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_V 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 0.000 176.013 176.300 -0.478 0.000 1.140 1 M CA 0.000 55.069 55.300 -0.385 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 F N 0.956 120.921 119.950 0.025 0.000 2.480 2 F HA 0.691 5.217 4.527 -0.000 0.000 0.329 2 F C -0.058 175.768 175.800 0.043 0.000 1.091 2 F CA -0.299 57.722 58.000 0.036 0.000 0.972 2 F CB 1.369 40.388 39.000 0.032 0.000 1.150 2 F HN 0.763 nan 8.300 nan 0.000 0.467 3 D N 0.641 121.201 120.400 0.266 0.000 2.487 3 D HA 0.525 5.164 4.640 -0.000 0.000 0.262 3 D C 0.971 177.344 176.300 0.122 0.000 1.130 3 D CA -0.527 53.581 54.000 0.179 0.000 1.038 3 D CB 0.641 41.554 40.800 0.188 0.000 1.142 3 D HN 0.527 nan 8.370 nan 0.000 0.575 4 A N -0.384 122.423 122.820 -0.021 0.000 1.917 4 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 4 A C 1.999 179.466 177.584 -0.195 0.000 1.182 4 A CA 1.412 53.345 52.037 -0.173 0.000 0.633 4 A CB -1.240 17.549 19.000 -0.351 0.000 0.819 4 A HN 0.578 nan 8.150 nan 0.000 0.448 5 F N 0.558 120.517 119.950 0.017 0.000 2.084 5 F HA -0.162 4.365 4.527 -0.000 0.000 0.296 5 F C 3.023 178.830 175.800 0.012 0.000 1.111 5 F CA 1.825 59.830 58.000 0.009 0.000 1.224 5 F CB -0.950 38.056 39.000 0.011 0.000 0.991 5 F HN 0.347 nan 8.300 nan 0.000 0.471 6 T N -1.731 112.985 114.554 0.270 0.000 2.995 6 T HA -0.133 4.216 4.350 -0.000 0.000 0.269 6 T C 1.769 176.495 174.700 0.043 0.000 1.091 6 T CA 1.111 63.334 62.100 0.205 0.000 1.128 6 T CB -0.241 68.803 68.868 0.295 0.000 0.891 6 T HN 0.021 nan 8.240 nan 0.000 0.492 7 K N 1.597 121.969 120.400 -0.047 0.000 2.002 7 K HA 0.009 4.329 4.320 -0.000 0.000 0.209 7 K C 2.100 178.530 176.600 -0.283 0.000 1.048 7 K CA 1.624 57.681 56.287 -0.382 0.000 0.930 7 K CB -1.076 31.302 32.500 -0.204 0.000 0.714 7 K HN 0.297 nan 8.250 nan 0.000 0.438 8 V N 0.230 120.070 119.914 -0.124 0.000 2.295 8 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 8 V C 2.365 178.423 176.094 -0.061 0.000 1.049 8 V CA 1.765 64.016 62.300 -0.082 0.000 1.024 8 V CB -0.450 31.353 31.823 -0.033 0.000 0.648 8 V HN 0.162 nan 8.190 nan 0.000 0.447 9 V N 0.623 120.526 119.914 -0.018 0.000 2.332 9 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 9 V C 2.805 178.882 176.094 -0.029 0.000 1.055 9 V CA 2.481 64.782 62.300 0.002 0.000 1.038 9 V CB -0.784 31.068 31.823 0.048 0.000 0.651 9 V HN 0.749 nan 8.190 nan 0.000 0.450 10 S N -0.576 115.071 115.700 -0.088 0.000 2.368 10 S HA -0.320 4.149 4.470 -0.000 0.000 0.225 10 S C 1.977 176.519 174.600 -0.096 0.000 1.030 10 S CA 2.087 60.229 58.200 -0.097 0.000 0.999 10 S CB -0.383 62.666 63.200 -0.251 0.000 0.844 10 S HN 0.698 nan 8.310 nan 0.000 0.459 11 Q N 0.545 120.263 119.800 -0.137 0.000 2.124 11 Q HA 0.057 4.397 4.340 -0.000 0.000 0.202 11 Q C 2.608 178.578 176.000 -0.050 0.000 0.977 11 Q CA 1.493 57.240 55.803 -0.094 0.000 0.850 11 Q CB -0.482 28.193 28.738 -0.103 0.000 0.901 11 Q HN 0.791 nan 8.270 nan 0.000 0.429 12 A N 0.821 123.617 122.820 -0.040 0.000 1.930 12 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 12 A C 1.656 179.233 177.584 -0.011 0.000 1.175 12 A CA 1.740 53.765 52.037 -0.020 0.000 0.627 12 A CB -0.500 18.493 19.000 -0.012 0.000 0.815 12 A HN 0.385 nan 8.150 nan 0.000 0.443 13 D N -0.391 120.003 120.400 -0.008 0.000 2.117 13 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 13 D C 2.091 178.392 176.300 0.002 0.000 0.987 13 D CA 2.176 56.178 54.000 0.003 0.000 0.829 13 D CB -0.145 40.664 40.800 0.014 0.000 0.961 13 D HN 0.465 nan 8.370 nan 0.000 0.460 14 T N -2.590 111.962 114.554 -0.003 0.000 3.072 14 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 14 T C 1.725 176.424 174.700 -0.002 0.000 1.127 14 T CA 0.429 62.529 62.100 0.000 0.000 1.107 14 T CB -0.184 68.684 68.868 -0.001 0.000 0.910 14 T HN 0.099 nan 8.240 nan 0.000 0.513 15 R N 0.074 120.570 120.500 -0.005 0.000 2.334 15 R HA 0.340 4.680 4.340 -0.000 0.000 0.212 15 R C 1.791 178.090 176.300 -0.002 0.000 0.897 15 R CA 0.332 56.430 56.100 -0.004 0.000 1.056 15 R CB 0.191 30.486 30.300 -0.008 0.000 1.046 15 R HN 0.509 nan 8.270 nan 0.000 0.513 16 G N 1.872 110.672 108.800 -0.000 0.000 2.168 16 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 16 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 16 G C -0.169 174.732 174.900 0.001 0.000 0.997 16 G CA 0.413 45.514 45.100 0.002 0.000 0.708 16 G HN 0.380 nan 8.290 nan 0.000 0.520 17 E N -0.288 119.911 120.200 -0.001 0.000 2.222 17 E HA 0.658 5.008 4.350 -0.000 0.000 0.272 17 E C 1.144 177.744 176.600 0.001 0.000 0.982 17 E CA -0.843 55.556 56.400 -0.001 0.000 0.842 17 E CB 0.692 30.390 29.700 -0.003 0.000 1.144 17 E HN 0.377 nan 8.360 nan 0.000 0.397 18 M N 1.969 121.570 119.600 0.002 0.000 2.227 18 M HA 0.289 4.769 4.480 -0.000 0.000 0.316 18 M C -0.047 176.255 176.300 0.004 0.000 1.144 18 M CA -0.526 54.776 55.300 0.004 0.000 1.121 18 M CB 0.335 32.937 32.600 0.004 0.000 1.440 18 M HN 0.257 nan 8.290 nan 0.000 0.473 19 L N 1.563 122.790 121.223 0.007 0.000 2.426 19 L HA 0.142 4.482 4.340 -0.000 0.000 0.271 19 L C 0.878 177.751 176.870 0.006 0.000 1.169 19 L CA -0.347 54.497 54.840 0.007 0.000 0.836 19 L CB 0.645 42.713 42.059 0.016 0.000 1.112 19 L HN 0.886 nan 8.230 nan 0.000 0.465 20 S N -0.107 115.594 115.700 0.002 0.000 2.572 20 S HA 0.002 4.472 4.470 -0.000 0.000 0.279 20 S C 1.294 175.897 174.600 0.004 0.000 1.341 20 S CA -0.127 58.074 58.200 0.002 0.000 1.043 20 S CB 1.180 64.379 63.200 -0.001 0.000 0.887 20 S HN 0.811 nan 8.310 nan 0.000 0.516 21 T N 0.375 114.931 114.554 0.004 0.000 2.881 21 T HA -0.064 4.286 4.350 -0.000 0.000 0.270 21 T C 1.946 176.649 174.700 0.005 0.000 1.068 21 T CA 0.977 63.081 62.100 0.006 0.000 1.131 21 T CB -0.936 67.935 68.868 0.006 0.000 0.871 21 T HN 0.937 nan 8.240 nan 0.000 0.479 22 A N 2.026 124.847 122.820 0.002 0.000 1.869 22 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 22 A C 2.482 180.066 177.584 -0.001 0.000 1.203 22 A CA 2.134 54.171 52.037 -0.001 0.000 0.638 22 A CB -1.128 17.870 19.000 -0.004 0.000 0.831 22 A HN 0.659 nan 8.150 nan 0.000 0.450 23 Q N -0.766 119.034 119.800 -0.001 0.000 2.135 23 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 23 Q C 2.103 178.109 176.000 0.009 0.000 0.981 23 Q CA 1.593 57.395 55.803 -0.001 0.000 0.856 23 Q CB -0.331 28.406 28.738 -0.001 0.000 0.902 23 Q HN 0.774 nan 8.270 nan 0.000 0.425 24 I N 0.799 121.380 120.570 0.018 0.000 2.252 24 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 24 I C 1.490 177.624 176.117 0.029 0.000 1.102 24 I CA 0.904 62.224 61.300 0.033 0.000 1.385 24 I CB -0.327 37.692 38.000 0.031 0.000 1.064 24 I HN 0.161 nan 8.210 nan 0.000 0.414 25 D N 1.381 121.791 120.400 0.016 0.000 2.123 25 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 25 D C 2.280 178.583 176.300 0.004 0.000 0.992 25 D CA 1.584 55.590 54.000 0.011 0.000 0.833 25 D CB -0.243 40.560 40.800 0.005 0.000 0.954 25 D HN 0.316 nan 8.370 nan 0.000 0.455 26 A N 0.779 123.597 122.820 -0.005 0.000 1.892 26 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 26 A C 2.411 179.977 177.584 -0.029 0.000 1.188 26 A CA 1.259 53.285 52.037 -0.019 0.000 0.631 26 A CB -0.924 18.061 19.000 -0.026 0.000 0.822 26 A HN 0.242 nan 8.150 nan 0.000 0.447 27 L N -0.913 120.299 121.223 -0.019 0.000 2.046 27 L HA -0.154 4.185 4.340 -0.000 0.000 0.208 27 L C 2.877 179.760 176.870 0.022 0.000 1.077 27 L CA 1.393 56.217 54.840 -0.027 0.000 0.747 27 L CB -0.485 41.605 42.059 0.052 0.000 0.896 27 L HN 0.343 nan 8.230 nan 0.000 0.432 28 S N -0.901 114.825 115.700 0.044 0.000 2.387 28 S HA -0.240 4.230 4.470 -0.000 0.000 0.230 28 S C 1.984 176.597 174.600 0.021 0.000 1.035 28 S CA 1.215 59.442 58.200 0.045 0.000 1.014 28 S CB -0.165 63.055 63.200 0.034 0.000 0.836 28 S HN 0.382 nan 8.310 nan 0.000 0.466 29 Q N 0.447 120.249 119.800 0.002 0.000 2.050 29 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 29 Q C 2.185 178.174 176.000 -0.018 0.000 0.980 29 Q CA 1.156 56.954 55.803 -0.008 0.000 0.840 29 Q CB -0.441 28.288 28.738 -0.014 0.000 0.898 29 Q HN 0.512 nan 8.270 nan 0.000 0.424 30 M N 0.010 119.586 119.600 -0.041 0.000 2.149 30 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 30 M C 1.977 178.253 176.300 -0.041 0.000 1.064 30 M CA 1.245 56.505 55.300 -0.067 0.000 1.102 30 M CB -0.119 32.395 32.600 -0.144 0.000 1.369 30 M HN 0.039 nan 8.290 nan 0.000 0.408 31 V N 0.724 120.636 119.914 -0.003 0.000 2.407 31 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 31 V C 2.571 178.679 176.094 0.025 0.000 1.055 31 V CA 1.803 64.130 62.300 0.044 0.000 1.049 31 V CB -1.174 30.710 31.823 0.101 0.000 0.662 31 V HN 0.638 nan 8.190 nan 0.000 0.455 32 A N -1.072 121.758 122.820 0.015 0.000 2.119 32 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 32 A C 1.868 179.456 177.584 0.006 0.000 1.153 32 A CA 1.095 53.139 52.037 0.012 0.000 0.692 32 A CB -0.233 18.772 19.000 0.009 0.000 0.799 32 A HN 0.619 nan 8.150 nan 0.000 0.458 33 E N -0.313 119.886 120.200 -0.001 0.000 2.548 33 E HA 0.018 4.367 4.350 -0.000 0.000 0.206 33 E C 1.402 178.000 176.600 -0.004 0.000 1.005 33 E CA 0.511 56.909 56.400 -0.003 0.000 0.951 33 E CB 0.298 29.993 29.700 -0.008 0.000 1.035 33 E HN 0.707 nan 8.360 nan 0.000 0.470 34 S N 0.162 115.860 115.700 -0.004 0.000 2.428 34 S HA -0.100 4.370 4.470 -0.000 0.000 0.230 34 S C 1.519 176.118 174.600 -0.001 0.000 1.014 34 S CA 0.782 58.975 58.200 -0.012 0.000 0.957 34 S CB -0.268 62.925 63.200 -0.012 0.000 0.784 34 S HN 0.239 nan 8.310 nan 0.000 0.499 35 N N 1.715 120.420 118.700 0.009 0.000 2.120 35 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 35 N C 1.813 177.336 175.510 0.022 0.000 1.024 35 N CA 1.376 54.436 53.050 0.017 0.000 0.852 35 N CB -0.140 38.358 38.487 0.018 0.000 1.003 35 N HN 0.505 nan 8.380 nan 0.000 0.424 36 K N 0.918 121.329 120.400 0.019 0.000 2.026 36 K HA -0.164 4.155 4.320 -0.000 0.000 0.208 36 K C 2.122 178.742 176.600 0.035 0.000 1.048 36 K CA 0.872 57.174 56.287 0.025 0.000 0.929 36 K CB -0.163 32.349 32.500 0.019 0.000 0.713 36 K HN 0.157 nan 8.250 nan 0.000 0.439 37 R N 1.497 122.014 120.500 0.028 0.000 2.097 37 R HA -0.161 4.178 4.340 -0.000 0.000 0.236 37 R C 2.321 178.658 176.300 0.062 0.000 1.135 37 R CA 1.505 57.628 56.100 0.039 0.000 0.934 37 R CB -0.437 29.865 30.300 0.003 0.000 0.846 37 R HN 0.116 nan 8.270 nan 0.000 0.431 38 L N 0.751 122.003 121.223 0.048 0.000 2.013 38 L HA -0.264 4.075 4.340 -0.000 0.000 0.212 38 L C 2.282 179.209 176.870 0.095 0.000 1.073 38 L CA 1.548 56.441 54.840 0.088 0.000 0.753 38 L CB -0.714 41.387 42.059 0.071 0.000 0.890 38 L HN 0.333 nan 8.230 nan 0.000 0.432 39 D N -0.115 120.325 120.400 0.068 0.000 2.133 39 D HA -0.196 4.444 4.640 -0.000 0.000 0.192 39 D C 2.229 178.572 176.300 0.071 0.000 1.001 39 D CA 2.025 56.062 54.000 0.061 0.000 0.844 39 D CB -0.259 40.569 40.800 0.046 0.000 0.944 39 D HN 0.374 nan 8.370 nan 0.000 0.447 40 V N -0.597 119.364 119.914 0.079 0.000 2.295 40 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 40 V C 2.422 178.581 176.094 0.108 0.000 1.049 40 V CA 1.376 63.731 62.300 0.091 0.000 1.024 40 V CB -0.900 30.984 31.823 0.100 0.000 0.648 40 V HN 0.018 nan 8.190 nan 0.000 0.447 41 V N 1.852 121.845 119.914 0.131 0.000 2.255 41 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 41 V C 2.732 178.887 176.094 0.102 0.000 1.051 41 V CA 2.879 65.266 62.300 0.144 0.000 1.018 41 V CB -1.343 30.620 31.823 0.233 0.000 0.641 41 V HN 0.768 nan 8.190 nan 0.000 0.445 42 N N 0.151 118.910 118.700 0.098 0.000 2.104 42 N HA -0.203 4.537 4.740 -0.000 0.000 0.190 42 N C 1.959 177.501 175.510 0.053 0.000 1.024 42 N CA 1.815 54.907 53.050 0.069 0.000 0.853 42 N CB -0.189 38.338 38.487 0.066 0.000 1.008 42 N HN 0.397 nan 8.380 nan 0.000 0.424 43 R N -0.379 120.156 120.500 0.057 0.000 2.062 43 R HA 0.094 4.434 4.340 -0.000 0.000 0.229 43 R C 2.294 178.622 176.300 0.047 0.000 1.128 43 R CA 1.211 57.339 56.100 0.046 0.000 0.960 43 R CB -0.285 30.043 30.300 0.046 0.000 0.855 43 R HN 0.315 nan 8.270 nan 0.000 0.432 44 I N 0.211 120.819 120.570 0.064 0.000 2.142 44 I HA -0.277 3.892 4.170 -0.000 0.000 0.240 44 I C 2.167 178.311 176.117 0.045 0.000 1.078 44 I CA 1.468 62.810 61.300 0.071 0.000 1.343 44 I CB -0.516 37.552 38.000 0.112 0.000 1.046 44 I HN 0.164 nan 8.210 nan 0.000 0.405 45 T N 0.045 114.619 114.554 0.033 0.000 2.665 45 T HA -0.193 4.157 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 1.911 64.015 62.100 0.007 0.000 1.151 45 T CB -0.274 68.595 68.868 0.002 0.000 0.862 45 T HN 0.255 nan 8.240 nan 0.000 0.438 46 S N 1.312 117.023 115.700 0.018 0.000 2.500 46 S HA -0.005 4.465 4.470 -0.000 0.000 0.239 46 S C 1.206 175.814 174.600 0.013 0.000 0.989 46 S CA 0.685 58.893 58.200 0.014 0.000 0.951 46 S CB -0.256 62.955 63.200 0.019 0.000 0.759 46 S HN 0.554 nan 8.310 nan 0.000 0.523 47 N N -0.052 118.658 118.700 0.016 0.000 2.238 47 N HA 0.392 5.132 4.740 -0.000 0.000 0.235 47 N C 1.148 176.667 175.510 0.014 0.000 1.209 47 N CA 0.309 53.368 53.050 0.014 0.000 0.879 47 N CB 0.434 38.930 38.487 0.015 0.000 1.136 47 N HN 0.213 nan 8.380 nan 0.000 0.517 48 A N 0.644 123.470 122.820 0.010 0.000 1.892 48 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 48 A C 2.199 179.788 177.584 0.008 0.000 1.188 48 A CA 2.374 54.415 52.037 0.008 0.000 0.631 48 A CB -0.703 18.290 19.000 -0.011 0.000 0.822 48 A HN 0.408 nan 8.150 nan 0.000 0.447 49 S N -0.972 114.731 115.700 0.005 0.000 2.470 49 S HA -0.091 4.378 4.470 -0.000 0.000 0.225 49 S C 1.860 176.465 174.600 0.008 0.000 1.006 49 S CA 1.428 59.633 58.200 0.007 0.000 0.934 49 S CB -0.968 62.235 63.200 0.006 0.000 0.778 49 S HN 0.815 nan 8.310 nan 0.000 0.517 50 T N 1.075 115.633 114.554 0.007 0.000 2.896 50 T HA 0.145 4.495 4.350 -0.000 0.000 0.263 50 T C 1.774 176.474 174.700 0.000 0.000 1.050 50 T CA 0.643 62.745 62.100 0.004 0.000 1.140 50 T CB -0.836 68.034 68.868 0.003 0.000 0.877 50 T HN 0.340 nan 8.240 nan 0.000 0.457 51 I N 1.125 121.697 120.570 0.004 0.000 2.087 51 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 51 I C 2.744 178.860 176.117 -0.002 0.000 1.054 51 I CA 1.424 62.725 61.300 0.002 0.000 1.311 51 I CB -0.550 37.463 38.000 0.021 0.000 1.024 51 I HN 0.139 nan 8.210 nan 0.000 0.402 52 V N 0.751 120.670 119.914 0.007 0.000 2.237 52 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 52 V C 2.654 178.742 176.094 -0.010 0.000 1.046 52 V CA 2.356 64.658 62.300 0.004 0.000 1.007 52 V CB -0.857 30.975 31.823 0.015 0.000 0.638 52 V HN 0.661 nan 8.190 nan 0.000 0.445 53 S N 0.805 116.507 115.700 0.003 0.000 2.359 53 S HA -0.283 4.187 4.470 -0.000 0.000 0.224 53 S C 1.828 176.423 174.600 -0.007 0.000 1.035 53 S CA 1.916 60.122 58.200 0.011 0.000 1.018 53 S CB -0.830 62.383 63.200 0.022 0.000 0.876 53 S HN 0.611 nan 8.310 nan 0.000 0.448 54 N N 2.861 121.552 118.700 -0.014 0.000 2.069 54 N HA -0.006 4.734 4.740 -0.000 0.000 0.191 54 N C 2.068 177.542 175.510 -0.060 0.000 1.031 54 N CA 1.645 54.679 53.050 -0.026 0.000 0.852 54 N CB -1.107 37.365 38.487 -0.024 0.000 1.018 54 N HN 0.648 nan 8.380 nan 0.000 0.423 55 A N 1.035 123.811 122.820 -0.073 0.000 1.902 55 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 55 A C 2.402 179.863 177.584 -0.204 0.000 1.181 55 A CA 2.013 53.983 52.037 -0.110 0.000 0.623 55 A CB -0.870 18.079 19.000 -0.086 0.000 0.818 55 A HN 0.331 nan 8.150 nan 0.000 0.443 56 A N -0.143 122.547 122.820 -0.217 0.000 1.877 56 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 56 A C 2.251 179.504 177.584 -0.552 0.000 1.186 56 A CA 1.914 53.677 52.037 -0.456 0.000 0.620 56 A CB -0.550 18.328 19.000 -0.203 0.000 0.822 56 A HN 0.586 nan 8.150 nan 0.000 0.443 57 R N -0.375 120.033 120.500 -0.152 0.000 2.083 57 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 57 R C 2.478 178.757 176.300 -0.035 0.000 1.137 57 R CA 2.043 58.152 56.100 0.014 0.000 0.951 57 R CB -0.425 29.902 30.300 0.044 0.000 0.851 57 R HN 0.499 nan 8.270 nan 0.000 0.434 58 S N 0.254 115.897 115.700 -0.096 0.000 2.356 58 S HA -0.144 4.325 4.470 -0.000 0.000 0.223 58 S C 1.943 176.479 174.600 -0.107 0.000 1.032 58 S CA 1.237 59.391 58.200 -0.076 0.000 1.005 58 S CB -0.396 62.757 63.200 -0.078 0.000 0.867 58 S HN 0.391 nan 8.310 nan 0.000 0.449 59 L N 0.977 122.060 121.223 -0.234 0.000 2.013 59 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 59 L C 1.923 178.724 176.870 -0.116 0.000 1.073 59 L CA 2.146 56.837 54.840 -0.248 0.000 0.753 59 L CB -1.221 40.575 42.059 -0.439 0.000 0.890 59 L HN 0.359 nan 8.230 nan 0.000 0.432 60 F N 0.125 120.075 119.950 -0.000 0.000 2.186 60 F HA -0.030 4.497 4.527 -0.001 0.000 0.299 60 F C 2.582 178.383 175.800 0.001 0.000 1.090 60 F CA 0.824 58.826 58.000 0.002 0.000 1.307 60 F CB -1.718 37.287 39.000 0.008 0.000 1.019 60 F HN 0.220 nan 8.300 nan 0.000 0.489 61 A N -0.161 122.752 122.820 0.155 0.000 1.969 61 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 61 A C 2.150 179.769 177.584 0.059 0.000 1.169 61 A CA 1.575 53.666 52.037 0.090 0.000 0.635 61 A CB -0.658 18.375 19.000 0.055 0.000 0.810 61 A HN 0.424 nan 8.150 nan 0.000 0.445 62 E N -0.826 119.399 120.200 0.041 0.000 2.216 62 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 62 E C 0.448 177.070 176.600 0.037 0.000 0.988 62 E CA 0.602 57.016 56.400 0.024 0.000 0.834 62 E CB 0.068 29.769 29.700 0.001 0.000 0.772 62 E HN 0.648 nan 8.360 nan 0.000 0.479 63 Q N 0.257 120.098 119.800 0.069 0.000 2.943 63 Q HA 0.120 4.459 4.340 -0.000 0.000 0.327 63 Q C -2.084 173.975 176.000 0.098 0.000 0.937 63 Q CA -1.369 54.480 55.803 0.076 0.000 0.914 63 Q CB 1.280 30.061 28.738 0.071 0.000 1.339 63 Q HN 0.082 nan 8.270 nan 0.000 0.417 64 P HA -0.230 nan 4.420 nan 0.000 0.225 64 P C 1.143 178.458 177.300 0.024 0.000 1.148 64 P CA 1.045 64.176 63.100 0.052 0.000 0.779 64 P CB 0.316 32.034 31.700 0.030 0.000 0.780 65 Q N 0.204 120.018 119.800 0.024 0.000 2.291 65 Q HA -0.105 4.234 4.340 -0.000 0.000 0.206 65 Q C 2.000 178.005 176.000 0.008 0.000 0.976 65 Q CA 1.150 56.956 55.803 0.004 0.000 0.875 65 Q CB -1.398 27.343 28.738 0.005 0.000 0.927 65 Q HN 0.318 nan 8.270 nan 0.000 0.450 66 L N 0.758 122.006 121.223 0.041 0.000 2.217 66 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 66 L C 2.320 179.181 176.870 -0.014 0.000 1.107 66 L CA 1.032 55.903 54.840 0.051 0.000 0.783 66 L CB -0.214 41.941 42.059 0.160 0.000 0.919 66 L HN 0.304 nan 8.230 nan 0.000 0.442 67 I N -4.313 116.224 120.570 -0.056 0.000 4.288 67 I HA 0.351 4.520 4.170 -0.000 0.000 0.331 67 I C 1.173 177.263 176.117 -0.045 0.000 1.322 67 I CA -0.461 60.782 61.300 -0.095 0.000 1.149 67 I CB -0.068 37.791 38.000 -0.235 0.000 1.112 67 I HN -0.090 nan 8.210 nan 0.000 0.403 68 A N 3.024 125.800 122.820 -0.073 0.000 2.555 68 A HA 0.320 4.639 4.320 -0.000 0.000 0.233 68 A C -2.254 175.152 177.584 -0.297 0.000 1.060 68 A CA -0.595 51.357 52.037 -0.141 0.000 0.759 68 A CB -0.862 18.075 19.000 -0.105 0.000 0.995 68 A HN 0.150 nan 8.150 nan 0.000 0.506 69 P HA 0.254 nan 4.420 nan 0.000 0.265 69 P C 1.166 178.152 177.300 -0.523 0.000 1.187 69 P CA 1.739 64.103 63.100 -1.228 0.000 0.766 69 P CB 0.631 31.756 31.700 -0.958 0.000 0.820 70 G N 1.242 109.848 108.800 -0.323 0.000 2.299 70 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.237 70 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.237 70 G C 0.660 175.559 174.900 -0.002 0.000 1.027 70 G CA -0.081 44.972 45.100 -0.078 0.000 0.619 70 G HN 0.900 nan 8.290 nan 0.000 0.513 71 G N -0.407 108.388 108.800 -0.008 0.000 2.539 71 G HA2 0.424 4.383 3.960 -0.000 0.000 0.258 71 G HA3 0.424 4.383 3.960 -0.000 0.000 0.258 71 G C 0.758 175.701 174.900 0.071 0.000 1.202 71 G CA 0.507 45.623 45.100 0.027 0.000 0.851 71 G HN 0.338 nan 8.290 nan 0.000 0.556 72 N N 0.378 119.106 118.700 0.048 0.000 2.453 72 N HA -0.085 4.655 4.740 -0.000 0.000 0.183 72 N C 1.726 177.263 175.510 0.046 0.000 1.041 72 N CA 0.744 53.822 53.050 0.047 0.000 0.900 72 N CB 0.051 38.554 38.487 0.026 0.000 0.961 72 N HN 0.454 nan 8.380 nan 0.000 0.443 73 A N -0.324 122.517 122.820 0.035 0.000 2.500 73 A HA 0.090 4.409 4.320 -0.000 0.000 0.267 73 A C -0.215 177.344 177.584 -0.042 0.000 1.290 73 A CA -0.502 51.526 52.037 -0.016 0.000 0.928 73 A CB -0.187 18.775 19.000 -0.063 0.000 1.066 73 A HN 0.390 nan 8.150 nan 0.000 0.516 74 Y N 1.769 122.012 120.300 -0.094 0.000 2.320 74 Y HA 0.453 5.002 4.550 -0.000 0.000 0.324 74 Y C 0.573 176.437 175.900 -0.060 0.000 1.190 74 Y CA 0.444 58.490 58.100 -0.090 0.000 1.215 74 Y CB 0.711 39.129 38.460 -0.069 0.000 1.221 74 Y HN 0.839 nan 8.280 nan 0.000 0.486 75 T N 1.049 115.044 114.554 -0.931 0.000 0.541 75 T HA -0.169 4.181 4.350 -0.000 0.000 0.774 75 T C 0.273 174.790 174.700 -0.304 0.000 0.992 75 T CA 0.093 61.803 62.100 -0.650 0.000 4.077 75 T CB -1.675 66.914 68.868 -0.464 0.000 2.303 75 T HN 0.805 nan 8.240 nan 0.000 0.398 76 S N 0.925 116.493 115.700 -0.221 0.000 2.383 76 S HA -0.072 4.397 4.470 -0.000 0.000 0.227 76 S C 2.286 176.834 174.600 -0.086 0.000 1.026 76 S CA 1.669 59.793 58.200 -0.126 0.000 0.981 76 S CB -0.649 62.492 63.200 -0.098 0.000 0.818 76 S HN 1.119 nan 8.310 nan 0.000 0.472 77 T N 1.956 116.460 114.554 -0.084 0.000 2.699 77 T HA -0.143 4.206 4.350 -0.000 0.000 0.268 77 T C 1.911 176.592 174.700 -0.032 0.000 1.036 77 T CA 1.329 63.401 62.100 -0.047 0.000 1.147 77 T CB -0.139 68.706 68.868 -0.038 0.000 0.862 77 T HN 0.346 nan 8.240 nan 0.000 0.446 78 R N -0.411 120.057 120.500 -0.053 0.000 2.062 78 R HA 0.092 4.432 4.340 -0.000 0.000 0.226 78 R C 2.496 178.790 176.300 -0.010 0.000 1.125 78 R CA 1.422 57.509 56.100 -0.022 0.000 0.966 78 R CB -0.504 29.783 30.300 -0.022 0.000 0.861 78 R HN 0.376 nan 8.270 nan 0.000 0.433 79 M N 1.449 121.021 119.600 -0.047 0.000 2.082 79 M HA -0.156 4.324 4.480 -0.000 0.000 0.258 79 M C 2.152 178.469 176.300 0.028 0.000 1.069 79 M CA 1.958 57.242 55.300 -0.026 0.000 1.102 79 M CB -0.451 32.098 32.600 -0.084 0.000 1.336 79 M HN 0.144 nan 8.290 nan 0.000 0.404 80 A N -0.158 122.668 122.820 0.009 0.000 1.883 80 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 80 A C 2.432 180.042 177.584 0.044 0.000 1.186 80 A CA 2.563 54.614 52.037 0.024 0.000 0.624 80 A CB -1.630 17.374 19.000 0.007 0.000 0.822 80 A HN 0.723 nan 8.150 nan 0.000 0.444 81 A N -1.262 121.584 122.820 0.042 0.000 1.940 81 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 81 A C 2.420 180.056 177.584 0.087 0.000 1.176 81 A CA 1.847 53.920 52.037 0.061 0.000 0.631 81 A CB -1.370 17.666 19.000 0.060 0.000 0.814 81 A HN 0.898 nan 8.150 nan 0.000 0.446 82 C N -0.676 118.681 119.300 0.094 0.000 2.466 82 C HA 0.072 4.531 4.460 -0.000 0.000 0.278 82 C C 2.586 177.649 174.990 0.122 0.000 1.288 82 C CA 1.022 60.113 59.018 0.122 0.000 1.722 82 C CB -1.499 26.343 27.740 0.169 0.000 2.017 82 C HN 0.572 nan 8.230 nan 0.000 0.488 83 L N 0.593 121.889 121.223 0.121 0.000 2.093 83 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 83 L C 3.050 179.963 176.870 0.072 0.000 1.085 83 L CA 1.575 56.475 54.840 0.099 0.000 0.755 83 L CB -0.869 41.247 42.059 0.096 0.000 0.904 83 L HN 0.364 nan 8.230 nan 0.000 0.435 84 R N 0.422 120.964 120.500 0.069 0.000 2.105 84 R HA -0.196 4.143 4.340 -0.000 0.000 0.239 84 R C 1.694 178.037 176.300 0.072 0.000 1.135 84 R CA 2.012 58.147 56.100 0.059 0.000 0.967 84 R CB -0.192 30.140 30.300 0.055 0.000 0.861 84 R HN 0.340 nan 8.270 nan 0.000 0.442 85 D N -0.044 120.414 120.400 0.097 0.000 2.144 85 D HA -0.146 4.493 4.640 -0.000 0.000 0.200 85 D C 1.956 178.318 176.300 0.102 0.000 0.978 85 D CA 0.973 55.046 54.000 0.122 0.000 0.833 85 D CB -0.054 40.857 40.800 0.185 0.000 0.961 85 D HN 0.175 nan 8.370 nan 0.000 0.470 86 M N 0.228 119.877 119.600 0.081 0.000 2.086 86 M HA -0.136 4.343 4.480 -0.000 0.000 0.261 86 M C 2.175 178.508 176.300 0.054 0.000 1.067 86 M CA 1.259 56.596 55.300 0.063 0.000 1.116 86 M CB -0.824 31.799 32.600 0.039 0.000 1.348 86 M HN 0.124 nan 8.290 nan 0.000 0.407 87 E N 0.526 120.751 120.200 0.041 0.000 2.072 87 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 87 E C 2.046 178.642 176.600 -0.007 0.000 0.985 87 E CA 0.848 57.255 56.400 0.013 0.000 0.801 87 E CB 0.034 29.738 29.700 0.007 0.000 0.750 87 E HN 0.442 nan 8.360 nan 0.000 0.452 88 I N 0.779 121.367 120.570 0.031 0.000 2.163 88 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 88 I C 2.348 178.531 176.117 0.110 0.000 1.085 88 I CA 1.099 62.438 61.300 0.065 0.000 1.347 88 I CB -0.212 37.869 38.000 0.135 0.000 1.044 88 I HN 0.200 nan 8.210 nan 0.000 0.408 89 I N 0.016 120.646 120.570 0.100 0.000 2.208 89 I HA -0.313 3.856 4.170 -0.000 0.000 0.245 89 I C 2.482 178.593 176.117 -0.009 0.000 1.097 89 I CA 1.202 62.550 61.300 0.080 0.000 1.363 89 I CB -0.330 37.716 38.000 0.077 0.000 1.051 89 I HN 0.233 nan 8.210 nan 0.000 0.413 90 L N 0.995 122.209 121.223 -0.015 0.000 2.017 90 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 90 L C 2.646 179.402 176.870 -0.190 0.000 1.073 90 L CA 1.790 56.597 54.840 -0.055 0.000 0.745 90 L CB -0.629 41.445 42.059 0.024 0.000 0.894 90 L HN 0.098 nan 8.230 nan 0.000 0.432 91 R N -1.769 118.570 120.500 -0.268 0.000 2.094 91 R HA -0.262 4.078 4.340 -0.000 0.000 0.239 91 R C 2.309 178.065 176.300 -0.906 0.000 1.137 91 R CA 2.457 58.199 56.100 -0.596 0.000 0.943 91 R CB -0.645 29.264 30.300 -0.652 0.000 0.850 91 R HN 0.438 nan 8.270 nan 0.000 0.433 92 Y N -0.296 119.693 120.300 -0.519 0.000 2.293 92 Y HA -0.140 4.409 4.550 -0.000 0.000 0.291 92 Y C 2.277 178.008 175.900 -0.283 0.000 1.137 92 Y CA 1.076 58.959 58.100 -0.363 0.000 1.202 92 Y CB -0.202 38.171 38.460 -0.145 0.000 0.990 92 Y HN -0.084 nan 8.280 nan 0.000 0.537 93 V N -0.115 119.683 119.914 -0.194 0.000 2.287 93 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 93 V C 2.563 178.523 176.094 -0.225 0.000 1.053 93 V CA 2.508 64.621 62.300 -0.312 0.000 1.027 93 V CB -1.326 30.102 31.823 -0.659 0.000 0.646 93 V HN 0.648 nan 8.190 nan 0.000 0.447 94 T N -1.975 112.450 114.554 -0.214 0.000 2.746 94 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 94 T C 1.862 176.587 174.700 0.042 0.000 1.039 94 T CA 1.844 63.894 62.100 -0.083 0.000 1.142 94 T CB -0.604 68.213 68.868 -0.085 0.000 0.866 94 T HN 0.374 nan 8.240 nan 0.000 0.444 95 Y N 2.575 122.812 120.300 -0.104 0.000 2.069 95 Y HA -0.019 4.531 4.550 -0.000 0.000 0.278 95 Y C 3.264 179.141 175.900 -0.039 0.000 1.175 95 Y CA 0.339 58.396 58.100 -0.071 0.000 1.134 95 Y CB -1.698 36.704 38.460 -0.098 0.000 0.965 95 Y HN 0.390 nan 8.280 nan 0.000 0.498 96 A N 0.069 122.874 122.820 -0.024 0.000 1.873 96 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 96 A C 2.564 179.966 177.584 -0.303 0.000 1.193 96 A CA 2.640 54.444 52.037 -0.389 0.000 0.629 96 A CB -1.358 17.015 19.000 -1.044 0.000 0.826 96 A HN 0.256 nan 8.150 nan 0.000 0.447 97 V N -1.209 118.635 119.914 -0.118 0.000 2.278 97 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 97 V C 2.322 178.537 176.094 0.201 0.000 1.062 97 V CA 2.525 64.949 62.300 0.207 0.000 1.038 97 V CB -1.037 30.923 31.823 0.229 0.000 0.646 97 V HN 0.656 nan 8.190 nan 0.000 0.447 98 F N 1.233 121.217 119.950 0.057 0.000 2.113 98 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 98 F C 2.258 178.090 175.800 0.053 0.000 1.103 98 F CA 1.460 59.499 58.000 0.064 0.000 1.248 98 F CB -0.411 38.633 39.000 0.075 0.000 0.999 98 F HN 0.052 nan 8.300 nan 0.000 0.475 99 A N 0.107 123.086 122.820 0.264 0.000 2.066 99 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 99 A C 1.884 179.486 177.584 0.030 0.000 1.157 99 A CA 0.982 53.097 52.037 0.131 0.000 0.670 99 A CB -1.580 17.518 19.000 0.165 0.000 0.804 99 A HN 1.092 nan 8.150 nan 0.000 0.453 100 G N -0.935 107.895 108.800 0.051 0.000 2.246 100 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.273 100 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.273 100 G C -0.260 174.708 174.900 0.114 0.000 1.055 100 G CA 0.710 45.858 45.100 0.080 0.000 0.851 100 G HN 0.866 nan 8.290 nan 0.000 0.500 101 D N -2.263 118.203 120.400 0.110 0.000 2.836 101 D HA 0.629 5.269 4.640 -0.000 0.000 0.215 101 D C 0.790 177.107 176.300 0.028 0.000 1.255 101 D CA 0.384 54.459 54.000 0.125 0.000 0.822 101 D CB 0.461 41.340 40.800 0.133 0.000 1.656 101 D HN 0.529 nan 8.370 nan 0.000 0.511 102 A N 1.954 124.845 122.820 0.117 0.000 2.167 102 A HA 0.013 4.333 4.320 -0.000 0.000 0.214 102 A C 2.048 179.647 177.584 0.025 0.000 1.151 102 A CA 1.434 53.490 52.037 0.032 0.000 0.735 102 A CB -0.640 18.495 19.000 0.224 0.000 0.802 102 A HN 0.615 nan 8.150 nan 0.000 0.467 103 S N 0.021 115.772 115.700 0.085 0.000 2.368 103 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 103 S C 1.842 176.450 174.600 0.014 0.000 1.044 103 S CA 1.680 59.926 58.200 0.077 0.000 1.062 103 S CB -1.304 61.989 63.200 0.155 0.000 0.931 103 S HN 0.664 nan 8.310 nan 0.000 0.440 104 V N 1.514 121.440 119.914 0.021 0.000 2.324 104 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 104 V C 2.436 178.565 176.094 0.058 0.000 1.060 104 V CA 2.218 64.552 62.300 0.056 0.000 1.042 104 V CB -0.660 31.230 31.823 0.112 0.000 0.650 104 V HN 0.603 nan 8.190 nan 0.000 0.450 105 L N 0.126 121.369 121.223 0.034 0.000 2.027 105 L HA -0.071 4.269 4.340 -0.000 0.000 0.206 105 L C 2.478 179.285 176.870 -0.105 0.000 1.074 105 L CA 2.088 56.906 54.840 -0.037 0.000 0.745 105 L CB -1.000 41.027 42.059 -0.052 0.000 0.898 105 L HN 0.302 nan 8.230 nan 0.000 0.433 106 E N 0.327 120.498 120.200 -0.050 0.000 2.023 106 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 106 E C 1.953 178.507 176.600 -0.078 0.000 1.003 106 E CA 1.781 58.157 56.400 -0.041 0.000 0.809 106 E CB -0.467 29.237 29.700 0.006 0.000 0.755 106 E HN 0.590 nan 8.360 nan 0.000 0.449 107 D N -0.129 120.225 120.400 -0.076 0.000 2.123 107 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 107 D C 1.845 178.066 176.300 -0.131 0.000 0.976 107 D CA 0.920 54.868 54.000 -0.087 0.000 0.831 107 D CB -0.127 40.627 40.800 -0.077 0.000 0.974 107 D HN 0.118 nan 8.370 nan 0.000 0.469 108 R N -0.962 119.422 120.500 -0.194 0.000 2.334 108 R HA 0.226 4.566 4.340 -0.000 0.000 0.212 108 R C 1.423 177.427 176.300 -0.494 0.000 0.897 108 R CA -0.004 55.934 56.100 -0.269 0.000 1.056 108 R CB 0.542 30.746 30.300 -0.160 0.000 1.046 108 R HN 0.192 nan 8.270 nan 0.000 0.513 109 C N -0.930 118.059 119.300 -0.517 0.000 2.794 109 C HA 0.285 4.745 4.460 -0.000 0.000 0.443 109 C C 1.981 176.812 174.990 -0.265 0.000 1.484 109 C CA -0.197 58.505 59.018 -0.526 0.000 2.501 109 C CB -0.336 26.924 27.740 -0.801 0.000 2.715 109 C HN 0.326 nan 8.230 nan 0.000 0.570 110 L N 1.701 122.808 121.223 -0.194 0.000 2.095 110 L HA 0.082 4.422 4.340 -0.000 0.000 0.204 110 L C 1.155 177.968 176.870 -0.096 0.000 1.080 110 L CA 0.894 55.669 54.840 -0.109 0.000 0.759 110 L CB -0.854 41.169 42.059 -0.061 0.000 0.914 110 L HN 0.538 nan 8.230 nan 0.000 0.439 111 N N 0.818 119.461 118.700 -0.095 0.000 2.434 111 N HA -0.036 4.704 4.740 -0.000 0.000 0.268 111 N C 0.910 176.368 175.510 -0.087 0.000 1.256 111 N CA 1.089 54.095 53.050 -0.074 0.000 0.914 111 N CB 0.771 39.220 38.487 -0.064 0.000 1.088 111 N HN 0.412 nan 8.380 nan 0.000 0.478 112 G N 3.093 111.849 108.800 -0.074 0.000 2.213 112 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.236 112 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.236 112 G C 0.746 175.574 174.900 -0.119 0.000 0.991 112 G CA 0.294 45.345 45.100 -0.082 0.000 0.629 112 G HN 0.558 nan 8.290 nan 0.000 0.517 113 L N 1.297 122.429 121.223 -0.151 0.000 2.017 113 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 113 L C 2.775 179.506 176.870 -0.232 0.000 1.073 113 L CA 3.014 57.696 54.840 -0.263 0.000 0.745 113 L CB -0.624 41.289 42.059 -0.244 0.000 0.894 113 L HN 0.443 nan 8.230 nan 0.000 0.432 114 R N -0.589 119.870 120.500 -0.068 0.000 2.113 114 R HA -0.260 4.080 4.340 -0.000 0.000 0.244 114 R C 2.015 178.329 176.300 0.023 0.000 1.142 114 R CA 2.145 58.264 56.100 0.032 0.000 0.953 114 R CB -0.197 30.128 30.300 0.041 0.000 0.860 114 R HN 0.405 nan 8.270 nan 0.000 0.438 115 E N -0.323 119.863 120.200 -0.022 0.000 2.077 115 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 115 E C 2.012 178.594 176.600 -0.030 0.000 0.989 115 E CA 2.046 58.436 56.400 -0.016 0.000 0.800 115 E CB -0.392 29.292 29.700 -0.026 0.000 0.746 115 E HN 0.394 nan 8.360 nan 0.000 0.452 116 T N 0.420 114.912 114.554 -0.102 0.000 2.652 116 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 116 T C 1.472 176.151 174.700 -0.035 0.000 1.039 116 T CA 1.536 63.561 62.100 -0.126 0.000 1.153 116 T CB -0.549 68.165 68.868 -0.257 0.000 0.863 116 T HN 0.129 nan 8.240 nan 0.000 0.428 117 Y N 0.931 121.237 120.300 0.009 0.000 2.181 117 Y HA 0.001 4.551 4.550 -0.000 0.000 0.288 117 Y C 2.379 178.287 175.900 0.014 0.000 1.146 117 Y CA -0.287 57.822 58.100 0.014 0.000 1.164 117 Y CB -0.966 37.504 38.460 0.017 0.000 0.982 117 Y HN 0.073 nan 8.280 nan 0.000 0.515 118 L N -0.172 121.151 121.223 0.166 0.000 2.012 118 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 118 L C 2.419 179.334 176.870 0.075 0.000 1.073 118 L CA 2.214 57.113 54.840 0.099 0.000 0.748 118 L CB -1.605 40.493 42.059 0.065 0.000 0.891 118 L HN 0.235 nan 8.230 nan 0.000 0.431 119 A N -1.192 121.664 122.820 0.060 0.000 1.972 119 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 119 A C 2.319 179.936 177.584 0.054 0.000 1.169 119 A CA 1.416 53.479 52.037 0.044 0.000 0.635 119 A CB -0.421 18.594 19.000 0.025 0.000 0.810 119 A HN 0.470 nan 8.150 nan 0.000 0.446 120 L N -2.272 119.001 121.223 0.084 0.000 2.249 120 L HA 0.203 4.542 4.340 -0.000 0.000 0.207 120 L C 1.843 178.759 176.870 0.077 0.000 1.090 120 L CA 0.827 55.720 54.840 0.088 0.000 0.802 120 L CB 0.021 42.162 42.059 0.136 0.000 0.947 120 L HN 0.574 nan 8.230 nan 0.000 0.453 121 G N -0.571 108.278 108.800 0.081 0.000 2.179 121 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 121 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 121 G C 0.317 175.244 174.900 0.045 0.000 0.990 121 G CA 0.063 45.197 45.100 0.056 0.000 0.646 121 G HN 0.205 nan 8.290 nan 0.000 0.517 122 T N 3.673 118.263 114.554 0.060 0.000 2.834 122 T HA 0.472 4.822 4.350 -0.000 0.000 0.298 122 T C -2.062 172.582 174.700 -0.094 0.000 0.966 122 T CA -0.203 61.873 62.100 -0.040 0.000 1.141 122 T CB 1.610 70.406 68.868 -0.121 0.000 0.905 122 T HN 0.191 nan 8.240 nan 0.000 0.535 123 P HA 0.209 nan 4.420 nan 0.000 0.277 123 P C 1.221 178.429 177.300 -0.154 0.000 1.354 123 P CA -0.280 62.769 63.100 -0.084 0.000 0.891 123 P CB 0.596 32.270 31.700 -0.044 0.000 1.058 124 G N 4.149 112.881 108.800 -0.113 0.000 2.599 124 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.219 124 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.219 124 G C 1.647 176.521 174.900 -0.042 0.000 1.193 124 G CA 1.495 46.556 45.100 -0.066 0.000 0.778 124 G HN 0.520 nan 8.290 nan 0.000 0.589 125 S N 0.387 116.078 115.700 -0.016 0.000 2.389 125 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 125 S C 2.407 176.994 174.600 -0.022 0.000 1.052 125 S CA 2.204 60.400 58.200 -0.008 0.000 1.053 125 S CB -0.714 62.484 63.200 -0.003 0.000 0.886 125 S HN 0.313 nan 8.310 nan 0.000 0.456 126 S N 1.418 117.091 115.700 -0.044 0.000 2.355 126 S HA -0.025 4.444 4.470 -0.000 0.000 0.222 126 S C 2.061 176.624 174.600 -0.062 0.000 1.031 126 S CA 1.250 59.422 58.200 -0.046 0.000 0.993 126 S CB -0.693 62.484 63.200 -0.039 0.000 0.859 126 S HN 0.473 nan 8.310 nan 0.000 0.453 127 V N 2.429 122.282 119.914 -0.102 0.000 2.282 127 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 127 V C 2.674 178.760 176.094 -0.012 0.000 1.057 127 V CA 1.789 64.038 62.300 -0.085 0.000 1.032 127 V CB -1.409 30.325 31.823 -0.148 0.000 0.645 127 V HN 0.547 nan 8.190 nan 0.000 0.447 128 A N -0.278 122.546 122.820 0.005 0.000 1.986 128 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 128 A C 2.389 179.982 177.584 0.015 0.000 1.171 128 A CA 2.223 54.279 52.037 0.031 0.000 0.640 128 A CB -0.689 18.330 19.000 0.033 0.000 0.811 128 A HN 0.375 nan 8.150 nan 0.000 0.451 129 V N -0.348 119.559 119.914 -0.011 0.000 2.379 129 V HA -0.130 3.989 4.120 -0.000 0.000 0.245 129 V C 2.818 178.889 176.094 -0.039 0.000 1.044 129 V CA 1.778 64.063 62.300 -0.025 0.000 1.036 129 V CB -1.421 30.383 31.823 -0.033 0.000 0.664 129 V HN 0.604 nan 8.190 nan 0.000 0.453 130 G N 0.188 108.958 108.800 -0.050 0.000 2.459 130 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 130 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 130 G C 1.683 176.575 174.900 -0.013 0.000 1.183 130 G CA 1.351 46.411 45.100 -0.066 0.000 0.776 130 G HN 0.371 nan 8.290 nan 0.000 0.552 131 V N 1.648 121.586 119.914 0.039 0.000 2.392 131 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 131 V C 3.107 179.249 176.094 0.080 0.000 1.059 131 V CA 2.015 64.387 62.300 0.119 0.000 1.051 131 V CB -1.099 30.822 31.823 0.163 0.000 0.658 131 V HN 0.464 nan 8.190 nan 0.000 0.455 132 G N -0.534 108.279 108.800 0.021 0.000 2.408 132 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 132 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 132 G C 1.687 176.535 174.900 -0.086 0.000 1.150 132 G CA 0.679 45.763 45.100 -0.026 0.000 0.776 132 G HN 0.482 nan 8.290 nan 0.000 0.542 133 K N -0.449 119.907 120.400 -0.073 0.000 2.062 133 K HA 0.156 4.476 4.320 -0.000 0.000 0.205 133 K C 2.651 179.181 176.600 -0.117 0.000 1.051 133 K CA 0.719 56.950 56.287 -0.092 0.000 0.941 133 K CB -0.212 32.236 32.500 -0.086 0.000 0.719 133 K HN 0.237 nan 8.250 nan 0.000 0.440 134 M N 1.196 120.741 119.600 -0.092 0.000 2.082 134 M HA -0.246 4.234 4.480 -0.000 0.000 0.258 134 M C 2.381 178.458 176.300 -0.371 0.000 1.069 134 M CA 1.629 56.869 55.300 -0.101 0.000 1.102 134 M CB -0.339 32.306 32.600 0.075 0.000 1.336 134 M HN 0.072 nan 8.290 nan 0.000 0.404 135 K N 0.610 120.609 120.400 -0.667 0.000 2.059 135 K HA -0.241 4.078 4.320 -0.000 0.000 0.212 135 K C 1.702 177.959 176.600 -0.570 0.000 1.050 135 K CA 1.846 57.428 56.287 -1.176 0.000 0.927 135 K CB -0.190 31.863 32.500 -0.745 0.000 0.714 135 K HN 0.429 nan 8.250 nan 0.000 0.447 136 E N -0.534 119.479 120.200 -0.313 0.000 2.051 136 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 136 E C 1.936 178.441 176.600 -0.159 0.000 0.991 136 E CA 1.085 57.371 56.400 -0.189 0.000 0.799 136 E CB -0.091 29.533 29.700 -0.126 0.000 0.748 136 E HN 0.446 nan 8.360 nan 0.000 0.449 137 A N 1.270 124.000 122.820 -0.150 0.000 1.898 137 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 137 A C 2.338 179.869 177.584 -0.088 0.000 1.181 137 A CA 1.666 53.645 52.037 -0.096 0.000 0.620 137 A CB -0.653 18.303 19.000 -0.073 0.000 0.819 137 A HN 0.331 nan 8.150 nan 0.000 0.442 138 A N 0.126 122.867 122.820 -0.131 0.000 1.849 138 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 138 A C 2.186 179.740 177.584 -0.050 0.000 1.202 138 A CA 1.714 53.711 52.037 -0.066 0.000 0.629 138 A CB -0.900 18.059 19.000 -0.068 0.000 0.834 138 A HN 0.481 nan 8.150 nan 0.000 0.447 139 L N -0.819 120.342 121.223 -0.104 0.000 2.013 139 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 139 L C 3.140 179.990 176.870 -0.034 0.000 1.073 139 L CA 1.266 56.075 54.840 -0.053 0.000 0.753 139 L CB -0.744 41.267 42.059 -0.079 0.000 0.890 139 L HN 0.491 nan 8.230 nan 0.000 0.432 140 A N 0.253 123.044 122.820 -0.048 0.000 1.917 140 A HA -0.252 4.067 4.320 -0.000 0.000 0.219 140 A C 2.211 179.786 177.584 -0.015 0.000 1.182 140 A CA 2.025 54.043 52.037 -0.030 0.000 0.633 140 A CB -0.767 18.212 19.000 -0.036 0.000 0.819 140 A HN 0.388 nan 8.150 nan 0.000 0.448 141 I N -0.764 119.799 120.570 -0.011 0.000 2.252 141 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 141 I C 2.355 178.481 176.117 0.015 0.000 1.102 141 I CA 1.013 62.315 61.300 0.004 0.000 1.385 141 I CB -0.148 37.858 38.000 0.010 0.000 1.064 141 I HN 0.176 nan 8.210 nan 0.000 0.414 142 V N 0.920 120.846 119.914 0.021 0.000 2.295 142 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 142 V C 1.838 177.944 176.094 0.020 0.000 1.049 142 V CA 1.829 64.148 62.300 0.032 0.000 1.024 142 V CB -0.731 31.120 31.823 0.047 0.000 0.648 142 V HN 0.470 nan 8.190 nan 0.000 0.447 143 N N -0.136 118.570 118.700 0.010 0.000 2.521 143 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 143 N C 0.603 176.116 175.510 0.004 0.000 1.146 143 N CA 0.227 53.280 53.050 0.006 0.000 0.893 143 N CB -0.334 38.152 38.487 -0.002 0.000 0.975 143 N HN 0.461 nan 8.380 nan 0.000 0.451 144 D N 1.695 122.098 120.400 0.005 0.000 2.451 144 D HA 0.001 4.641 4.640 -0.000 0.000 0.254 144 D C -1.435 174.869 176.300 0.006 0.000 1.204 144 D CA -1.306 52.697 54.000 0.004 0.000 0.896 144 D CB 1.296 42.099 40.800 0.005 0.000 1.136 144 D HN 0.098 nan 8.370 nan 0.000 0.499 145 P HA 0.075 nan 4.420 nan 0.000 0.225 145 P C -0.227 177.077 177.300 0.006 0.000 1.156 145 P CA 0.167 63.270 63.100 0.005 0.000 0.787 145 P CB 0.131 31.833 31.700 0.003 0.000 0.802 146 A N 0.472 123.295 122.820 0.005 0.000 2.540 146 A HA 0.421 4.741 4.320 -0.000 0.000 0.239 146 A C 1.458 179.047 177.584 0.008 0.000 1.061 146 A CA 0.609 52.650 52.037 0.006 0.000 0.758 146 A CB -1.247 17.756 19.000 0.005 0.000 0.991 146 A HN 0.374 nan 8.150 nan 0.000 0.502 147 G N 0.708 109.513 108.800 0.008 0.000 2.176 147 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 147 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 147 G C -0.101 174.806 174.900 0.012 0.000 1.024 147 G CA 0.586 45.692 45.100 0.010 0.000 0.755 147 G HN 1.340 nan 8.290 nan 0.000 0.507 148 I N -0.694 119.883 120.570 0.011 0.000 2.918 148 I HA 0.386 4.556 4.170 -0.000 0.000 0.301 148 I C 0.166 176.290 176.117 0.011 0.000 1.312 148 I CA -0.832 60.476 61.300 0.013 0.000 1.007 148 I CB 1.769 39.779 38.000 0.015 0.000 1.281 148 I HN 0.014 nan 8.210 nan 0.000 0.440 149 T N 6.121 120.682 114.554 0.012 0.000 2.867 149 T HA 0.200 4.550 4.350 -0.000 0.000 0.297 149 T C -2.364 172.341 174.700 0.009 0.000 0.989 149 T CA -0.378 61.728 62.100 0.010 0.000 1.159 149 T CB -0.054 68.820 68.868 0.011 0.000 0.928 149 T HN 0.265 nan 8.240 nan 0.000 0.538 150 P HA 0.524 nan 4.420 nan 0.000 0.271 150 P C 0.204 177.508 177.300 0.006 0.000 1.216 150 P CA -0.064 63.040 63.100 0.007 0.000 0.776 150 P CB 0.744 32.447 31.700 0.005 0.000 0.881 151 G N 0.666 109.470 108.800 0.006 0.000 2.430 151 G HA2 0.376 4.336 3.960 -0.000 0.000 0.300 151 G HA3 0.376 4.336 3.960 -0.000 0.000 0.300 151 G C -2.031 172.872 174.900 0.005 0.000 1.330 151 G CA -0.595 44.508 45.100 0.005 0.000 0.813 151 G HN 0.487 nan 8.290 nan 0.000 0.487 152 D N -0.937 119.465 120.400 0.003 0.000 2.317 152 D HA 0.474 5.113 4.640 -0.000 0.000 0.234 152 D C 0.651 176.953 176.300 0.003 0.000 1.112 152 D CA -0.367 53.634 54.000 0.002 0.000 0.840 152 D CB 0.874 41.674 40.800 -0.000 0.000 1.078 152 D HN 0.336 nan 8.370 nan 0.000 0.486 153 C N 2.839 122.142 119.300 0.005 0.000 2.884 153 C HA 0.105 4.565 4.460 -0.000 0.000 0.287 153 C C 2.272 177.265 174.990 0.005 0.000 1.310 153 C CA 0.298 59.321 59.018 0.008 0.000 1.725 153 C CB -1.627 26.121 27.740 0.014 0.000 2.060 153 C HN 0.783 nan 8.230 nan 0.000 0.618 154 S N 1.727 117.427 115.700 -0.000 0.000 2.383 154 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 154 S C 2.011 176.606 174.600 -0.008 0.000 1.026 154 S CA 1.403 59.601 58.200 -0.004 0.000 0.981 154 S CB -0.324 62.873 63.200 -0.006 0.000 0.818 154 S HN 0.591 nan 8.310 nan 0.000 0.472 155 A N 1.671 124.485 122.820 -0.010 0.000 1.902 155 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 155 A C 2.234 179.807 177.584 -0.019 0.000 1.181 155 A CA 1.528 53.555 52.037 -0.017 0.000 0.623 155 A CB -0.884 18.106 19.000 -0.017 0.000 0.818 155 A HN 0.515 nan 8.150 nan 0.000 0.443 156 L N -0.248 120.972 121.223 -0.005 0.000 2.056 156 L HA -0.039 4.300 4.340 -0.000 0.000 0.207 156 L C 2.747 179.625 176.870 0.012 0.000 1.078 156 L CA 2.051 56.896 54.840 0.008 0.000 0.749 156 L CB -0.861 41.213 42.059 0.024 0.000 0.901 156 L HN 0.355 nan 8.230 nan 0.000 0.433 157 A N -1.841 120.986 122.820 0.012 0.000 1.940 157 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 157 A C 2.549 180.133 177.584 0.000 0.000 1.176 157 A CA 2.067 54.114 52.037 0.016 0.000 0.631 157 A CB -1.044 17.959 19.000 0.006 0.000 0.814 157 A HN 0.511 nan 8.150 nan 0.000 0.446 158 S N -1.042 114.646 115.700 -0.020 0.000 2.368 158 S HA -0.173 4.296 4.470 -0.000 0.000 0.224 158 S C 2.035 176.585 174.600 -0.083 0.000 1.029 158 S CA 1.474 59.651 58.200 -0.039 0.000 0.988 158 S CB -0.317 62.859 63.200 -0.039 0.000 0.838 158 S HN 0.678 nan 8.310 nan 0.000 0.462 159 E N 0.284 120.415 120.200 -0.115 0.000 2.058 159 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 159 E C 1.994 178.379 176.600 -0.360 0.000 0.997 159 E CA 1.554 57.794 56.400 -0.266 0.000 0.801 159 E CB -0.245 29.340 29.700 -0.191 0.000 0.746 159 E HN 0.605 nan 8.360 nan 0.000 0.450 160 I N 0.947 121.472 120.570 -0.075 0.000 2.226 160 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 160 I C 2.614 178.865 176.117 0.223 0.000 1.100 160 I CA 1.073 62.456 61.300 0.138 0.000 1.374 160 I CB -0.371 37.770 38.000 0.234 0.000 1.057 160 I HN 0.171 nan 8.210 nan 0.000 0.413 161 A N 0.518 123.412 122.820 0.122 0.000 1.883 161 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 161 A C 2.648 180.304 177.584 0.119 0.000 1.186 161 A CA 2.593 54.710 52.037 0.134 0.000 0.624 161 A CB -1.331 17.688 19.000 0.031 0.000 0.822 161 A HN 0.500 nan 8.150 nan 0.000 0.444 162 S N -0.973 114.706 115.700 -0.034 0.000 2.372 162 S HA -0.242 4.227 4.470 -0.000 0.000 0.227 162 S C 1.914 176.512 174.600 -0.003 0.000 1.044 162 S CA 2.001 60.148 58.200 -0.088 0.000 1.050 162 S CB -0.751 nan 63.200 nan 0.000 0.901 162 S HN 0.562 nan 8.310 nan 0.000 0.447 163 Y N 0.223 120.568 120.300 0.074 0.000 2.114 163 Y HA -0.017 4.532 4.550 -0.000 0.000 0.284 163 Y C 2.225 178.114 175.900 -0.017 0.000 1.143 163 Y CA 0.579 58.677 58.100 -0.005 0.000 1.135 163 Y CB -1.315 37.097 38.460 -0.079 0.000 0.980 163 Y HN 0.337 nan 8.280 nan 0.000 0.499 164 F N 0.640 120.698 119.950 0.179 0.000 2.087 164 F HA -0.276 4.251 4.527 -0.000 0.000 0.299 164 F C 2.163 178.009 175.800 0.076 0.000 1.100 164 F CA 1.912 59.975 58.000 0.106 0.000 1.226 164 F CB -0.583 38.457 39.000 0.068 0.000 0.983 164 F HN 0.067 nan 8.300 nan 0.000 0.479 165 D N -0.453 120.091 120.400 0.240 0.000 2.178 165 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 165 D C 2.359 178.726 176.300 0.112 0.000 0.980 165 D CA 0.937 55.022 54.000 0.142 0.000 0.842 165 D CB -0.303 40.553 40.800 0.092 0.000 0.948 165 D HN 0.222 nan 8.370 nan 0.000 0.472 166 R N 0.526 121.095 120.500 0.116 0.000 2.081 166 R HA -0.042 4.297 4.340 -0.000 0.000 0.235 166 R C 2.284 178.633 176.300 0.082 0.000 1.131 166 R CA 1.367 57.524 56.100 0.095 0.000 0.960 166 R CB -0.222 30.145 30.300 0.113 0.000 0.856 166 R HN 0.091 nan 8.270 nan 0.000 0.436 167 A N 0.782 123.655 122.820 0.088 0.000 1.877 167 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 167 A C 2.686 180.325 177.584 0.091 0.000 1.186 167 A CA 1.774 53.854 52.037 0.072 0.000 0.620 167 A CB -1.355 17.678 19.000 0.055 0.000 0.822 167 A HN 0.705 nan 8.150 nan 0.000 0.443 168 C N -0.447 118.918 119.300 0.109 0.000 2.429 168 C HA 0.237 4.697 4.460 -0.000 0.000 0.277 168 C C 3.028 178.063 174.990 0.076 0.000 1.262 168 C CA 2.242 61.317 59.018 0.095 0.000 1.733 168 C CB -1.324 26.473 27.740 0.094 0.000 2.010 168 C HN 0.678 nan 8.230 nan 0.000 0.483 169 A N 0.226 123.088 122.820 0.070 0.000 1.972 169 A HA 0.257 4.577 4.320 -0.000 0.000 0.219 169 A C 2.493 180.110 177.584 0.055 0.000 1.169 169 A CA 2.224 54.295 52.037 0.056 0.000 0.635 169 A CB -0.804 18.227 19.000 0.051 0.000 0.810 169 A HN 1.344 nan 8.150 nan 0.000 0.446 170 A N -0.559 122.296 122.820 0.058 0.000 2.206 170 A HA 0.260 4.580 4.320 -0.000 0.000 0.211 170 A C 1.786 179.410 177.584 0.067 0.000 1.158 170 A CA 1.497 53.563 52.037 0.049 0.000 0.761 170 A CB -0.474 18.546 19.000 0.033 0.000 0.801 170 A HN 1.159 nan 8.150 nan 0.000 0.473 171 V N -5.105 114.867 119.914 0.097 0.000 3.562 171 V HA 0.242 4.362 4.120 -0.000 0.000 0.270 171 V C 0.976 177.135 176.094 0.109 0.000 1.418 171 V CA 0.341 62.732 62.300 0.151 0.000 1.033 171 V CB -0.475 31.492 31.823 0.239 0.000 0.820 171 V HN 0.148 nan 8.190 nan 0.000 0.441 172 S N 0.000 115.744 115.700 0.073 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 0.050 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