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 2ejg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGALN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGXXXF 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 L N 2.089 123.306 121.223 -0.009 0.000 2.275 2 L HA 0.245 4.101 4.340 -0.806 0.000 0.215 2 L C 1.399 178.293 176.870 0.040 0.000 1.119 2 L CA 1.375 56.221 54.840 0.010 0.000 0.790 2 L CB -0.795 41.282 42.059 0.030 0.000 0.919 2 L HN 0.850 nan 8.230 nan 0.000 0.443 3 G N 1.318 110.138 108.800 0.034 0.000 2.295 3 G HA2 -0.281 3.196 3.960 -0.806 0.000 0.287 3 G HA3 -0.281 3.196 3.960 -0.806 0.000 0.287 3 G C -0.013 174.916 174.900 0.049 0.000 1.055 3 G CA -0.031 45.090 45.100 0.035 0.000 0.922 3 G HN 0.227 nan 8.290 nan 0.000 0.503 4 L N -0.412 120.849 121.223 0.063 0.000 2.375 4 L HA 0.565 4.422 4.340 -0.806 0.000 0.271 4 L C 0.551 177.448 176.870 0.045 0.000 1.107 4 L CA -0.598 54.282 54.840 0.066 0.000 0.806 4 L CB 1.084 43.200 42.059 0.095 0.000 1.146 4 L HN -0.016 nan 8.230 nan 0.000 0.447 5 K N 2.215 122.635 120.400 0.035 0.000 2.920 5 K HA 0.298 4.134 4.320 -0.806 0.000 0.175 5 K C -0.686 175.930 176.600 0.026 0.000 1.099 5 K CA -0.293 56.011 56.287 0.028 0.000 0.939 5 K CB 1.167 33.680 32.500 0.021 0.000 1.148 5 K HN 0.703 nan 8.250 nan 0.000 0.613 6 T N -3.077 111.495 114.554 0.031 0.000 2.940 6 T HA 0.422 4.288 4.350 -0.806 0.000 0.288 6 T C 1.100 175.824 174.700 0.039 0.000 1.045 6 T CA -0.638 61.481 62.100 0.032 0.000 1.018 6 T CB 1.708 70.593 68.868 0.028 0.000 1.151 6 T HN 0.009 nan 8.240 nan 0.000 0.529 7 S N -0.225 115.504 115.700 0.047 0.000 2.412 7 S HA 0.248 4.234 4.470 -0.806 0.000 0.223 7 S C 1.559 176.198 174.600 0.066 0.000 1.048 7 S CA 0.125 58.356 58.200 0.051 0.000 0.954 7 S CB -0.302 62.928 63.200 0.049 0.000 0.840 7 S HN 0.680 nan 8.310 nan 0.000 0.503 8 I N 0.333 120.958 120.570 0.091 0.000 3.534 8 I HA 0.278 3.964 4.170 -0.806 0.000 0.251 8 I C -0.048 176.115 176.117 0.076 0.000 1.136 8 I CA 0.107 61.473 61.300 0.110 0.000 1.475 8 I CB 0.106 38.232 38.000 0.209 0.000 1.526 8 I HN 0.049 nan 8.210 nan 0.000 0.454 9 I N 2.309 122.917 120.570 0.063 0.000 2.471 9 I HA 0.199 3.886 4.170 -0.806 0.000 0.286 9 I C 1.065 177.187 176.117 0.008 0.000 1.079 9 I CA 0.541 61.840 61.300 -0.001 0.000 1.398 9 I CB 0.617 38.585 38.000 -0.053 0.000 1.403 9 I HN 0.565 nan 8.210 nan 0.000 0.530 10 G N 5.189 114.004 108.800 0.024 0.000 2.157 10 G HA2 -0.222 3.254 3.960 -0.806 0.000 0.239 10 G HA3 -0.222 3.254 3.960 -0.806 0.000 0.239 10 G C 1.160 176.108 174.900 0.080 0.000 0.982 10 G CA -0.437 44.701 45.100 0.063 0.000 0.650 10 G HN 0.578 nan 8.290 nan 0.000 0.527 11 R N -0.152 120.386 120.500 0.063 0.000 2.235 11 R HA 0.129 3.986 4.340 -0.806 0.000 0.213 11 R C 1.032 177.372 176.300 0.066 0.000 1.059 11 R CA 0.707 56.844 56.100 0.061 0.000 0.997 11 R CB 0.000 30.332 30.300 0.053 0.000 0.884 11 R HN 0.513 nan 8.270 nan 0.000 0.462 12 R N -0.250 120.297 120.500 0.078 0.000 2.508 12 R HA 0.343 4.200 4.340 -0.806 0.000 0.283 12 R C -1.461 174.907 176.300 0.115 0.000 1.120 12 R CA -0.413 55.738 56.100 0.085 0.000 0.958 12 R CB 2.604 32.950 30.300 0.076 0.000 1.215 12 R HN -0.192 nan 8.270 nan 0.000 0.427 13 V N 5.004 124.990 119.914 0.121 0.000 2.628 13 V HA 0.564 4.201 4.120 -0.806 0.000 0.306 13 V C -0.086 176.081 176.094 0.120 0.000 1.045 13 V CA -0.729 61.663 62.300 0.153 0.000 0.905 13 V CB 2.237 34.163 31.823 0.171 0.000 0.997 13 V HN 0.596 nan 8.190 nan 0.000 0.436 14 I N 4.567 125.231 120.570 0.158 0.000 2.382 14 I HA 0.386 4.073 4.170 -0.806 0.000 0.286 14 I C -1.059 175.150 176.117 0.152 0.000 1.002 14 I CA -0.649 60.719 61.300 0.113 0.000 1.135 14 I CB 1.274 39.380 38.000 0.176 0.000 1.288 14 I HN 0.664 nan 8.210 nan 0.000 0.448 15 Y N 7.629 127.863 120.300 -0.110 0.000 2.361 15 Y HA 0.650 4.693 4.550 -0.846 0.000 0.332 15 Y C -1.604 174.152 175.900 -0.240 0.000 1.101 15 Y CA -0.850 57.209 58.100 -0.069 0.000 1.137 15 Y CB 1.071 39.460 38.460 -0.118 0.000 1.207 15 Y HN 0.306 nan 8.280 nan 0.000 0.463 16 F N 4.232 123.524 119.950 -1.098 0.000 2.529 16 F HA 0.345 4.381 4.527 -0.817 0.000 0.320 16 F C 0.995 176.154 175.800 -1.068 0.000 1.118 16 F CA -0.798 56.636 58.000 -0.943 0.000 0.915 16 F CB 2.225 40.932 39.000 -0.488 0.000 1.161 16 F HN 0.603 nan 8.300 nan 0.000 0.445 17 Q N 1.111 120.551 119.800 -0.601 0.000 2.096 17 Q HA -0.141 3.716 4.340 -0.806 0.000 0.204 17 Q C 0.063 176.029 176.000 -0.057 0.000 0.982 17 Q CA 1.826 57.508 55.803 -0.201 0.000 0.850 17 Q CB 0.298 29.001 28.738 -0.059 0.000 0.901 17 Q HN 0.817 nan 8.270 nan 0.000 0.422 18 E N -1.637 118.539 120.200 -0.040 0.000 2.437 18 E HA 0.651 4.518 4.350 -0.806 0.000 0.280 18 E C -1.317 175.259 176.600 -0.040 0.000 1.044 18 E CA -0.762 55.630 56.400 -0.013 0.000 0.826 18 E CB 1.537 31.233 29.700 -0.008 0.000 1.358 18 E HN 0.071 nan 8.360 nan 0.000 0.459 19 I N 0.224 120.736 120.570 -0.098 0.000 2.890 19 I HA 0.147 3.834 4.170 -0.806 0.000 0.301 19 I C 0.535 176.553 176.117 -0.165 0.000 1.579 19 I CA -0.155 61.037 61.300 -0.179 0.000 0.959 19 I CB 2.199 39.940 38.000 -0.432 0.000 1.368 19 I HN 0.934 nan 8.210 nan 0.000 0.536 20 T N 0.555 115.015 114.554 -0.158 0.000 2.737 20 T HA 0.045 3.912 4.350 -0.806 0.000 0.265 20 T C 0.657 175.221 174.700 -0.226 0.000 1.038 20 T CA 1.092 63.099 62.100 -0.155 0.000 1.144 20 T CB -0.179 68.624 68.868 -0.108 0.000 0.866 20 T HN 0.566 nan 8.240 nan 0.000 0.434 21 S N -0.180 115.385 115.700 -0.226 0.000 2.563 21 S HA 0.417 4.404 4.470 -0.806 0.000 0.279 21 S C 0.795 175.291 174.600 -0.173 0.000 1.155 21 S CA -0.031 58.026 58.200 -0.239 0.000 0.928 21 S CB 1.388 64.377 63.200 -0.351 0.000 1.107 21 S HN 0.481 nan 8.310 nan 0.000 0.462 22 T N 2.810 117.277 114.554 -0.144 0.000 2.821 22 T HA -0.060 3.807 4.350 -0.806 0.000 0.267 22 T C 1.507 176.209 174.700 0.004 0.000 1.046 22 T CA 1.401 63.438 62.100 -0.105 0.000 1.139 22 T CB -0.593 68.253 68.868 -0.037 0.000 0.871 22 T HN 0.510 nan 8.240 nan 0.000 0.454 23 N N 1.295 119.991 118.700 -0.007 0.000 2.084 23 N HA -0.070 4.186 4.740 -0.806 0.000 0.190 23 N C 2.047 177.581 175.510 0.039 0.000 1.030 23 N CA 1.149 54.211 53.050 0.020 0.000 0.849 23 N CB -0.363 38.140 38.487 0.027 0.000 1.012 23 N HN 0.384 nan 8.380 nan 0.000 0.423 24 E N 0.066 120.295 120.200 0.050 0.000 2.038 24 E HA -0.179 3.688 4.350 -0.806 0.000 0.195 24 E C 1.863 178.487 176.600 0.039 0.000 1.000 24 E CA 0.676 57.109 56.400 0.055 0.000 0.803 24 E CB -0.589 29.148 29.700 0.062 0.000 0.750 24 E HN 0.382 nan 8.360 nan 0.000 0.448 25 F N 1.400 121.295 119.950 -0.093 0.000 2.095 25 F HA -0.259 3.789 4.527 -0.798 0.000 0.298 25 F C 2.259 178.035 175.800 -0.041 0.000 1.104 25 F CA 1.908 59.855 58.000 -0.088 0.000 1.232 25 F CB -0.434 38.444 39.000 -0.204 0.000 0.987 25 F HN 0.012 nan 8.300 nan 0.000 0.475 26 A N 0.319 123.177 122.820 0.064 0.000 1.917 26 A HA -0.259 3.578 4.320 -0.806 0.000 0.219 26 A C 2.287 179.797 177.584 -0.123 0.000 1.182 26 A CA 2.139 54.164 52.037 -0.021 0.000 0.633 26 A CB -0.789 18.238 19.000 0.046 0.000 0.819 26 A HN 0.502 nan 8.150 nan 0.000 0.448 27 K N -0.951 119.397 120.400 -0.085 0.000 2.057 27 K HA -0.104 3.733 4.320 -0.806 0.000 0.206 27 K C 2.030 178.566 176.600 -0.107 0.000 1.050 27 K CA 1.731 57.970 56.287 -0.079 0.000 0.935 27 K CB -0.356 32.120 32.500 -0.042 0.000 0.715 27 K HN 0.718 nan 8.250 nan 0.000 0.439 28 T N -1.678 112.788 114.554 -0.146 0.000 3.148 28 T HA 0.096 3.963 4.350 -0.806 0.000 0.253 28 T C 0.594 175.167 174.700 -0.211 0.000 1.134 28 T CA -0.228 61.784 62.100 -0.146 0.000 1.051 28 T CB 0.187 68.989 68.868 -0.110 0.000 0.959 28 T HN -0.163 nan 8.240 nan 0.000 0.525 29 S N 0.354 115.864 115.700 -0.317 0.000 2.566 29 S HA 0.499 4.485 4.470 -0.806 0.000 0.298 29 S C -1.459 173.068 174.600 -0.122 0.000 1.083 29 S CA -0.880 57.142 58.200 -0.296 0.000 0.978 29 S CB 1.196 63.991 63.200 -0.675 0.000 1.073 29 S HN 0.423 nan 8.310 nan 0.000 0.491 30 Y N 3.187 123.417 120.300 -0.118 0.000 2.504 30 Y HA 0.587 4.655 4.550 -0.803 0.000 0.351 30 Y C -1.163 174.717 175.900 -0.034 0.000 0.988 30 Y CA -0.286 57.778 58.100 -0.061 0.000 1.239 30 Y CB -0.217 38.222 38.460 -0.035 0.000 1.128 30 Y HN 0.449 nan 8.280 nan 0.000 0.525 31 L N 6.065 126.965 121.223 -0.538 0.000 2.381 31 L HA 0.413 4.270 4.340 -0.806 0.000 0.268 31 L C -0.393 176.222 176.870 -0.425 0.000 0.997 31 L CA -1.324 53.308 54.840 -0.346 0.000 0.818 31 L CB 2.295 44.275 42.059 -0.132 0.000 1.310 31 L HN 0.626 nan 8.230 nan 0.000 0.416 32 E N 0.692 120.747 120.200 -0.241 0.000 2.409 32 E HA 0.112 3.978 4.350 -0.806 0.000 0.257 32 E C -0.407 176.136 176.600 -0.094 0.000 1.150 32 E CA -0.622 55.690 56.400 -0.148 0.000 0.942 32 E CB 0.795 30.475 29.700 -0.033 0.000 0.979 32 E HN 0.529 nan 8.360 nan 0.000 0.447 33 E N 0.100 120.270 120.200 -0.050 0.000 2.360 33 E HA 0.227 4.093 4.350 -0.806 0.000 0.269 33 E C 0.476 177.074 176.600 -0.002 0.000 1.022 33 E CA 0.566 56.953 56.400 -0.022 0.000 0.887 33 E CB 0.195 29.913 29.700 0.029 0.000 0.990 33 E HN 0.797 nan 8.360 nan 0.000 0.426 34 G N 3.175 111.956 108.800 -0.032 0.000 2.175 34 G HA2 -0.246 3.231 3.960 -0.806 0.000 0.244 34 G HA3 -0.246 3.231 3.960 -0.806 0.000 0.244 34 G C 0.315 175.215 174.900 -0.000 0.000 0.982 34 G CA 0.259 45.345 45.100 -0.024 0.000 0.641 34 G HN 0.618 nan 8.290 nan 0.000 0.527 35 T N 0.944 115.502 114.554 0.007 0.000 2.901 35 T HA 0.477 4.343 4.350 -0.806 0.000 0.301 35 T C 0.411 175.152 174.700 0.068 0.000 1.012 35 T CA 0.259 62.389 62.100 0.050 0.000 1.135 35 T CB 2.128 71.028 68.868 0.053 0.000 0.936 35 T HN 0.507 nan 8.240 nan 0.000 0.539 36 V N 4.831 124.817 119.914 0.121 0.000 2.555 36 V HA 0.453 4.090 4.120 -0.806 0.000 0.302 36 V C -0.278 175.940 176.094 0.206 0.000 1.038 36 V CA -0.968 61.424 62.300 0.154 0.000 0.887 36 V CB 1.719 33.673 31.823 0.218 0.000 0.991 36 V HN 0.683 nan 8.190 nan 0.000 0.434 37 I N 4.796 125.483 120.570 0.195 0.000 2.378 37 I HA 0.566 4.253 4.170 -0.806 0.000 0.291 37 I C -0.310 175.919 176.117 0.187 0.000 0.992 37 I CA -0.525 60.898 61.300 0.205 0.000 1.154 37 I CB 1.489 39.596 38.000 0.178 0.000 1.315 37 I HN 0.363 nan 8.210 nan 0.000 0.448 38 V N 5.800 125.847 119.914 0.223 0.000 2.733 38 V HA 0.879 4.515 4.120 -0.806 0.000 0.306 38 V C -0.795 175.447 176.094 0.247 0.000 1.084 38 V CA -0.257 62.177 62.300 0.224 0.000 0.905 38 V CB 1.970 33.920 31.823 0.212 0.000 1.010 38 V HN 0.919 nan 8.190 nan 0.000 0.424 39 A N 3.932 126.884 122.820 0.219 0.000 2.401 39 A HA 0.677 4.513 4.320 -0.806 0.000 0.310 39 A C 0.349 178.118 177.584 0.309 0.000 1.075 39 A CA -0.463 51.688 52.037 0.191 0.000 0.746 39 A CB 1.462 20.500 19.000 0.063 0.000 1.277 39 A HN 0.781 nan 8.150 nan 0.000 0.425 40 D N 0.560 121.132 120.400 0.287 0.000 2.117 40 D HA -0.048 4.109 4.640 -0.806 0.000 0.197 40 D C 0.365 176.892 176.300 0.378 0.000 0.987 40 D CA 1.945 56.126 54.000 0.301 0.000 0.829 40 D CB 0.087 41.039 40.800 0.254 0.000 0.961 40 D HN 0.706 nan 8.370 nan 0.000 0.460 41 K N -0.481 120.085 120.400 0.276 0.000 2.542 41 K HA 0.460 4.297 4.320 -0.806 0.000 0.259 41 K C -1.057 175.550 176.600 0.011 0.000 0.932 41 K CA -0.850 55.545 56.287 0.181 0.000 0.820 41 K CB 1.971 34.531 32.500 0.100 0.000 1.345 41 K HN -0.241 nan 8.250 nan 0.000 0.432 42 Q N 0.935 120.639 119.800 -0.160 0.000 2.266 42 Q HA 0.287 4.144 4.340 -0.806 0.000 0.261 42 Q C 0.115 176.003 176.000 -0.186 0.000 0.985 42 Q CA -0.671 55.021 55.803 -0.184 0.000 0.873 42 Q CB 2.225 30.822 28.738 -0.236 0.000 1.306 42 Q HN 0.924 nan 8.270 nan 0.000 0.447 43 T N -2.585 111.877 114.554 -0.154 0.000 3.038 43 T HA 0.139 4.006 4.350 -0.806 0.000 0.244 43 T C 1.023 175.643 174.700 -0.134 0.000 1.016 43 T CA 0.025 62.048 62.100 -0.127 0.000 1.098 43 T CB 0.343 69.158 68.868 -0.089 0.000 0.954 43 T HN 0.341 nan 8.240 nan 0.000 0.469 44 M N 2.880 122.379 119.600 -0.169 0.000 3.007 44 M HA 0.419 4.415 4.480 -0.806 0.000 0.288 44 M C 0.954 177.044 176.300 -0.351 0.000 1.246 44 M CA -1.250 53.933 55.300 -0.195 0.000 1.040 44 M CB -0.627 31.865 32.600 -0.181 0.000 1.254 44 M HN 0.363 nan 8.290 nan 0.000 0.517 45 G N 0.586 109.247 108.800 -0.232 0.000 2.368 45 G HA2 0.028 3.505 3.960 -0.806 0.000 0.233 45 G HA3 0.028 3.505 3.960 -0.806 0.000 0.233 45 G C -0.679 174.194 174.900 -0.045 0.000 1.267 45 G CA 0.051 45.052 45.100 -0.164 0.000 0.873 45 G HN 0.611 nan 8.290 nan 0.000 0.539 46 H N -0.054 119.042 119.070 0.044 0.000 2.670 46 H HA 0.642 4.719 4.556 -0.798 0.000 0.361 46 H C 0.587 175.949 175.328 0.057 0.000 1.169 46 H CA -0.445 55.625 56.048 0.037 0.000 1.198 46 H CB 2.168 31.921 29.762 -0.016 0.000 1.700 46 H HN 0.796 nan 8.280 nan 0.000 0.542 47 G N -0.185 108.736 108.800 0.202 0.000 2.658 47 G HA2 0.543 4.019 3.960 -0.806 0.000 0.292 47 G HA3 0.543 4.019 3.960 -0.806 0.000 0.292 47 G C -0.941 173.992 174.900 0.055 0.000 1.320 47 G CA -0.587 44.597 45.100 0.140 0.000 0.933 47 G HN 0.770 nan 8.290 nan 0.000 0.476 48 A N -0.204 122.642 122.820 0.043 0.000 2.483 48 A HA 0.504 4.341 4.320 -0.806 0.000 0.238 48 A C 1.056 178.652 177.584 0.020 0.000 1.070 48 A CA 0.131 52.191 52.037 0.038 0.000 0.770 48 A CB -0.390 18.671 19.000 0.101 0.000 1.008 48 A HN 1.653 nan 8.150 nan 0.000 0.497 49 L N 1.060 122.266 121.223 -0.027 0.000 3.713 49 L HA -0.270 3.586 4.340 -0.806 0.000 0.499 49 L C 0.480 177.317 176.870 -0.056 0.000 1.281 49 L CA 0.364 55.159 54.840 -0.074 0.000 0.796 49 L CB -1.984 40.005 42.059 -0.116 0.000 1.535 49 L HN 0.968 nan 8.230 nan 0.000 0.851 50 N N -1.089 117.573 118.700 -0.065 0.000 2.678 50 N HA -0.196 4.061 4.740 -0.806 0.000 0.250 50 N C 0.711 176.204 175.510 -0.030 0.000 1.136 50 N CA 1.780 54.789 53.050 -0.067 0.000 0.757 50 N CB -0.398 38.048 38.487 -0.068 0.000 1.135 50 N HN 0.646 nan 8.380 nan 0.000 0.565 51 R N 0.516 121.019 120.500 0.004 0.000 2.531 51 R HA 0.397 4.253 4.340 -0.806 0.000 0.260 51 R C 0.849 177.198 176.300 0.082 0.000 1.144 51 R CA -0.413 55.710 56.100 0.039 0.000 1.171 51 R CB 1.004 31.341 30.300 0.062 0.000 1.199 51 R HN 0.058 nan 8.270 nan 0.000 0.594 52 K N 0.431 120.886 120.400 0.091 0.000 2.166 52 K HA 0.243 4.080 4.320 -0.806 0.000 0.245 52 K C -1.484 175.220 176.600 0.173 0.000 0.967 52 K CA -0.577 55.781 56.287 0.119 0.000 0.863 52 K CB 1.485 34.012 32.500 0.045 0.000 1.107 52 K HN 0.555 nan 8.250 nan 0.000 0.436 53 W N 4.082 125.347 121.300 -0.058 0.000 2.715 53 W HA 0.235 4.380 4.660 -0.858 0.000 0.331 53 W C -1.062 175.328 176.519 -0.215 0.000 1.031 53 W CA -0.482 56.795 57.345 -0.112 0.000 1.237 53 W CB 1.591 30.992 29.460 -0.099 0.000 1.378 53 W HN 0.602 nan 8.180 nan 0.000 0.454 54 E N 3.058 122.777 120.200 -0.802 0.000 2.265 54 E HA 0.104 3.971 4.350 -0.806 0.000 0.272 54 E C -0.223 175.861 176.600 -0.861 0.000 1.067 54 E CA 0.327 56.333 56.400 -0.657 0.000 0.900 54 E CB 1.087 30.465 29.700 -0.536 0.000 1.017 54 E HN 0.232 nan 8.360 nan 0.000 0.431 55 S N 5.251 120.516 115.700 -0.725 0.000 2.078 55 S HA 0.252 4.239 4.470 -0.806 0.000 0.168 55 S C -2.207 172.030 174.600 -0.605 0.000 1.542 55 S CA -1.152 56.272 58.200 -1.294 0.000 1.223 55 S CB 0.595 63.040 63.200 -1.258 0.000 1.152 55 S HN 0.350 nan 8.310 nan 0.000 0.452 56 P HA 0.205 nan 4.420 nan 0.000 0.276 56 P C -0.200 177.302 177.300 0.337 0.000 1.244 56 P CA -0.377 62.760 63.100 0.062 0.000 0.801 56 P CB 0.782 32.505 31.700 0.039 0.000 1.006 57 E N 0.069 120.408 120.200 0.231 0.000 2.452 57 E HA 0.246 4.113 4.350 -0.806 0.000 0.261 57 E C 1.095 177.816 176.600 0.202 0.000 0.987 57 E CA 1.263 57.809 56.400 0.244 0.000 0.926 57 E CB -0.475 29.308 29.700 0.140 0.000 0.934 57 E HN 0.787 nan 8.360 nan 0.000 0.452 58 G N 2.321 111.212 108.800 0.153 0.000 2.211 58 G HA2 -0.159 3.318 3.960 -0.806 0.000 0.201 58 G HA3 -0.159 3.318 3.960 -0.806 0.000 0.201 58 G C 0.289 175.167 174.900 -0.037 0.000 0.997 58 G CA -0.271 44.861 45.100 0.054 0.000 0.652 58 G HN 0.867 nan 8.290 nan 0.000 0.500 59 G N -0.847 107.900 108.800 -0.088 0.000 2.601 59 G HA2 0.725 4.201 3.960 -0.806 0.000 0.317 59 G HA3 0.725 4.201 3.960 -0.806 0.000 0.317 59 G C -1.022 173.207 174.900 -1.118 0.000 1.246 59 G CA -0.753 43.992 45.100 -0.592 0.000 1.012 59 G HN 0.886 nan 8.290 nan 0.000 0.494 60 L N 0.324 120.790 121.223 -1.262 0.000 2.294 60 L HA 0.634 4.490 4.340 -0.806 0.000 0.283 60 L C -1.533 174.835 176.870 -0.837 0.000 1.015 60 L CA -1.248 53.095 54.840 -0.828 0.000 0.831 60 L CB 0.476 42.328 42.059 -0.346 0.000 1.217 60 L HN 0.515 nan 8.230 nan 0.000 0.420 61 W N 7.689 129.049 121.300 0.101 0.000 2.336 61 W HA 0.611 5.336 4.660 0.108 0.000 0.315 61 W C -0.945 175.604 176.519 0.050 0.000 1.016 61 W CA -0.972 56.408 57.345 0.058 0.000 1.318 61 W CB 0.883 30.382 29.460 0.066 0.000 1.247 61 W HN 0.369 nan 8.180 nan 0.000 0.414 62 L N 0.452 121.779 121.223 0.173 0.000 2.359 62 L HA 0.950 4.807 4.340 -0.806 0.000 0.256 62 L C -0.324 176.582 176.870 0.059 0.000 1.026 62 L CA -1.342 53.578 54.840 0.133 0.000 0.828 62 L CB 1.903 44.060 42.059 0.164 0.000 1.406 62 L HN 0.045 nan 8.230 nan 0.000 0.413 63 S N 1.088 116.825 115.700 0.061 0.000 2.538 63 S HA 0.833 4.819 4.470 -0.806 0.000 0.288 63 S C -0.704 173.907 174.600 0.017 0.000 1.108 63 S CA -0.311 57.901 58.200 0.020 0.000 0.971 63 S CB 1.315 64.535 63.200 0.034 0.000 1.041 63 S HN 0.561 nan 8.310 nan 0.000 0.483 64 I N 2.228 122.774 120.570 -0.040 0.000 2.433 64 I HA 0.406 4.093 4.170 -0.806 0.000 0.292 64 I C -0.681 175.380 176.117 -0.093 0.000 1.001 64 I CA -0.995 60.263 61.300 -0.069 0.000 1.119 64 I CB 1.842 39.763 38.000 -0.132 0.000 1.289 64 I HN 0.280 nan 8.210 nan 0.000 0.438 65 V N 7.258 127.125 119.914 -0.077 0.000 2.432 65 V HA 0.403 4.040 4.120 -0.806 0.000 0.271 65 V C 0.054 176.071 176.094 -0.129 0.000 1.046 65 V CA -0.311 61.936 62.300 -0.089 0.000 0.945 65 V CB 0.756 32.537 31.823 -0.071 0.000 0.992 65 V HN 0.463 nan 8.190 nan 0.000 0.471 66 L N 3.636 124.777 121.223 -0.136 0.000 2.370 66 L HA 0.649 4.505 4.340 -0.806 0.000 0.266 66 L C 0.126 176.989 176.870 -0.012 0.000 1.002 66 L CA -0.278 54.471 54.840 -0.151 0.000 0.818 66 L CB 2.342 44.227 42.059 -0.290 0.000 1.325 66 L HN 0.588 nan 8.230 nan 0.000 0.418 67 S N 1.810 117.571 115.700 0.102 0.000 2.407 67 S HA 0.306 4.292 4.470 -0.806 0.000 0.166 67 S C -1.585 173.142 174.600 0.211 0.000 1.445 67 S CA -0.919 57.354 58.200 0.122 0.000 1.260 67 S CB 0.400 63.643 63.200 0.072 0.000 1.401 67 S HN 0.513 nan 8.310 nan 0.000 0.379 68 P HA -0.018 nan 4.420 nan 0.000 0.217 68 P C -0.207 177.174 177.300 0.136 0.000 1.150 68 P CA 0.834 64.113 63.100 0.298 0.000 0.832 68 P CB -0.133 31.855 31.700 0.480 0.000 0.787 69 K N -0.621 119.848 120.400 0.115 0.000 3.585 69 K HA -0.080 3.756 4.320 -0.806 0.000 0.275 69 K C -0.249 176.377 176.600 0.044 0.000 1.026 69 K CA 0.636 56.962 56.287 0.064 0.000 0.800 69 K CB -2.036 30.489 32.500 0.041 0.000 1.401 69 K HN 0.294 nan 8.250 nan 0.000 0.453 70 V N -2.241 117.714 119.914 0.069 0.000 3.001 70 V HA 0.865 4.501 4.120 -0.806 0.000 0.314 70 V C -2.116 174.012 176.094 0.056 0.000 1.099 70 V CA -2.536 59.787 62.300 0.039 0.000 0.989 70 V CB 1.945 33.798 31.823 0.050 0.000 1.040 70 V HN 0.071 nan 8.190 nan 0.000 0.434 71 P HA 0.196 nan 4.420 nan 0.000 0.267 71 P C 0.227 177.584 177.300 0.095 0.000 1.200 71 P CA 0.007 63.142 63.100 0.059 0.000 0.772 71 P CB 0.489 32.217 31.700 0.048 0.000 0.855 72 Q N 2.120 121.979 119.800 0.098 0.000 2.197 72 Q HA -0.229 3.627 4.340 -0.806 0.000 0.207 72 Q C 1.756 177.858 176.000 0.171 0.000 0.984 72 Q CA 1.831 57.703 55.803 0.115 0.000 0.869 72 Q CB -0.686 28.107 28.738 0.093 0.000 0.906 72 Q HN 0.580 nan 8.270 nan 0.000 0.426 73 K N -0.377 120.148 120.400 0.208 0.000 2.442 73 K HA -0.130 3.706 4.320 -0.806 0.000 0.198 73 K C 0.262 176.999 176.600 0.229 0.000 1.044 73 K CA 1.568 58.053 56.287 0.331 0.000 0.948 73 K CB 0.159 32.865 32.500 0.344 0.000 0.762 73 K HN 0.024 nan 8.250 nan 0.000 0.472 74 D N 0.623 121.132 120.400 0.182 0.000 2.417 74 D HA 0.100 4.257 4.640 -0.806 0.000 0.207 74 D C 1.641 178.115 176.300 0.289 0.000 1.075 74 D CA 0.129 54.259 54.000 0.216 0.000 0.851 74 D CB 0.225 41.115 40.800 0.149 0.000 0.976 74 D HN 0.154 nan 8.370 nan 0.000 0.505 75 L N 0.923 122.273 121.223 0.212 0.000 2.265 75 L HA -0.070 3.786 4.340 -0.806 0.000 0.215 75 L C -0.675 176.237 176.870 0.070 0.000 1.117 75 L CA 1.002 55.931 54.840 0.148 0.000 0.782 75 L CB -1.137 40.986 42.059 0.106 0.000 0.914 75 L HN -0.004 nan 8.230 nan 0.000 0.441 76 P HA -0.072 nan 4.420 nan 0.000 0.236 76 P C 1.080 178.279 177.300 -0.168 0.000 1.177 76 P CA 0.910 64.002 63.100 -0.013 0.000 0.773 76 P CB 0.108 31.889 31.700 0.135 0.000 0.878 77 K N -0.626 119.798 120.400 0.039 0.000 2.365 77 K HA 0.113 3.950 4.320 -0.806 0.000 0.197 77 K C 1.784 178.304 176.600 -0.133 0.000 1.042 77 K CA 0.511 56.885 56.287 0.144 0.000 0.987 77 K CB -0.276 32.454 32.500 0.383 0.000 0.779 77 K HN 0.166 nan 8.250 nan 0.000 0.484 78 I N 0.761 121.182 120.570 -0.248 0.000 2.264 78 I HA -0.285 3.402 4.170 -0.806 0.000 0.248 78 I C 2.335 178.274 176.117 -0.297 0.000 1.111 78 I CA 1.000 62.100 61.300 -0.333 0.000 1.382 78 I CB -0.354 37.499 38.000 -0.246 0.000 1.060 78 I HN 0.008 nan 8.210 nan 0.000 0.418 79 V N 0.887 120.572 119.914 -0.381 0.000 2.427 79 V HA -0.280 3.356 4.120 -0.806 0.000 0.248 79 V C 2.344 178.268 176.094 -0.284 0.000 1.051 79 V CA 1.882 63.945 62.300 -0.394 0.000 1.048 79 V CB -0.413 31.076 31.823 -0.556 0.000 0.666 79 V HN 0.203 nan 8.190 nan 0.000 0.456 80 F N 0.120 119.981 119.950 -0.150 0.000 2.126 80 F HA -0.116 3.927 4.527 -0.806 0.000 0.299 80 F C 2.198 177.934 175.800 -0.108 0.000 1.096 80 F CA 1.467 59.402 58.000 -0.108 0.000 1.255 80 F CB -1.158 37.808 39.000 -0.057 0.000 0.997 80 F HN 0.118 nan 8.300 nan 0.000 0.479 81 L N -0.278 120.959 121.223 0.024 0.000 2.013 81 L HA -0.238 3.619 4.340 -0.806 0.000 0.212 81 L C 2.761 179.599 176.870 -0.054 0.000 1.073 81 L CA 1.707 56.516 54.840 -0.051 0.000 0.753 81 L CB -1.419 40.529 42.059 -0.185 0.000 0.890 81 L HN 0.297 nan 8.230 nan 0.000 0.432 82 G N -1.113 107.632 108.800 -0.092 0.000 2.402 82 G HA2 -0.184 3.293 3.960 -0.806 0.000 0.216 82 G HA3 -0.184 3.293 3.960 -0.806 0.000 0.216 82 G C 1.735 176.599 174.900 -0.060 0.000 1.162 82 G CA 0.749 45.792 45.100 -0.096 0.000 0.777 82 G HN 0.486 nan 8.290 nan 0.000 0.539 83 A N 0.278 123.079 122.820 -0.032 0.000 1.858 83 A HA 0.057 3.894 4.320 -0.806 0.000 0.216 83 A C 2.582 180.173 177.584 0.012 0.000 1.190 83 A CA 1.860 53.896 52.037 -0.002 0.000 0.617 83 A CB -0.825 18.200 19.000 0.041 0.000 0.827 83 A HN 0.251 nan 8.150 nan 0.000 0.443 84 V N 0.118 120.050 119.914 0.029 0.000 2.490 84 V HA -0.191 3.446 4.120 -0.806 0.000 0.250 84 V C 2.758 178.856 176.094 0.007 0.000 1.061 84 V CA 1.881 64.193 62.300 0.021 0.000 1.064 84 V CB -1.391 30.449 31.823 0.028 0.000 0.670 84 V HN 0.647 nan 8.190 nan 0.000 0.461 85 G N -0.308 108.488 108.800 -0.006 0.000 2.418 85 G HA2 -0.200 3.277 3.960 -0.806 0.000 0.217 85 G HA3 -0.200 3.277 3.960 -0.806 0.000 0.217 85 G C 1.654 176.543 174.900 -0.018 0.000 1.158 85 G CA 1.237 46.326 45.100 -0.019 0.000 0.771 85 G HN 0.396 nan 8.290 nan 0.000 0.545 86 V N 0.399 120.300 119.914 -0.022 0.000 2.307 86 V HA -0.157 3.480 4.120 -0.806 0.000 0.245 86 V C 3.004 179.100 176.094 0.004 0.000 1.045 86 V CA 1.368 63.657 62.300 -0.018 0.000 1.024 86 V CB -0.472 31.337 31.823 -0.022 0.000 0.651 86 V HN 0.229 nan 8.190 nan 0.000 0.449 87 V N 0.171 120.091 119.914 0.009 0.000 2.278 87 V HA -0.339 3.297 4.120 -0.806 0.000 0.251 87 V C 2.444 178.554 176.094 0.026 0.000 1.062 87 V CA 2.398 64.707 62.300 0.016 0.000 1.038 87 V CB -0.678 31.152 31.823 0.013 0.000 0.646 87 V HN 0.656 nan 8.190 nan 0.000 0.447 88 E N -0.833 119.380 120.200 0.022 0.000 2.204 88 E HA -0.157 3.710 4.350 -0.806 0.000 0.194 88 E C 2.207 178.838 176.600 0.051 0.000 0.989 88 E CA 1.500 57.916 56.400 0.027 0.000 0.824 88 E CB -0.185 29.525 29.700 0.017 0.000 0.756 88 E HN 0.586 nan 8.360 nan 0.000 0.477 89 T N 1.167 115.760 114.554 0.064 0.000 2.896 89 T HA -0.008 3.859 4.350 -0.806 0.000 0.263 89 T C 1.894 176.734 174.700 0.233 0.000 1.050 89 T CA 0.518 62.698 62.100 0.133 0.000 1.140 89 T CB -0.000 68.916 68.868 0.080 0.000 0.877 89 T HN 0.074 nan 8.240 nan 0.000 0.457 90 L N 0.831 122.133 121.223 0.132 0.000 2.141 90 L HA 0.008 3.864 4.340 -0.806 0.000 0.209 90 L C 2.587 179.548 176.870 0.153 0.000 1.094 90 L CA 1.091 56.013 54.840 0.137 0.000 0.763 90 L CB -0.382 41.711 42.059 0.056 0.000 0.908 90 L HN 0.185 nan 8.230 nan 0.000 0.437 91 K N 0.607 121.067 120.400 0.099 0.000 2.097 91 K HA -0.197 3.640 4.320 -0.806 0.000 0.206 91 K C 1.877 178.506 176.600 0.049 0.000 1.049 91 K CA 1.382 57.706 56.287 0.061 0.000 0.933 91 K CB 0.072 32.591 32.500 0.033 0.000 0.717 91 K HN 0.338 nan 8.250 nan 0.000 0.442 92 E N -0.489 119.743 120.200 0.052 0.000 2.110 92 E HA -0.163 3.704 4.350 -0.806 0.000 0.193 92 E C 1.068 177.563 176.600 -0.174 0.000 0.988 92 E CA 1.062 57.413 56.400 -0.080 0.000 0.804 92 E CB -0.041 29.579 29.700 -0.134 0.000 0.745 92 E HN 0.305 nan 8.360 nan 0.000 0.458 93 F N 0.698 120.644 119.950 -0.007 0.000 2.663 93 F HA 0.138 4.192 4.527 -0.789 0.000 0.299 93 F C 0.459 176.258 175.800 -0.002 0.000 1.143 93 F CA -0.042 57.956 58.000 -0.004 0.000 1.387 93 F CB 0.096 39.093 39.000 -0.005 0.000 1.019 93 F HN -0.266 nan 8.300 nan 0.000 0.523 94 S N 0.991 116.757 115.700 0.111 0.000 3.631 94 S HA -0.211 3.776 4.470 -0.806 0.000 0.366 94 S C -0.007 174.640 174.600 0.078 0.000 0.993 94 S CA 0.277 58.519 58.200 0.070 0.000 1.167 94 S CB -2.013 61.215 63.200 0.045 0.000 0.909 94 S HN 0.358 nan 8.310 nan 0.000 0.478 95 I N 0.969 121.592 120.570 0.088 0.000 2.509 95 I HA 0.329 4.015 4.170 -0.806 0.000 0.293 95 I C -0.179 175.964 176.117 0.042 0.000 1.020 95 I CA -0.700 60.637 61.300 0.062 0.000 1.088 95 I CB 1.765 39.802 38.000 0.062 0.000 1.267 95 I HN -0.013 nan 8.210 nan 0.000 0.430 96 D N 5.453 125.867 120.400 0.025 0.000 2.456 96 D HA 0.366 4.523 4.640 -0.806 0.000 0.219 96 D C -0.003 176.292 176.300 -0.009 0.000 1.126 96 D CA -0.029 53.977 54.000 0.009 0.000 0.890 96 D CB 0.965 41.768 40.800 0.005 0.000 1.025 96 D HN 0.655 nan 8.370 nan 0.000 0.511 97 G N 3.272 112.069 108.800 -0.005 0.000 2.371 97 G HA2 0.576 4.053 3.960 -0.806 0.000 0.326 97 G HA3 0.576 4.053 3.960 -0.806 0.000 0.326 97 G C -0.240 174.644 174.900 -0.026 0.000 1.127 97 G CA -0.716 44.374 45.100 -0.017 0.000 0.885 97 G HN 0.267 nan 8.290 nan 0.000 0.477 98 R N 0.960 121.430 120.500 -0.050 0.000 2.832 98 R HA 0.472 4.329 4.340 -0.806 0.000 0.271 98 R C -0.392 175.908 176.300 -0.001 0.000 0.996 98 R CA -1.035 55.040 56.100 -0.041 0.000 0.977 98 R CB 1.955 32.198 30.300 -0.094 0.000 1.168 98 R HN 0.460 nan 8.270 nan 0.000 0.482 99 I N 1.481 122.070 120.570 0.032 0.000 2.365 99 I HA 0.234 3.920 4.170 -0.806 0.000 0.291 99 I C 0.648 176.851 176.117 0.143 0.000 1.004 99 I CA -0.294 61.053 61.300 0.079 0.000 1.311 99 I CB 0.950 39.002 38.000 0.086 0.000 1.401 99 I HN 0.168 nan 8.210 nan 0.000 0.491 100 K N 6.979 127.486 120.400 0.178 0.000 2.316 100 K HA 0.138 3.975 4.320 -0.806 0.000 0.267 100 K C -0.824 175.942 176.600 0.276 0.000 1.025 100 K CA -0.696 55.764 56.287 0.289 0.000 0.896 100 K CB 0.799 33.469 32.500 0.284 0.000 1.124 100 K HN 0.521 nan 8.250 nan 0.000 0.451 101 W N 7.912 129.307 121.300 0.157 0.000 2.493 101 W HA -0.054 4.126 4.660 -0.800 0.000 0.337 101 W C -1.831 174.704 176.519 0.026 0.000 1.234 101 W CA -0.542 56.879 57.345 0.127 0.000 1.286 101 W CB 0.832 30.387 29.460 0.158 0.000 1.188 101 W HN 0.519 nan 8.180 nan 0.000 0.564 102 P HA 0.081 nan 4.420 nan 0.000 0.302 102 P C -0.141 176.916 177.300 -0.405 0.000 1.455 102 P CA 0.288 62.984 63.100 -0.674 0.000 1.200 102 P CB 0.524 31.369 31.700 -1.424 0.000 1.586 103 N N -0.710 117.781 118.700 -0.349 0.000 2.143 103 N HA 0.077 4.334 4.740 -0.806 0.000 0.229 103 N C -0.932 174.512 175.510 -0.110 0.000 1.294 103 N CA -0.124 52.773 53.050 -0.254 0.000 0.883 103 N CB 0.352 38.635 38.487 -0.339 0.000 1.148 103 N HN -0.108 nan 8.380 nan 0.000 0.511 104 D N 0.970 121.350 120.400 -0.033 0.000 2.362 104 D HA 0.364 4.520 4.640 -0.806 0.000 0.247 104 D C -0.481 175.854 176.300 0.058 0.000 1.050 104 D CA -0.420 53.602 54.000 0.036 0.000 0.839 104 D CB 3.295 44.141 40.800 0.076 0.000 1.283 104 D HN -0.195 nan 8.370 nan 0.000 0.477 105 V N 2.337 122.288 119.914 0.062 0.000 2.483 105 V HA 0.504 4.141 4.120 -0.806 0.000 0.295 105 V C 0.181 176.311 176.094 0.060 0.000 1.035 105 V CA -0.639 61.692 62.300 0.051 0.000 0.896 105 V CB 1.642 33.486 31.823 0.035 0.000 0.986 105 V HN 0.336 nan 8.190 nan 0.000 0.447 106 L N 4.100 125.341 121.223 0.030 0.000 2.333 106 L HA 0.783 4.640 4.340 -0.806 0.000 0.263 106 L C -1.104 175.743 176.870 -0.038 0.000 1.014 106 L CA -1.029 53.819 54.840 0.013 0.000 0.820 106 L CB 2.452 44.515 42.059 0.006 0.000 1.352 106 L HN 0.306 nan 8.230 nan 0.000 0.421 107 V N 1.398 121.298 119.914 -0.022 0.000 2.447 107 V HA 0.326 3.963 4.120 -0.806 0.000 0.292 107 V C -0.134 175.956 176.094 -0.006 0.000 1.021 107 V CA -0.634 61.651 62.300 -0.027 0.000 0.850 107 V CB 1.229 33.059 31.823 0.011 0.000 1.005 107 V HN 0.890 nan 8.190 nan 0.000 0.426 108 N N 4.230 122.901 118.700 -0.050 0.000 2.754 108 N HA -0.242 4.015 4.740 -0.806 0.000 0.248 108 N C -0.004 175.682 175.510 0.294 0.000 1.093 108 N CA 1.162 54.283 53.050 0.118 0.000 0.699 108 N CB -0.922 37.647 38.487 0.135 0.000 1.016 108 N HN 0.969 nan 8.380 nan 0.000 0.552 109 Y N -2.799 117.552 120.300 0.085 0.000 4.177 109 Y HA -0.307 3.761 4.550 -0.804 0.000 0.227 109 Y C 0.491 176.461 175.900 0.116 0.000 1.154 109 Y CA 1.163 59.336 58.100 0.123 0.000 1.887 109 Y CB -1.763 36.770 38.460 0.123 0.000 1.594 109 Y HN 0.204 nan 8.280 nan 0.000 0.668 110 K N 0.820 121.321 120.400 0.168 0.000 2.244 110 K HA 0.386 4.222 4.320 -0.806 0.000 0.260 110 K C 0.040 176.702 176.600 0.102 0.000 0.951 110 K CA -1.172 55.192 56.287 0.128 0.000 0.826 110 K CB 1.864 34.425 32.500 0.101 0.000 1.108 110 K HN 0.025 nan 8.250 nan 0.000 0.433 111 K N 3.215 123.677 120.400 0.104 0.000 2.416 111 K HA 0.044 3.881 4.320 -0.806 0.000 0.283 111 K C 0.362 177.034 176.600 0.121 0.000 1.037 111 K CA 0.246 56.604 56.287 0.117 0.000 0.995 111 K CB 0.338 32.914 32.500 0.126 0.000 0.938 111 K HN 0.623 nan 8.250 nan 0.000 0.475 112 I N 2.534 123.186 120.570 0.136 0.000 4.327 112 I HA 0.263 3.950 4.170 -0.806 0.000 0.331 112 I C -0.609 175.632 176.117 0.208 0.000 1.348 112 I CA 0.018 61.400 61.300 0.136 0.000 1.152 112 I CB 0.665 38.711 38.000 0.076 0.000 1.151 112 I HN 0.696 nan 8.210 nan 0.000 0.410 113 A N -0.439 122.532 122.820 0.251 0.000 2.567 113 A HA 0.737 4.573 4.320 -0.806 0.000 0.291 113 A C -0.934 176.754 177.584 0.175 0.000 1.048 113 A CA -0.035 52.155 52.037 0.256 0.000 0.661 113 A CB 0.701 19.762 19.000 0.101 0.000 1.288 113 A HN 0.163 nan 8.150 nan 0.000 0.424 114 G N -0.744 108.017 108.800 -0.065 0.000 2.718 114 G HA2 0.679 4.156 3.960 -0.806 0.000 0.295 114 G HA3 0.679 4.156 3.960 -0.806 0.000 0.295 114 G C -1.479 173.236 174.900 -0.308 0.000 1.421 114 G CA -0.315 44.672 45.100 -0.189 0.000 0.902 114 G HN 1.343 nan 8.290 nan 0.000 0.501 115 V N 0.702 120.477 119.914 -0.231 0.000 2.815 115 V HA 0.803 4.440 4.120 -0.806 0.000 0.314 115 V C -0.695 175.264 176.094 -0.224 0.000 1.064 115 V CA -0.912 61.249 62.300 -0.232 0.000 0.952 115 V CB 1.773 33.477 31.823 -0.198 0.000 1.020 115 V HN 0.824 nan 8.190 nan 0.000 0.439 116 L N 4.251 125.352 121.223 -0.203 0.000 2.541 116 L HA 0.703 4.560 4.340 -0.806 0.000 0.266 116 L C -1.081 175.709 176.870 -0.134 0.000 0.966 116 L CA -0.024 54.724 54.840 -0.153 0.000 0.871 116 L CB 1.846 43.822 42.059 -0.137 0.000 1.232 116 L HN 0.423 nan 8.230 nan 0.000 0.408 117 V N 4.296 124.133 119.914 -0.128 0.000 2.435 117 V HA 0.603 4.240 4.120 -0.806 0.000 0.290 117 V C -0.191 175.854 176.094 -0.082 0.000 1.030 117 V CA -0.514 61.716 62.300 -0.117 0.000 0.881 117 V CB 1.655 33.391 31.823 -0.144 0.000 0.983 117 V HN 0.781 nan 8.190 nan 0.000 0.445 118 E N 2.222 122.381 120.200 -0.069 0.000 2.238 118 E HA 0.645 4.512 4.350 -0.806 0.000 0.267 118 E C -0.146 176.428 176.600 -0.044 0.000 0.887 118 E CA -0.674 55.696 56.400 -0.051 0.000 0.769 118 E CB 2.565 32.239 29.700 -0.042 0.000 1.187 118 E HN 0.818 nan 8.360 nan 0.000 0.416 119 G N 1.109 109.888 108.800 -0.034 0.000 2.389 119 G HA2 0.460 3.936 3.960 -0.806 0.000 0.328 119 G HA3 0.460 3.936 3.960 -0.806 0.000 0.328 119 G C -0.468 174.419 174.900 -0.022 0.000 1.133 119 G CA -0.338 44.748 45.100 -0.024 0.000 0.891 119 G HN 0.289 nan 8.290 nan 0.000 0.485 120 K N 1.136 121.526 120.400 -0.017 0.000 3.200 120 K HA 0.469 4.306 4.320 -0.806 0.000 0.179 120 K C 0.860 177.456 176.600 -0.006 0.000 1.153 120 K CA 0.570 56.848 56.287 -0.015 0.000 0.836 120 K CB 0.077 32.563 32.500 -0.024 0.000 1.051 120 K HN 1.388 nan 8.250 nan 0.000 0.594 121 G N 2.131 110.930 108.800 -0.000 0.000 2.620 121 G HA2 -0.448 3.029 3.960 -0.806 0.000 0.315 121 G HA3 -0.448 3.029 3.960 -0.806 0.000 0.315 121 G C 0.649 175.556 174.900 0.013 0.000 1.179 121 G CA 0.669 45.773 45.100 0.008 0.000 0.971 121 G HN 0.536 nan 8.290 nan 0.000 0.544 122 D N 1.420 121.830 120.400 0.016 0.000 2.183 122 D HA -0.003 4.153 4.640 -0.806 0.000 0.203 122 D C 1.380 177.687 176.300 0.013 0.000 0.969 122 D CA 1.155 55.168 54.000 0.021 0.000 0.842 122 D CB 0.059 40.875 40.800 0.027 0.000 0.957 122 D HN 0.556 nan 8.370 nan 0.000 0.484 123 K N 0.869 121.268 120.400 -0.002 0.000 2.249 123 K HA 0.234 4.070 4.320 -0.806 0.000 0.280 123 K C -0.657 175.930 176.600 -0.021 0.000 1.033 123 K CA -0.275 55.999 56.287 -0.021 0.000 0.946 123 K CB 0.885 33.360 32.500 -0.041 0.000 1.005 123 K HN -0.138 nan 8.250 nan 0.000 0.469 124 I N 4.881 125.433 120.570 -0.030 0.000 2.447 124 I HA 0.213 3.899 4.170 -0.806 0.000 0.287 124 I C -0.576 175.501 176.117 -0.067 0.000 1.023 124 I CA -0.879 60.397 61.300 -0.039 0.000 1.083 124 I CB 1.678 39.663 38.000 -0.026 0.000 1.245 124 I HN 0.292 nan 8.210 nan 0.000 0.434 125 V N 6.797 126.670 119.914 -0.068 0.000 2.384 125 V HA 0.335 3.972 4.120 -0.806 0.000 0.287 125 V C -0.189 175.849 176.094 -0.094 0.000 1.020 125 V CA -0.740 61.515 62.300 -0.075 0.000 0.850 125 V CB 2.138 33.929 31.823 -0.052 0.000 0.987 125 V HN 0.486 nan 8.190 nan 0.000 0.436 126 L N 5.566 126.719 121.223 -0.116 0.000 2.255 126 L HA 0.832 4.689 4.340 -0.806 0.000 0.289 126 L C 0.476 177.278 176.870 -0.114 0.000 1.046 126 L CA 0.324 55.083 54.840 -0.136 0.000 0.816 126 L CB 0.750 42.703 42.059 -0.177 0.000 1.197 126 L HN 0.662 nan 8.230 nan 0.000 0.427 127 G N 6.272 115.002 108.800 -0.117 0.000 2.372 127 G HA2 0.669 4.145 3.960 -0.806 0.000 0.323 127 G HA3 0.669 4.145 3.960 -0.806 0.000 0.323 127 G C -0.988 173.821 174.900 -0.152 0.000 1.152 127 G CA -0.474 44.559 45.100 -0.111 0.000 0.906 127 G HN 0.609 nan 8.290 nan 0.000 0.460 128 I N 1.423 121.916 120.570 -0.128 0.000 2.499 128 I HA 0.486 4.173 4.170 -0.806 0.000 0.288 128 I C 0.249 176.303 176.117 -0.105 0.000 1.048 128 I CA -0.886 60.325 61.300 -0.149 0.000 1.062 128 I CB 2.687 40.619 38.000 -0.113 0.000 1.238 128 I HN 0.581 nan 8.210 nan 0.000 0.426 129 G N 6.283 114.966 108.800 -0.194 0.000 2.502 129 G HA2 0.639 4.116 3.960 -0.806 0.000 0.311 129 G HA3 0.639 4.116 3.960 -0.806 0.000 0.311 129 G C -1.586 173.447 174.900 0.222 0.000 1.270 129 G CA -0.344 44.810 45.100 0.090 0.000 0.948 129 G HN 0.373 nan 8.290 nan 0.000 0.487 130 L N 2.061 123.367 121.223 0.139 0.000 2.362 130 L HA 0.586 4.443 4.340 -0.806 0.000 0.275 130 L C -0.995 175.864 176.870 -0.019 0.000 0.998 130 L CA -1.159 53.722 54.840 0.068 0.000 0.820 130 L CB 1.875 43.894 42.059 -0.067 0.000 1.270 130 L HN 0.318 nan 8.230 nan 0.000 0.415 131 N N 3.705 122.476 118.700 0.119 0.000 2.411 131 N HA 0.312 4.569 4.740 -0.806 0.000 0.259 131 N C 0.382 175.863 175.510 -0.048 0.000 1.103 131 N CA -0.162 52.937 53.050 0.081 0.000 0.954 131 N CB 1.802 40.383 38.487 0.155 0.000 1.085 131 N HN 0.548 nan 8.380 nan 0.000 0.485 132 V N 2.317 122.163 119.914 -0.114 0.000 3.355 132 V HA 0.128 3.765 4.120 -0.806 0.000 0.210 132 V C 1.182 177.233 176.094 -0.072 0.000 1.157 132 V CA 0.393 62.612 62.300 -0.135 0.000 1.336 132 V CB -0.013 31.694 31.823 -0.195 0.000 1.317 132 V HN 0.584 nan 8.190 nan 0.000 0.503 133 N N 1.124 119.792 118.700 -0.054 0.000 2.184 133 N HA 0.099 4.356 4.740 -0.806 0.000 0.206 133 N C 0.170 175.695 175.510 0.025 0.000 1.151 133 N CA -0.109 52.932 53.050 -0.015 0.000 0.878 133 N CB 0.033 38.508 38.487 -0.019 0.000 1.014 133 N HN 0.663 nan 8.380 nan 0.000 0.512 134 N N 0.972 119.709 118.700 0.062 0.000 2.354 134 N HA 0.029 4.286 4.740 -0.806 0.000 0.246 134 N C 0.016 175.576 175.510 0.084 0.000 1.285 134 N CA 0.091 53.213 53.050 0.121 0.000 0.925 134 N CB 0.846 39.502 38.487 0.282 0.000 1.174 134 N HN -0.286 nan 8.380 nan 0.000 0.478 135 K N -0.411 120.031 120.400 0.069 0.000 2.185 135 K HA 0.341 4.177 4.320 -0.806 0.000 0.271 135 K C -0.358 176.252 176.600 0.017 0.000 1.013 135 K CA -0.600 55.705 56.287 0.030 0.000 0.943 135 K CB 0.875 33.382 32.500 0.012 0.000 0.998 135 K HN 0.537 nan 8.250 nan 0.000 0.468 136 V N 0.183 120.093 119.914 -0.005 0.000 3.040 136 V HA 0.727 4.364 4.120 -0.806 0.000 0.312 136 V C -2.485 173.573 176.094 -0.060 0.000 1.115 136 V CA -2.285 59.993 62.300 -0.038 0.000 0.998 136 V CB 1.449 33.264 31.823 -0.012 0.000 1.042 136 V HN 0.611 nan 8.190 nan 0.000 0.433 137 P HA 0.309 nan 4.420 nan 0.000 0.269 137 P C -0.766 176.502 177.300 -0.054 0.000 1.215 137 P CA -0.048 62.995 63.100 -0.094 0.000 0.780 137 P CB 0.072 31.685 31.700 -0.144 0.000 0.898 138 N N 0.928 119.605 118.700 -0.040 0.000 2.412 138 N HA 0.296 4.552 4.740 -0.806 0.000 0.254 138 N C 1.485 176.989 175.510 -0.010 0.000 1.232 138 N CA 1.499 54.538 53.050 -0.018 0.000 0.880 138 N CB -0.198 38.280 38.487 -0.015 0.000 1.076 138 N HN 0.747 nan 8.380 nan 0.000 0.458 139 G N -0.962 107.843 108.800 0.008 0.000 2.225 139 G HA2 -0.188 3.289 3.960 -0.806 0.000 0.254 139 G HA3 -0.188 3.289 3.960 -0.806 0.000 0.254 139 G C 0.217 175.138 174.900 0.035 0.000 0.988 139 G CA 0.297 45.413 45.100 0.027 0.000 0.625 139 G HN 0.932 nan 8.290 nan 0.000 0.527 140 A N -0.972 121.857 122.820 0.015 0.000 2.269 140 A HA 0.953 4.789 4.320 -0.806 0.000 0.327 140 A C 0.261 177.863 177.584 0.030 0.000 1.112 140 A CA 0.830 52.880 52.037 0.021 0.000 0.865 140 A CB 1.673 20.662 19.000 -0.020 0.000 1.227 140 A HN 1.253 nan 8.150 nan 0.000 0.498 141 T N -1.076 113.504 114.554 0.044 0.000 2.804 141 T HA 0.738 4.605 4.350 -0.806 0.000 0.290 141 T C -0.556 174.170 174.700 0.045 0.000 1.099 141 T CA 0.237 62.361 62.100 0.041 0.000 1.011 141 T CB 1.263 70.158 68.868 0.046 0.000 1.291 141 T HN 1.822 nan 8.240 nan 0.000 0.523 142 S N 0.614 116.333 115.700 0.032 0.000 2.607 142 S HA 0.442 4.429 4.470 -0.806 0.000 0.273 142 S C 1.115 175.715 174.600 -0.001 0.000 1.148 142 S CA -0.896 57.317 58.200 0.021 0.000 0.833 142 S CB 1.231 64.445 63.200 0.022 0.000 1.130 142 S HN 0.730 nan 8.310 nan 0.000 0.470 143 M N 1.168 120.748 119.600 -0.033 0.000 2.159 143 M HA -0.053 3.944 4.480 -0.806 0.000 0.263 143 M C 2.234 178.514 176.300 -0.033 0.000 1.063 143 M CA 1.590 56.856 55.300 -0.056 0.000 1.110 143 M CB -0.479 32.033 32.600 -0.145 0.000 1.374 143 M HN 0.850 nan 8.290 nan 0.000 0.411 144 K N 0.951 121.334 120.400 -0.029 0.000 2.097 144 K HA -0.106 3.730 4.320 -0.806 0.000 0.205 144 K C 1.728 178.330 176.600 0.004 0.000 1.050 144 K CA 1.052 57.332 56.287 -0.012 0.000 0.938 144 K CB 0.025 32.520 32.500 -0.009 0.000 0.718 144 K HN 0.319 nan 8.250 nan 0.000 0.442 145 L N 0.608 121.836 121.223 0.007 0.000 2.095 145 L HA -0.104 3.753 4.340 -0.806 0.000 0.204 145 L C 2.415 179.296 176.870 0.019 0.000 1.080 145 L CA 0.766 55.616 54.840 0.015 0.000 0.759 145 L CB -0.263 41.807 42.059 0.019 0.000 0.914 145 L HN 0.150 nan 8.230 nan 0.000 0.439 146 E N 0.349 120.560 120.200 0.018 0.000 2.072 146 E HA -0.135 3.732 4.350 -0.806 0.000 0.191 146 E C 2.194 178.810 176.600 0.027 0.000 0.985 146 E CA 1.244 57.659 56.400 0.024 0.000 0.801 146 E CB -0.050 29.663 29.700 0.022 0.000 0.750 146 E HN 0.472 nan 8.360 nan 0.000 0.452 147 L N -0.878 120.360 121.223 0.025 0.000 2.529 147 L HA 0.192 4.049 4.340 -0.806 0.000 0.223 147 L C 1.299 178.186 176.870 0.028 0.000 1.113 147 L CA 0.390 55.250 54.840 0.034 0.000 0.861 147 L CB 0.075 42.160 42.059 0.045 0.000 1.012 147 L HN 0.189 nan 8.230 nan 0.000 0.461 148 G N 1.016 109.829 108.800 0.021 0.000 2.160 148 G HA2 -0.279 3.197 3.960 -0.806 0.000 0.251 148 G HA3 -0.279 3.197 3.960 -0.806 0.000 0.251 148 G C 0.163 175.074 174.900 0.018 0.000 1.008 148 G CA 0.422 45.533 45.100 0.019 0.000 0.724 148 G HN 0.552 nan 8.290 nan 0.000 0.514 149 S N -2.047 113.662 115.700 0.017 0.000 2.611 149 S HA 0.543 4.530 4.470 -0.806 0.000 0.270 149 S C -0.734 173.872 174.600 0.010 0.000 1.131 149 S CA -0.830 57.379 58.200 0.016 0.000 0.826 149 S CB 1.508 64.721 63.200 0.021 0.000 1.095 149 S HN 0.300 nan 8.310 nan 0.000 0.461 150 E N 0.763 120.968 120.200 0.008 0.000 2.529 150 E HA 0.198 4.064 4.350 -0.806 0.000 0.259 150 E C -0.596 176.005 176.600 0.002 0.000 0.966 150 E CA 0.349 56.750 56.400 0.001 0.000 0.937 150 E CB 0.807 30.509 29.700 0.003 0.000 0.923 150 E HN 0.484 nan 8.360 nan 0.000 0.468 151 V N 6.586 126.485 119.914 -0.024 0.000 2.435 151 V HA 0.188 3.824 4.120 -0.806 0.000 0.290 151 V C -1.980 174.092 176.094 -0.038 0.000 1.030 151 V CA -1.820 60.457 62.300 -0.038 0.000 0.881 151 V CB 1.694 33.431 31.823 -0.144 0.000 0.983 151 V HN 0.554 nan 8.190 nan 0.000 0.445 152 P HA -0.015 nan 4.420 nan 0.000 0.258 152 P C 0.787 178.083 177.300 -0.006 0.000 1.214 152 P CA 0.014 63.129 63.100 0.024 0.000 0.872 152 P CB 0.842 32.591 31.700 0.081 0.000 0.890 153 L N 5.224 126.424 121.223 -0.039 0.000 2.021 153 L HA -0.226 3.631 4.340 -0.806 0.000 0.215 153 L C 2.155 179.020 176.870 -0.008 0.000 1.074 153 L CA 1.858 56.663 54.840 -0.058 0.000 0.760 153 L CB -1.177 40.837 42.059 -0.075 0.000 0.889 153 L HN 0.263 nan 8.230 nan 0.000 0.433 154 L N -1.187 120.035 121.223 -0.003 0.000 2.046 154 L HA -0.193 3.663 4.340 -0.806 0.000 0.208 154 L C 2.519 179.474 176.870 0.141 0.000 1.077 154 L CA 2.109 56.971 54.840 0.036 0.000 0.747 154 L CB -1.209 40.843 42.059 -0.012 0.000 0.896 154 L HN 0.367 nan 8.230 nan 0.000 0.432 155 S N -0.594 115.183 115.700 0.128 0.000 2.383 155 S HA -0.155 3.832 4.470 -0.806 0.000 0.229 155 S C 2.051 176.811 174.600 0.267 0.000 1.030 155 S CA 1.393 59.715 58.200 0.202 0.000 1.002 155 S CB -0.324 63.028 63.200 0.253 0.000 0.829 155 S HN 0.387 nan 8.310 nan 0.000 0.467 156 V N 1.023 121.025 119.914 0.146 0.000 2.427 156 V HA -0.126 3.510 4.120 -0.806 0.000 0.248 156 V C 1.818 177.946 176.094 0.057 0.000 1.051 156 V CA 1.640 63.944 62.300 0.006 0.000 1.048 156 V CB -0.804 30.884 31.823 -0.225 0.000 0.666 156 V HN 0.476 nan 8.190 nan 0.000 0.456 157 F N 1.368 121.296 119.950 -0.037 0.000 2.051 157 F HA -0.176 3.835 4.527 -0.861 0.000 0.296 157 F C 2.699 178.499 175.800 0.001 0.000 1.122 157 F CA 2.267 60.247 58.000 -0.035 0.000 1.201 157 F CB -0.324 38.650 39.000 -0.044 0.000 0.978 157 F HN -0.105 nan 8.300 nan 0.000 0.472 158 R N -0.135 120.477 120.500 0.186 0.000 2.091 158 R HA -0.205 3.652 4.340 -0.806 0.000 0.238 158 R C 2.628 178.918 176.300 -0.018 0.000 1.136 158 R CA 1.707 57.861 56.100 0.091 0.000 0.959 158 R CB -0.742 29.651 30.300 0.154 0.000 0.856 158 R HN 0.442 nan 8.270 nan 0.000 0.437 159 S N 0.269 115.995 115.700 0.042 0.000 2.348 159 S HA -0.163 3.824 4.470 -0.806 0.000 0.221 159 S C 1.920 176.506 174.600 -0.024 0.000 1.033 159 S CA 1.383 59.614 58.200 0.052 0.000 1.010 159 S CB -0.361 62.965 63.200 0.210 0.000 0.891 159 S HN 0.360 nan 8.310 nan 0.000 0.442 160 L N 1.646 122.822 121.223 -0.079 0.000 2.017 160 L HA 0.016 3.873 4.340 -0.806 0.000 0.208 160 L C 2.158 178.908 176.870 -0.201 0.000 1.073 160 L CA 1.676 56.435 54.840 -0.133 0.000 0.745 160 L CB -0.774 41.184 42.059 -0.169 0.000 0.894 160 L HN 0.329 nan 8.230 nan 0.000 0.432 161 I N -0.323 120.037 120.570 -0.350 0.000 2.208 161 I HA -0.293 3.394 4.170 -0.806 0.000 0.245 161 I C 2.379 178.401 176.117 -0.158 0.000 1.097 161 I CA 1.808 62.908 61.300 -0.333 0.000 1.363 161 I CB -1.811 35.893 38.000 -0.493 0.000 1.051 161 I HN 0.312 nan 8.210 nan 0.000 0.413 162 T N 1.394 115.879 114.554 -0.115 0.000 2.803 162 T HA -0.133 3.733 4.350 -0.806 0.000 0.269 162 T C 1.694 176.377 174.700 -0.029 0.000 1.052 162 T CA 1.265 63.336 62.100 -0.048 0.000 1.136 162 T CB -0.184 68.668 68.868 -0.027 0.000 0.864 162 T HN 0.311 nan 8.240 nan 0.000 0.467 163 N N 1.053 119.731 118.700 -0.036 0.000 2.250 163 N HA 0.122 4.378 4.740 -0.806 0.000 0.181 163 N C 1.874 177.378 175.510 -0.010 0.000 1.017 163 N CA 0.632 53.672 53.050 -0.015 0.000 0.866 163 N CB -0.339 38.140 38.487 -0.013 0.000 0.985 163 N HN 0.347 nan 8.380 nan 0.000 0.429 164 L N 0.650 121.850 121.223 -0.039 0.000 2.141 164 L HA -0.143 3.714 4.340 -0.806 0.000 0.209 164 L C 1.982 178.864 176.870 0.020 0.000 1.094 164 L CA 1.071 55.890 54.840 -0.036 0.000 0.763 164 L CB -0.363 41.638 42.059 -0.097 0.000 0.908 164 L HN 0.081 nan 8.230 nan 0.000 0.437 165 D N 0.123 120.535 120.400 0.020 0.000 2.097 165 D HA -0.200 3.957 4.640 -0.806 0.000 0.197 165 D C 2.351 178.723 176.300 0.119 0.000 0.984 165 D CA 1.055 55.104 54.000 0.082 0.000 0.826 165 D CB 0.136 40.963 40.800 0.045 0.000 0.973 165 D HN 0.021 nan 8.370 nan 0.000 0.460 166 R N -0.139 120.402 120.500 0.069 0.000 2.070 166 R HA -0.084 3.772 4.340 -0.806 0.000 0.232 166 R C 2.498 178.849 176.300 0.086 0.000 1.138 166 R CA 1.177 57.314 56.100 0.061 0.000 0.936 166 R CB -0.471 29.849 30.300 0.035 0.000 0.839 166 R HN 0.255 nan 8.270 nan 0.000 0.429 167 L N -0.139 121.137 121.223 0.088 0.000 2.129 167 L HA -0.248 3.608 4.340 -0.806 0.000 0.212 167 L C 2.431 179.418 176.870 0.196 0.000 1.087 167 L CA 1.262 56.168 54.840 0.109 0.000 0.757 167 L CB -0.552 41.550 42.059 0.071 0.000 0.896 167 L HN 0.326 nan 8.230 nan 0.000 0.434 168 Y N 0.448 120.780 120.300 0.053 0.000 2.184 168 Y HA -0.168 3.903 4.550 -0.799 0.000 0.290 168 Y C 2.292 178.291 175.900 0.164 0.000 1.129 168 Y CA 1.205 59.366 58.100 0.103 0.000 1.144 168 Y CB -0.276 38.211 38.460 0.045 0.000 0.995 168 Y HN -0.014 nan 8.280 nan 0.000 0.513 169 L N 0.074 121.323 121.223 0.042 0.000 2.042 169 L HA -0.287 3.570 4.340 -0.806 0.000 0.210 169 L C 1.956 178.799 176.870 -0.045 0.000 1.076 169 L CA 1.598 56.400 54.840 -0.063 0.000 0.749 169 L CB -0.680 41.378 42.059 -0.002 0.000 0.893 169 L HN 0.213 nan 8.230 nan 0.000 0.432 170 N N -0.316 118.401 118.700 0.028 0.000 2.396 170 N HA -0.175 4.081 4.740 -0.806 0.000 0.180 170 N C 1.601 177.138 175.510 0.045 0.000 1.028 170 N CA 0.942 54.008 53.050 0.028 0.000 0.893 170 N CB -0.295 38.223 38.487 0.052 0.000 0.967 170 N HN 0.256 nan 8.380 nan 0.000 0.440 171 F N 1.243 121.156 119.950 -0.062 0.000 2.259 171 F HA 0.092 4.139 4.527 -0.800 0.000 0.298 171 F C 1.711 177.447 175.800 -0.107 0.000 1.088 171 F CA 0.769 58.741 58.000 -0.048 0.000 1.358 171 F CB -0.101 38.912 39.000 0.021 0.000 1.040 171 F HN -0.091 nan 8.300 nan 0.000 0.505 172 L N -0.267 120.791 121.223 -0.275 0.000 2.395 172 L HA -0.064 3.792 4.340 -0.806 0.000 0.218 172 L C 2.130 178.848 176.870 -0.254 0.000 1.130 172 L CA 0.852 55.480 54.840 -0.354 0.000 0.826 172 L CB -0.424 41.443 42.059 -0.320 0.000 0.941 172 L HN 0.041 nan 8.230 nan 0.000 0.451 173 K N -0.296 119.994 120.400 -0.183 0.000 2.128 173 K HA 0.031 3.867 4.320 -0.806 0.000 0.202 173 K C 0.371 176.890 176.600 -0.135 0.000 1.050 173 K CA 0.518 56.728 56.287 -0.128 0.000 0.966 173 K CB 0.294 32.747 32.500 -0.078 0.000 0.759 173 K HN 0.032 nan 8.250 nan 0.000 0.454 174 N N -0.350 118.265 118.700 -0.143 0.000 2.793 174 N HA 0.101 4.358 4.740 -0.806 0.000 0.251 174 N C -2.646 172.790 175.510 -0.123 0.000 1.308 174 N CA -1.376 51.600 53.050 -0.124 0.000 0.781 174 N CB 1.448 39.895 38.487 -0.067 0.000 1.439 174 N HN -0.209 nan 8.380 nan 0.000 0.562 175 P HA -0.078 nan 4.420 nan 0.000 0.242 175 P C 0.562 177.888 177.300 0.044 0.000 1.198 175 P CA 0.624 63.622 63.100 -0.170 0.000 0.756 175 P CB 0.172 31.622 31.700 -0.417 0.000 0.911 176 M N -1.347 118.251 119.600 -0.005 0.000 2.465 176 M HA 0.056 4.052 4.480 -0.806 0.000 0.249 176 M C 1.315 177.628 176.300 0.021 0.000 1.130 176 M CA 0.562 55.865 55.300 0.005 0.000 1.067 176 M CB -0.943 31.638 32.600 -0.031 0.000 1.394 176 M HN -0.083 nan 8.290 nan 0.000 0.483 177 D N 0.989 121.411 120.400 0.036 0.000 2.117 177 D HA -0.132 4.024 4.640 -0.806 0.000 0.197 177 D C 1.952 178.280 176.300 0.046 0.000 0.987 177 D CA 1.103 55.124 54.000 0.035 0.000 0.829 177 D CB 0.051 40.876 40.800 0.041 0.000 0.961 177 D HN 0.264 nan 8.370 nan 0.000 0.460 178 I N 1.357 121.986 120.570 0.098 0.000 2.163 178 I HA -0.260 3.426 4.170 -0.806 0.000 0.243 178 I C 2.340 178.452 176.117 -0.009 0.000 1.085 178 I CA 1.075 62.425 61.300 0.083 0.000 1.347 178 I CB -0.333 37.772 38.000 0.175 0.000 1.044 178 I HN -0.050 nan 8.210 nan 0.000 0.408 179 L N 0.546 121.758 121.223 -0.019 0.000 2.021 179 L HA -0.335 3.522 4.340 -0.806 0.000 0.215 179 L C 2.348 179.149 176.870 -0.114 0.000 1.074 179 L CA 1.862 56.632 54.840 -0.116 0.000 0.760 179 L CB -1.067 40.957 42.059 -0.057 0.000 0.889 179 L HN 0.394 nan 8.230 nan 0.000 0.433 180 N N -0.137 118.528 118.700 -0.058 0.000 2.106 180 N HA -0.137 4.119 4.740 -0.806 0.000 0.188 180 N C 1.989 177.469 175.510 -0.050 0.000 1.029 180 N CA 1.176 54.197 53.050 -0.048 0.000 0.848 180 N CB -0.305 38.165 38.487 -0.027 0.000 1.007 180 N HN 0.317 nan 8.380 nan 0.000 0.423 181 L N 0.946 122.146 121.223 -0.039 0.000 2.042 181 L HA -0.167 3.690 4.340 -0.806 0.000 0.210 181 L C 2.273 179.110 176.870 -0.055 0.000 1.076 181 L CA 1.012 55.833 54.840 -0.031 0.000 0.749 181 L CB -0.420 41.633 42.059 -0.010 0.000 0.893 181 L HN -0.014 nan 8.230 nan 0.000 0.432 182 V N -0.452 119.395 119.914 -0.111 0.000 2.244 182 V HA -0.268 3.369 4.120 -0.806 0.000 0.244 182 V C 2.543 178.565 176.094 -0.119 0.000 1.042 182 V CA 1.665 63.865 62.300 -0.166 0.000 1.006 182 V CB -0.704 30.852 31.823 -0.446 0.000 0.641 182 V HN 0.417 nan 8.190 nan 0.000 0.446 183 R N 0.291 120.716 120.500 -0.124 0.000 2.117 183 R HA -0.198 3.659 4.340 -0.806 0.000 0.243 183 R C 1.746 178.021 176.300 -0.041 0.000 1.143 183 R CA 1.791 57.848 56.100 -0.072 0.000 0.968 183 R CB -0.533 29.730 30.300 -0.063 0.000 0.863 183 R HN 0.526 nan 8.270 nan 0.000 0.444 184 D N -0.371 120.005 120.400 -0.039 0.000 2.349 184 D HA -0.003 4.154 4.640 -0.806 0.000 0.224 184 D C 0.553 176.842 176.300 -0.017 0.000 1.029 184 D CA 0.623 54.609 54.000 -0.024 0.000 0.879 184 D CB 0.093 40.881 40.800 -0.020 0.000 0.906 184 D HN 0.167 nan 8.370 nan 0.000 0.528 185 N N -0.077 118.611 118.700 -0.020 0.000 2.167 185 N HA 0.094 4.350 4.740 -0.806 0.000 0.234 185 N C -0.183 175.328 175.510 0.003 0.000 1.312 185 N CA 0.012 53.056 53.050 -0.009 0.000 0.861 185 N CB 1.163 39.645 38.487 -0.008 0.000 1.217 185 N HN 0.254 nan 8.380 nan 0.000 0.504 186 M N -0.684 118.922 119.600 0.010 0.000 2.578 186 M HA 0.579 4.575 4.480 -0.806 0.000 0.321 186 M C -0.290 176.036 176.300 0.043 0.000 1.182 186 M CA -0.664 54.664 55.300 0.046 0.000 0.965 186 M CB 1.503 34.151 32.600 0.080 0.000 1.694 186 M HN -0.243 nan 8.290 nan 0.000 0.461 187 I N 3.158 123.766 120.570 0.063 0.000 2.668 187 I HA 0.121 3.808 4.170 -0.806 0.000 0.285 187 I C -0.645 175.497 176.117 0.042 0.000 1.168 187 I CA 0.427 61.754 61.300 0.046 0.000 1.424 187 I CB -0.051 37.988 38.000 0.065 0.000 1.377 187 I HN 0.590 nan 8.210 nan 0.000 0.560 188 L N 4.870 126.103 121.223 0.017 0.000 2.393 188 L HA 0.621 4.478 4.340 -0.806 0.000 0.260 188 L C 0.642 177.505 176.870 -0.011 0.000 1.002 188 L CA -0.518 54.323 54.840 0.002 0.000 0.818 188 L CB 2.026 44.087 42.059 0.003 0.000 1.369 188 L HN 0.820 nan 8.230 nan 0.000 0.412 189 G N 1.326 110.113 108.800 -0.022 0.000 2.163 189 G HA2 -0.178 3.298 3.960 -0.806 0.000 0.213 189 G HA3 -0.178 3.298 3.960 -0.806 0.000 0.213 189 G C -0.235 174.639 174.900 -0.044 0.000 0.991 189 G CA -0.073 45.012 45.100 -0.025 0.000 0.653 189 G HN 0.672 nan 8.290 nan 0.000 0.518 190 V N -1.650 118.220 119.914 -0.074 0.000 2.481 190 V HA 0.808 4.445 4.120 -0.806 0.000 0.286 190 V C 0.607 176.656 176.094 -0.075 0.000 1.042 190 V CA -1.097 61.124 62.300 -0.131 0.000 0.928 190 V CB 1.593 33.236 31.823 -0.300 0.000 0.986 190 V HN 0.490 nan 8.190 nan 0.000 0.462 191 R N 3.336 123.804 120.500 -0.054 0.000 2.298 191 R HA 0.615 4.471 4.340 -0.806 0.000 0.310 191 R C -0.344 175.982 176.300 0.043 0.000 1.068 191 R CA -0.160 55.941 56.100 0.002 0.000 0.957 191 R CB 1.135 31.439 30.300 0.005 0.000 1.003 191 R HN 1.020 nan 8.270 nan 0.000 0.454 192 V N 1.227 121.193 119.914 0.086 0.000 3.103 192 V HA 0.661 4.298 4.120 -0.806 0.000 0.318 192 V C -1.098 175.052 176.094 0.094 0.000 1.114 192 V CA -1.005 61.380 62.300 0.142 0.000 1.020 192 V CB 1.938 33.876 31.823 0.192 0.000 1.085 192 V HN 0.868 nan 8.190 nan 0.000 0.446 193 K N 1.573 122.012 120.400 0.065 0.000 2.397 193 K HA 0.720 4.557 4.320 -0.806 0.000 0.253 193 K C -1.879 174.651 176.600 -0.116 0.000 0.932 193 K CA -0.699 55.577 56.287 -0.018 0.000 0.795 193 K CB 2.284 34.785 32.500 0.002 0.000 1.159 193 K HN 0.502 nan 8.250 nan 0.000 0.424 194 I N 3.842 124.215 120.570 -0.328 0.000 2.359 194 I HA 0.309 3.996 4.170 -0.806 0.000 0.294 194 I C -0.049 175.867 176.117 -0.336 0.000 0.987 194 I CA -1.059 59.970 61.300 -0.451 0.000 1.225 194 I CB 1.369 38.748 38.000 -1.036 0.000 1.366 194 I HN 0.623 nan 8.210 nan 0.000 0.466 195 L N 4.801 125.909 121.223 -0.193 0.000 2.440 195 L HA 0.891 4.747 4.340 -0.806 0.000 0.262 195 L C 0.817 177.628 176.870 -0.098 0.000 1.072 195 L CA -0.652 54.118 54.840 -0.117 0.000 0.798 195 L CB 0.476 42.494 42.059 -0.068 0.000 1.307 195 L HN 0.769 nan 8.230 nan 0.000 0.475 201 E N 0.290 120.700 120.200 0.351 0.000 2.336 201 E HA 0.788 4.655 4.350 -0.806 0.000 0.267 201 E C -0.430 176.323 176.600 0.256 0.000 0.906 201 E CA -1.087 55.451 56.400 0.229 0.000 0.781 201 E CB 2.694 32.461 29.700 0.111 0.000 1.261 201 E HN 1.119 nan 8.360 nan 0.000 0.436 202 G N 0.729 109.638 108.800 0.181 0.000 2.435 202 G HA2 0.334 3.811 3.960 -0.806 0.000 0.296 202 G HA3 0.334 3.811 3.960 -0.806 0.000 0.296 202 G C -1.657 173.290 174.900 0.077 0.000 1.240 202 G CA -0.662 44.510 45.100 0.119 0.000 0.872 202 G HN 0.273 nan 8.290 nan 0.000 0.480 203 I N 1.295 121.893 120.570 0.046 0.000 2.441 203 I HA 0.592 4.278 4.170 -0.806 0.000 0.295 203 I C 0.700 176.824 176.117 0.013 0.000 0.994 203 I CA -0.982 60.331 61.300 0.021 0.000 1.144 203 I CB 1.352 39.354 38.000 0.003 0.000 1.314 203 I HN 0.694 nan 8.210 nan 0.000 0.445 204 A N 5.259 128.082 122.820 0.003 0.000 2.666 204 A HA 0.318 4.154 4.320 -0.806 0.000 0.312 204 A C 0.947 178.518 177.584 -0.022 0.000 1.471 204 A CA -0.363 51.666 52.037 -0.012 0.000 1.134 204 A CB -0.528 18.479 19.000 0.012 0.000 1.129 204 A HN 0.821 nan 8.150 nan 0.000 0.539 205 E N 0.982 121.165 120.200 -0.029 0.000 2.452 205 E HA 0.308 4.175 4.350 -0.806 0.000 0.197 205 E C 0.159 176.741 176.600 -0.029 0.000 1.022 205 E CA 0.445 56.831 56.400 -0.024 0.000 0.890 205 E CB 0.334 30.021 29.700 -0.021 0.000 0.918 205 E HN 0.545 nan 8.360 nan 0.000 0.496 206 D N -0.651 119.721 120.400 -0.047 0.000 2.871 206 D HA 0.289 4.445 4.640 -0.806 0.000 0.330 206 D C -1.758 174.502 176.300 -0.067 0.000 1.364 206 D CA -0.524 53.450 54.000 -0.043 0.000 0.759 206 D CB 0.898 41.681 40.800 -0.029 0.000 1.325 206 D HN 0.166 nan 8.370 nan 0.000 0.452 207 I N -1.501 119.051 120.570 -0.031 0.000 2.934 207 I HA 0.769 4.455 4.170 -0.806 0.000 0.306 207 I C -0.861 175.281 176.117 0.043 0.000 1.110 207 I CA -0.900 60.407 61.300 0.011 0.000 1.019 207 I CB 2.039 40.080 38.000 0.068 0.000 1.227 207 I HN 0.370 nan 8.210 nan 0.000 0.434 208 D N 1.075 121.540 120.400 0.108 0.000 2.539 208 D HA 0.257 4.414 4.640 -0.806 0.000 0.280 208 D C 0.039 176.397 176.300 0.097 0.000 1.208 208 D CA -0.312 53.753 54.000 0.108 0.000 1.088 208 D CB 0.405 41.307 40.800 0.170 0.000 1.149 208 D HN 0.574 nan 8.370 nan 0.000 0.596 209 D N -1.926 118.485 120.400 0.018 0.000 2.363 209 D HA 0.059 4.215 4.640 -0.806 0.000 0.226 209 D C 0.300 176.413 176.300 -0.313 0.000 1.020 209 D CA 0.537 54.446 54.000 -0.152 0.000 0.892 209 D CB -0.185 40.462 40.800 -0.256 0.000 0.900 209 D HN 0.260 nan 8.370 nan 0.000 0.531 210 F N -0.859 119.187 119.950 0.161 0.000 2.678 210 F HA 0.297 4.340 4.527 -0.807 0.000 0.305 210 F C 1.838 177.821 175.800 0.304 0.000 1.090 210 F CA -0.010 58.109 58.000 0.199 0.000 1.272 210 F CB 0.613 39.709 39.000 0.160 0.000 1.060 210 F HN -0.031 nan 8.300 nan 0.000 0.576 211 G N 1.182 110.271 108.800 0.481 0.000 2.136 211 G HA2 -0.293 3.184 3.960 -0.806 0.000 0.242 211 G HA3 -0.293 3.184 3.960 -0.806 0.000 0.242 211 G C 0.289 175.651 174.900 0.770 0.000 0.989 211 G CA -0.544 44.972 45.100 0.694 0.000 0.682 211 G HN 0.312 nan 8.290 nan 0.000 0.522 212 R N -0.463 120.344 120.500 0.511 0.000 2.308 212 R HA 0.498 4.354 4.340 -0.806 0.000 0.305 212 R C 0.489 176.819 176.300 0.049 0.000 1.053 212 R CA -0.868 55.467 56.100 0.391 0.000 0.957 212 R CB 1.065 31.530 30.300 0.276 0.000 1.022 212 R HN 0.192 nan 8.270 nan 0.000 0.461 213 L N 4.253 125.194 121.223 -0.469 0.000 2.490 213 L HA 0.100 3.957 4.340 -0.806 0.000 0.274 213 L C -0.358 176.323 176.870 -0.315 0.000 1.201 213 L CA 0.795 55.159 54.840 -0.793 0.000 0.869 213 L CB 0.371 41.520 42.059 -1.517 0.000 1.123 213 L HN 0.527 nan 8.230 nan 0.000 0.484 214 I N 6.318 126.765 120.570 -0.205 0.000 2.354 214 I HA 0.277 3.963 4.170 -0.806 0.000 0.286 214 I C -0.567 175.507 176.117 -0.073 0.000 1.007 214 I CA -0.503 60.740 61.300 -0.094 0.000 1.167 214 I CB 0.926 38.894 38.000 -0.054 0.000 1.320 214 I HN 0.358 nan 8.210 nan 0.000 0.458 215 I N 6.257 126.805 120.570 -0.037 0.000 2.392 215 I HA 0.366 4.053 4.170 -0.806 0.000 0.295 215 I C 0.274 176.379 176.117 -0.020 0.000 0.985 215 I CA -0.557 60.748 61.300 0.009 0.000 1.221 215 I CB 1.445 39.527 38.000 0.136 0.000 1.366 215 I HN 0.579 nan 8.210 nan 0.000 0.467 216 R N 5.265 125.760 120.500 -0.008 0.000 2.215 216 R HA 0.460 4.317 4.340 -0.806 0.000 0.336 216 R C -0.791 175.502 176.300 -0.013 0.000 0.996 216 R CA -0.750 55.336 56.100 -0.024 0.000 0.847 216 R CB 0.749 31.038 30.300 -0.017 0.000 1.127 216 R HN 0.340 nan 8.270 nan 0.000 0.465 217 L N 3.061 124.256 121.223 -0.046 0.000 2.474 217 L HA 0.043 3.900 4.340 -0.806 0.000 0.259 217 L C 1.207 178.070 176.870 -0.012 0.000 1.232 217 L CA 0.635 55.456 54.840 -0.032 0.000 0.821 217 L CB 0.680 42.682 42.059 -0.095 0.000 1.108 217 L HN 0.650 nan 8.230 nan 0.000 0.495 218 D N -0.970 119.432 120.400 0.003 0.000 2.178 218 D HA -0.135 4.022 4.640 -0.806 0.000 0.202 218 D C 2.069 178.365 176.300 -0.006 0.000 0.974 218 D CA 1.465 55.467 54.000 0.004 0.000 0.841 218 D CB 0.065 40.873 40.800 0.014 0.000 0.953 218 D HN 0.681 nan 8.370 nan 0.000 0.478 219 S N -1.102 114.590 115.700 -0.014 0.000 2.382 219 S HA 0.003 3.990 4.470 -0.806 0.000 0.228 219 S C 1.918 176.505 174.600 -0.021 0.000 1.027 219 S CA 1.484 59.673 58.200 -0.017 0.000 0.991 219 S CB -0.048 63.137 63.200 -0.024 0.000 0.823 219 S HN 0.360 nan 8.310 nan 0.000 0.469 220 G N 0.260 109.043 108.800 -0.028 0.000 2.367 220 G HA2 -0.147 3.330 3.960 -0.806 0.000 0.181 220 G HA3 -0.147 3.330 3.960 -0.806 0.000 0.181 220 G C -0.133 174.742 174.900 -0.041 0.000 1.000 220 G CA 0.052 45.135 45.100 -0.029 0.000 0.693 220 G HN 0.594 nan 8.290 nan 0.000 0.480 221 E N 0.543 120.710 120.200 -0.055 0.000 2.422 221 E HA 0.430 4.297 4.350 -0.806 0.000 0.260 221 E C -0.228 176.317 176.600 -0.092 0.000 1.108 221 E CA 0.040 56.396 56.400 -0.073 0.000 0.943 221 E CB 1.021 30.667 29.700 -0.091 0.000 0.961 221 E HN 0.111 nan 8.360 nan 0.000 0.443 222 V N 3.199 123.058 119.914 -0.092 0.000 2.581 222 V HA 0.402 4.039 4.120 -0.806 0.000 0.303 222 V C -0.282 175.732 176.094 -0.134 0.000 1.041 222 V CA -0.549 61.694 62.300 -0.095 0.000 0.907 222 V CB 1.807 33.596 31.823 -0.056 0.000 0.994 222 V HN 0.587 nan 8.190 nan 0.000 0.442 223 K N 3.153 123.463 120.400 -0.150 0.000 2.468 223 K HA 0.558 4.395 4.320 -0.806 0.000 0.252 223 K C -1.257 175.313 176.600 -0.049 0.000 0.932 223 K CA -0.884 55.303 56.287 -0.166 0.000 0.794 223 K CB 2.863 35.096 32.500 -0.445 0.000 1.241 223 K HN 0.544 nan 8.250 nan 0.000 0.428 224 K N 1.768 122.165 120.400 -0.005 0.000 2.206 224 K HA 0.429 4.266 4.320 -0.806 0.000 0.264 224 K C -0.654 175.986 176.600 0.067 0.000 0.967 224 K CA -0.785 55.516 56.287 0.022 0.000 0.844 224 K CB 2.030 34.554 32.500 0.040 0.000 1.099 224 K HN 0.171 nan 8.250 nan 0.000 0.441 225 V N 4.365 124.297 119.914 0.031 0.000 2.483 225 V HA 0.324 3.960 4.120 -0.806 0.000 0.295 225 V C -0.382 175.844 176.094 0.220 0.000 1.035 225 V CA -0.899 61.453 62.300 0.086 0.000 0.896 225 V CB 1.366 33.170 31.823 -0.032 0.000 0.986 225 V HN 0.551 nan 8.190 nan 0.000 0.447 226 I N 4.709 125.451 120.570 0.288 0.000 2.336 226 I HA 0.290 3.977 4.170 -0.806 0.000 0.292 226 I C -0.244 176.155 176.117 0.470 0.000 0.991 226 I CA -0.542 60.974 61.300 0.361 0.000 1.227 226 I CB 0.880 38.996 38.000 0.194 0.000 1.366 226 I HN 0.540 nan 8.210 nan 0.000 0.466 227 Y N 6.021 126.573 120.300 0.419 0.000 2.810 227 Y HA 0.319 4.385 4.550 -0.807 0.000 0.332 227 Y C 1.355 177.299 175.900 0.073 0.000 1.243 227 Y CA 1.319 59.519 58.100 0.167 0.000 1.537 227 Y CB 0.206 38.530 38.460 -0.226 0.000 1.265 227 Y HN 0.843 nan 8.280 nan 0.000 0.572 228 G N 4.134 112.652 108.800 -0.469 0.000 2.399 228 G HA2 -0.352 3.124 3.960 -0.806 0.000 0.216 228 G HA3 -0.352 3.124 3.960 -0.806 0.000 0.216 228 G C 1.023 175.832 174.900 -0.151 0.000 1.096 228 G CA 0.387 45.244 45.100 -0.405 0.000 0.650 228 G HN 0.567 nan 8.290 nan 0.000 0.512 229 D N 0.530 120.909 120.400 -0.035 0.000 2.218 229 D HA 0.236 4.392 4.640 -0.806 0.000 0.204 229 D C 1.420 177.725 176.300 0.009 0.000 0.976 229 D CA 1.880 55.883 54.000 0.006 0.000 0.853 229 D CB 0.244 41.076 40.800 0.053 0.000 0.939 229 D HN 1.326 nan 8.370 nan 0.000 0.481 230 V N -4.332 115.596 119.914 0.024 0.000 3.159 230 V HA 0.633 4.269 4.120 -0.806 0.000 0.308 230 V C -0.556 175.544 176.094 0.010 0.000 1.190 230 V CA -1.076 61.230 62.300 0.009 0.000 1.037 230 V CB 2.279 34.109 31.823 0.011 0.000 1.060 230 V HN -0.236 nan 8.190 nan 0.000 0.437 231 S N 2.343 118.033 115.700 -0.016 0.000 2.508 231 S HA 0.799 4.785 4.470 -0.806 0.000 0.284 231 S C -0.522 174.078 174.600 -0.001 0.000 1.192 231 S CA -0.448 57.747 58.200 -0.007 0.000 1.070 231 S CB 1.109 64.293 63.200 -0.026 0.000 1.004 231 S HN 0.928 nan 8.310 nan 0.000 0.493 232 L N 3.095 124.344 121.223 0.044 0.000 2.354 232 L HA 0.788 4.645 4.340 -0.806 0.000 0.264 232 L C -0.663 176.227 176.870 0.034 0.000 1.008 232 L CA -0.723 54.149 54.840 0.055 0.000 0.819 232 L CB 1.789 43.938 42.059 0.151 0.000 1.339 232 L HN 0.708 nan 8.230 nan 0.000 0.420 233 R N 2.341 122.875 120.500 0.056 0.000 2.643 233 R HA 0.472 4.329 4.340 -0.806 0.000 0.269 233 R C -1.752 174.687 176.300 0.231 0.000 1.037 233 R CA -0.672 55.456 56.100 0.046 0.000 0.894 233 R CB 1.359 31.676 30.300 0.028 0.000 1.238 233 R HN 0.414 nan 8.270 nan 0.000 0.459 234 F N 2.630 122.617 119.950 0.061 0.000 2.389 234 F HA 0.364 4.407 4.527 -0.806 0.000 0.337 234 F C 0.379 176.196 175.800 0.029 0.000 1.112 234 F CA -0.538 57.495 58.000 0.054 0.000 1.192 234 F CB 0.602 39.643 39.000 0.068 0.000 1.185 234 F HN 0.294 nan 8.300 nan 0.000 0.552 235 L N 0.000 121.339 121.223 0.193 0.000 2.949 235 L HA 0.000 3.857 4.340 -0.806 0.000 0.249 235 L CA 0.000 54.897 54.840 0.095 0.000 0.813 235 L CB 0.000 42.096 42.059 0.063 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502