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 3htj_1_A DATA FIRST_RESID 5 DATA SEQUENCE HDPERRQRII DAAIRVVGQK GIAGLSHRTV AAEADVPLGS TTYHFATLDD DATA SEQUENCE LMVAALRQAN EGFARVVAAH PALSDPEADL SGELARVLGE WLGGDRTGVE DATA SEQUENCE LEYELYLAAL RRPALRPVAA EWAEGVGALL AARTDPTTAR ALVAVLDGIC DATA SEQUENCE LQVLLTDTPY DEEYAREVLT RLI 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.443 175.328 0.192 0.000 0.993 5 H CA 0.000 56.113 56.048 0.109 0.000 1.023 5 H CB 0.000 29.815 29.762 0.088 0.000 1.292 6 D N 0.444 120.941 120.400 0.163 0.000 2.772 6 D HA -0.129 4.508 4.640 -0.006 0.000 0.233 6 D C -0.297 176.140 176.300 0.228 0.000 1.143 6 D CA 1.160 55.289 54.000 0.216 0.000 0.700 6 D CB -0.836 40.150 40.800 0.310 0.000 1.076 6 D HN 0.530 nan 8.370 nan 0.000 0.430 7 P HA -0.232 nan 4.420 nan 0.000 0.215 7 P C 1.435 178.749 177.300 0.023 0.000 1.153 7 P CA 1.867 65.010 63.100 0.072 0.000 0.853 7 P CB 0.011 31.746 31.700 0.059 0.000 0.788 8 E N 1.235 121.450 120.200 0.025 0.000 2.106 8 E HA -0.207 4.140 4.350 -0.006 0.000 0.192 8 E C 2.240 178.835 176.600 -0.007 0.000 0.984 8 E CA 1.015 57.422 56.400 0.011 0.000 0.806 8 E CB -0.983 28.727 29.700 0.017 0.000 0.750 8 E HN 0.196 nan 8.360 nan 0.000 0.458 9 R N 0.992 121.484 120.500 -0.013 0.000 2.081 9 R HA -0.039 4.298 4.340 -0.006 0.000 0.235 9 R C 2.753 178.981 176.300 -0.120 0.000 1.131 9 R CA 1.600 57.682 56.100 -0.029 0.000 0.960 9 R CB -0.214 30.104 30.300 0.029 0.000 0.856 9 R HN 0.133 nan 8.270 nan 0.000 0.436 10 R N -0.048 120.283 120.500 -0.281 0.000 2.148 10 R HA -0.173 4.163 4.340 -0.006 0.000 0.227 10 R C 2.062 178.346 176.300 -0.028 0.000 1.103 10 R CA 1.726 57.631 56.100 -0.324 0.000 0.983 10 R CB -0.031 30.025 30.300 -0.408 0.000 0.874 10 R HN 0.212 nan 8.270 nan 0.000 0.451 11 Q N 1.324 121.115 119.800 -0.016 0.000 2.046 11 Q HA -0.155 4.182 4.340 -0.006 0.000 0.200 11 Q C 1.857 177.863 176.000 0.010 0.000 0.975 11 Q CA 2.029 57.842 55.803 0.017 0.000 0.836 11 Q CB -0.126 28.620 28.738 0.014 0.000 0.896 11 Q HN 0.453 nan 8.270 nan 0.000 0.428 12 R N -0.279 120.221 120.500 0.001 0.000 2.285 12 R HA 0.015 4.351 4.340 -0.006 0.000 0.213 12 R C 1.952 178.252 176.300 0.001 0.000 1.068 12 R CA 1.140 57.242 56.100 0.002 0.000 1.004 12 R CB -0.448 29.855 30.300 0.005 0.000 0.873 12 R HN 0.315 nan 8.270 nan 0.000 0.467 13 I N 1.196 121.771 120.570 0.008 0.000 2.277 13 I HA -0.165 4.002 4.170 -0.006 0.000 0.243 13 I C 2.260 178.338 176.117 -0.064 0.000 1.094 13 I CA 1.153 62.462 61.300 0.014 0.000 1.393 13 I CB -0.088 37.985 38.000 0.121 0.000 1.078 13 I HN 0.061 nan 8.210 nan 0.000 0.417 14 I N 0.632 121.163 120.570 -0.065 0.000 2.493 14 I HA -0.244 3.923 4.170 -0.006 0.000 0.254 14 I C 1.741 177.815 176.117 -0.072 0.000 1.160 14 I CA 1.014 62.237 61.300 -0.128 0.000 1.445 14 I CB -0.376 37.587 38.000 -0.061 0.000 1.086 14 I HN 0.226 nan 8.210 nan 0.000 0.433 15 D N 1.090 121.469 120.400 -0.034 0.000 2.183 15 D HA -0.077 4.560 4.640 -0.006 0.000 0.203 15 D C 2.233 178.518 176.300 -0.025 0.000 0.969 15 D CA 1.321 55.309 54.000 -0.020 0.000 0.842 15 D CB 0.054 40.850 40.800 -0.006 0.000 0.957 15 D HN 0.327 nan 8.370 nan 0.000 0.484 16 A N 0.822 123.622 122.820 -0.032 0.000 1.970 16 A HA 0.163 4.480 4.320 -0.006 0.000 0.216 16 A C 2.261 179.817 177.584 -0.046 0.000 1.170 16 A CA 1.393 53.412 52.037 -0.029 0.000 0.645 16 A CB -0.417 18.570 19.000 -0.021 0.000 0.816 16 A HN 0.186 nan 8.150 nan 0.000 0.447 17 A N 0.262 123.035 122.820 -0.080 0.000 1.978 17 A HA -0.097 4.219 4.320 -0.006 0.000 0.220 17 A C 2.050 179.595 177.584 -0.066 0.000 1.170 17 A CA 1.586 53.561 52.037 -0.103 0.000 0.636 17 A CB -0.584 18.308 19.000 -0.180 0.000 0.810 17 A HN 0.518 nan 8.150 nan 0.000 0.448 18 I N -1.512 119.029 120.570 -0.047 0.000 2.233 18 I HA -0.186 3.980 4.170 -0.006 0.000 0.243 18 I C 2.731 178.844 176.117 -0.007 0.000 1.093 18 I CA 1.064 62.354 61.300 -0.017 0.000 1.380 18 I CB -0.386 37.611 38.000 -0.004 0.000 1.067 18 I HN 0.236 nan 8.210 nan 0.000 0.413 19 R N 0.535 121.029 120.500 -0.010 0.000 2.083 19 R HA -0.149 4.188 4.340 -0.006 0.000 0.237 19 R C 2.366 178.662 176.300 -0.007 0.000 1.137 19 R CA 1.554 57.651 56.100 -0.004 0.000 0.951 19 R CB -0.472 29.825 30.300 -0.005 0.000 0.851 19 R HN 0.195 nan 8.270 nan 0.000 0.434 20 V N 0.279 120.183 119.914 -0.016 0.000 2.255 20 V HA -0.237 3.879 4.120 -0.006 0.000 0.247 20 V C 2.272 178.358 176.094 -0.013 0.000 1.051 20 V CA 1.805 64.094 62.300 -0.018 0.000 1.018 20 V CB -0.374 31.431 31.823 -0.031 0.000 0.641 20 V HN 0.163 nan 8.190 nan 0.000 0.445 21 V N 0.846 120.752 119.914 -0.014 0.000 2.626 21 V HA -0.130 3.987 4.120 -0.006 0.000 0.252 21 V C 2.499 178.599 176.094 0.009 0.000 1.067 21 V CA 1.917 64.215 62.300 -0.002 0.000 1.081 21 V CB -1.202 30.622 31.823 0.001 0.000 0.686 21 V HN 0.626 nan 8.190 nan 0.000 0.468 22 G N -1.257 107.549 108.800 0.010 0.000 2.430 22 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.216 22 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.216 22 G C 1.478 176.382 174.900 0.007 0.000 1.146 22 G CA 0.753 45.862 45.100 0.015 0.000 0.793 22 G HN 0.537 nan 8.290 nan 0.000 0.537 23 Q N -1.223 118.578 119.800 0.002 0.000 2.280 23 Q HA 0.188 4.524 4.340 -0.006 0.000 0.228 23 Q C 1.361 177.359 176.000 -0.002 0.000 0.857 23 Q CA 0.143 55.946 55.803 -0.000 0.000 0.939 23 Q CB 0.385 29.122 28.738 -0.000 0.000 1.114 23 Q HN 0.106 nan 8.270 nan 0.000 0.514 24 K N -0.587 119.811 120.400 -0.003 0.000 2.517 24 K HA 0.270 4.587 4.320 -0.006 0.000 0.210 24 K C 0.407 177.005 176.600 -0.004 0.000 1.166 24 K CA 0.664 56.949 56.287 -0.004 0.000 1.030 24 K CB 1.365 33.862 32.500 -0.005 0.000 0.974 24 K HN 0.280 nan 8.250 nan 0.000 0.585 25 G N 1.964 110.764 108.800 -0.001 0.000 2.697 25 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.240 25 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.240 25 G C 0.844 175.741 174.900 -0.004 0.000 1.346 25 G CA -0.019 45.081 45.100 0.001 0.000 0.887 25 G HN 0.096 nan 8.290 nan 0.000 0.569 26 I N 1.066 121.634 120.570 -0.003 0.000 2.500 26 I HA -0.057 4.110 4.170 -0.006 0.000 0.252 26 I C 3.221 179.331 176.117 -0.011 0.000 1.142 26 I CA 1.553 62.847 61.300 -0.009 0.000 1.451 26 I CB -0.736 37.260 38.000 -0.006 0.000 1.093 26 I HN 0.748 nan 8.210 nan 0.000 0.430 27 A N 0.973 123.788 122.820 -0.007 0.000 1.915 27 A HA -0.214 4.103 4.320 -0.006 0.000 0.220 27 A C 1.988 179.568 177.584 -0.006 0.000 1.198 27 A CA 2.157 54.191 52.037 -0.006 0.000 0.647 27 A CB -1.239 17.758 19.000 -0.005 0.000 0.825 27 A HN 0.481 nan 8.150 nan 0.000 0.456 28 G N -1.137 107.659 108.800 -0.008 0.000 4.294 28 G HA2 0.466 4.422 3.960 -0.006 0.000 0.301 28 G HA3 0.466 4.422 3.960 -0.006 0.000 0.301 28 G C -0.295 174.596 174.900 -0.016 0.000 1.321 28 G CA -0.181 44.915 45.100 -0.008 0.000 1.190 28 G HN 0.347 nan 8.290 nan 0.000 0.600 29 L N 1.608 122.817 121.223 -0.023 0.000 2.349 29 L HA 0.817 5.153 4.340 -0.006 0.000 0.278 29 L C -0.701 176.135 176.870 -0.055 0.000 0.996 29 L CA -0.262 54.552 54.840 -0.045 0.000 0.825 29 L CB 1.453 43.481 42.059 -0.050 0.000 1.243 29 L HN 0.275 nan 8.230 nan 0.000 0.412 30 S N 1.345 116.999 115.700 -0.076 0.000 2.627 30 S HA 0.316 4.783 4.470 -0.006 0.000 0.268 30 S C 0.457 174.988 174.600 -0.114 0.000 1.130 30 S CA -0.631 57.519 58.200 -0.085 0.000 0.819 30 S CB 0.960 64.167 63.200 0.011 0.000 1.100 30 S HN 0.720 nan 8.310 nan 0.000 0.465 31 H N 0.897 119.986 119.070 0.031 0.000 2.319 31 H HA -0.033 4.520 4.556 -0.006 0.000 0.297 31 H C 2.322 177.675 175.328 0.040 0.000 1.097 31 H CA 2.471 58.547 56.048 0.047 0.000 1.285 31 H CB -0.091 29.710 29.762 0.064 0.000 1.368 31 H HN 0.605 nan 8.280 nan 0.000 0.495 32 R N 0.226 120.810 120.500 0.140 0.000 2.080 32 R HA -0.166 4.170 4.340 -0.006 0.000 0.236 32 R C 1.925 178.255 176.300 0.050 0.000 1.137 32 R CA 2.148 58.299 56.100 0.086 0.000 0.943 32 R CB -0.461 29.879 30.300 0.066 0.000 0.846 32 R HN 0.297 nan 8.270 nan 0.000 0.431 33 T N 1.058 115.628 114.554 0.027 0.000 2.665 33 T HA -0.160 4.187 4.350 -0.006 0.000 0.268 33 T C 1.848 176.547 174.700 -0.002 0.000 1.035 33 T CA 1.979 64.083 62.100 0.006 0.000 1.151 33 T CB -0.357 68.505 68.868 -0.009 0.000 0.862 33 T HN 0.382 nan 8.240 nan 0.000 0.438 34 V N 0.790 120.693 119.914 -0.018 0.000 2.379 34 V HA 0.070 4.187 4.120 -0.006 0.000 0.245 34 V C 2.718 178.821 176.094 0.015 0.000 1.044 34 V CA 1.329 63.614 62.300 -0.024 0.000 1.036 34 V CB -1.605 30.175 31.823 -0.072 0.000 0.664 34 V HN 0.428 nan 8.190 nan 0.000 0.453 35 A N 0.906 123.755 122.820 0.048 0.000 1.940 35 A HA 0.015 4.332 4.320 -0.006 0.000 0.219 35 A C 2.456 180.069 177.584 0.048 0.000 1.176 35 A CA 2.489 54.568 52.037 0.070 0.000 0.631 35 A CB -1.053 18.007 19.000 0.100 0.000 0.814 35 A HN 0.968 nan 8.150 nan 0.000 0.446 36 A N -0.602 122.240 122.820 0.037 0.000 1.969 36 A HA -0.049 4.268 4.320 -0.006 0.000 0.218 36 A C 1.947 179.543 177.584 0.020 0.000 1.169 36 A CA 1.941 53.995 52.037 0.028 0.000 0.635 36 A CB -0.340 18.674 19.000 0.024 0.000 0.810 36 A HN 0.586 nan 8.150 nan 0.000 0.445 37 E N 0.237 120.445 120.200 0.015 0.000 2.016 37 E HA 0.044 4.391 4.350 -0.006 0.000 0.190 37 E C 1.993 178.599 176.600 0.010 0.000 0.985 37 E CA 1.424 57.829 56.400 0.008 0.000 0.802 37 E CB -0.450 29.249 29.700 -0.001 0.000 0.762 37 E HN 0.393 nan 8.360 nan 0.000 0.448 38 A N 0.314 123.142 122.820 0.013 0.000 2.070 38 A HA -0.102 4.214 4.320 -0.006 0.000 0.220 38 A C 0.936 178.533 177.584 0.022 0.000 1.159 38 A CA 1.541 53.588 52.037 0.016 0.000 0.656 38 A CB -0.489 18.524 19.000 0.022 0.000 0.800 38 A HN 0.508 nan 8.150 nan 0.000 0.453 39 D N -2.306 118.109 120.400 0.025 0.000 3.017 39 D HA -0.139 4.498 4.640 -0.006 0.000 0.220 39 D C 0.165 176.485 176.300 0.033 0.000 1.141 39 D CA 0.941 54.957 54.000 0.026 0.000 0.848 39 D CB -2.119 38.693 40.800 0.020 0.000 1.102 39 D HN 0.912 nan 8.370 nan 0.000 0.427 40 V N -4.327 115.614 119.914 0.045 0.000 3.262 40 V HA 0.701 4.817 4.120 -0.006 0.000 0.313 40 V C -0.944 175.187 176.094 0.061 0.000 1.070 40 V CA -0.957 61.377 62.300 0.057 0.000 1.049 40 V CB 0.559 32.429 31.823 0.079 0.000 1.157 40 V HN -0.177 nan 8.190 nan 0.000 0.454 41 P HA 0.014 nan 4.420 nan 0.000 0.202 41 P C 0.756 178.101 177.300 0.075 0.000 1.171 41 P CA 1.802 64.936 63.100 0.058 0.000 0.925 41 P CB 0.054 31.783 31.700 0.049 0.000 0.760 42 L N -5.454 115.828 121.223 0.098 0.000 1.298 42 L HA 0.153 4.490 4.340 -0.006 0.000 0.107 42 L C 1.616 178.563 176.870 0.129 0.000 1.382 42 L CA 1.351 56.263 54.840 0.121 0.000 1.213 42 L CB -1.364 40.749 42.059 0.089 0.000 2.496 42 L HN 0.053 nan 8.230 nan 0.000 0.468 43 G N -0.492 108.363 108.800 0.091 0.000 2.559 43 G HA2 -0.099 3.858 3.960 -0.006 0.000 0.216 43 G HA3 -0.099 3.858 3.960 -0.006 0.000 0.216 43 G C 1.367 176.360 174.900 0.155 0.000 1.126 43 G CA 1.112 46.263 45.100 0.086 0.000 0.778 43 G HN 0.389 nan 8.290 nan 0.000 0.543 44 S N 0.485 116.292 115.700 0.178 0.000 2.388 44 S HA -0.118 4.349 4.470 -0.006 0.000 0.223 44 S C 2.749 177.618 174.600 0.448 0.000 1.034 44 S CA 1.979 60.345 58.200 0.276 0.000 0.963 44 S CB -0.481 62.839 63.200 0.199 0.000 0.827 44 S HN 0.541 nan 8.310 nan 0.000 0.481 45 T N -1.130 113.636 114.554 0.353 0.000 2.821 45 T HA -0.047 4.300 4.350 -0.006 0.000 0.267 45 T C 1.752 176.768 174.700 0.526 0.000 1.046 45 T CA 1.835 64.201 62.100 0.443 0.000 1.139 45 T CB -1.089 68.005 68.868 0.377 0.000 0.871 45 T HN 0.357 nan 8.240 nan 0.000 0.454 46 T N 0.482 115.221 114.554 0.308 0.000 3.014 46 T HA 0.086 4.433 4.350 -0.006 0.000 0.263 46 T C 1.387 176.153 174.700 0.110 0.000 1.078 46 T CA 0.632 62.781 62.100 0.080 0.000 1.135 46 T CB -0.485 68.284 68.868 -0.165 0.000 0.895 46 T HN 0.530 nan 8.240 nan 0.000 0.480 47 Y N 1.885 122.207 120.300 0.037 0.000 2.181 47 Y HA -0.211 4.336 4.550 -0.006 0.000 0.288 47 Y C 2.373 178.143 175.900 -0.218 0.000 1.146 47 Y CA 1.434 59.473 58.100 -0.102 0.000 1.164 47 Y CB -0.319 38.045 38.460 -0.159 0.000 0.982 47 Y HN 0.364 nan 8.280 nan 0.000 0.515 48 H N -2.020 116.959 119.070 -0.150 0.000 2.431 48 H HA 0.100 4.653 4.556 -0.006 0.000 0.295 48 H C -0.333 174.489 175.328 -0.843 0.000 1.038 48 H CA 0.805 56.537 56.048 -0.527 0.000 1.360 48 H CB 0.036 29.582 29.762 -0.361 0.000 1.433 48 H HN 0.184 nan 8.280 nan 0.000 0.536 49 F N 0.197 120.236 119.950 0.149 0.000 2.532 49 F HA 0.426 4.950 4.527 -0.005 0.000 0.365 49 F C 1.061 176.948 175.800 0.146 0.000 1.112 49 F CA -0.518 57.560 58.000 0.130 0.000 1.082 49 F CB 1.112 40.203 39.000 0.152 0.000 1.319 49 F HN -0.029 nan 8.300 nan 0.000 0.457 50 A N 1.620 124.507 122.820 0.112 0.000 1.869 50 A HA -0.135 4.181 4.320 -0.006 0.000 0.218 50 A C 1.376 179.040 177.584 0.134 0.000 1.203 50 A CA 2.283 54.356 52.037 0.060 0.000 0.638 50 A CB -0.968 18.035 19.000 0.006 0.000 0.831 50 A HN 0.585 nan 8.150 nan 0.000 0.450 51 T N -3.776 110.883 114.554 0.175 0.000 2.944 51 T HA 0.543 4.890 4.350 -0.006 0.000 0.284 51 T C 0.830 175.675 174.700 0.242 0.000 1.010 51 T CA -0.415 61.797 62.100 0.187 0.000 1.025 51 T CB 1.334 70.269 68.868 0.112 0.000 1.079 51 T HN 0.014 nan 8.240 nan 0.000 0.516 52 L N 0.685 122.023 121.223 0.192 0.000 2.027 52 L HA 0.005 4.341 4.340 -0.006 0.000 0.206 52 L C 2.097 178.992 176.870 0.042 0.000 1.074 52 L CA 1.773 56.655 54.840 0.070 0.000 0.745 52 L CB -0.850 41.231 42.059 0.036 0.000 0.898 52 L HN 0.698 nan 8.230 nan 0.000 0.433 53 D N -0.268 120.169 120.400 0.061 0.000 2.203 53 D HA -0.220 4.417 4.640 -0.006 0.000 0.199 53 D C 1.762 178.106 176.300 0.073 0.000 0.997 53 D CA 1.308 55.338 54.000 0.051 0.000 0.863 53 D CB -0.140 40.692 40.800 0.054 0.000 0.928 53 D HN 0.401 nan 8.370 nan 0.000 0.458 54 D N -0.322 120.155 120.400 0.129 0.000 2.097 54 D HA -0.109 4.527 4.640 -0.006 0.000 0.197 54 D C 2.162 178.582 176.300 0.200 0.000 0.984 54 D CA 0.350 54.484 54.000 0.224 0.000 0.826 54 D CB -0.290 40.711 40.800 0.334 0.000 0.973 54 D HN 0.160 nan 8.370 nan 0.000 0.460 55 L N 0.444 121.663 121.223 -0.008 0.000 2.056 55 L HA -0.057 4.279 4.340 -0.006 0.000 0.207 55 L C 2.326 179.042 176.870 -0.258 0.000 1.078 55 L CA 1.355 55.897 54.840 -0.498 0.000 0.749 55 L CB -0.481 41.235 42.059 -0.571 0.000 0.901 55 L HN -0.033 nan 8.230 nan 0.000 0.433 56 M N -1.894 117.637 119.600 -0.116 0.000 2.065 56 M HA -0.239 4.238 4.480 -0.006 0.000 0.259 56 M C 2.120 178.412 176.300 -0.014 0.000 1.069 56 M CA 1.921 57.187 55.300 -0.058 0.000 1.110 56 M CB -0.335 32.252 32.600 -0.022 0.000 1.328 56 M HN 0.142 nan 8.290 nan 0.000 0.405 57 V N 0.364 120.291 119.914 0.021 0.000 2.317 57 V HA -0.348 3.769 4.120 -0.006 0.000 0.251 57 V C 2.513 178.639 176.094 0.054 0.000 1.065 57 V CA 2.163 64.497 62.300 0.055 0.000 1.049 57 V CB -1.320 30.552 31.823 0.081 0.000 0.651 57 V HN 0.581 nan 8.190 nan 0.000 0.450 58 A N -0.222 122.620 122.820 0.036 0.000 1.841 58 A HA -0.079 4.238 4.320 -0.006 0.000 0.214 58 A C 2.473 180.051 177.584 -0.010 0.000 1.195 58 A CA 2.117 54.177 52.037 0.038 0.000 0.611 58 A CB -1.026 17.991 19.000 0.030 0.000 0.835 58 A HN 0.589 nan 8.150 nan 0.000 0.443 59 A N -0.360 122.416 122.820 -0.074 0.000 1.892 59 A HA -0.151 4.165 4.320 -0.006 0.000 0.218 59 A C 2.173 179.764 177.584 0.012 0.000 1.188 59 A CA 2.048 54.056 52.037 -0.048 0.000 0.631 59 A CB -0.848 18.111 19.000 -0.068 0.000 0.822 59 A HN 0.796 nan 8.150 nan 0.000 0.447 60 L N -0.164 121.082 121.223 0.039 0.000 1.971 60 L HA -0.181 4.156 4.340 -0.006 0.000 0.215 60 L C 2.454 179.370 176.870 0.077 0.000 1.072 60 L CA 2.734 57.627 54.840 0.089 0.000 0.758 60 L CB -0.820 41.311 42.059 0.119 0.000 0.889 60 L HN 0.476 nan 8.230 nan 0.000 0.433 61 R N -1.023 119.516 120.500 0.065 0.000 2.159 61 R HA -0.228 4.108 4.340 -0.006 0.000 0.237 61 R C 2.381 178.697 176.300 0.026 0.000 1.131 61 R CA 1.800 57.930 56.100 0.050 0.000 0.982 61 R CB -0.232 30.101 30.300 0.055 0.000 0.868 61 R HN 0.714 nan 8.270 nan 0.000 0.453 62 Q N -0.928 118.886 119.800 0.025 0.000 2.123 62 Q HA -0.031 4.305 4.340 -0.006 0.000 0.196 62 Q C 1.826 177.828 176.000 0.003 0.000 0.958 62 Q CA 1.163 56.974 55.803 0.013 0.000 0.841 62 Q CB -0.018 28.730 28.738 0.015 0.000 0.915 62 Q HN 0.412 nan 8.270 nan 0.000 0.455 63 A N 1.268 124.095 122.820 0.012 0.000 1.897 63 A HA -0.171 4.146 4.320 -0.006 0.000 0.215 63 A C 1.861 179.418 177.584 -0.044 0.000 1.181 63 A CA 1.344 53.386 52.037 0.008 0.000 0.620 63 A CB -0.930 18.099 19.000 0.049 0.000 0.821 63 A HN 0.607 nan 8.150 nan 0.000 0.443 64 N N -0.277 118.384 118.700 -0.064 0.000 2.635 64 N HA -0.131 4.606 4.740 -0.006 0.000 0.191 64 N C 0.424 175.853 175.510 -0.134 0.000 1.155 64 N CA 0.669 53.612 53.050 -0.178 0.000 0.927 64 N CB 0.025 38.426 38.487 -0.143 0.000 0.976 64 N HN 0.332 nan 8.380 nan 0.000 0.448 65 E N -0.464 119.690 120.200 -0.078 0.000 2.489 65 E HA 0.036 4.383 4.350 -0.006 0.000 0.193 65 E C 1.594 178.146 176.600 -0.080 0.000 1.057 65 E CA 0.054 56.412 56.400 -0.069 0.000 0.866 65 E CB -0.144 29.530 29.700 -0.042 0.000 0.916 65 E HN 0.427 nan 8.360 nan 0.000 0.500 66 G N -0.070 108.677 108.800 -0.088 0.000 2.511 66 G HA2 -0.180 3.776 3.960 -0.006 0.000 0.217 66 G HA3 -0.180 3.776 3.960 -0.006 0.000 0.217 66 G C 1.401 176.238 174.900 -0.105 0.000 1.133 66 G CA -0.178 44.871 45.100 -0.086 0.000 0.792 66 G HN 0.305 nan 8.290 nan 0.000 0.539 67 F N 1.870 121.600 119.950 -0.366 0.000 2.146 67 F HA 0.045 4.569 4.527 -0.005 0.000 0.298 67 F C 2.733 178.355 175.800 -0.297 0.000 1.096 67 F CA 0.998 58.729 58.000 -0.449 0.000 1.275 67 F CB 0.261 38.904 39.000 -0.597 0.000 1.008 67 F HN 0.229 nan 8.300 nan 0.000 0.480 68 A N 0.275 122.907 122.820 -0.314 0.000 2.067 68 A HA -0.152 4.165 4.320 -0.006 0.000 0.219 68 A C 2.117 179.566 177.584 -0.226 0.000 1.158 68 A CA 1.186 53.014 52.037 -0.349 0.000 0.661 68 A CB -0.720 18.143 19.000 -0.230 0.000 0.801 68 A HN 0.484 nan 8.150 nan 0.000 0.452 69 R N -0.168 120.239 120.500 -0.155 0.000 2.193 69 R HA -0.038 4.298 4.340 -0.006 0.000 0.213 69 R C 1.923 178.183 176.300 -0.067 0.000 1.055 69 R CA 1.401 57.444 56.100 -0.094 0.000 0.995 69 R CB -0.151 30.111 30.300 -0.063 0.000 0.893 69 R HN 0.502 nan 8.270 nan 0.000 0.459 70 V N -2.628 117.236 119.914 -0.083 0.000 2.500 70 V HA 0.003 4.119 4.120 -0.006 0.000 0.243 70 V C 1.867 177.968 176.094 0.012 0.000 1.039 70 V CA 0.891 63.194 62.300 0.005 0.000 1.053 70 V CB -0.126 31.680 31.823 -0.027 0.000 0.695 70 V HN 0.009 nan 8.190 nan 0.000 0.463 71 V N 1.487 121.290 119.914 -0.185 0.000 2.688 71 V HA -0.167 3.949 4.120 -0.006 0.000 0.256 71 V C 3.003 179.038 176.094 -0.099 0.000 1.084 71 V CA 2.192 64.365 62.300 -0.212 0.000 1.103 71 V CB -1.358 30.209 31.823 -0.428 0.000 0.688 71 V HN 0.708 nan 8.190 nan 0.000 0.480 72 A N -0.065 122.705 122.820 -0.083 0.000 1.903 72 A HA 0.230 4.547 4.320 -0.006 0.000 0.213 72 A C 2.258 179.829 177.584 -0.023 0.000 1.185 72 A CA 1.064 53.065 52.037 -0.060 0.000 0.628 72 A CB -0.516 18.440 19.000 -0.074 0.000 0.830 72 A HN 0.544 nan 8.150 nan 0.000 0.446 73 A N -0.838 121.992 122.820 0.016 0.000 2.248 73 A HA 0.095 4.412 4.320 -0.006 0.000 0.210 73 A C 0.231 177.654 177.584 -0.268 0.000 1.174 73 A CA 0.788 52.790 52.037 -0.058 0.000 0.750 73 A CB -0.631 18.361 19.000 -0.013 0.000 0.780 73 A HN 0.588 nan 8.150 nan 0.000 0.478 74 H N -1.463 117.576 119.070 -0.051 0.000 2.596 74 H HA 0.218 4.770 4.556 -0.006 0.000 0.240 74 H C -2.130 173.171 175.328 -0.044 0.000 1.406 74 H CA -1.319 54.706 56.048 -0.038 0.000 1.504 74 H CB 0.647 30.391 29.762 -0.031 0.000 1.688 74 H HN 0.109 nan 8.280 nan 0.000 0.546 75 P HA -0.198 nan 4.420 nan 0.000 0.219 75 P C 1.491 178.800 177.300 0.015 0.000 1.146 75 P CA 1.274 64.376 63.100 0.003 0.000 0.808 75 P CB 0.292 31.980 31.700 -0.019 0.000 0.779 76 A N 0.231 123.070 122.820 0.033 0.000 2.148 76 A HA -0.167 4.150 4.320 -0.006 0.000 0.222 76 A C 2.278 179.878 177.584 0.027 0.000 1.161 76 A CA 1.200 53.256 52.037 0.032 0.000 0.662 76 A CB -1.623 17.406 19.000 0.049 0.000 0.799 76 A HN 0.202 nan 8.150 nan 0.000 0.466 77 L N -0.820 120.419 121.223 0.028 0.000 2.362 77 L HA -0.107 4.230 4.340 -0.006 0.000 0.219 77 L C 2.249 179.114 176.870 -0.008 0.000 1.134 77 L CA 1.247 56.090 54.840 0.004 0.000 0.807 77 L CB -0.158 41.892 42.059 -0.015 0.000 0.927 77 L HN 0.336 nan 8.230 nan 0.000 0.447 78 S N -2.144 113.551 115.700 -0.008 0.000 2.497 78 S HA -0.012 4.455 4.470 -0.006 0.000 0.218 78 S C 0.533 175.128 174.600 -0.008 0.000 1.023 78 S CA -0.362 57.830 58.200 -0.014 0.000 0.913 78 S CB -0.043 63.145 63.200 -0.020 0.000 0.800 78 S HN 0.313 nan 8.310 nan 0.000 0.505 79 D N 3.387 123.785 120.400 -0.003 0.000 2.479 79 D HA 0.028 4.665 4.640 -0.006 0.000 0.257 79 D C -2.044 174.256 176.300 -0.001 0.000 1.230 79 D CA -1.463 52.536 54.000 -0.001 0.000 0.912 79 D CB 0.896 41.697 40.800 0.003 0.000 1.130 79 D HN 0.069 nan 8.370 nan 0.000 0.515 80 P HA -0.066 nan 4.420 nan 0.000 0.236 80 P C 0.499 177.800 177.300 0.001 0.000 1.172 80 P CA 0.677 63.776 63.100 -0.002 0.000 0.759 80 P CB 0.366 32.064 31.700 -0.003 0.000 0.843 81 E N -0.626 119.575 120.200 0.002 0.000 2.256 81 E HA 0.150 4.497 4.350 -0.006 0.000 0.198 81 E C 1.097 177.700 176.600 0.005 0.000 0.908 81 E CA 0.092 56.494 56.400 0.003 0.000 0.915 81 E CB -0.661 29.041 29.700 0.003 0.000 0.890 81 E HN 0.065 nan 8.360 nan 0.000 0.484 82 A N 2.417 125.241 122.820 0.007 0.000 2.586 82 A HA -0.081 4.235 4.320 -0.006 0.000 0.231 82 A C 0.051 177.641 177.584 0.010 0.000 1.055 82 A CA 0.236 52.279 52.037 0.010 0.000 0.756 82 A CB -0.106 18.902 19.000 0.013 0.000 0.988 82 A HN 0.012 nan 8.150 nan 0.000 0.509 83 D N 1.959 122.366 120.400 0.012 0.000 2.422 83 D HA 0.203 4.840 4.640 -0.006 0.000 0.227 83 D C 0.985 177.293 176.300 0.013 0.000 1.190 83 D CA -0.506 53.501 54.000 0.012 0.000 0.905 83 D CB 0.275 41.083 40.800 0.013 0.000 1.034 83 D HN 0.337 nan 8.370 nan 0.000 0.507 84 L N 3.449 124.678 121.223 0.010 0.000 2.021 84 L HA -0.206 4.130 4.340 -0.006 0.000 0.215 84 L C 1.889 178.767 176.870 0.013 0.000 1.074 84 L CA 1.833 56.678 54.840 0.010 0.000 0.760 84 L CB -1.126 40.937 42.059 0.007 0.000 0.889 84 L HN 0.394 nan 8.230 nan 0.000 0.433 85 S N -0.162 115.545 115.700 0.012 0.000 2.374 85 S HA -0.161 4.305 4.470 -0.006 0.000 0.227 85 S C 1.895 176.506 174.600 0.018 0.000 1.037 85 S CA 1.231 59.439 58.200 0.012 0.000 1.024 85 S CB -1.051 62.152 63.200 0.005 0.000 0.861 85 S HN 0.725 nan 8.310 nan 0.000 0.456 86 G N 0.801 109.612 108.800 0.019 0.000 2.404 86 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.215 86 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.215 86 G C 1.313 176.234 174.900 0.034 0.000 1.174 86 G CA 1.005 46.121 45.100 0.026 0.000 0.780 86 G HN 0.491 nan 8.290 nan 0.000 0.537 87 E N 0.033 120.249 120.200 0.027 0.000 2.077 87 E HA 0.020 4.367 4.350 -0.006 0.000 0.193 87 E C 2.473 179.077 176.600 0.006 0.000 0.989 87 E CA 0.487 56.900 56.400 0.022 0.000 0.800 87 E CB -0.341 29.371 29.700 0.019 0.000 0.746 87 E HN 0.381 nan 8.360 nan 0.000 0.452 88 L N -0.355 120.876 121.223 0.014 0.000 2.046 88 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 88 L C 2.288 179.186 176.870 0.046 0.000 1.077 88 L CA 1.292 56.143 54.840 0.019 0.000 0.747 88 L CB -0.389 41.687 42.059 0.028 0.000 0.896 88 L HN 0.262 nan 8.230 nan 0.000 0.432 89 A N -0.503 122.361 122.820 0.074 0.000 2.014 89 A HA -0.205 4.111 4.320 -0.006 0.000 0.218 89 A C 2.363 180.064 177.584 0.195 0.000 1.163 89 A CA 1.339 53.468 52.037 0.154 0.000 0.652 89 A CB -0.430 18.642 19.000 0.119 0.000 0.808 89 A HN 0.392 nan 8.150 nan 0.000 0.449 90 R N 0.257 120.825 120.500 0.112 0.000 2.052 90 R HA -0.090 4.246 4.340 -0.006 0.000 0.226 90 R C 2.019 178.359 176.300 0.068 0.000 1.145 90 R CA 1.945 58.109 56.100 0.107 0.000 0.952 90 R CB -0.567 29.777 30.300 0.073 0.000 0.847 90 R HN 0.382 nan 8.270 nan 0.000 0.431 91 V N 0.459 120.362 119.914 -0.018 0.000 2.568 91 V HA -0.194 3.923 4.120 -0.006 0.000 0.253 91 V C 2.273 178.359 176.094 -0.013 0.000 1.072 91 V CA 1.450 63.688 62.300 -0.102 0.000 1.084 91 V CB -0.899 30.748 31.823 -0.292 0.000 0.676 91 V HN 0.287 nan 8.190 nan 0.000 0.469 92 L N 2.631 123.860 121.223 0.010 0.000 2.044 92 L HA 0.253 4.590 4.340 -0.006 0.000 0.205 92 L C 2.442 179.229 176.870 -0.138 0.000 1.075 92 L CA 2.214 57.045 54.840 -0.014 0.000 0.747 92 L CB -1.443 40.582 42.059 -0.057 0.000 0.903 92 L HN 0.298 nan 8.230 nan 0.000 0.435 93 G N -1.262 107.488 108.800 -0.083 0.000 2.498 93 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.219 93 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.219 93 G C 1.399 176.331 174.900 0.054 0.000 1.119 93 G CA 0.719 45.829 45.100 0.017 0.000 0.766 93 G HN 0.540 nan 8.290 nan 0.000 0.552 94 E N -0.909 119.334 120.200 0.073 0.000 2.086 94 E HA -0.068 4.279 4.350 -0.006 0.000 0.190 94 E C 2.047 178.728 176.600 0.136 0.000 0.975 94 E CA 0.301 56.760 56.400 0.098 0.000 0.813 94 E CB -0.178 29.582 29.700 0.100 0.000 0.768 94 E HN 0.517 nan 8.360 nan 0.000 0.457 95 W N 1.825 123.080 121.300 -0.074 0.000 2.350 95 W HA -0.098 4.559 4.660 -0.004 0.000 0.289 95 W C 0.540 177.019 176.519 -0.066 0.000 1.215 95 W CA 0.988 58.289 57.345 -0.074 0.000 1.236 95 W CB -0.066 29.327 29.460 -0.112 0.000 1.130 95 W HN -0.115 nan 8.180 nan 0.000 0.541 96 L N 1.482 122.626 121.223 -0.132 0.000 2.466 96 L HA 0.316 4.652 4.340 -0.006 0.000 0.248 96 L C 1.492 178.307 176.870 -0.091 0.000 1.240 96 L CA 0.118 54.814 54.840 -0.240 0.000 1.180 96 L CB -0.561 41.335 42.059 -0.272 0.000 1.413 96 L HN 0.035 nan 8.230 nan 0.000 0.406 97 G N 0.429 109.191 108.800 -0.063 0.000 3.523 97 G HA2 0.469 4.425 3.960 -0.006 0.000 0.270 97 G HA3 0.469 4.425 3.960 -0.006 0.000 0.270 97 G C 0.621 175.511 174.900 -0.016 0.000 1.134 97 G CA 0.243 45.337 45.100 -0.010 0.000 0.825 97 G HN 0.645 nan 8.290 nan 0.000 0.534 98 G N 0.139 108.914 108.800 -0.041 0.000 2.885 98 G HA2 0.274 4.230 3.960 -0.006 0.000 0.685 98 G HA3 0.274 4.230 3.960 -0.006 0.000 0.685 98 G C -0.334 174.540 174.900 -0.043 0.000 1.216 98 G CA -0.154 44.927 45.100 -0.031 0.000 0.790 98 G HN 0.674 nan 8.290 nan 0.000 0.631 99 D N -0.292 120.083 120.400 -0.042 0.000 2.886 99 D HA -0.171 4.466 4.640 -0.006 0.000 0.221 99 D C 1.117 177.381 176.300 -0.060 0.000 1.227 99 D CA 1.093 55.067 54.000 -0.043 0.000 0.746 99 D CB -0.118 40.666 40.800 -0.025 0.000 0.935 99 D HN 0.819 nan 8.370 nan 0.000 0.399 100 R N 1.309 121.750 120.500 -0.098 0.000 3.097 100 R HA 0.126 4.463 4.340 -0.006 0.000 0.212 100 R C 1.760 178.005 176.300 -0.092 0.000 1.651 100 R CA 0.467 56.480 56.100 -0.145 0.000 1.134 100 R CB -0.402 29.754 30.300 -0.241 0.000 1.241 100 R HN 0.174 nan 8.270 nan 0.000 0.640 101 T N -0.734 113.791 114.554 -0.048 0.000 2.896 101 T HA -0.052 4.294 4.350 -0.006 0.000 0.263 101 T C 2.043 176.751 174.700 0.014 0.000 1.050 101 T CA 1.178 63.271 62.100 -0.012 0.000 1.140 101 T CB -0.007 68.861 68.868 0.001 0.000 0.877 101 T HN 0.675 nan 8.240 nan 0.000 0.457 102 G N 1.812 110.625 108.800 0.022 0.000 2.453 102 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.215 102 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.215 102 G C 1.682 176.666 174.900 0.140 0.000 1.201 102 G CA 1.142 46.303 45.100 0.102 0.000 0.784 102 G HN 0.416 nan 8.290 nan 0.000 0.545 103 V N 1.065 120.959 119.914 -0.035 0.000 2.233 103 V HA -0.234 3.882 4.120 -0.006 0.000 0.247 103 V C 2.644 178.803 176.094 0.108 0.000 1.050 103 V CA 2.433 64.655 62.300 -0.130 0.000 1.010 103 V CB -0.947 30.401 31.823 -0.791 0.000 0.637 103 V HN 0.479 nan 8.190 nan 0.000 0.444 104 E N 0.627 120.830 120.200 0.005 0.000 2.097 104 E HA -0.273 4.073 4.350 -0.006 0.000 0.196 104 E C 2.121 178.792 176.600 0.119 0.000 1.000 104 E CA 1.882 58.310 56.400 0.046 0.000 0.804 104 E CB -0.365 29.326 29.700 -0.014 0.000 0.740 104 E HN 0.708 nan 8.360 nan 0.000 0.454 105 L N -0.422 120.872 121.223 0.118 0.000 2.131 105 L HA 0.037 4.374 4.340 -0.006 0.000 0.206 105 L C 1.839 178.821 176.870 0.187 0.000 1.087 105 L CA 1.489 56.401 54.840 0.120 0.000 0.767 105 L CB -0.435 41.673 42.059 0.082 0.000 0.917 105 L HN -0.114 nan 8.230 nan 0.000 0.441 106 E N -0.584 119.779 120.200 0.270 0.000 2.031 106 E HA -0.220 4.127 4.350 -0.006 0.000 0.193 106 E C 2.146 179.013 176.600 0.445 0.000 0.994 106 E CA 1.877 58.498 56.400 0.367 0.000 0.800 106 E CB -0.446 29.517 29.700 0.440 0.000 0.752 106 E HN 0.564 nan 8.360 nan 0.000 0.447 107 Y N 1.179 121.724 120.300 0.408 0.000 2.207 107 Y HA -0.250 4.297 4.550 -0.004 0.000 0.287 107 Y C 2.439 178.393 175.900 0.090 0.000 1.156 107 Y CA 1.691 59.938 58.100 0.245 0.000 1.182 107 Y CB 0.106 38.697 38.460 0.220 0.000 0.979 107 Y HN 0.111 nan 8.280 nan 0.000 0.521 108 E N 0.085 120.435 120.200 0.250 0.000 2.153 108 E HA -0.201 4.145 4.350 -0.006 0.000 0.194 108 E C 1.905 178.553 176.600 0.080 0.000 0.988 108 E CA 1.008 57.479 56.400 0.118 0.000 0.811 108 E CB -0.175 29.575 29.700 0.084 0.000 0.746 108 E HN 0.499 nan 8.360 nan 0.000 0.466 109 L N -0.192 121.101 121.223 0.117 0.000 2.068 109 L HA -0.128 4.208 4.340 -0.006 0.000 0.204 109 L C 2.508 179.427 176.870 0.082 0.000 1.076 109 L CA 0.902 55.798 54.840 0.092 0.000 0.753 109 L CB -0.615 41.518 42.059 0.124 0.000 0.910 109 L HN 0.242 nan 8.230 nan 0.000 0.439 110 Y N 1.257 121.484 120.300 -0.120 0.000 2.114 110 Y HA -0.254 4.293 4.550 -0.006 0.000 0.282 110 Y C 2.183 177.922 175.900 -0.268 0.000 1.165 110 Y CA 1.537 59.421 58.100 -0.360 0.000 1.148 110 Y CB -0.417 37.386 38.460 -1.095 0.000 0.972 110 Y HN 0.031 nan 8.280 nan 0.000 0.504 111 L N -0.443 120.617 121.223 -0.272 0.000 2.395 111 L HA 0.016 4.353 4.340 -0.006 0.000 0.218 111 L C 2.593 179.362 176.870 -0.168 0.000 1.130 111 L CA 0.622 55.283 54.840 -0.298 0.000 0.826 111 L CB -0.788 41.179 42.059 -0.154 0.000 0.941 111 L HN 0.252 nan 8.230 nan 0.000 0.451 112 A N 0.564 123.328 122.820 -0.093 0.000 2.019 112 A HA -0.111 4.206 4.320 -0.006 0.000 0.219 112 A C 2.550 180.094 177.584 -0.065 0.000 1.164 112 A CA 1.418 53.420 52.037 -0.057 0.000 0.644 112 A CB -0.417 18.570 19.000 -0.022 0.000 0.805 112 A HN 0.375 nan 8.150 nan 0.000 0.449 113 A N -0.245 122.522 122.820 -0.089 0.000 2.024 113 A HA -0.076 4.241 4.320 -0.006 0.000 0.220 113 A C 2.008 179.541 177.584 -0.085 0.000 1.164 113 A CA 1.546 53.538 52.037 -0.076 0.000 0.643 113 A CB -0.623 18.325 19.000 -0.087 0.000 0.806 113 A HN 0.756 nan 8.150 nan 0.000 0.451 114 L N -0.756 120.398 121.223 -0.114 0.000 2.064 114 L HA -0.217 4.119 4.340 -0.006 0.000 0.216 114 L C 1.884 178.717 176.870 -0.061 0.000 1.077 114 L CA 2.100 56.882 54.840 -0.097 0.000 0.766 114 L CB -0.095 41.904 42.059 -0.100 0.000 0.890 114 L HN 0.332 nan 8.230 nan 0.000 0.435 115 R N -0.742 119.728 120.500 -0.049 0.000 2.509 115 R HA 0.300 4.636 4.340 -0.006 0.000 0.297 115 R C -0.160 176.127 176.300 -0.021 0.000 0.951 115 R CA -0.004 56.077 56.100 -0.031 0.000 1.103 115 R CB 0.350 30.633 30.300 -0.027 0.000 1.283 115 R HN 0.336 nan 8.270 nan 0.000 0.534 116 R N 1.003 121.489 120.500 -0.023 0.000 2.407 116 R HA 0.266 4.603 4.340 -0.006 0.000 0.298 116 R C -2.108 174.188 176.300 -0.007 0.000 1.166 116 R CA -1.718 54.376 56.100 -0.010 0.000 1.006 116 R CB 1.685 31.982 30.300 -0.006 0.000 1.145 116 R HN -0.211 nan 8.270 nan 0.000 0.538 117 P HA -0.250 nan 4.420 nan 0.000 0.217 117 P C 1.143 178.449 177.300 0.010 0.000 1.151 117 P CA 1.448 64.548 63.100 0.001 0.000 0.849 117 P CB 0.345 32.047 31.700 0.003 0.000 0.787 118 A N -0.904 121.925 122.820 0.016 0.000 2.019 118 A HA -0.125 4.192 4.320 -0.006 0.000 0.219 118 A C 1.944 179.547 177.584 0.031 0.000 1.164 118 A CA 1.225 53.278 52.037 0.026 0.000 0.644 118 A CB -1.363 17.656 19.000 0.032 0.000 0.805 118 A HN 0.170 nan 8.150 nan 0.000 0.449 119 L N -1.561 119.677 121.223 0.024 0.000 2.592 119 L HA 0.088 4.424 4.340 -0.006 0.000 0.227 119 L C 2.240 179.130 176.870 0.032 0.000 1.127 119 L CA 0.088 54.946 54.840 0.031 0.000 0.884 119 L CB -0.351 41.721 42.059 0.021 0.000 1.065 119 L HN 0.355 nan 8.230 nan 0.000 0.457 120 R N 0.513 121.026 120.500 0.021 0.000 2.148 120 R HA -0.101 4.236 4.340 -0.006 0.000 0.227 120 R C -0.423 175.904 176.300 0.045 0.000 1.103 120 R CA 1.005 57.118 56.100 0.021 0.000 0.983 120 R CB -0.955 29.350 30.300 0.008 0.000 0.874 120 R HN 0.315 nan 8.270 nan 0.000 0.451 121 P HA -0.091 nan 4.420 nan 0.000 0.215 121 P C 1.200 178.546 177.300 0.077 0.000 1.157 121 P CA 0.995 64.129 63.100 0.056 0.000 0.859 121 P CB 0.153 31.882 31.700 0.048 0.000 0.786 122 V N 0.048 120.014 119.914 0.088 0.000 2.548 122 V HA -0.161 3.955 4.120 -0.006 0.000 0.249 122 V C 2.327 178.521 176.094 0.168 0.000 1.055 122 V CA 1.879 64.247 62.300 0.114 0.000 1.065 122 V CB -1.743 30.148 31.823 0.113 0.000 0.681 122 V HN 0.074 nan 8.190 nan 0.000 0.462 123 A N 0.034 122.956 122.820 0.169 0.000 2.125 123 A HA 0.021 4.338 4.320 -0.006 0.000 0.219 123 A C 2.225 179.958 177.584 0.249 0.000 1.156 123 A CA 1.653 53.839 52.037 0.249 0.000 0.671 123 A CB -0.399 18.665 19.000 0.107 0.000 0.794 123 A HN 0.566 nan 8.150 nan 0.000 0.459 124 A N -0.514 122.403 122.820 0.161 0.000 2.178 124 A HA 0.152 4.468 4.320 -0.006 0.000 0.211 124 A C 1.420 179.088 177.584 0.140 0.000 1.157 124 A CA 0.832 52.951 52.037 0.137 0.000 0.780 124 A CB -0.109 18.944 19.000 0.088 0.000 0.828 124 A HN 0.575 nan 8.150 nan 0.000 0.476 125 E N -1.189 119.100 120.200 0.149 0.000 2.481 125 E HA -0.011 4.335 4.350 -0.006 0.000 0.198 125 E C 1.188 177.867 176.600 0.132 0.000 1.027 125 E CA -0.614 55.855 56.400 0.115 0.000 0.900 125 E CB -0.086 29.662 29.700 0.080 0.000 0.993 125 E HN 0.764 nan 8.360 nan 0.000 0.482 126 W N 1.568 122.799 121.300 -0.115 0.000 2.304 126 W HA -0.245 4.412 4.660 -0.005 0.000 0.315 126 W C 1.179 177.563 176.519 -0.225 0.000 1.233 126 W CA 1.938 59.086 57.345 -0.329 0.000 1.261 126 W CB 0.057 29.097 29.460 -0.700 0.000 1.150 126 W HN 0.091 nan 8.180 nan 0.000 0.494 127 A N 0.069 122.928 122.820 0.066 0.000 2.708 127 A HA 0.159 4.476 4.320 -0.006 0.000 0.293 127 A C 1.057 178.735 177.584 0.157 0.000 1.303 127 A CA 0.051 52.160 52.037 0.120 0.000 0.949 127 A CB -0.247 18.837 19.000 0.139 0.000 1.121 127 A HN 0.199 nan 8.150 nan 0.000 0.542 128 E N 0.433 120.681 120.200 0.081 0.000 2.106 128 E HA -0.061 4.286 4.350 -0.006 0.000 0.192 128 E C 2.155 178.700 176.600 -0.092 0.000 0.984 128 E CA 1.489 57.893 56.400 0.007 0.000 0.806 128 E CB -0.423 29.278 29.700 0.002 0.000 0.750 128 E HN 0.549 nan 8.360 nan 0.000 0.458 129 G N 0.344 109.029 108.800 -0.193 0.000 2.529 129 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.219 129 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.219 129 G C 1.500 176.096 174.900 -0.506 0.000 1.177 129 G CA 1.669 46.480 45.100 -0.483 0.000 0.773 129 G HN 0.356 nan 8.290 nan 0.000 0.573 130 V N -0.632 118.962 119.914 -0.533 0.000 3.646 130 V HA 0.393 4.509 4.120 -0.006 0.000 0.277 130 V C 2.400 178.419 176.094 -0.125 0.000 1.274 130 V CA 0.736 62.854 62.300 -0.304 0.000 1.164 130 V CB -0.510 31.212 31.823 -0.169 0.000 0.926 130 V HN 0.287 nan 8.190 nan 0.000 0.442 131 G N 1.291 110.034 108.800 -0.095 0.000 2.514 131 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.217 131 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.217 131 G C 1.668 176.542 174.900 -0.043 0.000 1.198 131 G CA 1.329 46.404 45.100 -0.042 0.000 0.780 131 G HN 0.822 nan 8.290 nan 0.000 0.565 132 A N 0.065 122.849 122.820 -0.060 0.000 1.969 132 A HA 0.116 4.433 4.320 -0.006 0.000 0.218 132 A C 2.347 179.902 177.584 -0.048 0.000 1.169 132 A CA 1.687 53.694 52.037 -0.048 0.000 0.635 132 A CB -0.336 18.631 19.000 -0.054 0.000 0.810 132 A HN 0.527 nan 8.150 nan 0.000 0.445 133 L N -0.780 120.403 121.223 -0.067 0.000 2.156 133 L HA 0.036 4.373 4.340 -0.006 0.000 0.208 133 L C 1.980 178.826 176.870 -0.039 0.000 1.095 133 L CA 1.529 56.332 54.840 -0.061 0.000 0.770 133 L CB -0.288 41.717 42.059 -0.091 0.000 0.914 133 L HN 0.354 nan 8.230 nan 0.000 0.439 134 L N -1.039 120.165 121.223 -0.031 0.000 2.307 134 L HA 0.095 4.431 4.340 -0.006 0.000 0.211 134 L C 2.540 179.407 176.870 -0.005 0.000 1.099 134 L CA 0.658 55.492 54.840 -0.011 0.000 0.816 134 L CB -0.626 41.435 42.059 0.003 0.000 0.952 134 L HN 0.314 nan 8.230 nan 0.000 0.455 135 A N 0.239 123.054 122.820 -0.009 0.000 1.872 135 A HA -0.063 4.254 4.320 -0.006 0.000 0.214 135 A C 2.419 179.998 177.584 -0.007 0.000 1.187 135 A CA 1.531 53.564 52.037 -0.005 0.000 0.614 135 A CB -0.521 18.474 19.000 -0.008 0.000 0.826 135 A HN 0.336 nan 8.150 nan 0.000 0.442 136 A N -1.230 121.582 122.820 -0.013 0.000 2.119 136 A HA 0.075 4.391 4.320 -0.006 0.000 0.216 136 A C 2.062 179.640 177.584 -0.010 0.000 1.152 136 A CA 1.418 53.447 52.037 -0.013 0.000 0.708 136 A CB -0.233 18.756 19.000 -0.018 0.000 0.805 136 A HN 0.429 nan 8.150 nan 0.000 0.460 137 R N -2.022 118.472 120.500 -0.010 0.000 2.437 137 R HA 0.242 4.579 4.340 -0.006 0.000 0.257 137 R C 0.466 176.765 176.300 -0.002 0.000 0.927 137 R CA 0.915 57.011 56.100 -0.007 0.000 1.078 137 R CB 0.354 30.648 30.300 -0.009 0.000 1.161 137 R HN 0.411 nan 8.270 nan 0.000 0.529 138 T N -1.553 113.002 114.554 0.000 0.000 2.628 138 T HA 0.178 4.525 4.350 -0.006 0.000 0.274 138 T C -2.048 172.655 174.700 0.005 0.000 1.154 138 T CA -0.659 61.444 62.100 0.004 0.000 1.144 138 T CB 0.717 69.590 68.868 0.008 0.000 1.734 138 T HN 0.250 nan 8.240 nan 0.000 0.449 139 D N 0.848 121.253 120.400 0.008 0.000 2.477 139 D HA 0.361 4.998 4.640 -0.006 0.000 0.234 139 D C -2.048 174.259 176.300 0.012 0.000 1.048 139 D CA -1.606 52.400 54.000 0.009 0.000 0.959 139 D CB 1.875 42.681 40.800 0.009 0.000 1.408 139 D HN 0.249 nan 8.370 nan 0.000 0.496 140 P HA -0.264 nan 4.420 nan 0.000 0.216 140 P C 1.414 178.725 177.300 0.020 0.000 1.150 140 P CA 1.867 64.976 63.100 0.015 0.000 0.843 140 P CB 0.061 31.769 31.700 0.013 0.000 0.787 141 T N -1.784 112.781 114.554 0.018 0.000 2.894 141 T HA -0.048 4.299 4.350 -0.006 0.000 0.258 141 T C 1.847 176.561 174.700 0.023 0.000 1.043 141 T CA 2.042 64.155 62.100 0.021 0.000 1.141 141 T CB -1.175 67.703 68.868 0.018 0.000 0.873 141 T HN 0.035 nan 8.240 nan 0.000 0.449 142 T N 1.977 116.543 114.554 0.020 0.000 2.788 142 T HA 0.081 4.428 4.350 -0.006 0.000 0.268 142 T C 2.306 177.021 174.700 0.026 0.000 1.044 142 T CA 1.179 63.292 62.100 0.021 0.000 1.139 142 T CB -0.809 68.070 68.868 0.017 0.000 0.867 142 T HN 0.531 nan 8.240 nan 0.000 0.454 143 A N 2.377 125.213 122.820 0.025 0.000 1.873 143 A HA -0.215 4.102 4.320 -0.006 0.000 0.218 143 A C 2.419 180.028 177.584 0.042 0.000 1.193 143 A CA 1.625 53.680 52.037 0.030 0.000 0.629 143 A CB -0.549 18.466 19.000 0.025 0.000 0.826 143 A HN 0.447 nan 8.150 nan 0.000 0.447 144 R N -0.685 119.840 120.500 0.042 0.000 2.081 144 R HA -0.069 4.268 4.340 -0.006 0.000 0.235 144 R C 2.486 178.822 176.300 0.059 0.000 1.131 144 R CA 1.212 57.344 56.100 0.053 0.000 0.960 144 R CB -0.576 29.753 30.300 0.047 0.000 0.856 144 R HN 0.519 nan 8.270 nan 0.000 0.436 145 A N 1.616 124.465 122.820 0.049 0.000 1.933 145 A HA -0.122 4.194 4.320 -0.006 0.000 0.218 145 A C 2.252 179.869 177.584 0.055 0.000 1.175 145 A CA 1.138 53.205 52.037 0.049 0.000 0.628 145 A CB -0.537 18.486 19.000 0.039 0.000 0.814 145 A HN 0.166 nan 8.150 nan 0.000 0.444 146 L N -0.784 120.470 121.223 0.052 0.000 2.042 146 L HA -0.187 4.150 4.340 -0.006 0.000 0.210 146 L C 2.513 179.428 176.870 0.075 0.000 1.076 146 L CA 1.181 56.054 54.840 0.054 0.000 0.749 146 L CB -0.706 41.382 42.059 0.048 0.000 0.893 146 L HN 0.247 nan 8.230 nan 0.000 0.432 147 V N -0.006 119.961 119.914 0.088 0.000 2.244 147 V HA -0.263 3.853 4.120 -0.006 0.000 0.244 147 V C 2.792 178.966 176.094 0.134 0.000 1.042 147 V CA 1.778 64.148 62.300 0.117 0.000 1.006 147 V CB -0.874 31.027 31.823 0.130 0.000 0.641 147 V HN 0.466 nan 8.190 nan 0.000 0.446 148 A N -0.416 122.472 122.820 0.113 0.000 1.903 148 A HA -0.253 4.063 4.320 -0.006 0.000 0.219 148 A C 2.467 180.117 177.584 0.110 0.000 1.191 148 A CA 2.502 54.605 52.037 0.109 0.000 0.638 148 A CB -0.941 18.107 19.000 0.080 0.000 0.823 148 A HN 0.413 nan 8.150 nan 0.000 0.451 149 V N -0.983 118.985 119.914 0.092 0.000 2.667 149 V HA -0.103 4.014 4.120 -0.006 0.000 0.252 149 V C 2.235 178.392 176.094 0.106 0.000 1.065 149 V CA 1.822 64.172 62.300 0.084 0.000 1.083 149 V CB -0.380 31.475 31.823 0.053 0.000 0.692 149 V HN 0.422 nan 8.190 nan 0.000 0.468 150 L N 0.184 121.479 121.223 0.120 0.000 2.056 150 L HA -0.085 4.252 4.340 -0.006 0.000 0.207 150 L C 2.292 179.298 176.870 0.228 0.000 1.078 150 L CA 2.154 57.083 54.840 0.147 0.000 0.749 150 L CB -1.093 41.039 42.059 0.121 0.000 0.901 150 L HN 0.343 nan 8.230 nan 0.000 0.433 151 D N -1.017 119.545 120.400 0.270 0.000 2.144 151 D HA -0.107 4.530 4.640 -0.006 0.000 0.200 151 D C 2.058 178.510 176.300 0.254 0.000 0.978 151 D CA 1.263 55.493 54.000 0.384 0.000 0.833 151 D CB -0.036 40.984 40.800 0.367 0.000 0.961 151 D HN 0.385 nan 8.370 nan 0.000 0.470 152 G N 0.932 109.836 108.800 0.173 0.000 2.414 152 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.215 152 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.215 152 G C 1.838 176.813 174.900 0.126 0.000 1.188 152 G CA 0.257 45.431 45.100 0.123 0.000 0.783 152 G HN 0.266 nan 8.290 nan 0.000 0.537 153 I N 0.343 121.001 120.570 0.148 0.000 2.264 153 I HA -0.223 3.943 4.170 -0.006 0.000 0.248 153 I C 2.770 178.982 176.117 0.159 0.000 1.111 153 I CA 0.600 62.007 61.300 0.179 0.000 1.382 153 I CB -0.349 37.754 38.000 0.172 0.000 1.060 153 I HN 0.196 nan 8.210 nan 0.000 0.418 154 C N 0.556 119.939 119.300 0.138 0.000 2.440 154 C HA -0.108 4.349 4.460 -0.006 0.000 0.278 154 C C 2.763 177.684 174.990 -0.115 0.000 1.295 154 C CA 0.569 59.614 59.018 0.044 0.000 1.738 154 C CB -0.855 26.998 27.740 0.189 0.000 1.987 154 C HN 0.449 nan 8.230 nan 0.000 0.492 155 L N 0.258 121.427 121.223 -0.091 0.000 2.056 155 L HA -0.193 4.144 4.340 -0.006 0.000 0.207 155 L C 2.887 179.713 176.870 -0.073 0.000 1.078 155 L CA 1.307 56.065 54.840 -0.137 0.000 0.749 155 L CB -0.711 41.306 42.059 -0.069 0.000 0.901 155 L HN 0.393 nan 8.230 nan 0.000 0.433 156 Q N -0.297 119.501 119.800 -0.004 0.000 2.062 156 Q HA -0.223 4.113 4.340 -0.006 0.000 0.209 156 Q C 2.339 178.338 176.000 -0.001 0.000 0.996 156 Q CA 1.832 57.643 55.803 0.015 0.000 0.859 156 Q CB -0.941 27.838 28.738 0.068 0.000 0.920 156 Q HN 0.399 nan 8.270 nan 0.000 0.415 157 V N 1.145 121.067 119.914 0.013 0.000 2.343 157 V HA -0.234 3.883 4.120 -0.006 0.000 0.247 157 V C 2.454 178.513 176.094 -0.058 0.000 1.051 157 V CA 1.544 63.845 62.300 0.002 0.000 1.036 157 V CB -0.600 31.246 31.823 0.038 0.000 0.654 157 V HN 0.218 nan 8.190 nan 0.000 0.451 158 L N -1.278 119.874 121.223 -0.118 0.000 2.095 158 L HA -0.046 4.290 4.340 -0.006 0.000 0.204 158 L C 2.233 179.039 176.870 -0.108 0.000 1.080 158 L CA 0.774 55.526 54.840 -0.146 0.000 0.759 158 L CB -0.414 41.497 42.059 -0.246 0.000 0.914 158 L HN 0.262 nan 8.230 nan 0.000 0.439 159 L N -0.504 120.658 121.223 -0.102 0.000 2.395 159 L HA -0.033 4.303 4.340 -0.006 0.000 0.218 159 L C 1.710 178.550 176.870 -0.051 0.000 1.130 159 L CA 1.614 56.409 54.840 -0.075 0.000 0.826 159 L CB -0.558 41.457 42.059 -0.073 0.000 0.941 159 L HN 0.399 nan 8.230 nan 0.000 0.451 160 T N -4.959 109.569 114.554 -0.043 0.000 3.442 160 T HA 0.125 4.471 4.350 -0.006 0.000 0.295 160 T C 0.354 175.038 174.700 -0.027 0.000 1.007 160 T CA 0.043 62.124 62.100 -0.031 0.000 0.962 160 T CB -0.280 68.573 68.868 -0.025 0.000 1.187 160 T HN 0.328 nan 8.240 nan 0.000 0.490 161 D N -0.633 119.749 120.400 -0.031 0.000 2.955 161 D HA -0.193 4.443 4.640 -0.006 0.000 0.224 161 D C -0.148 176.143 176.300 -0.015 0.000 1.183 161 D CA 1.085 55.071 54.000 -0.024 0.000 0.765 161 D CB -2.337 38.450 40.800 -0.021 0.000 1.073 161 D HN 0.480 nan 8.370 nan 0.000 0.411 162 T N 1.654 116.201 114.554 -0.011 0.000 2.889 162 T HA 0.435 4.782 4.350 -0.006 0.000 0.291 162 T C -2.012 172.698 174.700 0.018 0.000 0.995 162 T CA -1.015 61.083 62.100 -0.003 0.000 1.092 162 T CB 1.928 70.792 68.868 -0.006 0.000 0.954 162 T HN 0.116 nan 8.240 nan 0.000 0.506 163 P HA 0.156 nan 4.420 nan 0.000 0.277 163 P C -1.107 176.254 177.300 0.102 0.000 1.240 163 P CA -0.596 62.538 63.100 0.055 0.000 0.798 163 P CB 0.524 32.244 31.700 0.032 0.000 0.979 164 Y N 1.926 122.236 120.300 0.018 0.000 2.442 164 Y HA 0.162 4.709 4.550 -0.007 0.000 0.330 164 Y C 0.105 176.045 175.900 0.068 0.000 1.129 164 Y CA -0.062 58.066 58.100 0.048 0.000 1.365 164 Y CB 0.091 38.570 38.460 0.031 0.000 1.233 164 Y HN 0.250 nan 8.280 nan 0.000 0.529 165 D N 5.644 125.731 120.400 -0.522 0.000 2.479 165 D HA 0.072 4.708 4.640 -0.006 0.000 0.247 165 D C 0.864 176.752 176.300 -0.687 0.000 1.119 165 D CA -0.194 53.558 54.000 -0.412 0.000 0.922 165 D CB 0.277 41.032 40.800 -0.076 0.000 1.014 165 D HN 0.871 nan 8.370 nan 0.000 0.510 166 E N 1.946 121.603 120.200 -0.905 0.000 2.130 166 E HA -0.281 4.065 4.350 -0.006 0.000 0.196 166 E C 0.731 177.212 176.600 -0.199 0.000 0.998 166 E CA 1.212 57.301 56.400 -0.519 0.000 0.806 166 E CB 0.415 30.065 29.700 -0.083 0.000 0.738 166 E HN 0.317 nan 8.360 nan 0.000 0.459 167 E N -0.367 119.751 120.200 -0.136 0.000 2.110 167 E HA -0.181 4.166 4.350 -0.006 0.000 0.193 167 E C 1.614 178.212 176.600 -0.003 0.000 0.988 167 E CA 1.205 57.578 56.400 -0.044 0.000 0.804 167 E CB -0.473 29.214 29.700 -0.021 0.000 0.745 167 E HN 0.500 nan 8.360 nan 0.000 0.458 168 Y N 0.114 120.341 120.300 -0.121 0.000 2.314 168 Y HA 0.049 4.596 4.550 -0.004 0.000 0.293 168 Y C 1.916 177.789 175.900 -0.044 0.000 1.129 168 Y CA 1.249 59.304 58.100 -0.076 0.000 1.201 168 Y CB -0.520 37.890 38.460 -0.083 0.000 0.999 168 Y HN -0.011 nan 8.280 nan 0.000 0.541 169 A N 0.816 123.384 122.820 -0.419 0.000 2.066 169 A HA -0.074 4.243 4.320 -0.006 0.000 0.218 169 A C 2.381 179.851 177.584 -0.189 0.000 1.157 169 A CA 1.188 52.991 52.037 -0.390 0.000 0.670 169 A CB -0.673 18.288 19.000 -0.066 0.000 0.804 169 A HN 0.498 nan 8.150 nan 0.000 0.453 170 R N -0.744 119.689 120.500 -0.111 0.000 2.153 170 R HA -0.038 4.298 4.340 -0.006 0.000 0.218 170 R C 1.886 178.156 176.300 -0.051 0.000 1.072 170 R CA 0.869 56.940 56.100 -0.049 0.000 0.990 170 R CB -0.052 30.239 30.300 -0.016 0.000 0.889 170 R HN 0.476 nan 8.270 nan 0.000 0.452 171 E N 0.241 120.401 120.200 -0.066 0.000 2.046 171 E HA -0.100 4.246 4.350 -0.006 0.000 0.190 171 E C 1.952 178.527 176.600 -0.042 0.000 0.982 171 E CA 1.019 57.403 56.400 -0.027 0.000 0.800 171 E CB 0.044 29.757 29.700 0.022 0.000 0.756 171 E HN 0.087 nan 8.360 nan 0.000 0.449 172 V N 1.834 121.678 119.914 -0.117 0.000 2.237 172 V HA -0.281 3.836 4.120 -0.006 0.000 0.245 172 V C 2.725 178.784 176.094 -0.058 0.000 1.046 172 V CA 1.632 63.871 62.300 -0.102 0.000 1.007 172 V CB -0.691 30.983 31.823 -0.248 0.000 0.638 172 V HN 0.247 nan 8.190 nan 0.000 0.445 173 L N -0.296 120.885 121.223 -0.070 0.000 2.081 173 L HA -0.228 4.109 4.340 -0.006 0.000 0.212 173 L C 2.620 179.484 176.870 -0.010 0.000 1.080 173 L CA 2.034 56.858 54.840 -0.026 0.000 0.754 173 L CB -1.089 40.961 42.059 -0.016 0.000 0.893 173 L HN 0.394 nan 8.230 nan 0.000 0.433 174 T N -0.697 113.848 114.554 -0.014 0.000 2.674 174 T HA -0.165 4.182 4.350 -0.006 0.000 0.265 174 T C 1.920 176.622 174.700 0.003 0.000 1.039 174 T CA 1.103 63.202 62.100 -0.002 0.000 1.150 174 T CB -0.200 68.667 68.868 -0.001 0.000 0.864 174 T HN 0.285 nan 8.240 nan 0.000 0.427 175 R N 0.557 121.059 120.500 0.003 0.000 2.276 175 R HA -0.067 4.270 4.340 -0.006 0.000 0.243 175 R C 2.073 178.380 176.300 0.013 0.000 1.161 175 R CA 0.960 57.067 56.100 0.011 0.000 1.007 175 R CB -0.455 29.855 30.300 0.017 0.000 0.867 175 R HN 0.400 nan 8.270 nan 0.000 0.472 176 L N -0.351 120.878 121.223 0.011 0.000 2.408 176 L HA 0.077 4.413 4.340 -0.006 0.000 0.215 176 L C 1.070 177.948 176.870 0.014 0.000 1.081 176 L CA -0.405 54.444 54.840 0.014 0.000 0.840 176 L CB 0.032 42.101 42.059 0.017 0.000 1.002 176 L HN 0.040 nan 8.230 nan 0.000 0.468 177 I N 0.000 120.577 120.570 0.011 0.000 2.984 177 I HA 0.000 4.167 4.170 -0.006 0.000 0.288 177 I CA 0.000 61.306 61.300 0.011 0.000 1.566 177 I CB 0.000 38.005 38.000 0.009 0.000 1.214 177 I HN 0.000 nan 8.210 nan 0.000 0.494