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 2dxt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNAVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL 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 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N 1.977 123.199 121.223 -0.001 0.000 2.240 2 L HA 0.309 4.657 4.340 0.014 0.000 0.211 2 L C 1.535 178.426 176.870 0.035 0.000 1.106 2 L CA 1.340 56.190 54.840 0.017 0.000 0.793 2 L CB -0.546 41.537 42.059 0.040 0.000 0.927 2 L HN 0.766 nan 8.230 nan 0.000 0.446 3 G N 1.284 110.102 108.800 0.031 0.000 2.273 3 G HA2 -0.281 3.688 3.960 0.014 0.000 0.280 3 G HA3 -0.281 3.688 3.960 0.014 0.000 0.280 3 G C 0.214 175.138 174.900 0.040 0.000 1.047 3 G CA -0.113 45.005 45.100 0.030 0.000 0.869 3 G HN 0.231 nan 8.290 nan 0.000 0.502 4 L N -0.619 120.637 121.223 0.055 0.000 2.456 4 L HA 0.258 4.606 4.340 0.014 0.000 0.272 4 L C 1.136 178.030 176.870 0.039 0.000 1.189 4 L CA 0.066 54.941 54.840 0.057 0.000 0.846 4 L CB 0.533 42.640 42.059 0.079 0.000 1.111 4 L HN -0.028 nan 8.230 nan 0.000 0.475 5 K N 1.450 121.868 120.400 0.030 0.000 2.618 5 K HA 0.167 4.495 4.320 0.014 0.000 0.207 5 K C 0.257 176.872 176.600 0.024 0.000 1.058 5 K CA -0.098 56.204 56.287 0.025 0.000 1.086 5 K CB 0.406 32.917 32.500 0.019 0.000 0.827 5 K HN 0.721 nan 8.250 nan 0.000 0.481 6 T N -2.349 112.221 114.554 0.026 0.000 2.828 6 T HA 0.231 4.589 4.350 0.014 0.000 0.290 6 T C 1.385 176.107 174.700 0.038 0.000 1.019 6 T CA -0.370 61.747 62.100 0.028 0.000 1.031 6 T CB 1.548 70.428 68.868 0.021 0.000 1.001 6 T HN -0.104 nan 8.240 nan 0.000 0.531 7 S N 0.304 116.032 115.700 0.047 0.000 2.371 7 S HA 0.177 4.656 4.470 0.014 0.000 0.221 7 S C 1.574 176.216 174.600 0.069 0.000 1.036 7 S CA 0.346 58.579 58.200 0.054 0.000 0.965 7 S CB -0.322 62.911 63.200 0.054 0.000 0.845 7 S HN 0.702 nan 8.310 nan 0.000 0.475 8 I N -0.148 120.477 120.570 0.092 0.000 3.623 8 I HA 0.263 4.442 4.170 0.014 0.000 0.253 8 I C -0.256 175.905 176.117 0.072 0.000 1.144 8 I CA 0.024 61.389 61.300 0.108 0.000 1.461 8 I CB 0.229 38.349 38.000 0.199 0.000 1.575 8 I HN 0.029 nan 8.210 nan 0.000 0.445 9 I N 2.705 123.309 120.570 0.058 0.000 2.505 9 I HA 0.135 4.313 4.170 0.014 0.000 0.287 9 I C 0.982 177.103 176.117 0.006 0.000 1.104 9 I CA 0.761 62.060 61.300 -0.002 0.000 1.387 9 I CB 0.147 38.120 38.000 -0.046 0.000 1.404 9 I HN 0.586 nan 8.210 nan 0.000 0.528 10 G N 5.171 113.988 108.800 0.028 0.000 2.168 10 G HA2 -0.219 3.750 3.960 0.014 0.000 0.197 10 G HA3 -0.219 3.750 3.960 0.014 0.000 0.197 10 G C 1.087 176.031 174.900 0.074 0.000 0.997 10 G CA -0.293 44.843 45.100 0.061 0.000 0.658 10 G HN 0.628 nan 8.290 nan 0.000 0.513 11 R N -0.334 120.204 120.500 0.063 0.000 2.105 11 R HA 0.014 4.362 4.340 0.014 0.000 0.239 11 R C 1.128 177.469 176.300 0.068 0.000 1.135 11 R CA 1.290 57.427 56.100 0.061 0.000 0.967 11 R CB -0.010 30.325 30.300 0.059 0.000 0.861 11 R HN 0.418 nan 8.270 nan 0.000 0.442 12 R N -0.477 120.071 120.500 0.080 0.000 2.698 12 R HA 0.456 4.805 4.340 0.014 0.000 0.275 12 R C -1.523 174.845 176.300 0.113 0.000 1.001 12 R CA -0.685 55.467 56.100 0.086 0.000 0.896 12 R CB 2.941 33.290 30.300 0.082 0.000 1.218 12 R HN -0.171 nan 8.270 nan 0.000 0.462 13 V N 3.764 123.746 119.914 0.113 0.000 2.623 13 V HA 0.469 4.597 4.120 0.014 0.000 0.304 13 V C -0.508 175.646 176.094 0.100 0.000 1.054 13 V CA -0.657 61.728 62.300 0.143 0.000 0.882 13 V CB 2.141 34.066 31.823 0.169 0.000 1.002 13 V HN 0.609 nan 8.190 nan 0.000 0.424 14 I N 5.258 125.899 120.570 0.119 0.000 2.354 14 I HA 0.389 4.568 4.170 0.014 0.000 0.286 14 I C -0.945 175.206 176.117 0.056 0.000 1.007 14 I CA -0.644 60.675 61.300 0.032 0.000 1.167 14 I CB 1.141 39.176 38.000 0.058 0.000 1.320 14 I HN 0.693 nan 8.210 nan 0.000 0.458 15 Y N 7.896 128.091 120.300 -0.176 0.000 2.342 15 Y HA 0.635 5.192 4.550 0.013 0.000 0.334 15 Y C -1.568 174.186 175.900 -0.243 0.000 1.067 15 Y CA -0.683 57.352 58.100 -0.109 0.000 1.128 15 Y CB 0.959 39.333 38.460 -0.143 0.000 1.200 15 Y HN 0.297 nan 8.280 nan 0.000 0.464 16 F N 4.006 123.338 119.950 -1.030 0.000 2.540 16 F HA 0.362 4.897 4.527 0.014 0.000 0.317 16 F C 0.961 176.149 175.800 -1.021 0.000 1.104 16 F CA -0.812 56.662 58.000 -0.878 0.000 0.913 16 F CB 2.288 41.002 39.000 -0.476 0.000 1.170 16 F HN 0.586 nan 8.300 nan 0.000 0.450 17 Q N 0.624 120.128 119.800 -0.494 0.000 2.119 17 Q HA -0.088 4.260 4.340 0.014 0.000 0.201 17 Q C 0.123 176.085 176.000 -0.064 0.000 0.972 17 Q CA 1.354 57.039 55.803 -0.196 0.000 0.847 17 Q CB 0.451 29.164 28.738 -0.042 0.000 0.903 17 Q HN 0.693 nan 8.270 nan 0.000 0.433 18 E N -0.517 119.662 120.200 -0.035 0.000 2.372 18 E HA 0.569 4.928 4.350 0.014 0.000 0.279 18 E C -1.855 174.709 176.600 -0.060 0.000 0.946 18 E CA -0.394 55.992 56.400 -0.024 0.000 0.769 18 E CB 1.817 31.512 29.700 -0.008 0.000 1.230 18 E HN 0.072 nan 8.360 nan 0.000 0.442 19 I N 1.678 122.163 120.570 -0.142 0.000 3.093 19 I HA 0.261 4.439 4.170 0.014 0.000 0.308 19 I C 1.054 177.068 176.117 -0.172 0.000 1.303 19 I CA -0.330 60.808 61.300 -0.270 0.000 0.975 19 I CB 2.255 39.871 38.000 -0.641 0.000 1.286 19 I HN 0.848 nan 8.210 nan 0.000 0.459 20 T N 0.498 114.967 114.554 -0.143 0.000 2.698 20 T HA 0.039 4.397 4.350 0.014 0.000 0.260 20 T C 0.645 175.292 174.700 -0.088 0.000 1.044 20 T CA 0.893 62.945 62.100 -0.079 0.000 1.149 20 T CB -0.174 68.674 68.868 -0.034 0.000 0.864 20 T HN 0.509 nan 8.240 nan 0.000 0.419 21 S N 0.155 115.793 115.700 -0.103 0.000 2.584 21 S HA 0.412 4.890 4.470 0.014 0.000 0.280 21 S C 0.815 175.347 174.600 -0.115 0.000 1.162 21 S CA 0.015 58.153 58.200 -0.105 0.000 0.951 21 S CB 1.405 64.584 63.200 -0.036 0.000 1.108 21 S HN 0.529 nan 8.310 nan 0.000 0.464 22 T N 2.850 117.322 114.554 -0.136 0.000 2.867 22 T HA -0.080 4.278 4.350 0.014 0.000 0.268 22 T C 1.447 176.138 174.700 -0.016 0.000 1.057 22 T CA 1.600 63.641 62.100 -0.098 0.000 1.136 22 T CB -0.580 68.255 68.868 -0.054 0.000 0.874 22 T HN 0.519 nan 8.240 nan 0.000 0.466 23 N N 1.254 119.911 118.700 -0.072 0.000 2.142 23 N HA -0.048 4.700 4.740 0.014 0.000 0.186 23 N C 2.058 177.574 175.510 0.010 0.000 1.023 23 N CA 1.165 54.183 53.050 -0.054 0.000 0.852 23 N CB -0.242 38.161 38.487 -0.141 0.000 0.998 23 N HN 0.408 nan 8.380 nan 0.000 0.424 24 E N -0.139 120.083 120.200 0.037 0.000 2.077 24 E HA -0.144 4.215 4.350 0.014 0.000 0.193 24 E C 1.796 178.406 176.600 0.017 0.000 0.989 24 E CA 0.534 56.961 56.400 0.045 0.000 0.800 24 E CB -0.550 29.187 29.700 0.063 0.000 0.746 24 E HN 0.400 nan 8.360 nan 0.000 0.452 25 F N 1.527 121.418 119.950 -0.098 0.000 2.134 25 F HA -0.171 4.364 4.527 0.015 0.000 0.299 25 F C 2.244 178.010 175.800 -0.057 0.000 1.097 25 F CA 1.583 59.525 58.000 -0.097 0.000 1.264 25 F CB -0.191 38.701 39.000 -0.180 0.000 1.001 25 F HN -0.001 nan 8.300 nan 0.000 0.479 26 A N -0.012 122.884 122.820 0.128 0.000 1.930 26 A HA -0.181 4.147 4.320 0.014 0.000 0.217 26 A C 2.201 179.745 177.584 -0.067 0.000 1.175 26 A CA 1.779 53.849 52.037 0.056 0.000 0.627 26 A CB -0.604 18.444 19.000 0.081 0.000 0.815 26 A HN 0.451 nan 8.150 nan 0.000 0.443 27 K N -1.018 119.338 120.400 -0.073 0.000 2.103 27 K HA -0.049 4.280 4.320 0.014 0.000 0.204 27 K C 2.014 178.515 176.600 -0.165 0.000 1.052 27 K CA 1.682 57.914 56.287 -0.092 0.000 0.945 27 K CB -0.195 32.269 32.500 -0.059 0.000 0.722 27 K HN 0.461 nan 8.250 nan 0.000 0.443 28 T N 0.622 115.045 114.554 -0.220 0.000 2.851 28 T HA 0.010 4.368 4.350 0.014 0.000 0.262 28 T C 0.931 175.363 174.700 -0.446 0.000 1.043 28 T CA 0.487 62.408 62.100 -0.297 0.000 1.140 28 T CB 0.093 68.803 68.868 -0.264 0.000 0.872 28 T HN 0.055 nan 8.240 nan 0.000 0.446 29 S N 0.660 116.045 115.700 -0.525 0.000 2.603 29 S HA 0.321 4.799 4.470 0.014 0.000 0.268 29 S C -0.777 173.597 174.600 -0.377 0.000 1.317 29 S CA -0.569 57.310 58.200 -0.535 0.000 1.012 29 S CB 0.156 62.908 63.200 -0.748 0.000 0.926 29 S HN 0.266 nan 8.310 nan 0.000 0.539 30 Y N 1.753 121.989 120.300 -0.106 0.000 2.504 30 Y HA 0.450 5.009 4.550 0.014 0.000 0.351 30 Y C 0.072 175.964 175.900 -0.014 0.000 0.988 30 Y CA -0.291 57.782 58.100 -0.045 0.000 1.239 30 Y CB -0.313 38.130 38.460 -0.028 0.000 1.128 30 Y HN 0.312 nan 8.280 nan 0.000 0.525 31 L N 2.999 124.299 121.223 0.128 0.000 2.388 31 L HA 0.503 4.852 4.340 0.014 0.000 0.264 31 L C -0.252 176.676 176.870 0.096 0.000 0.998 31 L CA -1.134 53.773 54.840 0.110 0.000 0.817 31 L CB 2.410 44.527 42.059 0.098 0.000 1.338 31 L HN 0.426 nan 8.230 nan 0.000 0.414 32 E N 0.902 121.155 120.200 0.089 0.000 2.349 32 E HA 0.144 4.502 4.350 0.014 0.000 0.262 32 E C -0.617 176.022 176.600 0.064 0.000 1.088 32 E CA -0.627 55.817 56.400 0.073 0.000 0.899 32 E CB 1.314 31.054 29.700 0.067 0.000 1.044 32 E HN 0.468 nan 8.360 nan 0.000 0.420 33 E N 0.000 120.237 120.200 0.061 0.000 2.452 33 E HA 0.006 4.365 4.350 0.014 0.000 0.261 33 E C 0.600 177.227 176.600 0.045 0.000 0.987 33 E CA 0.944 57.375 56.400 0.052 0.000 0.926 33 E CB 0.134 29.882 29.700 0.080 0.000 0.934 33 E HN 0.737 nan 8.360 nan 0.000 0.452 34 G N 3.212 112.016 108.800 0.007 0.000 2.217 34 G HA2 -0.251 3.718 3.960 0.014 0.000 0.246 34 G HA3 -0.251 3.718 3.960 0.014 0.000 0.246 34 G C 0.352 175.269 174.900 0.027 0.000 0.990 34 G CA 0.235 45.338 45.100 0.004 0.000 0.627 34 G HN 0.619 nan 8.290 nan 0.000 0.522 35 T N 1.398 115.982 114.554 0.050 0.000 2.870 35 T HA 0.460 4.818 4.350 0.014 0.000 0.300 35 T C 0.430 175.185 174.700 0.092 0.000 0.989 35 T CA 0.211 62.363 62.100 0.085 0.000 1.139 35 T CB 2.037 70.971 68.868 0.110 0.000 0.920 35 T HN 0.467 nan 8.240 nan 0.000 0.537 36 V N 5.467 125.456 119.914 0.126 0.000 2.435 36 V HA 0.393 4.522 4.120 0.014 0.000 0.290 36 V C -0.050 176.162 176.094 0.197 0.000 1.030 36 V CA -0.901 61.491 62.300 0.153 0.000 0.881 36 V CB 1.414 33.362 31.823 0.209 0.000 0.983 36 V HN 0.692 nan 8.190 nan 0.000 0.445 37 I N 5.553 126.234 120.570 0.186 0.000 2.339 37 I HA 0.526 4.704 4.170 0.014 0.000 0.290 37 I C -0.197 176.023 176.117 0.172 0.000 0.994 37 I CA -0.322 61.098 61.300 0.199 0.000 1.191 37 I CB 1.425 39.532 38.000 0.179 0.000 1.343 37 I HN 0.377 nan 8.210 nan 0.000 0.458 38 V N 5.978 126.017 119.914 0.207 0.000 2.841 38 V HA 0.937 5.065 4.120 0.014 0.000 0.310 38 V C -0.921 175.277 176.094 0.173 0.000 1.090 38 V CA -0.298 62.115 62.300 0.189 0.000 0.930 38 V CB 2.112 34.051 31.823 0.193 0.000 1.014 38 V HN 0.905 nan 8.190 nan 0.000 0.425 39 A N 3.611 126.520 122.820 0.148 0.000 2.515 39 A HA 0.646 4.974 4.320 0.014 0.000 0.298 39 A C 0.159 177.869 177.584 0.210 0.000 1.059 39 A CA -0.404 51.691 52.037 0.096 0.000 0.698 39 A CB 1.608 20.607 19.000 -0.002 0.000 1.289 39 A HN 0.788 nan 8.150 nan 0.000 0.404 40 D N 0.508 121.003 120.400 0.158 0.000 2.144 40 D HA -0.029 4.619 4.640 0.014 0.000 0.199 40 D C 0.454 176.962 176.300 0.347 0.000 0.984 40 D CA 1.944 56.074 54.000 0.216 0.000 0.834 40 D CB 0.147 41.053 40.800 0.176 0.000 0.955 40 D HN 0.701 nan 8.370 nan 0.000 0.465 41 K N -0.755 119.809 120.400 0.274 0.000 2.551 41 K HA 0.470 4.798 4.320 0.014 0.000 0.269 41 K C -1.218 175.397 176.600 0.024 0.000 0.949 41 K CA -0.880 55.531 56.287 0.207 0.000 0.849 41 K CB 1.853 34.421 32.500 0.115 0.000 1.411 41 K HN -0.280 nan 8.250 nan 0.000 0.432 42 Q N 0.865 120.580 119.800 -0.141 0.000 2.353 42 Q HA 0.245 4.594 4.340 0.014 0.000 0.268 42 Q C -0.022 175.894 176.000 -0.140 0.000 1.045 42 Q CA -0.721 54.985 55.803 -0.162 0.000 0.811 42 Q CB 2.315 30.915 28.738 -0.230 0.000 1.305 42 Q HN 0.909 nan 8.270 nan 0.000 0.447 43 T N -1.467 113.030 114.554 -0.096 0.000 3.057 43 T HA 0.196 4.555 4.350 0.014 0.000 0.254 43 T C 0.950 175.614 174.700 -0.059 0.000 1.094 43 T CA 0.389 62.447 62.100 -0.071 0.000 1.088 43 T CB 0.208 69.047 68.868 -0.048 0.000 0.934 43 T HN 0.536 nan 8.240 nan 0.000 0.497 44 M N 1.709 121.277 119.600 -0.053 0.000 3.320 44 M HA 0.387 4.875 4.480 0.014 0.000 0.414 44 M C 0.534 176.845 176.300 0.018 0.000 1.553 44 M CA -0.743 54.551 55.300 -0.010 0.000 0.742 44 M CB 1.349 33.954 32.600 0.008 0.000 1.434 44 M HN 0.265 nan 8.290 nan 0.000 0.505 45 G N 0.668 109.445 108.800 -0.038 0.000 2.491 45 G HA2 0.344 4.312 3.960 0.014 0.000 0.242 45 G HA3 0.344 4.312 3.960 0.014 0.000 0.242 45 G C -0.724 174.223 174.900 0.078 0.000 1.266 45 G CA 0.203 45.274 45.100 -0.048 0.000 0.844 45 G HN 0.710 nan 8.290 nan 0.000 0.571 46 H N -1.262 117.825 119.070 0.028 0.000 3.016 46 H HA 0.759 5.324 4.556 0.015 0.000 0.362 46 H C 0.327 175.659 175.328 0.006 0.000 1.233 46 H CA -0.479 55.598 56.048 0.048 0.000 1.124 46 H CB 1.195 30.956 29.762 -0.002 0.000 1.850 46 H HN 0.702 nan 8.280 nan 0.000 0.549 47 G N 0.366 109.302 108.800 0.227 0.000 3.019 47 G HA2 0.392 4.360 3.960 0.014 0.000 0.152 47 G HA3 0.392 4.360 3.960 0.014 0.000 0.152 47 G C -0.513 174.490 174.900 0.172 0.000 1.320 47 G CA -1.381 43.786 45.100 0.112 0.000 1.013 47 G HN 0.615 nan 8.290 nan 0.000 0.593 48 R N -0.637 119.915 120.500 0.088 0.000 2.637 48 R HA 0.371 4.719 4.340 0.014 0.000 0.269 48 R C 0.127 176.438 176.300 0.017 0.000 1.089 48 R CA -0.406 55.719 56.100 0.042 0.000 1.177 48 R CB 0.349 30.648 30.300 -0.001 0.000 1.091 48 R HN 0.380 nan 8.270 nan 0.000 0.540 49 L N 1.692 122.898 121.223 -0.028 0.000 3.742 49 L HA -0.367 3.981 4.340 0.014 0.000 0.431 49 L C 0.479 177.318 176.870 -0.050 0.000 1.220 49 L CA 0.693 55.504 54.840 -0.048 0.000 0.863 49 L CB -1.707 40.327 42.059 -0.042 0.000 1.751 49 L HN 1.027 nan 8.230 nan 0.000 0.922 50 N N -0.147 118.500 118.700 -0.088 0.000 2.681 50 N HA -0.226 4.523 4.740 0.014 0.000 0.250 50 N C 0.506 176.014 175.510 -0.003 0.000 1.133 50 N CA 0.897 53.878 53.050 -0.116 0.000 0.732 50 N CB -0.069 38.334 38.487 -0.140 0.000 1.107 50 N HN 0.545 nan 8.380 nan 0.000 0.559 51 R N 1.488 122.017 120.500 0.047 0.000 2.590 51 R HA 0.081 4.429 4.340 0.014 0.000 0.274 51 R C 0.524 176.897 176.300 0.122 0.000 1.061 51 R CA 0.010 56.152 56.100 0.070 0.000 1.081 51 R CB 0.691 31.040 30.300 0.082 0.000 0.984 51 R HN 0.162 nan 8.270 nan 0.000 0.448 52 K N 3.001 123.451 120.400 0.084 0.000 2.350 52 K HA -0.005 4.324 4.320 0.014 0.000 0.279 52 K C -0.998 175.677 176.600 0.125 0.000 1.027 52 K CA -0.150 56.190 56.287 0.088 0.000 0.969 52 K CB 0.697 33.205 32.500 0.013 0.000 0.954 52 K HN 0.599 nan 8.250 nan 0.000 0.474 53 W N 6.280 127.528 121.300 -0.086 0.000 2.362 53 W HA 0.178 4.847 4.660 0.014 0.000 0.316 53 W C -0.926 175.446 176.519 -0.246 0.000 1.024 53 W CA -0.661 56.596 57.345 -0.146 0.000 1.270 53 W CB 1.114 30.470 29.460 -0.172 0.000 1.273 53 W HN 0.620 nan 8.180 nan 0.000 0.424 54 E N 3.196 122.990 120.200 -0.677 0.000 2.415 54 E HA 0.035 4.394 4.350 0.014 0.000 0.260 54 E C -0.202 175.899 176.600 -0.832 0.000 1.016 54 E CA 0.487 56.541 56.400 -0.577 0.000 0.924 54 E CB 0.999 30.424 29.700 -0.457 0.000 0.961 54 E HN 0.255 nan 8.360 nan 0.000 0.459 55 S N 4.733 120.020 115.700 -0.689 0.000 2.204 55 S HA 0.239 4.717 4.470 0.014 0.000 0.178 55 S C -2.224 172.125 174.600 -0.419 0.000 1.493 55 S CA -1.028 56.463 58.200 -1.183 0.000 1.266 55 S CB 0.758 63.189 63.200 -1.282 0.000 1.232 55 S HN 0.366 nan 8.310 nan 0.000 0.406 56 P HA 0.234 nan 4.420 nan 0.000 0.276 56 P C -0.314 177.216 177.300 0.383 0.000 1.261 56 P CA -0.402 62.786 63.100 0.147 0.000 0.800 56 P CB 0.789 32.540 31.700 0.084 0.000 1.066 57 E N -0.632 119.709 120.200 0.236 0.000 2.413 57 E HA 0.290 4.649 4.350 0.014 0.000 0.263 57 E C 1.059 177.753 176.600 0.157 0.000 1.015 57 E CA 1.089 57.615 56.400 0.210 0.000 0.916 57 E CB -0.261 29.511 29.700 0.121 0.000 0.947 57 E HN 0.811 nan 8.360 nan 0.000 0.440 58 G N 1.889 110.737 108.800 0.079 0.000 2.316 58 G HA2 -0.169 3.799 3.960 0.014 0.000 0.203 58 G HA3 -0.169 3.799 3.960 0.014 0.000 0.203 58 G C 0.433 175.255 174.900 -0.130 0.000 0.999 58 G CA -0.361 44.737 45.100 -0.004 0.000 0.649 58 G HN 0.811 nan 8.290 nan 0.000 0.489 59 G N -0.617 108.030 108.800 -0.255 0.000 2.552 59 G HA2 0.693 4.661 3.960 0.014 0.000 0.318 59 G HA3 0.693 4.661 3.960 0.014 0.000 0.318 59 G C -0.928 173.203 174.900 -1.282 0.000 1.240 59 G CA -0.624 43.957 45.100 -0.866 0.000 1.002 59 G HN 0.885 nan 8.290 nan 0.000 0.493 60 L N 0.417 120.883 121.223 -1.262 0.000 2.295 60 L HA 0.595 4.944 4.340 0.014 0.000 0.281 60 L C -1.439 175.086 176.870 -0.575 0.000 1.018 60 L CA -1.159 53.253 54.840 -0.713 0.000 0.841 60 L CB 0.358 42.240 42.059 -0.294 0.000 1.218 60 L HN 0.517 nan 8.230 nan 0.000 0.424 61 W N 7.712 129.068 121.300 0.092 0.000 2.362 61 W HA 0.625 5.291 4.660 0.011 0.000 0.316 61 W C -0.904 175.635 176.519 0.033 0.000 1.024 61 W CA -0.991 56.386 57.345 0.054 0.000 1.270 61 W CB 1.012 30.507 29.460 0.058 0.000 1.273 61 W HN 0.387 nan 8.180 nan 0.000 0.424 62 L N 0.562 121.898 121.223 0.189 0.000 2.479 62 L HA 0.938 5.287 4.340 0.014 0.000 0.255 62 L C -0.456 176.443 176.870 0.049 0.000 1.026 62 L CA -1.079 53.839 54.840 0.130 0.000 0.842 62 L CB 1.965 44.127 42.059 0.173 0.000 1.444 62 L HN 0.059 nan 8.230 nan 0.000 0.409 63 S N 0.760 116.488 115.700 0.047 0.000 2.549 63 S HA 0.871 5.349 4.470 0.014 0.000 0.280 63 S C -0.866 173.744 174.600 0.018 0.000 1.109 63 S CA -0.388 57.814 58.200 0.003 0.000 0.905 63 S CB 1.613 64.813 63.200 0.000 0.000 1.081 63 S HN 0.580 nan 8.310 nan 0.000 0.477 64 I N 1.688 122.240 120.570 -0.031 0.000 2.465 64 I HA 0.405 4.584 4.170 0.014 0.000 0.291 64 I C -0.762 175.314 176.117 -0.067 0.000 1.014 64 I CA -0.928 60.343 61.300 -0.047 0.000 1.093 64 I CB 1.931 39.866 38.000 -0.108 0.000 1.267 64 I HN 0.275 nan 8.210 nan 0.000 0.431 65 V N 7.162 127.053 119.914 -0.038 0.000 2.432 65 V HA 0.377 4.505 4.120 0.014 0.000 0.271 65 V C 0.085 176.127 176.094 -0.086 0.000 1.046 65 V CA -0.182 62.096 62.300 -0.037 0.000 0.945 65 V CB 0.795 32.626 31.823 0.013 0.000 0.992 65 V HN 0.447 nan 8.190 nan 0.000 0.471 66 L N 3.747 124.910 121.223 -0.100 0.000 2.354 66 L HA 0.618 4.966 4.340 0.014 0.000 0.264 66 L C 0.173 177.051 176.870 0.014 0.000 1.008 66 L CA -0.331 54.433 54.840 -0.126 0.000 0.819 66 L CB 2.261 44.156 42.059 -0.274 0.000 1.339 66 L HN 0.530 nan 8.230 nan 0.000 0.420 67 S N 2.062 117.827 115.700 0.109 0.000 2.300 67 S HA 0.322 4.801 4.470 0.014 0.000 0.172 67 S C -2.476 172.244 174.600 0.201 0.000 1.484 67 S CA -1.062 57.214 58.200 0.127 0.000 1.265 67 S CB 0.300 63.560 63.200 0.100 0.000 1.313 67 S HN 0.351 nan 8.310 nan 0.000 0.387 68 P HA 0.149 nan 4.420 nan 0.000 0.264 68 P C -0.872 176.528 177.300 0.166 0.000 1.193 68 P CA -0.219 63.065 63.100 0.306 0.000 0.763 68 P CB 0.497 32.451 31.700 0.423 0.000 0.810 69 K N 3.477 123.937 120.400 0.100 0.000 2.290 69 K HA 0.373 4.701 4.320 0.014 0.000 0.250 69 K C 0.022 176.628 176.600 0.010 0.000 1.092 69 K CA -0.535 55.780 56.287 0.047 0.000 1.006 69 K CB 0.492 33.006 32.500 0.024 0.000 1.549 69 K HN 0.426 nan 8.250 nan 0.000 0.436 70 V N -0.017 119.915 119.914 0.030 0.000 3.120 70 V HA 0.610 4.738 4.120 0.014 0.000 0.303 70 V C -2.803 173.306 176.094 0.024 0.000 1.238 70 V CA -2.315 59.980 62.300 -0.009 0.000 1.008 70 V CB 1.717 33.521 31.823 -0.032 0.000 1.064 70 V HN 0.272 nan 8.190 nan 0.000 0.434 71 P HA 0.230 nan 4.420 nan 0.000 0.269 71 P C 0.723 178.059 177.300 0.060 0.000 1.217 71 P CA -0.069 63.049 63.100 0.030 0.000 0.783 71 P CB 0.462 32.172 31.700 0.018 0.000 0.898 72 Q N 1.235 121.075 119.800 0.066 0.000 2.152 72 Q HA -0.258 4.090 4.340 0.014 0.000 0.206 72 Q C 1.760 177.824 176.000 0.107 0.000 0.985 72 Q CA 1.930 57.781 55.803 0.080 0.000 0.863 72 Q CB -0.151 28.629 28.738 0.069 0.000 0.904 72 Q HN 0.509 nan 8.270 nan 0.000 0.422 73 K N -0.176 120.296 120.400 0.120 0.000 2.360 73 K HA -0.144 4.184 4.320 0.014 0.000 0.201 73 K C 0.775 177.475 176.600 0.166 0.000 1.046 73 K CA 1.680 58.073 56.287 0.178 0.000 0.945 73 K CB 0.173 32.803 32.500 0.216 0.000 0.750 73 K HN 0.093 nan 8.250 nan 0.000 0.464 74 D N 0.824 121.303 120.400 0.132 0.000 2.366 74 D HA 0.059 4.707 4.640 0.014 0.000 0.205 74 D C 1.879 178.349 176.300 0.283 0.000 1.022 74 D CA 0.283 54.389 54.000 0.175 0.000 0.868 74 D CB 0.191 41.041 40.800 0.083 0.000 0.953 74 D HN 0.205 nan 8.370 nan 0.000 0.514 75 L N 1.089 122.436 121.223 0.206 0.000 2.079 75 L HA -0.129 4.220 4.340 0.014 0.000 0.210 75 L C -0.526 176.388 176.870 0.074 0.000 1.081 75 L CA 1.269 56.205 54.840 0.160 0.000 0.752 75 L CB -1.592 40.530 42.059 0.104 0.000 0.896 75 L HN -0.026 nan 8.230 nan 0.000 0.433 76 P HA -0.155 nan 4.420 nan 0.000 0.228 76 P C 1.045 178.261 177.300 -0.140 0.000 1.151 76 P CA 1.213 64.304 63.100 -0.015 0.000 0.770 76 P CB 0.001 31.744 31.700 0.072 0.000 0.786 77 K N -1.071 119.325 120.400 -0.006 0.000 2.418 77 K HA 0.112 4.441 4.320 0.014 0.000 0.195 77 K C 1.757 178.226 176.600 -0.218 0.000 1.035 77 K CA 0.379 56.666 56.287 -0.001 0.000 1.003 77 K CB -0.219 32.505 32.500 0.375 0.000 0.793 77 K HN 0.191 nan 8.250 nan 0.000 0.494 78 I N 0.724 121.118 120.570 -0.294 0.000 2.335 78 I HA -0.275 3.904 4.170 0.014 0.000 0.251 78 I C 2.283 178.219 176.117 -0.302 0.000 1.129 78 I CA 0.914 61.988 61.300 -0.375 0.000 1.402 78 I CB -0.300 37.544 38.000 -0.260 0.000 1.069 78 I HN 0.004 nan 8.210 nan 0.000 0.424 79 V N 0.847 120.544 119.914 -0.362 0.000 2.490 79 V HA -0.287 3.841 4.120 0.014 0.000 0.250 79 V C 2.261 178.210 176.094 -0.242 0.000 1.061 79 V CA 1.923 64.012 62.300 -0.351 0.000 1.064 79 V CB -0.453 31.082 31.823 -0.480 0.000 0.670 79 V HN 0.237 nan 8.190 nan 0.000 0.461 80 F N -0.016 119.851 119.950 -0.139 0.000 2.293 80 F HA -0.012 4.522 4.527 0.013 0.000 0.300 80 F C 2.097 177.839 175.800 -0.096 0.000 1.086 80 F CA 1.060 59.001 58.000 -0.099 0.000 1.375 80 F CB -0.912 38.062 39.000 -0.043 0.000 1.045 80 F HN 0.150 nan 8.300 nan 0.000 0.516 81 L N -0.601 120.636 121.223 0.023 0.000 2.046 81 L HA -0.141 4.208 4.340 0.014 0.000 0.208 81 L C 2.752 179.606 176.870 -0.027 0.000 1.077 81 L CA 1.452 56.276 54.840 -0.026 0.000 0.747 81 L CB -1.442 40.544 42.059 -0.122 0.000 0.896 81 L HN 0.242 nan 8.230 nan 0.000 0.432 82 G N -0.434 108.329 108.800 -0.061 0.000 2.404 82 G HA2 -0.205 3.764 3.960 0.014 0.000 0.215 82 G HA3 -0.205 3.764 3.960 0.014 0.000 0.215 82 G C 1.795 176.676 174.900 -0.032 0.000 1.174 82 G CA 0.774 45.834 45.100 -0.066 0.000 0.780 82 G HN 0.447 nan 8.290 nan 0.000 0.537 83 A N 0.148 122.966 122.820 -0.003 0.000 1.877 83 A HA 0.042 4.370 4.320 0.014 0.000 0.216 83 A C 2.607 180.208 177.584 0.028 0.000 1.186 83 A CA 1.973 54.023 52.037 0.022 0.000 0.620 83 A CB -0.730 18.313 19.000 0.071 0.000 0.822 83 A HN 0.270 nan 8.150 nan 0.000 0.443 84 V N -0.067 119.872 119.914 0.041 0.000 2.358 84 V HA -0.156 3.973 4.120 0.014 0.000 0.246 84 V C 2.813 178.917 176.094 0.016 0.000 1.047 84 V CA 1.838 64.154 62.300 0.027 0.000 1.035 84 V CB -1.465 30.378 31.823 0.033 0.000 0.658 84 V HN 0.623 nan 8.190 nan 0.000 0.452 85 G N -0.135 108.669 108.800 0.008 0.000 2.440 85 G HA2 -0.215 3.753 3.960 0.014 0.000 0.218 85 G HA3 -0.215 3.753 3.960 0.014 0.000 0.218 85 G C 1.667 176.566 174.900 -0.002 0.000 1.154 85 G CA 1.295 46.393 45.100 -0.003 0.000 0.767 85 G HN 0.388 nan 8.290 nan 0.000 0.552 86 V N 0.376 120.287 119.914 -0.005 0.000 2.358 86 V HA -0.157 3.972 4.120 0.014 0.000 0.246 86 V C 3.026 179.129 176.094 0.015 0.000 1.047 86 V CA 1.421 63.720 62.300 -0.001 0.000 1.035 86 V CB -0.312 31.508 31.823 -0.004 0.000 0.658 86 V HN 0.250 nan 8.190 nan 0.000 0.452 87 V N 0.037 119.961 119.914 0.017 0.000 2.287 87 V HA -0.282 3.847 4.120 0.014 0.000 0.248 87 V C 2.443 178.555 176.094 0.030 0.000 1.053 87 V CA 2.177 64.490 62.300 0.021 0.000 1.027 87 V CB -0.683 31.149 31.823 0.014 0.000 0.646 87 V HN 0.637 nan 8.190 nan 0.000 0.447 88 E N -0.267 119.949 120.200 0.027 0.000 2.077 88 E HA -0.205 4.153 4.350 0.014 0.000 0.193 88 E C 2.284 178.919 176.600 0.058 0.000 0.989 88 E CA 1.823 58.242 56.400 0.032 0.000 0.800 88 E CB -0.342 29.371 29.700 0.022 0.000 0.746 88 E HN 0.564 nan 8.360 nan 0.000 0.452 89 T N 1.684 116.281 114.554 0.071 0.000 2.777 89 T HA -0.095 4.264 4.350 0.014 0.000 0.266 89 T C 1.983 176.825 174.700 0.236 0.000 1.040 89 T CA 0.731 62.918 62.100 0.145 0.000 1.141 89 T CB -0.159 68.767 68.868 0.097 0.000 0.868 89 T HN 0.079 nan 8.240 nan 0.000 0.444 90 L N 0.422 121.724 121.223 0.132 0.000 2.083 90 L HA -0.113 4.236 4.340 0.014 0.000 0.209 90 L C 2.605 179.567 176.870 0.154 0.000 1.083 90 L CA 1.422 56.341 54.840 0.131 0.000 0.752 90 L CB -0.436 41.656 42.059 0.056 0.000 0.899 90 L HN 0.230 nan 8.230 nan 0.000 0.433 91 K N -0.039 120.420 120.400 0.097 0.000 2.147 91 K HA -0.174 4.154 4.320 0.014 0.000 0.205 91 K C 1.931 178.562 176.600 0.051 0.000 1.049 91 K CA 1.152 57.476 56.287 0.062 0.000 0.936 91 K CB -0.056 32.463 32.500 0.032 0.000 0.722 91 K HN 0.348 nan 8.250 nan 0.000 0.446 92 E N -0.265 119.971 120.200 0.060 0.000 2.204 92 E HA -0.139 4.219 4.350 0.014 0.000 0.195 92 E C 0.879 177.358 176.600 -0.202 0.000 0.990 92 E CA 0.913 57.271 56.400 -0.070 0.000 0.821 92 E CB 0.027 29.673 29.700 -0.090 0.000 0.750 92 E HN 0.254 nan 8.360 nan 0.000 0.477 93 F N -0.017 119.928 119.950 -0.007 0.000 2.660 93 F HA 0.167 4.700 4.527 0.010 0.000 0.302 93 F C 0.611 176.408 175.800 -0.005 0.000 1.103 93 F CA -0.053 57.944 58.000 -0.006 0.000 1.340 93 F CB 0.546 39.543 39.000 -0.006 0.000 1.048 93 F HN -0.278 nan 8.300 nan 0.000 0.551 94 S N 0.859 116.623 115.700 0.107 0.000 3.748 94 S HA -0.195 4.283 4.470 0.014 0.000 0.329 94 S C 0.001 174.644 174.600 0.072 0.000 1.104 94 S CA 0.193 58.432 58.200 0.064 0.000 0.954 94 S CB -2.043 61.182 63.200 0.041 0.000 0.910 94 S HN 0.309 nan 8.310 nan 0.000 0.494 95 I N 1.312 121.934 120.570 0.087 0.000 2.404 95 I HA 0.274 4.452 4.170 0.014 0.000 0.293 95 I C 0.215 176.355 176.117 0.039 0.000 0.992 95 I CA -0.608 60.727 61.300 0.059 0.000 1.149 95 I CB 1.421 39.456 38.000 0.059 0.000 1.315 95 I HN -0.040 nan 8.210 nan 0.000 0.446 96 D N 6.013 126.426 120.400 0.021 0.000 2.551 96 D HA 0.178 4.827 4.640 0.014 0.000 0.223 96 D C 0.366 176.661 176.300 -0.008 0.000 1.144 96 D CA -0.009 53.994 54.000 0.005 0.000 1.025 96 D CB 0.237 41.035 40.800 -0.002 0.000 1.085 96 D HN 0.635 nan 8.370 nan 0.000 0.506 97 G N 2.795 111.595 108.800 -0.000 0.000 2.390 97 G HA2 0.428 4.396 3.960 0.014 0.000 0.270 97 G HA3 0.428 4.396 3.960 0.014 0.000 0.270 97 G C -0.065 174.820 174.900 -0.024 0.000 1.211 97 G CA -0.654 44.441 45.100 -0.009 0.000 0.842 97 G HN 0.228 nan 8.290 nan 0.000 0.519 98 R N 1.698 122.168 120.500 -0.049 0.000 2.686 98 R HA 0.363 4.711 4.340 0.014 0.000 0.286 98 R C -0.349 175.933 176.300 -0.029 0.000 0.969 98 R CA -0.986 55.078 56.100 -0.060 0.000 0.898 98 R CB 2.032 32.251 30.300 -0.134 0.000 1.183 98 R HN 0.479 nan 8.270 nan 0.000 0.456 99 I N 2.120 122.695 120.570 0.008 0.000 2.441 99 I HA 0.139 4.317 4.170 0.014 0.000 0.287 99 I C 0.827 177.017 176.117 0.122 0.000 1.049 99 I CA -0.037 61.297 61.300 0.056 0.000 1.381 99 I CB 0.640 38.678 38.000 0.064 0.000 1.409 99 I HN 0.208 nan 8.210 nan 0.000 0.523 100 K N 7.432 127.925 120.400 0.154 0.000 2.281 100 K HA 0.122 4.450 4.320 0.014 0.000 0.272 100 K C -0.704 176.011 176.600 0.191 0.000 1.048 100 K CA -0.651 55.799 56.287 0.272 0.000 0.898 100 K CB 0.692 33.375 32.500 0.304 0.000 1.128 100 K HN 0.536 nan 8.250 nan 0.000 0.460 101 W N 8.129 129.449 121.300 0.032 0.000 2.314 101 W HA 0.009 4.677 4.660 0.012 0.000 0.339 101 W C -1.912 174.437 176.519 -0.284 0.000 1.293 101 W CA -0.953 56.373 57.345 -0.032 0.000 1.288 101 W CB 0.922 30.390 29.460 0.012 0.000 1.186 101 W HN 0.540 nan 8.180 nan 0.000 0.566 102 P HA 0.045 nan 4.420 nan 0.000 0.291 102 P C -0.101 176.926 177.300 -0.456 0.000 1.341 102 P CA 0.430 62.983 63.100 -0.912 0.000 0.999 102 P CB 0.493 31.221 31.700 -1.619 0.000 1.501 103 N N -0.134 118.290 118.700 -0.460 0.000 2.241 103 N HA 0.308 5.056 4.740 0.014 0.000 0.238 103 N C -0.331 175.103 175.510 -0.127 0.000 1.244 103 N CA -0.425 52.462 53.050 -0.271 0.000 0.880 103 N CB 0.800 39.117 38.487 -0.283 0.000 1.179 103 N HN -0.080 nan 8.380 nan 0.000 0.513 104 A N -0.029 122.754 122.820 -0.061 0.000 2.469 104 A HA 0.764 5.093 4.320 0.014 0.000 0.299 104 A C -1.243 176.371 177.584 0.050 0.000 1.098 104 A CA -0.586 51.465 52.037 0.023 0.000 0.737 104 A CB 2.010 21.059 19.000 0.081 0.000 1.312 104 A HN -0.030 nan 8.150 nan 0.000 0.414 105 V N 1.625 121.578 119.914 0.066 0.000 2.540 105 V HA 0.541 4.669 4.120 0.014 0.000 0.302 105 V C -0.504 175.624 176.094 0.057 0.000 1.035 105 V CA -0.283 62.048 62.300 0.050 0.000 0.873 105 V CB 1.262 33.108 31.823 0.038 0.000 0.992 105 V HN 0.757 nan 8.190 nan 0.000 0.428 106 L N 4.310 125.542 121.223 0.015 0.000 2.319 106 L HA 0.805 5.153 4.340 0.014 0.000 0.267 106 L C -0.969 175.874 176.870 -0.045 0.000 1.011 106 L CA -1.087 53.749 54.840 -0.006 0.000 0.818 106 L CB 2.330 44.352 42.059 -0.061 0.000 1.316 106 L HN 0.312 nan 8.230 nan 0.000 0.432 107 V N 1.498 121.399 119.914 -0.021 0.000 2.447 107 V HA 0.309 4.438 4.120 0.014 0.000 0.292 107 V C -0.305 175.787 176.094 -0.003 0.000 1.021 107 V CA -0.663 61.625 62.300 -0.020 0.000 0.850 107 V CB 1.268 33.096 31.823 0.007 0.000 1.005 107 V HN 0.879 nan 8.190 nan 0.000 0.426 108 N N 4.301 122.989 118.700 -0.020 0.000 2.740 108 N HA -0.257 4.492 4.740 0.014 0.000 0.248 108 N C 0.163 175.775 175.510 0.170 0.000 1.062 108 N CA 1.222 54.311 53.050 0.065 0.000 0.704 108 N CB -1.246 37.281 38.487 0.067 0.000 0.968 108 N HN 0.968 nan 8.380 nan 0.000 0.547 109 Y N -3.179 117.097 120.300 -0.039 0.000 4.881 109 Y HA -0.330 4.225 4.550 0.008 0.000 0.241 109 Y C 0.556 176.474 175.900 0.031 0.000 0.985 109 Y CA 1.474 59.552 58.100 -0.037 0.000 1.976 109 Y CB -1.345 37.067 38.460 -0.080 0.000 1.528 109 Y HN 0.237 nan 8.280 nan 0.000 0.581 110 K N 1.123 121.599 120.400 0.127 0.000 2.185 110 K HA 0.338 4.666 4.320 0.014 0.000 0.269 110 K C 0.076 176.733 176.600 0.096 0.000 0.987 110 K CA -1.021 55.332 56.287 0.110 0.000 0.865 110 K CB 1.440 33.988 32.500 0.080 0.000 1.090 110 K HN -0.002 nan 8.250 nan 0.000 0.450 111 K N 3.601 124.071 120.400 0.117 0.000 2.402 111 K HA 0.039 4.368 4.320 0.014 0.000 0.285 111 K C 0.388 177.067 176.600 0.131 0.000 1.054 111 K CA 0.179 56.549 56.287 0.137 0.000 1.001 111 K CB 0.322 32.926 32.500 0.173 0.000 0.946 111 K HN 0.625 nan 8.250 nan 0.000 0.473 112 I N 2.737 123.387 120.570 0.134 0.000 4.035 112 I HA 0.213 4.391 4.170 0.014 0.000 0.321 112 I C -0.374 175.866 176.117 0.204 0.000 1.289 112 I CA 0.067 61.444 61.300 0.129 0.000 1.236 112 I CB 0.607 38.650 38.000 0.070 0.000 1.076 112 I HN 0.677 nan 8.210 nan 0.000 0.418 113 A N -0.437 122.527 122.820 0.239 0.000 2.604 113 A HA 0.737 5.065 4.320 0.014 0.000 0.295 113 A C -0.768 176.934 177.584 0.197 0.000 1.067 113 A CA -0.129 52.065 52.037 0.261 0.000 0.683 113 A CB 0.977 20.048 19.000 0.118 0.000 1.281 113 A HN 0.163 nan 8.150 nan 0.000 0.407 114 G N -0.498 108.303 108.800 0.000 0.000 2.620 114 G HA2 0.648 4.617 3.960 0.014 0.000 0.301 114 G HA3 0.648 4.617 3.960 0.014 0.000 0.301 114 G C -1.549 173.161 174.900 -0.317 0.000 1.347 114 G CA -0.549 44.421 45.100 -0.216 0.000 0.971 114 G HN 1.209 nan 8.290 nan 0.000 0.488 115 V N 1.343 121.115 119.914 -0.237 0.000 2.604 115 V HA 0.676 4.804 4.120 0.014 0.000 0.305 115 V C -0.883 175.080 176.094 -0.219 0.000 1.043 115 V CA -0.805 61.362 62.300 -0.222 0.000 0.888 115 V CB 1.678 33.402 31.823 -0.165 0.000 0.995 115 V HN 0.706 nan 8.190 nan 0.000 0.429 116 L N 5.783 126.876 121.223 -0.218 0.000 2.446 116 L HA 0.699 5.047 4.340 0.014 0.000 0.268 116 L C -0.857 175.928 176.870 -0.142 0.000 0.975 116 L CA -0.064 54.674 54.840 -0.170 0.000 0.848 116 L CB 1.882 43.829 42.059 -0.188 0.000 1.225 116 L HN 0.444 nan 8.230 nan 0.000 0.410 117 V N 4.599 124.439 119.914 -0.124 0.000 2.394 117 V HA 0.555 4.684 4.120 0.014 0.000 0.282 117 V C -0.239 175.811 176.094 -0.073 0.000 1.031 117 V CA -0.509 61.724 62.300 -0.110 0.000 0.881 117 V CB 1.536 33.278 31.823 -0.135 0.000 0.982 117 V HN 0.757 nan 8.190 nan 0.000 0.451 118 E N 2.689 122.854 120.200 -0.058 0.000 2.272 118 E HA 0.745 5.103 4.350 0.014 0.000 0.269 118 E C -0.239 176.340 176.600 -0.034 0.000 0.877 118 E CA -0.642 55.737 56.400 -0.035 0.000 0.755 118 E CB 2.569 32.260 29.700 -0.015 0.000 1.192 118 E HN 0.869 nan 8.360 nan 0.000 0.422 119 G N 1.978 110.763 108.800 -0.025 0.000 2.766 119 G HA2 0.328 4.296 3.960 0.014 0.000 0.297 119 G HA3 0.328 4.296 3.960 0.014 0.000 0.297 119 G C -1.472 173.422 174.900 -0.010 0.000 1.431 119 G CA -0.642 44.448 45.100 -0.017 0.000 1.042 119 G HN 0.263 nan 8.290 nan 0.000 0.542 120 K N 2.162 122.557 120.400 -0.008 0.000 2.473 120 K HA 0.534 4.862 4.320 0.014 0.000 0.246 120 K C 1.132 177.736 176.600 0.007 0.000 1.011 120 K CA 0.349 56.633 56.287 -0.004 0.000 0.984 120 K CB 0.437 32.929 32.500 -0.012 0.000 1.250 120 K HN 1.474 nan 8.250 nan 0.000 0.454 121 G N 4.129 112.938 108.800 0.014 0.000 2.677 121 G HA2 -0.423 3.546 3.960 0.014 0.000 0.321 121 G HA3 -0.423 3.546 3.960 0.014 0.000 0.321 121 G C 0.754 175.673 174.900 0.031 0.000 1.181 121 G CA 0.576 45.689 45.100 0.023 0.000 0.965 121 G HN 0.676 nan 8.290 nan 0.000 0.548 122 D N 1.290 121.710 120.400 0.033 0.000 2.117 122 D HA -0.038 4.611 4.640 0.014 0.000 0.198 122 D C 1.253 177.579 176.300 0.043 0.000 0.982 122 D CA 1.322 55.347 54.000 0.042 0.000 0.828 122 D CB 0.003 40.828 40.800 0.043 0.000 0.967 122 D HN 0.435 nan 8.370 nan 0.000 0.464 123 K N 0.849 121.267 120.400 0.029 0.000 2.227 123 K HA 0.240 4.568 4.320 0.014 0.000 0.280 123 K C -0.763 175.840 176.600 0.006 0.000 1.041 123 K CA -0.465 55.834 56.287 0.020 0.000 0.905 123 K CB 0.992 33.498 32.500 0.009 0.000 1.068 123 K HN -0.074 nan 8.250 nan 0.000 0.470 124 I N 4.746 125.316 120.570 -0.000 0.000 2.433 124 I HA 0.259 4.438 4.170 0.014 0.000 0.292 124 I C -0.421 175.668 176.117 -0.047 0.000 1.001 124 I CA -0.946 60.342 61.300 -0.020 0.000 1.119 124 I CB 1.735 39.727 38.000 -0.012 0.000 1.289 124 I HN 0.311 nan 8.210 nan 0.000 0.438 125 V N 6.750 126.633 119.914 -0.053 0.000 2.384 125 V HA 0.328 4.457 4.120 0.014 0.000 0.287 125 V C -0.260 175.782 176.094 -0.086 0.000 1.020 125 V CA -0.744 61.519 62.300 -0.061 0.000 0.850 125 V CB 2.080 33.877 31.823 -0.044 0.000 0.987 125 V HN 0.461 nan 8.190 nan 0.000 0.436 126 L N 5.802 126.961 121.223 -0.106 0.000 2.264 126 L HA 0.805 5.154 4.340 0.014 0.000 0.287 126 L C 0.508 177.309 176.870 -0.115 0.000 1.039 126 L CA 0.241 55.004 54.840 -0.128 0.000 0.829 126 L CB 0.699 42.664 42.059 -0.157 0.000 1.211 126 L HN 0.648 nan 8.230 nan 0.000 0.427 127 G N 6.078 114.798 108.800 -0.132 0.000 2.348 127 G HA2 0.648 4.616 3.960 0.014 0.000 0.312 127 G HA3 0.648 4.616 3.960 0.014 0.000 0.312 127 G C -0.885 173.912 174.900 -0.172 0.000 1.126 127 G CA -0.445 44.567 45.100 -0.147 0.000 0.865 127 G HN 0.602 nan 8.290 nan 0.000 0.474 128 I N 1.262 121.751 120.570 -0.134 0.000 2.534 128 I HA 0.480 4.658 4.170 0.014 0.000 0.288 128 I C 0.230 176.313 176.117 -0.058 0.000 1.077 128 I CA -0.840 60.384 61.300 -0.127 0.000 1.051 128 I CB 2.691 40.645 38.000 -0.077 0.000 1.234 128 I HN 0.597 nan 8.210 nan 0.000 0.425 129 G N 6.145 114.883 108.800 -0.104 0.000 2.557 129 G HA2 0.657 4.625 3.960 0.014 0.000 0.310 129 G HA3 0.657 4.625 3.960 0.014 0.000 0.310 129 G C -1.701 173.426 174.900 0.377 0.000 1.328 129 G CA -0.369 44.897 45.100 0.277 0.000 0.945 129 G HN 0.375 nan 8.290 nan 0.000 0.494 130 L N 2.226 123.596 121.223 0.245 0.000 2.376 130 L HA 0.519 4.867 4.340 0.014 0.000 0.275 130 L C -0.902 175.947 176.870 -0.035 0.000 0.987 130 L CA -1.070 53.833 54.840 0.106 0.000 0.828 130 L CB 1.722 43.758 42.059 -0.037 0.000 1.249 130 L HN 0.356 nan 8.230 nan 0.000 0.409 131 N N 4.095 122.863 118.700 0.113 0.000 2.420 131 N HA 0.222 4.970 4.740 0.014 0.000 0.262 131 N C 0.379 175.849 175.510 -0.067 0.000 1.144 131 N CA -0.037 53.043 53.050 0.050 0.000 0.952 131 N CB 1.918 40.479 38.487 0.124 0.000 1.081 131 N HN 0.557 nan 8.380 nan 0.000 0.480 132 V N 2.518 122.345 119.914 -0.145 0.000 2.988 132 V HA 0.086 4.215 4.120 0.014 0.000 0.223 132 V C 1.279 177.316 176.094 -0.095 0.000 1.144 132 V CA 0.471 62.680 62.300 -0.153 0.000 1.242 132 V CB -0.032 31.662 31.823 -0.216 0.000 1.073 132 V HN 0.564 nan 8.190 nan 0.000 0.508 133 N N 1.014 119.664 118.700 -0.083 0.000 2.205 133 N HA 0.091 4.839 4.740 0.014 0.000 0.201 133 N C 0.238 175.746 175.510 -0.005 0.000 1.128 133 N CA -0.067 52.959 53.050 -0.040 0.000 0.867 133 N CB 0.012 38.474 38.487 -0.040 0.000 0.996 133 N HN 0.659 nan 8.380 nan 0.000 0.503 134 N N 1.021 119.731 118.700 0.017 0.000 2.424 134 N HA 0.054 4.802 4.740 0.014 0.000 0.257 134 N C -0.134 175.409 175.510 0.054 0.000 1.250 134 N CA 0.071 53.163 53.050 0.071 0.000 0.946 134 N CB 1.308 39.907 38.487 0.186 0.000 1.175 134 N HN -0.153 nan 8.380 nan 0.000 0.477 135 K N -0.249 120.179 120.400 0.046 0.000 2.295 135 K HA 0.266 4.594 4.320 0.014 0.000 0.270 135 K C -0.073 176.532 176.600 0.010 0.000 1.011 135 K CA -0.577 55.721 56.287 0.018 0.000 0.953 135 K CB 0.923 33.426 32.500 0.007 0.000 0.956 135 K HN 0.551 nan 8.250 nan 0.000 0.477 136 V N -0.507 119.399 119.914 -0.012 0.000 3.001 136 V HA 0.615 4.744 4.120 0.014 0.000 0.314 136 V C -2.413 173.642 176.094 -0.064 0.000 1.099 136 V CA -2.135 60.138 62.300 -0.045 0.000 0.989 136 V CB 1.392 33.198 31.823 -0.027 0.000 1.040 136 V HN 0.723 nan 8.190 nan 0.000 0.434 137 P HA 0.297 nan 4.420 nan 0.000 0.275 137 P C -0.628 176.640 177.300 -0.053 0.000 1.228 137 P CA -0.342 62.704 63.100 -0.089 0.000 0.786 137 P CB 0.414 32.033 31.700 -0.134 0.000 0.927 138 N N 0.580 119.259 118.700 -0.034 0.000 2.407 138 N HA 0.188 4.936 4.740 0.014 0.000 0.250 138 N C 1.571 177.077 175.510 -0.005 0.000 1.236 138 N CA 1.502 54.544 53.050 -0.014 0.000 0.879 138 N CB -0.160 38.322 38.487 -0.009 0.000 1.088 138 N HN 0.822 nan 8.380 nan 0.000 0.450 139 G N -1.223 107.584 108.800 0.013 0.000 2.176 139 G HA2 -0.091 3.877 3.960 0.014 0.000 0.232 139 G HA3 -0.091 3.877 3.960 0.014 0.000 0.232 139 G C 0.059 174.984 174.900 0.041 0.000 0.986 139 G CA 0.304 45.423 45.100 0.033 0.000 0.643 139 G HN 0.937 nan 8.290 nan 0.000 0.522 140 A N -1.513 121.318 122.820 0.018 0.000 2.437 140 A HA 1.007 5.335 4.320 0.014 0.000 0.288 140 A C -0.034 177.565 177.584 0.026 0.000 1.201 140 A CA 0.543 52.594 52.037 0.023 0.000 0.795 140 A CB 1.829 20.815 19.000 -0.024 0.000 1.359 140 A HN 1.320 nan 8.150 nan 0.000 0.435 141 T N -1.182 113.394 114.554 0.036 0.000 2.754 141 T HA 0.737 5.095 4.350 0.014 0.000 0.296 141 T C -0.801 173.919 174.700 0.034 0.000 1.205 141 T CA 0.320 62.439 62.100 0.031 0.000 1.009 141 T CB 1.333 70.222 68.868 0.035 0.000 1.368 141 T HN 1.999 nan 8.240 nan 0.000 0.509 142 S N 0.449 116.161 115.700 0.021 0.000 2.638 142 S HA 0.471 4.950 4.470 0.014 0.000 0.274 142 S C 1.171 175.765 174.600 -0.011 0.000 1.157 142 S CA -0.876 57.330 58.200 0.009 0.000 0.826 142 S CB 1.175 64.378 63.200 0.006 0.000 1.139 142 S HN 0.727 nan 8.310 nan 0.000 0.474 143 M N 1.179 120.754 119.600 -0.042 0.000 2.108 143 M HA -0.081 4.408 4.480 0.014 0.000 0.261 143 M C 2.300 178.577 176.300 -0.038 0.000 1.066 143 M CA 1.866 57.129 55.300 -0.062 0.000 1.107 143 M CB -0.567 31.945 32.600 -0.147 0.000 1.356 143 M HN 0.886 nan 8.290 nan 0.000 0.406 144 K N 1.130 121.507 120.400 -0.038 0.000 2.057 144 K HA -0.146 4.183 4.320 0.014 0.000 0.207 144 K C 1.757 178.355 176.600 -0.004 0.000 1.049 144 K CA 1.292 57.567 56.287 -0.020 0.000 0.931 144 K CB -0.134 32.354 32.500 -0.020 0.000 0.714 144 K HN 0.298 nan 8.250 nan 0.000 0.440 145 L N 0.836 122.058 121.223 -0.001 0.000 2.141 145 L HA -0.140 4.209 4.340 0.014 0.000 0.209 145 L C 2.405 179.281 176.870 0.010 0.000 1.094 145 L CA 0.908 55.751 54.840 0.006 0.000 0.763 145 L CB -0.272 41.792 42.059 0.008 0.000 0.908 145 L HN 0.218 nan 8.230 nan 0.000 0.437 146 E N 0.068 120.274 120.200 0.010 0.000 2.112 146 E HA -0.073 4.285 4.350 0.014 0.000 0.190 146 E C 2.267 178.878 176.600 0.019 0.000 0.979 146 E CA 0.995 57.404 56.400 0.015 0.000 0.814 146 E CB 0.016 29.725 29.700 0.016 0.000 0.762 146 E HN 0.489 nan 8.360 nan 0.000 0.460 147 L N -0.676 120.559 121.223 0.020 0.000 2.446 147 L HA 0.149 4.498 4.340 0.014 0.000 0.219 147 L C 1.421 178.305 176.870 0.023 0.000 1.116 147 L CA 0.545 55.403 54.840 0.029 0.000 0.844 147 L CB -0.023 42.061 42.059 0.041 0.000 0.970 147 L HN 0.240 nan 8.230 nan 0.000 0.457 148 G N 0.614 109.424 108.800 0.016 0.000 2.143 148 G HA2 -0.271 3.697 3.960 0.014 0.000 0.249 148 G HA3 -0.271 3.697 3.960 0.014 0.000 0.249 148 G C 0.195 175.103 174.900 0.013 0.000 0.981 148 G CA 0.329 45.437 45.100 0.014 0.000 0.665 148 G HN 0.509 nan 8.290 nan 0.000 0.528 149 S N -1.500 114.208 115.700 0.014 0.000 2.565 149 S HA 0.637 5.116 4.470 0.014 0.000 0.269 149 S C -0.610 173.995 174.600 0.009 0.000 1.153 149 S CA -0.037 58.171 58.200 0.014 0.000 0.835 149 S CB 2.193 65.406 63.200 0.021 0.000 1.122 149 S HN 0.822 nan 8.310 nan 0.000 0.462 150 E N 0.605 120.809 120.200 0.006 0.000 2.415 150 E HA 0.425 4.784 4.350 0.014 0.000 0.262 150 E C -1.071 175.530 176.600 0.002 0.000 1.038 150 E CA -0.454 55.944 56.400 -0.003 0.000 0.921 150 E CB 0.611 30.309 29.700 -0.003 0.000 0.950 150 E HN 0.507 nan 8.360 nan 0.000 0.438 151 V N 5.655 125.554 119.914 -0.024 0.000 2.495 151 V HA 0.293 4.421 4.120 0.014 0.000 0.298 151 V C -2.287 173.790 176.094 -0.029 0.000 1.031 151 V CA -2.049 60.238 62.300 -0.022 0.000 0.871 151 V CB 1.603 33.347 31.823 -0.132 0.000 0.988 151 V HN 0.764 nan 8.190 nan 0.000 0.432 152 P HA 0.050 nan 4.420 nan 0.000 0.260 152 P C 0.655 177.951 177.300 -0.007 0.000 1.207 152 P CA -0.036 63.077 63.100 0.022 0.000 0.780 152 P CB 0.543 32.283 31.700 0.067 0.000 0.789 153 L N 5.382 126.580 121.223 -0.041 0.000 2.043 153 L HA -0.184 4.164 4.340 0.014 0.000 0.212 153 L C 1.775 178.642 176.870 -0.005 0.000 1.075 153 L CA 1.871 56.673 54.840 -0.063 0.000 0.752 153 L CB -1.197 40.812 42.059 -0.083 0.000 0.891 153 L HN 0.283 nan 8.230 nan 0.000 0.432 154 L N -1.408 119.819 121.223 0.006 0.000 2.131 154 L HA -0.141 4.207 4.340 0.014 0.000 0.210 154 L C 2.425 179.383 176.870 0.147 0.000 1.092 154 L CA 1.858 56.728 54.840 0.051 0.000 0.759 154 L CB -0.733 41.323 42.059 -0.006 0.000 0.903 154 L HN 0.253 nan 8.230 nan 0.000 0.435 155 S N -1.196 114.585 115.700 0.134 0.000 2.383 155 S HA -0.131 4.347 4.470 0.014 0.000 0.227 155 S C 1.936 176.702 174.600 0.277 0.000 1.026 155 S CA 1.332 59.660 58.200 0.214 0.000 0.981 155 S CB -0.344 63.021 63.200 0.275 0.000 0.818 155 S HN 0.358 nan 8.310 nan 0.000 0.472 156 V N 1.285 121.282 119.914 0.139 0.000 2.358 156 V HA -0.148 3.981 4.120 0.014 0.000 0.246 156 V C 1.851 177.992 176.094 0.078 0.000 1.047 156 V CA 1.753 64.053 62.300 0.000 0.000 1.035 156 V CB -0.762 30.918 31.823 -0.239 0.000 0.658 156 V HN 0.505 nan 8.190 nan 0.000 0.452 157 F N 1.402 121.334 119.950 -0.030 0.000 2.069 157 F HA -0.213 4.322 4.527 0.012 0.000 0.298 157 F C 2.629 178.437 175.800 0.013 0.000 1.113 157 F CA 1.908 59.895 58.000 -0.020 0.000 1.214 157 F CB -0.291 38.693 39.000 -0.027 0.000 0.978 157 F HN -0.056 nan 8.300 nan 0.000 0.474 158 R N -0.339 120.250 120.500 0.148 0.000 2.083 158 R HA -0.188 4.161 4.340 0.014 0.000 0.237 158 R C 2.634 178.912 176.300 -0.037 0.000 1.137 158 R CA 1.574 57.699 56.100 0.042 0.000 0.951 158 R CB -0.977 29.400 30.300 0.129 0.000 0.851 158 R HN 0.368 nan 8.270 nan 0.000 0.434 159 S N 0.897 116.624 115.700 0.045 0.000 2.353 159 S HA -0.152 4.327 4.470 0.014 0.000 0.222 159 S C 1.923 176.514 174.600 -0.015 0.000 1.035 159 S CA 1.239 59.473 58.200 0.057 0.000 1.025 159 S CB -0.220 63.111 63.200 0.219 0.000 0.902 159 S HN 0.232 nan 8.310 nan 0.000 0.440 160 L N 1.664 122.850 121.223 -0.062 0.000 2.046 160 L HA 0.007 4.355 4.340 0.014 0.000 0.208 160 L C 2.107 178.872 176.870 -0.176 0.000 1.077 160 L CA 1.651 56.425 54.840 -0.110 0.000 0.747 160 L CB -0.689 41.291 42.059 -0.131 0.000 0.896 160 L HN 0.340 nan 8.230 nan 0.000 0.432 161 I N -0.734 119.645 120.570 -0.318 0.000 2.226 161 I HA -0.258 3.921 4.170 0.014 0.000 0.245 161 I C 2.364 178.392 176.117 -0.149 0.000 1.100 161 I CA 1.561 62.675 61.300 -0.310 0.000 1.374 161 I CB -1.821 35.871 38.000 -0.512 0.000 1.057 161 I HN 0.290 nan 8.210 nan 0.000 0.413 162 T N 1.469 115.958 114.554 -0.109 0.000 2.708 162 T HA -0.131 4.228 4.350 0.014 0.000 0.266 162 T C 1.759 176.443 174.700 -0.026 0.000 1.037 162 T CA 1.372 63.443 62.100 -0.047 0.000 1.146 162 T CB -0.188 68.663 68.868 -0.028 0.000 0.865 162 T HN 0.284 nan 8.240 nan 0.000 0.435 163 N N 1.253 119.936 118.700 -0.029 0.000 2.084 163 N HA 0.028 4.777 4.740 0.014 0.000 0.190 163 N C 1.938 177.447 175.510 -0.001 0.000 1.030 163 N CA 0.877 53.922 53.050 -0.009 0.000 0.849 163 N CB -0.536 37.948 38.487 -0.006 0.000 1.012 163 N HN 0.339 nan 8.380 nan 0.000 0.423 164 L N 0.665 121.873 121.223 -0.025 0.000 2.046 164 L HA -0.184 4.165 4.340 0.014 0.000 0.208 164 L C 2.087 178.982 176.870 0.041 0.000 1.077 164 L CA 1.231 56.063 54.840 -0.013 0.000 0.747 164 L CB -0.464 41.555 42.059 -0.068 0.000 0.896 164 L HN 0.097 nan 8.230 nan 0.000 0.432 165 D N 0.051 120.468 120.400 0.029 0.000 2.104 165 D HA -0.238 4.410 4.640 0.014 0.000 0.194 165 D C 2.331 178.696 176.300 0.109 0.000 0.994 165 D CA 1.262 55.311 54.000 0.083 0.000 0.830 165 D CB 0.064 40.890 40.800 0.044 0.000 0.959 165 D HN 0.047 nan 8.370 nan 0.000 0.452 166 R N -0.283 120.256 120.500 0.066 0.000 2.073 166 R HA -0.084 4.264 4.340 0.014 0.000 0.234 166 R C 2.473 178.821 176.300 0.079 0.000 1.134 166 R CA 1.060 57.196 56.100 0.058 0.000 0.952 166 R CB -0.346 29.975 30.300 0.035 0.000 0.850 166 R HN 0.259 nan 8.270 nan 0.000 0.433 167 L N -0.374 120.903 121.223 0.089 0.000 2.046 167 L HA -0.217 4.131 4.340 0.014 0.000 0.208 167 L C 2.460 179.439 176.870 0.182 0.000 1.077 167 L CA 1.349 56.256 54.840 0.111 0.000 0.747 167 L CB -0.623 41.486 42.059 0.084 0.000 0.896 167 L HN 0.274 nan 8.230 nan 0.000 0.432 168 Y N 0.101 120.434 120.300 0.056 0.000 2.200 168 Y HA -0.225 4.333 4.550 0.014 0.000 0.290 168 Y C 2.363 178.355 175.900 0.154 0.000 1.137 168 Y CA 1.277 59.435 58.100 0.096 0.000 1.163 168 Y CB -0.106 38.378 38.460 0.040 0.000 0.988 168 Y HN -0.047 nan 8.280 nan 0.000 0.518 169 L N 0.462 121.699 121.223 0.023 0.000 2.046 169 L HA -0.250 4.098 4.340 0.014 0.000 0.208 169 L C 2.088 178.919 176.870 -0.064 0.000 1.077 169 L CA 2.179 56.975 54.840 -0.075 0.000 0.747 169 L CB -1.540 40.524 42.059 0.008 0.000 0.896 169 L HN 0.357 nan 8.230 nan 0.000 0.432 170 N N -0.133 118.573 118.700 0.011 0.000 2.270 170 N HA -0.218 4.530 4.740 0.014 0.000 0.181 170 N C 1.771 177.294 175.510 0.022 0.000 1.016 170 N CA 0.726 53.783 53.050 0.013 0.000 0.870 170 N CB -0.194 38.317 38.487 0.040 0.000 0.979 170 N HN 0.196 nan 8.380 nan 0.000 0.431 171 F N 0.949 120.848 119.950 -0.085 0.000 2.171 171 F HA -0.013 4.523 4.527 0.015 0.000 0.300 171 F C 1.641 177.367 175.800 -0.124 0.000 1.090 171 F CA 1.173 59.130 58.000 -0.071 0.000 1.293 171 F CB -0.225 38.764 39.000 -0.019 0.000 1.013 171 F HN 0.044 nan 8.300 nan 0.000 0.486 172 L N 0.023 121.095 121.223 -0.253 0.000 2.131 172 L HA -0.196 4.152 4.340 0.014 0.000 0.210 172 L C 2.271 178.980 176.870 -0.268 0.000 1.092 172 L CA 1.429 56.071 54.840 -0.331 0.000 0.759 172 L CB -0.618 41.267 42.059 -0.291 0.000 0.903 172 L HN 0.142 nan 8.230 nan 0.000 0.435 173 K N -0.192 120.092 120.400 -0.193 0.000 2.044 173 K HA 0.057 4.385 4.320 0.014 0.000 0.204 173 K C 0.329 176.838 176.600 -0.152 0.000 1.045 173 K CA 0.681 56.883 56.287 -0.141 0.000 0.951 173 K CB 0.119 32.566 32.500 -0.088 0.000 0.738 173 K HN 0.208 nan 8.250 nan 0.000 0.443 174 N N 1.612 120.223 118.700 -0.148 0.000 2.804 174 N HA 0.123 4.872 4.740 0.014 0.000 0.251 174 N C -2.371 173.045 175.510 -0.158 0.000 1.250 174 N CA -1.102 51.871 53.050 -0.128 0.000 0.820 174 N CB 1.493 39.942 38.487 -0.064 0.000 1.156 174 N HN 0.005 nan 8.380 nan 0.000 0.512 175 P HA -0.085 nan 4.420 nan 0.000 0.226 175 P C 1.053 178.331 177.300 -0.037 0.000 1.146 175 P CA 0.867 63.730 63.100 -0.395 0.000 0.773 175 P CB 0.428 31.781 31.700 -0.578 0.000 0.772 176 M N -0.810 118.764 119.600 -0.043 0.000 2.476 176 M HA 0.010 4.499 4.480 0.014 0.000 0.262 176 M C 1.260 177.577 176.300 0.030 0.000 1.111 176 M CA 0.901 56.199 55.300 -0.003 0.000 1.127 176 M CB -1.339 31.234 32.600 -0.044 0.000 1.376 176 M HN -0.128 nan 8.290 nan 0.000 0.465 177 D N 1.123 121.541 120.400 0.031 0.000 2.133 177 D HA -0.168 4.480 4.640 0.014 0.000 0.195 177 D C 1.851 178.186 176.300 0.059 0.000 0.997 177 D CA 1.028 55.051 54.000 0.037 0.000 0.840 177 D CB -0.269 40.552 40.800 0.035 0.000 0.947 177 D HN 0.258 nan 8.370 nan 0.000 0.452 178 I N 0.545 121.188 120.570 0.122 0.000 2.335 178 I HA -0.199 3.980 4.170 0.014 0.000 0.251 178 I C 1.958 178.092 176.117 0.027 0.000 1.129 178 I CA 0.945 62.316 61.300 0.117 0.000 1.402 178 I CB -0.133 38.002 38.000 0.226 0.000 1.069 178 I HN -0.002 nan 8.210 nan 0.000 0.424 179 L N 0.219 121.455 121.223 0.021 0.000 2.083 179 L HA -0.223 4.126 4.340 0.014 0.000 0.209 179 L C 2.236 179.057 176.870 -0.082 0.000 1.083 179 L CA 1.228 56.024 54.840 -0.073 0.000 0.752 179 L CB -0.964 41.085 42.059 -0.016 0.000 0.899 179 L HN 0.329 nan 8.230 nan 0.000 0.433 180 N N 0.241 118.920 118.700 -0.035 0.000 2.188 180 N HA -0.120 4.629 4.740 0.014 0.000 0.184 180 N C 1.968 177.456 175.510 -0.036 0.000 1.018 180 N CA 1.187 54.218 53.050 -0.031 0.000 0.858 180 N CB -0.204 38.274 38.487 -0.014 0.000 0.989 180 N HN 0.340 nan 8.380 nan 0.000 0.426 181 L N 0.595 121.801 121.223 -0.030 0.000 2.093 181 L HA -0.082 4.267 4.340 0.014 0.000 0.208 181 L C 2.275 179.114 176.870 -0.051 0.000 1.085 181 L CA 0.636 55.461 54.840 -0.025 0.000 0.755 181 L CB -0.419 41.639 42.059 -0.003 0.000 0.904 181 L HN -0.048 nan 8.230 nan 0.000 0.435 182 V N -0.124 119.725 119.914 -0.108 0.000 2.307 182 V HA -0.247 3.882 4.120 0.014 0.000 0.245 182 V C 2.635 178.664 176.094 -0.108 0.000 1.045 182 V CA 1.619 63.820 62.300 -0.166 0.000 1.024 182 V CB -0.587 30.967 31.823 -0.447 0.000 0.651 182 V HN 0.408 nan 8.190 nan 0.000 0.449 183 R N 0.228 120.668 120.500 -0.100 0.000 2.103 183 R HA -0.190 4.159 4.340 0.014 0.000 0.242 183 R C 1.974 178.255 176.300 -0.032 0.000 1.142 183 R CA 1.863 57.929 56.100 -0.056 0.000 0.960 183 R CB -0.563 29.710 30.300 -0.046 0.000 0.858 183 R HN 0.545 nan 8.270 nan 0.000 0.439 184 D N -0.069 120.313 120.400 -0.030 0.000 2.310 184 D HA -0.072 4.576 4.640 0.014 0.000 0.212 184 D C 0.752 177.043 176.300 -0.015 0.000 0.965 184 D CA 0.941 54.930 54.000 -0.018 0.000 0.879 184 D CB -0.085 40.706 40.800 -0.015 0.000 0.921 184 D HN 0.252 nan 8.370 nan 0.000 0.510 185 N N 0.046 118.735 118.700 -0.018 0.000 2.238 185 N HA 0.105 4.853 4.740 0.014 0.000 0.235 185 N C 0.225 175.730 175.510 -0.008 0.000 1.209 185 N CA -0.016 53.026 53.050 -0.013 0.000 0.879 185 N CB 1.104 39.585 38.487 -0.010 0.000 1.136 185 N HN 0.323 nan 8.380 nan 0.000 0.517 186 M N -0.978 118.622 119.600 0.000 0.000 2.598 186 M HA 0.544 5.033 4.480 0.014 0.000 0.317 186 M C -0.545 175.773 176.300 0.031 0.000 1.201 186 M CA -0.609 54.710 55.300 0.031 0.000 0.971 186 M CB 1.449 34.084 32.600 0.058 0.000 1.657 186 M HN -0.261 nan 8.290 nan 0.000 0.470 187 I N 3.205 123.811 120.570 0.059 0.000 2.436 187 I HA 0.285 4.464 4.170 0.014 0.000 0.289 187 I C -0.648 175.547 176.117 0.130 0.000 1.083 187 I CA -0.051 61.273 61.300 0.041 0.000 1.372 187 I CB 0.131 38.107 38.000 -0.039 0.000 1.408 187 I HN 0.605 nan 8.210 nan 0.000 0.516 188 L N 4.354 125.628 121.223 0.086 0.000 2.341 188 L HA 0.635 4.983 4.340 0.014 0.000 0.254 188 L C 0.918 177.838 176.870 0.083 0.000 1.040 188 L CA -0.766 54.130 54.840 0.092 0.000 0.837 188 L CB 1.852 43.941 42.059 0.049 0.000 1.425 188 L HN 0.731 nan 8.230 nan 0.000 0.414 189 G N 0.613 109.459 108.800 0.077 0.000 2.148 189 G HA2 -0.177 3.792 3.960 0.014 0.000 0.254 189 G HA3 -0.177 3.792 3.960 0.014 0.000 0.254 189 G C -0.282 174.668 174.900 0.084 0.000 0.981 189 G CA 0.262 45.401 45.100 0.066 0.000 0.670 189 G HN 0.757 nan 8.290 nan 0.000 0.528 190 V N -3.804 116.187 119.914 0.129 0.000 3.074 190 V HA 0.865 4.993 4.120 0.014 0.000 0.314 190 V C 0.450 176.650 176.094 0.177 0.000 1.117 190 V CA -1.906 60.483 62.300 0.149 0.000 1.014 190 V CB 1.523 33.456 31.823 0.183 0.000 1.057 190 V HN 0.312 nan 8.190 nan 0.000 0.438 191 R N 1.036 121.629 120.500 0.155 0.000 2.438 191 R HA 0.683 5.031 4.340 0.014 0.000 0.287 191 R C -0.398 176.013 176.300 0.185 0.000 1.077 191 R CA -0.073 56.110 56.100 0.138 0.000 1.034 191 R CB 1.464 31.821 30.300 0.095 0.000 0.993 191 R HN 0.967 nan 8.270 nan 0.000 0.459 192 V N -1.172 118.807 119.914 0.109 0.000 3.130 192 V HA 0.605 4.734 4.120 0.014 0.000 0.310 192 V C -0.956 175.116 176.094 -0.037 0.000 1.158 192 V CA -1.097 61.215 62.300 0.019 0.000 1.029 192 V CB 2.243 34.022 31.823 -0.073 0.000 1.057 192 V HN 0.719 nan 8.190 nan 0.000 0.436 193 K N 2.098 122.435 120.400 -0.106 0.000 2.345 193 K HA 0.643 4.971 4.320 0.014 0.000 0.255 193 K C -1.607 174.844 176.600 -0.247 0.000 0.934 193 K CA -0.838 55.357 56.287 -0.154 0.000 0.801 193 K CB 1.809 34.253 32.500 -0.093 0.000 1.137 193 K HN 0.725 nan 8.250 nan 0.000 0.424 194 I N 6.012 126.294 120.570 -0.479 0.000 2.321 194 I HA 0.261 4.440 4.170 0.014 0.000 0.291 194 I C -0.292 175.594 176.117 -0.385 0.000 0.998 194 I CA -0.686 60.316 61.300 -0.497 0.000 1.227 194 I CB 1.046 38.495 38.000 -0.917 0.000 1.368 194 I HN 0.550 nan 8.210 nan 0.000 0.466 195 L N 6.585 127.696 121.223 -0.188 0.000 2.295 195 L HA 0.654 5.002 4.340 0.014 0.000 0.281 195 L C 0.622 177.440 176.870 -0.088 0.000 1.018 195 L CA -0.093 54.675 54.840 -0.121 0.000 0.841 195 L CB 1.358 43.371 42.059 -0.077 0.000 1.218 195 L HN 0.790 nan 8.230 nan 0.000 0.424 196 G N 1.277 110.037 108.800 -0.067 0.000 3.265 196 G HA2 0.070 4.038 3.960 0.014 0.000 0.171 196 G HA3 0.070 4.038 3.960 0.014 0.000 0.171 196 G C -1.062 173.830 174.900 -0.013 0.000 1.110 196 G CA -0.227 44.851 45.100 -0.037 0.000 0.855 196 G HN 0.357 nan 8.290 nan 0.000 0.658 197 D N 1.204 121.610 120.400 0.010 0.000 2.498 197 D HA 0.481 5.130 4.640 0.014 0.000 0.229 197 D C 0.870 177.192 176.300 0.036 0.000 1.188 197 D CA 1.531 55.541 54.000 0.017 0.000 1.028 197 D CB -0.478 40.334 40.800 0.021 0.000 1.087 197 D HN 1.087 nan 8.370 nan 0.000 0.510 198 G N 1.532 110.347 108.800 0.025 0.000 2.549 198 G HA2 0.155 4.123 3.960 0.014 0.000 0.404 198 G HA3 0.155 4.123 3.960 0.014 0.000 0.404 198 G C -0.703 174.215 174.900 0.030 0.000 1.292 198 G CA -0.270 44.854 45.100 0.041 0.000 0.935 198 G HN 1.114 nan 8.290 nan 0.000 0.512 199 S N -1.325 114.407 115.700 0.054 0.000 2.588 199 S HA 0.992 5.470 4.470 0.014 0.000 0.269 199 S C -0.899 173.760 174.600 0.098 0.000 1.157 199 S CA 0.118 58.302 58.200 -0.027 0.000 0.824 199 S CB 2.386 65.545 63.200 -0.069 0.000 1.126 199 S HN 2.416 nan 8.310 nan 0.000 0.464 200 F N -1.486 118.469 119.950 0.008 0.000 2.719 200 F HA 0.846 5.382 4.527 0.015 0.000 0.309 200 F C -1.171 174.632 175.800 0.006 0.000 1.138 200 F CA -0.890 57.113 58.000 0.005 0.000 0.943 200 F CB 0.828 39.829 39.000 0.002 0.000 1.304 200 F HN 0.704 nan 8.300 nan 0.000 0.445 201 E N 0.461 120.810 120.200 0.249 0.000 2.263 201 E HA 0.820 5.179 4.350 0.014 0.000 0.264 201 E C -0.414 176.314 176.600 0.213 0.000 0.923 201 E CA -1.261 55.227 56.400 0.148 0.000 0.802 201 E CB 2.480 32.228 29.700 0.080 0.000 1.228 201 E HN 1.141 nan 8.360 nan 0.000 0.417 202 G N 0.637 109.527 108.800 0.149 0.000 2.320 202 G HA2 0.224 4.193 3.960 0.014 0.000 0.296 202 G HA3 0.224 4.193 3.960 0.014 0.000 0.296 202 G C -1.601 173.357 174.900 0.098 0.000 1.306 202 G CA -0.904 44.271 45.100 0.125 0.000 0.836 202 G HN 0.276 nan 8.290 nan 0.000 0.517 203 I N 1.477 122.093 120.570 0.076 0.000 2.371 203 I HA 0.486 4.665 4.170 0.014 0.000 0.290 203 I C 1.093 177.246 176.117 0.059 0.000 1.028 203 I CA -0.578 60.765 61.300 0.071 0.000 1.345 203 I CB 0.962 38.994 38.000 0.053 0.000 1.407 203 I HN 0.723 nan 8.210 nan 0.000 0.501 204 A N 6.847 129.710 122.820 0.071 0.000 2.457 204 A HA 0.216 4.544 4.320 0.014 0.000 0.298 204 A C 1.130 178.729 177.584 0.026 0.000 1.288 204 A CA -0.301 51.758 52.037 0.036 0.000 0.956 204 A CB -0.080 18.966 19.000 0.077 0.000 1.135 204 A HN 0.721 nan 8.150 nan 0.000 0.535 205 E N 1.137 121.335 120.200 -0.003 0.000 2.086 205 E HA 0.041 4.400 4.350 0.014 0.000 0.190 205 E C 0.167 176.760 176.600 -0.013 0.000 0.975 205 E CA 1.195 57.593 56.400 -0.003 0.000 0.813 205 E CB 0.174 29.870 29.700 -0.007 0.000 0.768 205 E HN 0.890 nan 8.360 nan 0.000 0.457 206 D N -1.625 118.750 120.400 -0.041 0.000 2.918 206 D HA 0.158 4.806 4.640 0.014 0.000 0.342 206 D C -1.568 174.684 176.300 -0.080 0.000 1.403 206 D CA -0.549 53.425 54.000 -0.043 0.000 0.776 206 D CB 0.314 41.101 40.800 -0.021 0.000 1.365 206 D HN -0.037 nan 8.370 nan 0.000 0.468 207 I N -0.714 119.825 120.570 -0.052 0.000 2.530 207 I HA 0.693 4.871 4.170 0.014 0.000 0.297 207 I C -0.357 175.776 176.117 0.027 0.000 1.011 207 I CA -0.877 60.406 61.300 -0.029 0.000 1.107 207 I CB 1.745 39.749 38.000 0.008 0.000 1.285 207 I HN 0.344 nan 8.210 nan 0.000 0.436 208 D N 3.219 123.669 120.400 0.084 0.000 2.478 208 D HA 0.051 4.700 4.640 0.014 0.000 0.274 208 D C 0.707 177.094 176.300 0.146 0.000 1.234 208 D CA -0.260 53.810 54.000 0.117 0.000 1.069 208 D CB 0.267 41.158 40.800 0.152 0.000 1.113 208 D HN 0.725 nan 8.370 nan 0.000 0.571 209 D N -1.064 119.424 120.400 0.147 0.000 2.350 209 D HA -0.163 4.485 4.640 0.014 0.000 0.216 209 D C 0.945 177.191 176.300 -0.091 0.000 0.968 209 D CA 0.557 54.572 54.000 0.025 0.000 0.894 209 D CB -0.437 40.346 40.800 -0.028 0.000 0.909 209 D HN 0.310 nan 8.370 nan 0.000 0.520 210 F N -0.144 119.886 119.950 0.133 0.000 2.678 210 F HA 0.360 4.896 4.527 0.014 0.000 0.305 210 F C 1.990 177.956 175.800 0.276 0.000 1.090 210 F CA 0.202 58.307 58.000 0.175 0.000 1.272 210 F CB 0.892 39.979 39.000 0.145 0.000 1.060 210 F HN 0.143 nan 8.300 nan 0.000 0.576 211 G N 0.991 110.050 108.800 0.432 0.000 2.159 211 G HA2 -0.310 3.659 3.960 0.014 0.000 0.256 211 G HA3 -0.310 3.659 3.960 0.014 0.000 0.256 211 G C 0.511 175.821 174.900 0.683 0.000 0.977 211 G CA -0.386 45.074 45.100 0.600 0.000 0.652 211 G HN 0.306 nan 8.290 nan 0.000 0.531 212 R N -0.508 120.269 120.500 0.460 0.000 2.543 212 R HA 0.447 4.796 4.340 0.014 0.000 0.277 212 R C 0.337 176.639 176.300 0.004 0.000 1.074 212 R CA -0.641 55.660 56.100 0.335 0.000 1.076 212 R CB 0.777 31.206 30.300 0.215 0.000 0.993 212 R HN 0.224 nan 8.270 nan 0.000 0.459 213 L N 4.403 125.335 121.223 -0.485 0.000 2.319 213 L HA 0.198 4.547 4.340 0.014 0.000 0.280 213 L C -0.576 176.080 176.870 -0.356 0.000 1.099 213 L CA 0.174 54.520 54.840 -0.824 0.000 0.828 213 L CB 0.634 41.670 42.059 -1.705 0.000 1.150 213 L HN 0.423 nan 8.230 nan 0.000 0.442 214 I N 6.897 127.336 120.570 -0.218 0.000 2.304 214 I HA 0.281 4.460 4.170 0.014 0.000 0.291 214 I C -0.126 175.944 176.117 -0.078 0.000 1.018 214 I CA -0.322 60.916 61.300 -0.104 0.000 1.260 214 I CB 0.787 38.752 38.000 -0.058 0.000 1.390 214 I HN 0.400 nan 8.210 nan 0.000 0.475 215 I N 6.465 127.013 120.570 -0.036 0.000 2.433 215 I HA 0.389 4.568 4.170 0.014 0.000 0.292 215 I C 0.339 176.458 176.117 0.003 0.000 1.001 215 I CA -0.725 60.588 61.300 0.022 0.000 1.119 215 I CB 1.859 39.955 38.000 0.160 0.000 1.289 215 I HN 0.524 nan 8.210 nan 0.000 0.438 216 R N 5.862 126.372 120.500 0.016 0.000 2.246 216 R HA 0.542 4.891 4.340 0.014 0.000 0.332 216 R C -1.271 175.040 176.300 0.019 0.000 0.974 216 R CA -0.679 55.421 56.100 0.001 0.000 0.837 216 R CB 0.857 31.159 30.300 0.004 0.000 1.145 216 R HN 0.380 nan 8.270 nan 0.000 0.467 217 L N 3.328 124.548 121.223 -0.005 0.000 2.453 217 L HA 0.105 4.454 4.340 0.014 0.000 0.261 217 L C 1.297 178.175 176.870 0.013 0.000 1.179 217 L CA 0.274 55.123 54.840 0.016 0.000 0.813 217 L CB 0.865 42.908 42.059 -0.026 0.000 1.110 217 L HN 0.646 nan 8.230 nan 0.000 0.466 218 D N -0.260 120.156 120.400 0.027 0.000 2.203 218 D HA -0.185 4.464 4.640 0.014 0.000 0.199 218 D C 1.972 178.277 176.300 0.008 0.000 0.997 218 D CA 1.716 55.728 54.000 0.020 0.000 0.863 218 D CB 0.022 40.838 40.800 0.026 0.000 0.928 218 D HN 0.700 nan 8.370 nan 0.000 0.458 219 S N -1.400 114.300 115.700 0.000 0.000 2.515 219 S HA 0.141 4.620 4.470 0.014 0.000 0.231 219 S C 1.822 176.415 174.600 -0.012 0.000 0.987 219 S CA 1.057 59.253 58.200 -0.007 0.000 0.936 219 S CB 0.360 63.551 63.200 -0.014 0.000 0.766 219 S HN 0.365 nan 8.310 nan 0.000 0.528 220 G N 0.957 109.749 108.800 -0.014 0.000 2.238 220 G HA2 -0.273 3.696 3.960 0.014 0.000 0.217 220 G HA3 -0.273 3.696 3.960 0.014 0.000 0.217 220 G C -0.118 174.763 174.900 -0.031 0.000 0.996 220 G CA 0.073 45.163 45.100 -0.017 0.000 0.632 220 G HN 0.780 nan 8.290 nan 0.000 0.503 221 E N 0.761 120.934 120.200 -0.045 0.000 2.452 221 E HA 0.351 4.710 4.350 0.014 0.000 0.261 221 E C -0.113 176.437 176.600 -0.084 0.000 0.987 221 E CA -0.021 56.338 56.400 -0.069 0.000 0.926 221 E CB 0.626 30.270 29.700 -0.094 0.000 0.934 221 E HN 0.218 nan 8.360 nan 0.000 0.452 222 V N 5.486 125.349 119.914 -0.085 0.000 2.417 222 V HA 0.323 4.452 4.120 0.014 0.000 0.291 222 V C -0.009 176.011 176.094 -0.123 0.000 1.024 222 V CA -0.579 61.671 62.300 -0.085 0.000 0.861 222 V CB 1.525 33.316 31.823 -0.052 0.000 0.985 222 V HN 0.642 nan 8.190 nan 0.000 0.436 223 K N 3.710 124.017 120.400 -0.155 0.000 2.259 223 K HA 0.617 4.945 4.320 0.014 0.000 0.249 223 K C -0.938 175.612 176.600 -0.083 0.000 0.942 223 K CA -0.931 55.245 56.287 -0.185 0.000 0.816 223 K CB 2.581 34.819 32.500 -0.436 0.000 1.155 223 K HN 0.530 nan 8.250 nan 0.000 0.428 224 K N 1.988 122.360 120.400 -0.048 0.000 2.339 224 K HA 0.321 4.649 4.320 0.014 0.000 0.264 224 K C -0.755 175.869 176.600 0.039 0.000 0.986 224 K CA -0.683 55.596 56.287 -0.013 0.000 0.866 224 K CB 1.739 34.235 32.500 -0.007 0.000 1.103 224 K HN 0.193 nan 8.250 nan 0.000 0.441 225 V N 4.932 124.865 119.914 0.031 0.000 2.439 225 V HA 0.359 4.487 4.120 0.014 0.000 0.282 225 V C 0.120 176.408 176.094 0.324 0.000 1.039 225 V CA -0.750 61.634 62.300 0.140 0.000 0.913 225 V CB 1.122 32.984 31.823 0.065 0.000 0.983 225 V HN 0.661 nan 8.190 nan 0.000 0.460 226 I N 4.518 125.317 120.570 0.382 0.000 2.330 226 I HA 0.232 4.410 4.170 0.014 0.000 0.289 226 I C 0.788 177.206 176.117 0.502 0.000 1.001 226 I CA -0.473 61.086 61.300 0.432 0.000 1.193 226 I CB 1.167 39.304 38.000 0.227 0.000 1.345 226 I HN 0.652 nan 8.210 nan 0.000 0.461 227 Y N 6.856 127.392 120.300 0.393 0.000 1.993 227 Y HA -0.279 4.279 4.550 0.014 0.000 0.267 227 Y C 1.941 177.864 175.900 0.037 0.000 1.155 227 Y CA 1.858 60.002 58.100 0.073 0.000 1.105 227 Y CB -0.689 37.475 38.460 -0.493 0.000 0.960 227 Y HN 0.792 nan 8.280 nan 0.000 0.486 228 G N -0.140 108.652 108.800 -0.014 0.000 2.685 228 G HA2 -0.375 3.594 3.960 0.014 0.000 0.329 228 G HA3 -0.375 3.594 3.960 0.014 0.000 0.329 228 G C 0.227 174.952 174.900 -0.292 0.000 1.271 228 G CA 0.685 45.720 45.100 -0.108 0.000 1.003 228 G HN 0.494 nan 8.290 nan 0.000 0.549 229 D N 1.583 121.852 120.400 -0.219 0.000 3.071 229 D HA 0.377 5.025 4.640 0.014 0.000 0.259 229 D C 0.648 176.798 176.300 -0.250 0.000 1.331 229 D CA 0.685 54.544 54.000 -0.235 0.000 0.861 229 D CB 0.415 41.139 40.800 -0.127 0.000 1.059 229 D HN 0.682 nan 8.370 nan 0.000 0.486 230 V N -1.830 117.842 119.914 -0.404 0.000 2.960 230 V HA 0.772 4.901 4.120 0.014 0.000 0.315 230 V C -0.136 175.770 176.094 -0.313 0.000 1.087 230 V CA -0.873 61.278 62.300 -0.248 0.000 0.982 230 V CB 2.128 33.911 31.823 -0.067 0.000 1.039 230 V HN 0.106 nan 8.190 nan 0.000 0.437 231 S N 3.577 119.225 115.700 -0.087 0.000 2.500 231 S HA 0.756 5.234 4.470 0.014 0.000 0.301 231 S C -0.823 173.828 174.600 0.084 0.000 1.092 231 S CA -0.670 57.552 58.200 0.037 0.000 1.030 231 S CB 1.550 64.752 63.200 0.003 0.000 1.031 231 S HN 1.340 nan 8.310 nan 0.000 0.483 232 L N 3.233 124.553 121.223 0.162 0.000 2.282 232 L HA 0.687 5.035 4.340 0.014 0.000 0.288 232 L C -0.732 176.061 176.870 -0.128 0.000 1.033 232 L CA -0.615 54.232 54.840 0.011 0.000 0.807 232 L CB 0.784 42.881 42.059 0.064 0.000 1.209 232 L HN 0.674 nan 8.230 nan 0.000 0.423 233 R N 4.502 124.895 120.500 -0.179 0.000 2.599 233 R HA 0.436 4.784 4.340 0.014 0.000 0.295 233 R C -1.267 174.924 176.300 -0.182 0.000 0.963 233 R CA -0.589 55.430 56.100 -0.135 0.000 0.883 233 R CB 1.690 31.968 30.300 -0.037 0.000 1.171 233 R HN 0.435 nan 8.270 nan 0.000 0.450 234 F N 1.978 121.984 119.950 0.095 0.000 2.375 234 F HA 0.395 4.932 4.527 0.017 0.000 0.333 234 F C 1.101 176.911 175.800 0.017 0.000 1.104 234 F CA -0.365 57.683 58.000 0.081 0.000 1.149 234 F CB 0.650 39.733 39.000 0.137 0.000 1.190 234 F HN 0.144 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.347 121.223 0.207 0.000 2.949 235 L HA 0.000 4.348 4.340 0.014 0.000 0.249 235 L CA 0.000 54.894 54.840 0.091 0.000 0.813 235 L CB 0.000 42.101 42.059 0.071 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502