan 0.000 0.432 140 A N 0.212 123.008 122.820 -0.040 0.000 1.940 140 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 140 A C 2.220 179.798 177.584 -0.011 0.000 1.176 140 A CA 1.701 53.722 52.037 -0.026 0.000 0.631 140 A CB -0.635 18.345 19.000 -0.033 0.000 0.814 140 A HN 0.368 nan 8.150 nan 0.000 0.446 141 I N -0.874 119.692 120.570 -0.007 0.000 2.353 141 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 141 I C 2.310 178.438 176.117 0.018 0.000 1.119 141 I CA 0.701 62.005 61.300 0.007 0.000 1.417 141 I CB -0.044 37.964 38.000 0.013 0.000 1.078 141 I HN 0.158 nan 8.210 nan 0.000 0.421 142 V N 1.000 120.929 119.914 0.026 0.000 2.295 142 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 142 V C 1.807 177.915 176.094 0.023 0.000 1.049 142 V CA 1.804 64.124 62.300 0.035 0.000 1.024 142 V CB -0.715 31.138 31.823 0.050 0.000 0.648 142 V HN 0.471 nan 8.190 nan 0.000 0.447 143 N N 0.020 118.728 118.700 0.013 0.000 2.521 143 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 143 N C 0.588 176.101 175.510 0.005 0.000 1.146 143 N CA 0.242 53.297 53.050 0.008 0.000 0.893 143 N CB -0.343 38.144 38.487 0.001 0.000 0.975 143 N HN 0.463 nan 8.380 nan 0.000 0.451 144 D N 1.735 122.139 120.400 0.006 0.000 2.412 144 D HA 0.014 4.654 4.640 -0.000 0.000 0.257 144 D C -1.425 174.879 176.300 0.007 0.000 1.217 144 D CA -1.379 52.623 54.000 0.005 0.000 0.897 144 D CB 1.288 42.092 40.800 0.006 0.000 1.132 144 D HN 0.093 nan 8.370 nan 0.000 0.493 145 P HA 0.069 nan 4.420 nan 0.000 0.225 145 P C -0.216 177.088 177.300 0.006 0.000 1.156 145 P CA 0.190 63.293 63.100 0.005 0.000 0.787 145 P CB 0.156 31.858 31.700 0.003 0.000 0.802 146 A N 0.344 123.167 122.820 0.005 0.000 2.511 146 A HA 0.439 4.759 4.320 -0.000 0.000 0.242 146 A C 1.467 179.055 177.584 0.008 0.000 1.069 146 A CA 0.540 52.580 52.037 0.006 0.000 0.763 146 A CB -1.149 17.854 19.000 0.005 0.000 1.001 146 A HN 0.358 nan 8.150 nan 0.000 0.498 147 G N 0.540 109.345 108.800 0.008 0.000 2.176 147 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.252 147 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.252 147 G C -0.083 174.824 174.900 0.011 0.000 1.024 147 G CA 0.630 45.736 45.100 0.009 0.000 0.755 147 G HN 1.253 nan 8.290 nan 0.000 0.507 148 I N -0.715 119.861 120.570 0.011 0.000 3.006 148 I HA 0.425 4.595 4.170 -0.000 0.000 0.306 148 I C 0.180 176.304 176.117 0.011 0.000 1.250 148 I CA -0.856 60.451 61.300 0.012 0.000 0.996 148 I CB 1.843 39.852 38.000 0.015 0.000 1.261 148 I HN 0.007 nan 8.210 nan 0.000 0.442 149 T N 5.889 120.449 114.554 0.011 0.000 2.853 149 T HA 0.218 4.568 4.350 -0.000 0.000 0.298 149 T C -2.391 172.314 174.700 0.009 0.000 0.978 149 T CA -0.401 61.705 62.100 0.009 0.000 1.152 149 T CB 0.099 68.973 68.868 0.010 0.000 0.914 149 T HN 0.260 nan 8.240 nan 0.000 0.539 150 P HA 0.502 nan 4.420 nan 0.000 0.271 150 P C 0.150 177.454 177.300 0.006 0.000 1.216 150 P CA -0.066 63.037 63.100 0.006 0.000 0.771 150 P CB 0.775 32.478 31.700 0.005 0.000 0.864 151 G N 0.851 109.654 108.800 0.005 0.000 2.548 151 G HA2 0.404 4.364 3.960 -0.000 0.000 0.301 151 G HA3 0.404 4.364 3.960 -0.000 0.000 0.301 151 G C -1.957 172.945 174.900 0.004 0.000 1.349 151 G CA -0.533 44.570 45.100 0.005 0.000 0.792 151 G HN 0.454 nan 8.290 nan 0.000 0.481 152 D N -0.985 119.416 120.400 0.003 0.000 2.373 152 D HA 0.450 5.090 4.640 -0.000 0.000 0.227 152 D C 0.510 176.811 176.300 0.002 0.000 1.091 152 D CA -0.373 53.628 54.000 0.001 0.000 0.840 152 D CB 0.828 41.628 40.800 -0.001 0.000 1.060 152 D HN 0.310 nan 8.370 nan 0.000 0.502 153 C N 3.005 122.307 119.300 0.004 0.000 2.589 153 C HA 0.115 4.575 4.460 -0.000 0.000 0.307 153 C C 2.215 177.207 174.990 0.004 0.000 1.328 153 C CA 0.245 59.267 59.018 0.006 0.000 1.742 153 C CB -1.750 25.997 27.740 0.012 0.000 2.037 153 C HN 0.777 nan 8.230 nan 0.000 0.592 154 S N 1.418 117.117 115.700 -0.001 0.000 2.383 154 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 154 S C 2.012 176.606 174.600 -0.010 0.000 1.026 154 S CA 1.289 59.486 58.200 -0.005 0.000 0.981 154 S CB -0.282 62.914 63.200 -0.007 0.000 0.818 154 S HN 0.594 nan 8.310 nan 0.000 0.472 155 A N 1.663 124.476 122.820 -0.012 0.000 1.933 155 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 155 A C 2.220 179.791 177.584 -0.023 0.000 1.175 155 A CA 1.485 53.510 52.037 -0.019 0.000 0.628 155 A CB -0.848 18.140 19.000 -0.019 0.000 0.814 155 A HN 0.494 nan 8.150 nan 0.000 0.444 156 L N -0.286 120.931 121.223 -0.010 0.000 2.027 156 L HA -0.025 4.315 4.340 -0.000 0.000 0.206 156 L C 2.791 179.665 176.870 0.007 0.000 1.074 156 L CA 1.982 56.823 54.840 0.001 0.000 0.745 156 L CB -1.012 41.057 42.059 0.016 0.000 0.898 156 L HN 0.366 nan 8.230 nan 0.000 0.433 157 A N -1.795 121.031 122.820 0.011 0.000 1.917 157 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 157 A C 2.553 180.137 177.584 0.001 0.000 1.182 157 A CA 2.158 54.205 52.037 0.017 0.000 0.633 157 A CB -1.128 17.877 19.000 0.008 0.000 0.819 157 A HN 0.500 nan 8.150 nan 0.000 0.448 158 S N -0.934 114.754 115.700 -0.021 0.000 2.348 158 S HA -0.224 4.246 4.470 -0.000 0.000 0.221 158 S C 2.074 176.622 174.600 -0.086 0.000 1.033 158 S CA 1.711 59.887 58.200 -0.041 0.000 1.010 158 S CB -0.358 62.817 63.200 -0.041 0.000 0.891 158 S HN 0.693 nan 8.310 nan 0.000 0.442 159 E N 0.204 120.331 120.200 -0.122 0.000 2.038 159 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 159 E C 2.046 178.417 176.600 -0.381 0.000 1.000 159 E CA 1.640 57.873 56.400 -0.279 0.000 0.803 159 E CB -0.297 29.279 29.700 -0.207 0.000 0.750 159 E HN 0.624 nan 8.360 nan 0.000 0.448 160 I N 1.020 121.530 120.570 -0.101 0.000 2.163 160 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 160 I C 2.624 178.864 176.117 0.205 0.000 1.085 160 I CA 1.192 62.555 61.300 0.105 0.000 1.347 160 I CB -0.372 37.757 38.000 0.214 0.000 1.044 160 I HN 0.202 nan 8.210 nan 0.000 0.408 161 A N 0.360 123.255 122.820 0.125 0.000 1.908 161 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 161 A C 2.634 180.285 177.584 0.113 0.000 1.181 161 A CA 2.346 54.474 52.037 0.151 0.000 0.627 161 A CB -1.242 17.786 19.000 0.046 0.000 0.818 161 A HN 0.504 nan 8.150 nan 0.000 0.445 162 S N -0.749 114.924 115.700 -0.046 0.000 2.368 162 S HA -0.249 4.221 4.470 -0.000 0.000 0.226 162 S C 1.911 176.507 174.600 -0.006 0.000 1.044 162 S CA 1.972 60.113 58.200 -0.098 0.000 1.062 162 S CB -0.783 nan 63.200 nan 0.000 0.931 162 S HN 0.551 nan 8.310 nan 0.000 0.440 163 Y N 0.250 120.584 120.300 0.058 0.000 2.145 163 Y HA -0.039 4.511 4.550 -0.000 0.000 0.286 163 Y C 2.220 178.097 175.900 -0.037 0.000 1.145 163 Y CA 0.574 58.659 58.100 -0.026 0.000 1.148 163 Y CB -1.242 37.152 38.460 -0.110 0.000 0.981 163 Y HN 0.356 nan 8.280 nan 0.000 0.507 164 F N 0.540 120.591 119.950 0.169 0.000 2.095 164 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 164 F C 2.146 177.991 175.800 0.075 0.000 1.104 164 F CA 1.737 59.799 58.000 0.103 0.000 1.232 164 F CB -0.550 38.489 39.000 0.066 0.000 0.987 164 F HN 0.032 nan 8.300 nan 0.000 0.475 165 D N -0.289 120.259 120.400 0.248 0.000 2.178 165 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 165 D C 2.338 178.707 176.300 0.114 0.000 0.980 165 D CA 1.006 55.092 54.000 0.144 0.000 0.842 165 D CB -0.318 40.538 40.800 0.094 0.000 0.948 165 D HN 0.209 nan 8.370 nan 0.000 0.472 166 R N 0.615 121.185 120.500 0.117 0.000 2.073 166 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 166 R C 2.318 178.669 176.300 0.084 0.000 1.134 166 R CA 1.342 57.499 56.100 0.094 0.000 0.952 166 R CB -0.292 30.072 30.300 0.108 0.000 0.850 166 R HN 0.101 nan 8.270 nan 0.000 0.433 167 A N 0.910 123.786 122.820 0.093 0.000 1.851 167 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 167 A C 2.724 180.367 177.584 0.099 0.000 1.195 167 A CA 1.978 54.064 52.037 0.081 0.000 0.622 167 A CB -1.545 17.503 19.000 0.081 0.000 0.831 167 A HN 0.712 nan 8.150 nan 0.000 0.444 168 C N -0.500 118.871 119.300 0.117 0.000 2.398 168 C HA 0.169 4.629 4.460 -0.000 0.000 0.276 168 C C 3.053 178.090 174.990 0.079 0.000 1.222 168 C CA 2.595 61.672 59.018 0.099 0.000 1.746 168 C CB -1.403 26.395 27.740 0.096 0.000 2.039 168 C HN 0.724 nan 8.230 nan 0.000 0.470 169 A N 0.100 122.964 122.820 0.073 0.000 1.969 169 A HA 0.293 4.613 4.320 -0.000 0.000 0.218 169 A C 2.516 180.135 177.584 0.058 0.000 1.169 169 A CA 2.116 54.188 52.037 0.058 0.000 0.635 169 A CB -0.812 18.219 19.000 0.052 0.000 0.810 169 A HN 1.370 nan 8.150 nan 0.000 0.445 170 A N -0.431 122.426 122.820 0.062 0.000 2.168 170 A HA 0.211 4.531 4.320 -0.000 0.000 0.215 170 A C 1.801 179.427 177.584 0.070 0.000 1.152 170 A CA 1.613 53.681 52.037 0.051 0.000 0.716 170 A CB -0.523 18.498 19.000 0.035 0.000 0.794 170 A HN 1.160 nan 8.150 nan 0.000 0.465 171 V N -5.012 114.963 119.914 0.101 0.000 3.548 171 V HA 0.240 4.360 4.120 -0.000 0.000 0.279 171 V C 0.949 177.111 176.094 0.113 0.000 1.446 171 V CA 0.279 62.672 62.300 0.155 0.000 1.023 171 V CB -0.499 31.471 31.823 0.244 0.000 0.820 171 V HN 0.157 nan 8.190 nan 0.000 0.438 172 S N 0.000 115.746 115.700 0.076 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.232 58.200 0.053 0.000 1.107 172 S CB 0.000 63.226 63.200 0.044 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517