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 2ejf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGALN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK AIAGVLVEGK 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 L N 2.088 123.316 121.223 0.008 0.000 2.313 2 L HA 0.303 4.281 4.340 -0.604 0.000 0.214 2 L C 1.484 178.385 176.870 0.052 0.000 1.119 2 L CA 1.314 56.174 54.840 0.034 0.000 0.809 2 L CB -0.517 41.586 42.059 0.073 0.000 0.933 2 L HN 0.824 nan 8.230 nan 0.000 0.449 3 G N 1.147 109.970 108.800 0.039 0.000 2.249 3 G HA2 -0.289 3.309 3.960 -0.604 0.000 0.273 3 G HA3 -0.289 3.309 3.960 -0.604 0.000 0.273 3 G C 0.192 175.117 174.900 0.042 0.000 1.036 3 G CA -0.059 45.062 45.100 0.035 0.000 0.824 3 G HN 0.239 nan 8.290 nan 0.000 0.504 4 L N -0.511 120.746 121.223 0.056 0.000 2.426 4 L HA 0.364 4.341 4.340 -0.604 0.000 0.271 4 L C 0.933 177.821 176.870 0.030 0.000 1.169 4 L CA -0.135 54.734 54.840 0.048 0.000 0.836 4 L CB 0.735 42.832 42.059 0.064 0.000 1.112 4 L HN -0.078 nan 8.230 nan 0.000 0.465 5 K N 1.944 122.355 120.400 0.019 0.000 3.045 5 K HA 0.204 4.162 4.320 -0.604 0.000 0.211 5 K C -0.119 176.490 176.600 0.014 0.000 1.141 5 K CA -0.159 56.138 56.287 0.017 0.000 1.036 5 K CB 0.636 33.144 32.500 0.013 0.000 0.851 5 K HN 0.696 nan 8.250 nan 0.000 0.462 6 T N -2.926 111.636 114.554 0.015 0.000 2.902 6 T HA 0.313 4.300 4.350 -0.604 0.000 0.280 6 T C 1.336 176.053 174.700 0.028 0.000 0.992 6 T CA -0.501 61.608 62.100 0.016 0.000 1.015 6 T CB 1.677 70.547 68.868 0.004 0.000 1.044 6 T HN -0.069 nan 8.240 nan 0.000 0.520 7 S N 0.135 115.859 115.700 0.039 0.000 2.404 7 S HA 0.202 4.310 4.470 -0.604 0.000 0.223 7 S C 1.511 176.147 174.600 0.059 0.000 1.040 7 S CA 0.268 58.497 58.200 0.047 0.000 0.957 7 S CB -0.316 62.915 63.200 0.052 0.000 0.826 7 S HN 0.700 nan 8.310 nan 0.000 0.491 8 I N -0.132 120.484 120.570 0.077 0.000 3.623 8 I HA 0.270 4.078 4.170 -0.604 0.000 0.253 8 I C -0.219 175.919 176.117 0.035 0.000 1.144 8 I CA 0.009 61.359 61.300 0.082 0.000 1.461 8 I CB 0.198 38.300 38.000 0.170 0.000 1.575 8 I HN 0.029 nan 8.210 nan 0.000 0.445 9 I N 2.662 123.240 120.570 0.013 0.000 2.517 9 I HA 0.152 3.960 4.170 -0.604 0.000 0.285 9 I C 1.060 177.160 176.117 -0.027 0.000 1.106 9 I CA 0.763 62.035 61.300 -0.047 0.000 1.402 9 I CB 0.334 38.275 38.000 -0.098 0.000 1.399 9 I HN 0.592 nan 8.210 nan 0.000 0.535 10 G N 5.262 114.059 108.800 -0.005 0.000 2.159 10 G HA2 -0.212 3.386 3.960 -0.604 0.000 0.227 10 G HA3 -0.212 3.386 3.960 -0.604 0.000 0.227 10 G C 1.224 176.155 174.900 0.051 0.000 0.986 10 G CA -0.466 44.652 45.100 0.030 0.000 0.651 10 G HN 0.550 nan 8.290 nan 0.000 0.523 11 R N -0.085 120.439 120.500 0.039 0.000 2.152 11 R HA 0.073 4.051 4.340 -0.604 0.000 0.232 11 R C 1.192 177.521 176.300 0.049 0.000 1.117 11 R CA 1.090 57.215 56.100 0.042 0.000 0.981 11 R CB -0.101 30.220 30.300 0.036 0.000 0.870 11 R HN 0.557 nan 8.270 nan 0.000 0.451 12 R N -0.649 119.885 120.500 0.057 0.000 2.651 12 R HA 0.472 4.449 4.340 -0.604 0.000 0.278 12 R C -1.368 174.987 176.300 0.092 0.000 1.010 12 R CA -0.631 55.508 56.100 0.064 0.000 0.896 12 R CB 2.933 33.265 30.300 0.053 0.000 1.211 12 R HN -0.216 nan 8.270 nan 0.000 0.456 13 V N 4.247 124.220 119.914 0.098 0.000 2.569 13 V HA 0.457 4.215 4.120 -0.604 0.000 0.301 13 V C -0.462 175.683 176.094 0.086 0.000 1.044 13 V CA -0.652 61.725 62.300 0.128 0.000 0.874 13 V CB 2.070 33.993 31.823 0.167 0.000 1.002 13 V HN 0.611 nan 8.190 nan 0.000 0.424 14 I N 5.348 125.979 120.570 0.103 0.000 2.330 14 I HA 0.398 4.206 4.170 -0.604 0.000 0.289 14 I C -0.824 175.319 176.117 0.043 0.000 1.001 14 I CA -0.639 60.678 61.300 0.029 0.000 1.193 14 I CB 1.095 39.125 38.000 0.050 0.000 1.345 14 I HN 0.676 nan 8.210 nan 0.000 0.461 15 Y N 7.779 127.971 120.300 -0.180 0.000 2.361 15 Y HA 0.635 4.802 4.550 -0.638 0.000 0.332 15 Y C -1.564 174.173 175.900 -0.272 0.000 1.101 15 Y CA -0.798 57.225 58.100 -0.128 0.000 1.137 15 Y CB 1.041 39.415 38.460 -0.144 0.000 1.207 15 Y HN 0.310 nan 8.280 nan 0.000 0.463 16 F N 4.028 123.360 119.950 -1.031 0.000 2.556 16 F HA 0.344 4.501 4.527 -0.617 0.000 0.314 16 F C 0.946 176.080 175.800 -1.109 0.000 1.106 16 F CA -0.721 56.733 58.000 -0.910 0.000 0.911 16 F CB 2.349 41.045 39.000 -0.507 0.000 1.190 16 F HN 0.593 nan 8.300 nan 0.000 0.448 17 Q N 1.111 120.561 119.800 -0.584 0.000 2.084 17 Q HA -0.117 3.861 4.340 -0.604 0.000 0.202 17 Q C -0.023 175.919 176.000 -0.097 0.000 0.978 17 Q CA 1.607 57.266 55.803 -0.240 0.000 0.844 17 Q CB 0.225 28.932 28.738 -0.051 0.000 0.898 17 Q HN 0.779 nan 8.270 nan 0.000 0.426 18 E N -1.154 119.004 120.200 -0.071 0.000 2.412 18 E HA 0.665 4.652 4.350 -0.604 0.000 0.279 18 E C -1.308 175.223 176.600 -0.114 0.000 0.984 18 E CA -0.697 55.668 56.400 -0.059 0.000 0.788 18 E CB 1.800 31.479 29.700 -0.036 0.000 1.277 18 E HN 0.079 nan 8.360 nan 0.000 0.455 19 I N 0.405 120.871 120.570 -0.173 0.000 3.033 19 I HA 0.174 3.981 4.170 -0.604 0.000 0.306 19 I C 0.618 176.611 176.117 -0.206 0.000 1.473 19 I CA -0.265 60.874 61.300 -0.268 0.000 0.951 19 I CB 2.272 39.918 38.000 -0.590 0.000 1.338 19 I HN 0.924 nan 8.210 nan 0.000 0.518 20 T N 0.356 114.799 114.554 -0.185 0.000 2.701 20 T HA 0.031 4.019 4.350 -0.604 0.000 0.263 20 T C 0.664 175.240 174.700 -0.206 0.000 1.040 20 T CA 1.060 63.075 62.100 -0.142 0.000 1.147 20 T CB -0.211 68.609 68.868 -0.080 0.000 0.865 20 T HN 0.540 nan 8.240 nan 0.000 0.426 21 S N 0.171 115.716 115.700 -0.258 0.000 2.592 21 S HA 0.424 4.532 4.470 -0.604 0.000 0.275 21 S C 0.838 175.278 174.600 -0.267 0.000 1.169 21 S CA -0.027 57.962 58.200 -0.352 0.000 0.958 21 S CB 1.501 64.283 63.200 -0.698 0.000 1.095 21 S HN 0.505 nan 8.310 nan 0.000 0.471 22 T N 2.801 117.227 114.554 -0.214 0.000 2.867 22 T HA -0.071 3.917 4.350 -0.604 0.000 0.268 22 T C 1.451 176.124 174.700 -0.045 0.000 1.057 22 T CA 1.427 63.448 62.100 -0.131 0.000 1.136 22 T CB -0.547 68.296 68.868 -0.042 0.000 0.874 22 T HN 0.521 nan 8.240 nan 0.000 0.466 23 N N 1.272 119.914 118.700 -0.096 0.000 2.120 23 N HA -0.052 4.325 4.740 -0.604 0.000 0.188 23 N C 2.037 177.548 175.510 0.002 0.000 1.024 23 N CA 1.053 54.078 53.050 -0.041 0.000 0.852 23 N CB -0.316 38.149 38.487 -0.037 0.000 1.003 23 N HN 0.392 nan 8.380 nan 0.000 0.424 24 E N -0.137 120.054 120.200 -0.015 0.000 2.051 24 E HA -0.130 3.857 4.350 -0.604 0.000 0.192 24 E C 1.777 178.399 176.600 0.037 0.000 0.991 24 E CA 0.524 56.952 56.400 0.048 0.000 0.799 24 E CB -0.463 29.277 29.700 0.068 0.000 0.748 24 E HN 0.364 nan 8.360 nan 0.000 0.449 25 F N 1.296 121.187 119.950 -0.099 0.000 2.134 25 F HA -0.171 3.997 4.527 -0.597 0.000 0.299 25 F C 2.179 177.967 175.800 -0.020 0.000 1.097 25 F CA 1.510 59.466 58.000 -0.074 0.000 1.264 25 F CB -0.202 38.698 39.000 -0.166 0.000 1.001 25 F HN -0.005 nan 8.300 nan 0.000 0.479 26 A N -0.185 122.684 122.820 0.082 0.000 1.969 26 A HA -0.162 3.796 4.320 -0.604 0.000 0.218 26 A C 2.180 179.719 177.584 -0.075 0.000 1.169 26 A CA 1.652 53.696 52.037 0.010 0.000 0.635 26 A CB -0.527 18.502 19.000 0.049 0.000 0.810 26 A HN 0.460 nan 8.150 nan 0.000 0.445 27 K N -0.720 119.644 120.400 -0.059 0.000 2.116 27 K HA -0.050 3.907 4.320 -0.604 0.000 0.203 27 K C 1.923 178.477 176.600 -0.077 0.000 1.052 27 K CA 1.549 57.804 56.287 -0.052 0.000 0.952 27 K CB -0.134 32.356 32.500 -0.017 0.000 0.729 27 K HN 0.642 nan 8.250 nan 0.000 0.446 28 T N -1.855 112.626 114.554 -0.123 0.000 3.129 28 T HA 0.133 4.121 4.350 -0.604 0.000 0.251 28 T C 0.633 175.220 174.700 -0.188 0.000 1.117 28 T CA -0.358 61.665 62.100 -0.128 0.000 1.034 28 T CB 0.219 69.023 68.868 -0.107 0.000 0.968 28 T HN -0.177 nan 8.240 nan 0.000 0.526 29 S N 0.598 116.122 115.700 -0.293 0.000 2.537 29 S HA 0.533 4.640 4.470 -0.604 0.000 0.301 29 S C -1.376 173.157 174.600 -0.111 0.000 1.092 29 S CA -0.833 57.194 58.200 -0.289 0.000 1.048 29 S CB 1.094 63.903 63.200 -0.652 0.000 1.053 29 S HN 0.402 nan 8.310 nan 0.000 0.501 30 Y N 2.762 122.996 120.300 -0.110 0.000 2.365 30 Y HA 0.608 4.798 4.550 -0.600 0.000 0.340 30 Y C -0.997 174.885 175.900 -0.030 0.000 1.016 30 Y CA -0.375 57.691 58.100 -0.055 0.000 1.196 30 Y CB 0.053 38.494 38.460 -0.033 0.000 1.167 30 Y HN 0.490 nan 8.280 nan 0.000 0.509 31 L N 5.483 126.299 121.223 -0.677 0.000 2.409 31 L HA 0.396 4.374 4.340 -0.604 0.000 0.262 31 L C -0.731 175.856 176.870 -0.472 0.000 0.992 31 L CA -1.413 53.188 54.840 -0.399 0.000 0.817 31 L CB 2.437 44.396 42.059 -0.167 0.000 1.350 31 L HN 0.629 nan 8.230 nan 0.000 0.411 32 E N 0.445 120.502 120.200 -0.239 0.000 2.404 32 E HA 0.121 4.109 4.350 -0.604 0.000 0.261 32 E C -0.332 176.203 176.600 -0.109 0.000 1.074 32 E CA -0.577 55.736 56.400 -0.146 0.000 0.917 32 E CB 0.839 30.517 29.700 -0.036 0.000 0.965 32 E HN 0.511 nan 8.360 nan 0.000 0.433 33 E N 1.156 121.315 120.200 -0.069 0.000 2.413 33 E HA 0.113 4.101 4.350 -0.604 0.000 0.263 33 E C 0.673 177.253 176.600 -0.034 0.000 1.015 33 E CA 0.830 57.203 56.400 -0.045 0.000 0.916 33 E CB 0.015 29.722 29.700 0.013 0.000 0.947 33 E HN 0.824 nan 8.360 nan 0.000 0.440 34 G N 3.104 111.862 108.800 -0.069 0.000 2.217 34 G HA2 -0.264 3.334 3.960 -0.604 0.000 0.246 34 G HA3 -0.264 3.334 3.960 -0.604 0.000 0.246 34 G C 0.368 175.250 174.900 -0.030 0.000 0.990 34 G CA 0.285 45.346 45.100 -0.064 0.000 0.627 34 G HN 0.645 nan 8.290 nan 0.000 0.522 35 T N 1.185 115.729 114.554 -0.017 0.000 2.928 35 T HA 0.434 4.421 4.350 -0.604 0.000 0.305 35 T C 0.411 175.140 174.700 0.048 0.000 1.035 35 T CA 0.422 62.538 62.100 0.026 0.000 1.145 35 T CB 1.971 70.854 68.868 0.025 0.000 0.963 35 T HN 0.547 nan 8.240 nan 0.000 0.545 36 V N 5.338 125.312 119.914 0.100 0.000 2.417 36 V HA 0.400 4.158 4.120 -0.604 0.000 0.291 36 V C -0.100 176.107 176.094 0.188 0.000 1.024 36 V CA -0.931 61.455 62.300 0.142 0.000 0.861 36 V CB 1.532 33.484 31.823 0.214 0.000 0.985 36 V HN 0.693 nan 8.190 nan 0.000 0.436 37 I N 5.479 126.162 120.570 0.188 0.000 2.339 37 I HA 0.523 4.330 4.170 -0.604 0.000 0.290 37 I C -0.166 176.066 176.117 0.192 0.000 0.994 37 I CA -0.294 61.138 61.300 0.221 0.000 1.191 37 I CB 1.459 39.600 38.000 0.235 0.000 1.343 37 I HN 0.387 nan 8.210 nan 0.000 0.458 38 V N 6.055 126.092 119.914 0.205 0.000 2.876 38 V HA 0.938 4.696 4.120 -0.604 0.000 0.312 38 V C -0.861 175.341 176.094 0.181 0.000 1.085 38 V CA -0.316 62.091 62.300 0.178 0.000 0.945 38 V CB 2.116 34.004 31.823 0.108 0.000 1.017 38 V HN 0.902 nan 8.190 nan 0.000 0.428 39 A N 3.555 126.478 122.820 0.171 0.000 2.475 39 A HA 0.631 4.588 4.320 -0.604 0.000 0.301 39 A C 0.223 177.951 177.584 0.240 0.000 1.059 39 A CA -0.402 51.708 52.037 0.122 0.000 0.710 39 A CB 1.586 20.596 19.000 0.018 0.000 1.288 39 A HN 0.801 nan 8.150 nan 0.000 0.408 40 D N 0.544 121.065 120.400 0.201 0.000 2.117 40 D HA -0.056 4.221 4.640 -0.604 0.000 0.197 40 D C 0.514 177.025 176.300 0.352 0.000 0.987 40 D CA 2.043 56.191 54.000 0.247 0.000 0.829 40 D CB 0.158 41.082 40.800 0.206 0.000 0.961 40 D HN 0.707 nan 8.370 nan 0.000 0.460 41 K N -0.715 119.837 120.400 0.253 0.000 2.532 41 K HA 0.482 4.439 4.320 -0.604 0.000 0.265 41 K C -1.192 175.398 176.600 -0.018 0.000 0.948 41 K CA -0.851 55.539 56.287 0.173 0.000 0.842 41 K CB 1.983 34.539 32.500 0.094 0.000 1.392 41 K HN -0.278 nan 8.250 nan 0.000 0.436 42 Q N 0.954 120.633 119.800 -0.202 0.000 2.340 42 Q HA 0.233 4.211 4.340 -0.604 0.000 0.268 42 Q C -0.074 175.805 176.000 -0.202 0.000 1.031 42 Q CA -0.673 54.998 55.803 -0.220 0.000 0.804 42 Q CB 2.336 30.901 28.738 -0.289 0.000 1.286 42 Q HN 0.915 nan 8.270 nan 0.000 0.448 43 T N -1.404 113.063 114.554 -0.145 0.000 3.037 43 T HA 0.165 4.153 4.350 -0.604 0.000 0.251 43 T C 0.958 175.603 174.700 -0.092 0.000 1.079 43 T CA 0.229 62.262 62.100 -0.110 0.000 1.067 43 T CB 0.319 69.141 68.868 -0.077 0.000 0.948 43 T HN 0.383 nan 8.240 nan 0.000 0.496 44 M N 2.298 121.841 119.600 -0.095 0.000 2.911 44 M HA 0.397 4.514 4.480 -0.604 0.000 0.381 44 M C 0.752 177.030 176.300 -0.036 0.000 1.287 44 M CA -0.950 54.330 55.300 -0.034 0.000 0.858 44 M CB 0.211 32.816 32.600 0.008 0.000 1.385 44 M HN 0.322 nan 8.290 nan 0.000 0.504 45 G N 0.779 109.526 108.800 -0.088 0.000 2.224 45 G HA2 0.011 3.608 3.960 -0.604 0.000 0.239 45 G HA3 0.011 3.608 3.960 -0.604 0.000 0.239 45 G C -0.622 174.355 174.900 0.127 0.000 1.240 45 G CA 0.117 45.177 45.100 -0.065 0.000 0.896 45 G HN 0.605 nan 8.290 nan 0.000 0.496 46 H N 1.062 120.141 119.070 0.015 0.000 2.517 46 H HA 0.487 4.689 4.556 -0.590 0.000 0.317 46 H C 0.899 176.241 175.328 0.024 0.000 1.080 46 H CA -0.433 55.622 56.048 0.012 0.000 1.301 46 H CB 1.548 31.294 29.762 -0.026 0.000 1.425 46 H HN 0.660 nan 8.280 nan 0.000 0.471 47 G N 1.020 109.938 108.800 0.197 0.000 2.552 47 G HA2 0.549 4.147 3.960 -0.604 0.000 0.318 47 G HA3 0.549 4.147 3.960 -0.604 0.000 0.318 47 G C -0.515 174.428 174.900 0.071 0.000 1.240 47 G CA -0.601 44.592 45.100 0.155 0.000 1.002 47 G HN 0.732 nan 8.290 nan 0.000 0.493 48 A N -0.853 121.999 122.820 0.053 0.000 2.287 48 A HA 0.598 4.555 4.320 -0.604 0.000 0.273 48 A C 0.858 178.456 177.584 0.022 0.000 1.091 48 A CA -0.469 51.595 52.037 0.045 0.000 0.817 48 A CB -0.047 19.015 19.000 0.102 0.000 1.069 48 A HN 1.460 nan 8.150 nan 0.000 0.492 49 L N 0.785 121.992 121.223 -0.026 0.000 3.762 49 L HA -0.302 3.676 4.340 -0.604 0.000 0.460 49 L C 0.347 177.186 176.870 -0.052 0.000 1.255 49 L CA 0.417 55.209 54.840 -0.081 0.000 0.783 49 L CB -1.942 40.032 42.059 -0.143 0.000 1.600 49 L HN 0.961 nan 8.230 nan 0.000 0.862 50 N N -1.884 116.788 118.700 -0.046 0.000 2.815 50 N HA -0.184 4.193 4.740 -0.604 0.000 0.247 50 N C 0.697 176.197 175.510 -0.018 0.000 1.030 50 N CA 1.717 54.739 53.050 -0.046 0.000 0.881 50 N CB -0.509 37.946 38.487 -0.052 0.000 1.134 50 N HN 0.645 nan 8.380 nan 0.000 0.582 51 R N 1.067 121.574 120.500 0.013 0.000 2.726 51 R HA 0.298 4.276 4.340 -0.604 0.000 0.272 51 R C 0.826 177.171 176.300 0.074 0.000 1.097 51 R CA -0.120 56.006 56.100 0.044 0.000 1.198 51 R CB 0.920 31.268 30.300 0.080 0.000 1.114 51 R HN 0.101 nan 8.270 nan 0.000 0.550 52 K N 0.900 121.346 120.400 0.076 0.000 2.156 52 K HA 0.194 4.152 4.320 -0.604 0.000 0.250 52 K C -1.385 175.309 176.600 0.156 0.000 0.955 52 K CA -0.612 55.732 56.287 0.094 0.000 0.855 52 K CB 1.312 33.828 32.500 0.026 0.000 1.101 52 K HN 0.538 nan 8.250 nan 0.000 0.434 53 W N 4.890 126.151 121.300 -0.064 0.000 2.538 53 W HA 0.238 4.500 4.660 -0.663 0.000 0.322 53 W C -0.933 175.461 176.519 -0.209 0.000 1.028 53 W CA -0.561 56.716 57.345 -0.113 0.000 1.228 53 W CB 1.485 30.881 29.460 -0.107 0.000 1.356 53 W HN 0.608 nan 8.180 nan 0.000 0.452 54 E N 3.081 122.864 120.200 -0.696 0.000 2.324 54 E HA 0.106 4.094 4.350 -0.604 0.000 0.271 54 E C -0.327 175.776 176.600 -0.829 0.000 1.028 54 E CA 0.246 56.291 56.400 -0.593 0.000 0.890 54 E CB 1.348 30.758 29.700 -0.483 0.000 1.004 54 E HN 0.242 nan 8.360 nan 0.000 0.431 55 S N 4.469 119.739 115.700 -0.717 0.000 2.204 55 S HA 0.240 4.348 4.470 -0.604 0.000 0.178 55 S C -2.265 171.999 174.600 -0.559 0.000 1.493 55 S CA -1.019 56.412 58.200 -1.282 0.000 1.266 55 S CB 0.716 63.047 63.200 -1.449 0.000 1.232 55 S HN 0.362 nan 8.310 nan 0.000 0.406 56 P HA 0.173 nan 4.420 nan 0.000 0.274 56 P C -0.304 177.213 177.300 0.361 0.000 1.256 56 P CA -0.356 62.804 63.100 0.101 0.000 0.795 56 P CB 0.703 32.438 31.700 0.059 0.000 1.038 57 E N -0.383 119.955 120.200 0.230 0.000 2.452 57 E HA 0.249 4.237 4.350 -0.604 0.000 0.261 57 E C 1.032 177.737 176.600 0.174 0.000 0.987 57 E CA 0.928 57.460 56.400 0.221 0.000 0.926 57 E CB -0.260 29.514 29.700 0.124 0.000 0.934 57 E HN 0.831 nan 8.360 nan 0.000 0.452 58 G N 2.094 110.959 108.800 0.108 0.000 2.316 58 G HA2 -0.180 3.418 3.960 -0.604 0.000 0.203 58 G HA3 -0.180 3.418 3.960 -0.604 0.000 0.203 58 G C 0.452 175.292 174.900 -0.101 0.000 0.999 58 G CA -0.334 44.776 45.100 0.017 0.000 0.649 58 G HN 0.804 nan 8.290 nan 0.000 0.489 59 G N -0.601 108.082 108.800 -0.194 0.000 2.552 59 G HA2 0.684 4.282 3.960 -0.604 0.000 0.318 59 G HA3 0.684 4.282 3.960 -0.604 0.000 0.318 59 G C -0.867 173.290 174.900 -1.239 0.000 1.240 59 G CA -0.601 44.036 45.100 -0.772 0.000 1.002 59 G HN 0.874 nan 8.290 nan 0.000 0.493 60 L N 0.420 120.890 121.223 -1.256 0.000 2.277 60 L HA 0.583 4.560 4.340 -0.604 0.000 0.284 60 L C -1.407 175.063 176.870 -0.668 0.000 1.028 60 L CA -1.207 53.188 54.840 -0.742 0.000 0.835 60 L CB 0.307 42.178 42.059 -0.314 0.000 1.215 60 L HN 0.510 nan 8.230 nan 0.000 0.425 61 W N 7.747 129.101 121.300 0.090 0.000 2.336 61 W HA 0.616 5.326 4.660 0.084 0.000 0.315 61 W C -0.836 175.710 176.519 0.046 0.000 1.016 61 W CA -0.980 56.402 57.345 0.061 0.000 1.318 61 W CB 1.002 30.498 29.460 0.060 0.000 1.247 61 W HN 0.395 nan 8.180 nan 0.000 0.414 62 L N 0.560 121.910 121.223 0.211 0.000 2.479 62 L HA 0.944 4.922 4.340 -0.604 0.000 0.255 62 L C -0.444 176.472 176.870 0.077 0.000 1.026 62 L CA -1.038 53.893 54.840 0.152 0.000 0.842 62 L CB 2.030 44.204 42.059 0.191 0.000 1.444 62 L HN 0.042 nan 8.230 nan 0.000 0.409 63 S N 0.852 116.594 115.700 0.070 0.000 2.541 63 S HA 0.834 4.942 4.470 -0.604 0.000 0.280 63 S C -0.861 173.753 174.600 0.023 0.000 1.112 63 S CA -0.408 57.806 58.200 0.023 0.000 0.925 63 S CB 1.528 64.741 63.200 0.022 0.000 1.067 63 S HN 0.591 nan 8.310 nan 0.000 0.479 64 I N 2.003 122.555 120.570 -0.030 0.000 2.465 64 I HA 0.393 4.201 4.170 -0.604 0.000 0.291 64 I C -0.716 175.348 176.117 -0.087 0.000 1.014 64 I CA -1.029 60.234 61.300 -0.061 0.000 1.093 64 I CB 1.894 39.822 38.000 -0.120 0.000 1.267 64 I HN 0.264 nan 8.210 nan 0.000 0.431 65 V N 7.289 127.156 119.914 -0.079 0.000 2.488 65 V HA 0.352 4.109 4.120 -0.604 0.000 0.277 65 V C 0.127 176.141 176.094 -0.135 0.000 1.046 65 V CA -0.091 62.155 62.300 -0.091 0.000 0.986 65 V CB 0.910 32.682 31.823 -0.084 0.000 0.989 65 V HN 0.453 nan 8.190 nan 0.000 0.475 66 L N 3.772 124.920 121.223 -0.124 0.000 2.354 66 L HA 0.622 4.599 4.340 -0.604 0.000 0.264 66 L C 0.019 176.889 176.870 0.001 0.000 1.008 66 L CA -0.340 54.420 54.840 -0.133 0.000 0.819 66 L CB 2.319 44.251 42.059 -0.212 0.000 1.339 66 L HN 0.561 nan 8.230 nan 0.000 0.420 67 S N 1.544 117.306 115.700 0.102 0.000 2.407 67 S HA 0.323 4.431 4.470 -0.604 0.000 0.166 67 S C -1.702 173.025 174.600 0.210 0.000 1.445 67 S CA -1.004 57.270 58.200 0.124 0.000 1.260 67 S CB 0.385 63.636 63.200 0.085 0.000 1.401 67 S HN 0.481 nan 8.310 nan 0.000 0.379 68 P HA -0.092 nan 4.420 nan 0.000 0.218 68 P C -0.339 177.053 177.300 0.154 0.000 1.148 68 P CA 0.862 64.147 63.100 0.309 0.000 0.822 68 P CB -0.260 31.697 31.700 0.428 0.000 0.784 69 K N -0.467 120.008 120.400 0.125 0.000 3.730 69 K HA -0.104 3.854 4.320 -0.604 0.000 0.276 69 K C 0.312 176.943 176.600 0.051 0.000 0.904 69 K CA 0.242 56.574 56.287 0.076 0.000 0.741 69 K CB -1.790 30.744 32.500 0.056 0.000 1.542 69 K HN 0.257 nan 8.250 nan 0.000 0.446 70 V N -2.669 117.288 119.914 0.072 0.000 3.103 70 V HA 0.740 4.498 4.120 -0.604 0.000 0.318 70 V C -2.113 174.013 176.094 0.054 0.000 1.114 70 V CA -2.400 59.923 62.300 0.038 0.000 1.020 70 V CB 1.484 33.336 31.823 0.048 0.000 1.085 70 V HN 0.015 nan 8.190 nan 0.000 0.446 71 P HA 0.246 nan 4.420 nan 0.000 0.270 71 P C 0.482 177.829 177.300 0.079 0.000 1.223 71 P CA -0.304 62.828 63.100 0.053 0.000 0.785 71 P CB 0.413 32.141 31.700 0.047 0.000 0.923 72 Q N 1.652 121.494 119.800 0.071 0.000 2.234 72 Q HA -0.206 3.771 4.340 -0.604 0.000 0.206 72 Q C 1.619 177.683 176.000 0.107 0.000 0.980 72 Q CA 1.654 57.501 55.803 0.073 0.000 0.869 72 Q CB -0.471 28.294 28.738 0.044 0.000 0.912 72 Q HN 0.647 nan 8.270 nan 0.000 0.436 73 K N 0.022 120.508 120.400 0.144 0.000 2.362 73 K HA -0.093 3.865 4.320 -0.604 0.000 0.200 73 K C 0.748 177.508 176.600 0.267 0.000 1.046 73 K CA 1.358 57.800 56.287 0.259 0.000 0.952 73 K CB 0.163 32.875 32.500 0.353 0.000 0.753 73 K HN -0.055 nan 8.250 nan 0.000 0.466 74 D N 0.945 121.462 120.400 0.196 0.000 2.350 74 D HA 0.073 4.351 4.640 -0.604 0.000 0.213 74 D C 1.756 178.225 176.300 0.283 0.000 1.031 74 D CA 0.265 54.406 54.000 0.235 0.000 0.861 74 D CB 0.214 41.110 40.800 0.160 0.000 0.926 74 D HN 0.199 nan 8.370 nan 0.000 0.520 75 L N 0.941 122.276 121.223 0.187 0.000 2.131 75 L HA -0.094 3.883 4.340 -0.604 0.000 0.210 75 L C -0.551 176.335 176.870 0.027 0.000 1.092 75 L CA 1.079 55.989 54.840 0.117 0.000 0.759 75 L CB -1.456 40.647 42.059 0.073 0.000 0.903 75 L HN -0.008 nan 8.230 nan 0.000 0.435 76 P HA -0.138 nan 4.420 nan 0.000 0.225 76 P C 1.045 178.154 177.300 -0.318 0.000 1.148 76 P CA 1.169 64.207 63.100 -0.104 0.000 0.779 76 P CB 0.020 31.742 31.700 0.037 0.000 0.780 77 K N -0.957 119.387 120.400 -0.093 0.000 2.418 77 K HA 0.118 4.076 4.320 -0.604 0.000 0.195 77 K C 1.804 178.268 176.600 -0.227 0.000 1.035 77 K CA 0.390 56.647 56.287 -0.050 0.000 1.003 77 K CB -0.229 32.462 32.500 0.319 0.000 0.793 77 K HN 0.177 nan 8.250 nan 0.000 0.494 78 I N 0.527 120.927 120.570 -0.284 0.000 2.226 78 I HA -0.267 3.541 4.170 -0.604 0.000 0.245 78 I C 2.290 178.248 176.117 -0.266 0.000 1.100 78 I CA 0.977 62.085 61.300 -0.320 0.000 1.374 78 I CB -0.302 37.569 38.000 -0.215 0.000 1.057 78 I HN 0.000 nan 8.210 nan 0.000 0.413 79 V N 0.955 120.670 119.914 -0.331 0.000 2.407 79 V HA -0.283 3.474 4.120 -0.604 0.000 0.248 79 V C 2.346 178.351 176.094 -0.149 0.000 1.055 79 V CA 1.905 64.027 62.300 -0.297 0.000 1.049 79 V CB -0.437 31.129 31.823 -0.428 0.000 0.662 79 V HN 0.206 nan 8.190 nan 0.000 0.455 80 F N 0.001 119.868 119.950 -0.138 0.000 2.171 80 F HA -0.091 4.072 4.527 -0.607 0.000 0.300 80 F C 2.170 177.911 175.800 -0.099 0.000 1.090 80 F CA 1.129 59.071 58.000 -0.098 0.000 1.293 80 F CB -1.133 37.840 39.000 -0.045 0.000 1.013 80 F HN 0.138 nan 8.300 nan 0.000 0.486 81 L N -0.467 120.781 121.223 0.041 0.000 2.012 81 L HA -0.183 3.795 4.340 -0.604 0.000 0.210 81 L C 2.769 179.621 176.870 -0.029 0.000 1.073 81 L CA 1.578 56.400 54.840 -0.030 0.000 0.748 81 L CB -1.444 40.528 42.059 -0.144 0.000 0.891 81 L HN 0.258 nan 8.230 nan 0.000 0.431 82 G N -0.690 108.075 108.800 -0.058 0.000 2.418 82 G HA2 -0.213 3.384 3.960 -0.604 0.000 0.217 82 G HA3 -0.213 3.384 3.960 -0.604 0.000 0.217 82 G C 1.764 176.642 174.900 -0.036 0.000 1.158 82 G CA 0.782 45.843 45.100 -0.065 0.000 0.771 82 G HN 0.471 nan 8.290 nan 0.000 0.545 83 A N 0.159 122.975 122.820 -0.006 0.000 1.877 83 A HA 0.084 4.042 4.320 -0.604 0.000 0.216 83 A C 2.578 180.168 177.584 0.009 0.000 1.186 83 A CA 1.806 53.848 52.037 0.009 0.000 0.620 83 A CB -0.660 18.371 19.000 0.051 0.000 0.822 83 A HN 0.255 nan 8.150 nan 0.000 0.443 84 V N 0.007 119.932 119.914 0.019 0.000 2.515 84 V HA -0.157 3.601 4.120 -0.604 0.000 0.250 84 V C 2.760 178.856 176.094 0.002 0.000 1.058 84 V CA 1.760 64.064 62.300 0.007 0.000 1.064 84 V CB -1.361 30.469 31.823 0.012 0.000 0.675 84 V HN 0.623 nan 8.190 nan 0.000 0.461 85 G N -0.136 108.661 108.800 -0.005 0.000 2.418 85 G HA2 -0.203 3.395 3.960 -0.604 0.000 0.217 85 G HA3 -0.203 3.395 3.960 -0.604 0.000 0.217 85 G C 1.671 176.563 174.900 -0.014 0.000 1.158 85 G CA 1.215 46.307 45.100 -0.014 0.000 0.771 85 G HN 0.380 nan 8.290 nan 0.000 0.545 86 V N 0.493 120.396 119.914 -0.018 0.000 2.295 86 V HA -0.183 3.574 4.120 -0.604 0.000 0.246 86 V C 3.039 179.133 176.094 -0.001 0.000 1.049 86 V CA 1.526 63.816 62.300 -0.017 0.000 1.024 86 V CB -0.482 31.331 31.823 -0.018 0.000 0.648 86 V HN 0.243 nan 8.190 nan 0.000 0.447 87 V N -0.004 119.912 119.914 0.003 0.000 2.282 87 V HA -0.317 3.441 4.120 -0.604 0.000 0.249 87 V C 2.437 178.543 176.094 0.019 0.000 1.057 87 V CA 2.331 64.636 62.300 0.008 0.000 1.032 87 V CB -0.680 31.144 31.823 0.002 0.000 0.645 87 V HN 0.651 nan 8.190 nan 0.000 0.447 88 E N -0.534 119.677 120.200 0.018 0.000 2.072 88 E HA -0.180 3.807 4.350 -0.604 0.000 0.191 88 E C 2.297 178.928 176.600 0.051 0.000 0.985 88 E CA 1.716 58.131 56.400 0.026 0.000 0.801 88 E CB -0.302 29.408 29.700 0.017 0.000 0.750 88 E HN 0.557 nan 8.360 nan 0.000 0.452 89 T N 1.599 116.186 114.554 0.056 0.000 2.777 89 T HA -0.087 3.900 4.350 -0.604 0.000 0.266 89 T C 1.962 176.771 174.700 0.182 0.000 1.040 89 T CA 0.723 62.892 62.100 0.115 0.000 1.141 89 T CB -0.161 68.741 68.868 0.056 0.000 0.868 89 T HN 0.071 nan 8.240 nan 0.000 0.444 90 L N 0.850 122.128 121.223 0.092 0.000 2.079 90 L HA -0.128 3.850 4.340 -0.604 0.000 0.210 90 L C 2.674 179.624 176.870 0.134 0.000 1.081 90 L CA 1.405 56.303 54.840 0.097 0.000 0.752 90 L CB -0.487 41.594 42.059 0.037 0.000 0.896 90 L HN 0.242 nan 8.230 nan 0.000 0.433 91 K N 0.623 121.077 120.400 0.090 0.000 2.063 91 K HA -0.228 3.730 4.320 -0.604 0.000 0.208 91 K C 1.887 178.525 176.600 0.064 0.000 1.048 91 K CA 1.692 58.017 56.287 0.063 0.000 0.928 91 K CB -0.005 32.516 32.500 0.035 0.000 0.713 91 K HN 0.348 nan 8.250 nan 0.000 0.442 92 E N -0.471 119.776 120.200 0.079 0.000 2.118 92 E HA -0.171 3.817 4.350 -0.604 0.000 0.195 92 E C 1.214 177.766 176.600 -0.081 0.000 0.992 92 E CA 1.140 57.533 56.400 -0.010 0.000 0.804 92 E CB -0.078 29.613 29.700 -0.014 0.000 0.741 92 E HN 0.296 nan 8.360 nan 0.000 0.458 93 F N 0.660 120.605 119.950 -0.008 0.000 2.676 93 F HA 0.112 4.288 4.527 -0.585 0.000 0.300 93 F C 0.555 176.353 175.800 -0.004 0.000 1.160 93 F CA 0.099 58.096 58.000 -0.006 0.000 1.401 93 F CB 0.027 39.023 39.000 -0.007 0.000 1.037 93 F HN -0.237 nan 8.300 nan 0.000 0.522 94 S N 0.481 116.242 115.700 0.101 0.000 3.587 94 S HA -0.219 3.889 4.470 -0.604 0.000 0.337 94 S C 0.065 174.708 174.600 0.072 0.000 1.119 94 S CA 0.323 58.561 58.200 0.063 0.000 0.976 94 S CB -2.162 61.063 63.200 0.042 0.000 0.922 94 S HN 0.358 nan 8.310 nan 0.000 0.503 95 I N 1.192 121.813 120.570 0.086 0.000 2.433 95 I HA 0.329 4.136 4.170 -0.604 0.000 0.292 95 I C -0.097 176.043 176.117 0.038 0.000 1.001 95 I CA -0.680 60.655 61.300 0.059 0.000 1.119 95 I CB 1.565 39.601 38.000 0.061 0.000 1.289 95 I HN -0.051 nan 8.210 nan 0.000 0.438 96 D N 5.673 126.085 120.400 0.020 0.000 2.441 96 D HA 0.328 4.605 4.640 -0.604 0.000 0.221 96 D C 0.065 176.357 176.300 -0.014 0.000 1.156 96 D CA 0.015 54.017 54.000 0.004 0.000 0.896 96 D CB 0.893 41.693 40.800 0.000 0.000 1.028 96 D HN 0.658 nan 8.370 nan 0.000 0.509 97 G N 3.308 112.102 108.800 -0.010 0.000 2.371 97 G HA2 0.587 4.185 3.960 -0.604 0.000 0.326 97 G HA3 0.587 4.185 3.960 -0.604 0.000 0.326 97 G C -0.294 174.587 174.900 -0.031 0.000 1.127 97 G CA -0.698 44.390 45.100 -0.021 0.000 0.885 97 G HN 0.281 nan 8.290 nan 0.000 0.477 98 R N 0.928 121.399 120.500 -0.049 0.000 2.750 98 R HA 0.418 4.396 4.340 -0.604 0.000 0.281 98 R C -0.608 175.689 176.300 -0.005 0.000 0.972 98 R CA -1.009 55.066 56.100 -0.042 0.000 0.912 98 R CB 2.124 32.368 30.300 -0.093 0.000 1.187 98 R HN 0.470 nan 8.270 nan 0.000 0.464 99 I N 1.994 122.576 120.570 0.021 0.000 2.352 99 I HA 0.180 3.988 4.170 -0.604 0.000 0.290 99 I C 0.757 176.951 176.117 0.128 0.000 1.036 99 I CA -0.241 61.094 61.300 0.058 0.000 1.336 99 I CB 0.834 38.858 38.000 0.041 0.000 1.407 99 I HN 0.197 nan 8.210 nan 0.000 0.497 100 K N 7.668 128.162 120.400 0.157 0.000 2.263 100 K HA 0.077 4.035 4.320 -0.604 0.000 0.282 100 K C -0.526 176.232 176.600 0.264 0.000 1.089 100 K CA -0.648 55.800 56.287 0.267 0.000 0.907 100 K CB 0.523 33.165 32.500 0.237 0.000 1.148 100 K HN 0.525 nan 8.250 nan 0.000 0.470 101 W N 8.310 129.705 121.300 0.158 0.000 2.551 101 W HA -0.075 4.226 4.660 -0.598 0.000 0.336 101 W C -1.843 174.730 176.519 0.090 0.000 1.158 101 W CA -0.631 56.798 57.345 0.140 0.000 1.258 101 W CB 0.826 30.385 29.460 0.165 0.000 1.157 101 W HN 0.571 nan 8.180 nan 0.000 0.562 102 P HA 0.027 nan 4.420 nan 0.000 0.298 102 P C 0.153 177.286 177.300 -0.278 0.000 1.310 102 P CA 0.466 63.172 63.100 -0.657 0.000 0.991 102 P CB 0.667 31.538 31.700 -1.381 0.000 1.512 103 N N -0.413 118.084 118.700 -0.338 0.000 2.170 103 N HA 0.089 4.467 4.740 -0.604 0.000 0.222 103 N C -0.661 174.788 175.510 -0.102 0.000 1.218 103 N CA -0.078 52.841 53.050 -0.218 0.000 0.889 103 N CB 0.263 38.566 38.487 -0.307 0.000 1.083 103 N HN -0.103 nan 8.380 nan 0.000 0.520 104 D N 0.442 120.822 120.400 -0.033 0.000 2.340 104 D HA 0.408 4.686 4.640 -0.604 0.000 0.240 104 D C -0.634 175.695 176.300 0.048 0.000 1.001 104 D CA -0.479 53.535 54.000 0.024 0.000 0.888 104 D CB 3.172 44.012 40.800 0.067 0.000 1.310 104 D HN -0.208 nan 8.370 nan 0.000 0.474 105 V N 1.991 121.939 119.914 0.057 0.000 2.448 105 V HA 0.443 4.201 4.120 -0.604 0.000 0.295 105 V C -0.031 176.094 176.094 0.051 0.000 1.025 105 V CA -0.686 61.641 62.300 0.045 0.000 0.859 105 V CB 1.473 33.315 31.823 0.031 0.000 0.988 105 V HN 0.301 nan 8.190 nan 0.000 0.431 106 L N 4.726 125.961 121.223 0.020 0.000 2.333 106 L HA 0.782 4.760 4.340 -0.604 0.000 0.269 106 L C -0.873 175.962 176.870 -0.059 0.000 1.010 106 L CA -1.022 53.817 54.840 -0.002 0.000 0.818 106 L CB 2.308 44.358 42.059 -0.014 0.000 1.306 106 L HN 0.319 nan 8.230 nan 0.000 0.430 107 V N 1.724 121.614 119.914 -0.041 0.000 2.443 107 V HA 0.307 4.064 4.120 -0.604 0.000 0.293 107 V C -0.181 175.893 176.094 -0.033 0.000 1.021 107 V CA -0.705 61.567 62.300 -0.047 0.000 0.848 107 V CB 1.380 33.201 31.823 -0.003 0.000 0.998 107 V HN 0.887 nan 8.190 nan 0.000 0.424 108 N N 4.316 122.971 118.700 -0.075 0.000 2.721 108 N HA -0.260 4.118 4.740 -0.604 0.000 0.249 108 N C 0.055 175.690 175.510 0.209 0.000 1.072 108 N CA 1.259 54.350 53.050 0.069 0.000 0.710 108 N CB -1.197 37.353 38.487 0.104 0.000 0.993 108 N HN 0.977 nan 8.380 nan 0.000 0.547 109 Y N -3.240 117.112 120.300 0.086 0.000 4.409 109 Y HA -0.319 3.870 4.550 -0.602 0.000 0.228 109 Y C 0.543 176.501 175.900 0.097 0.000 1.108 109 Y CA 1.244 59.413 58.100 0.114 0.000 1.955 109 Y CB -1.784 36.753 38.460 0.129 0.000 1.615 109 Y HN 0.234 nan 8.280 nan 0.000 0.665 110 K N 0.622 121.103 120.400 0.134 0.000 2.221 110 K HA 0.783 4.740 4.320 -0.604 0.000 0.258 110 K C 0.132 176.782 176.600 0.083 0.000 0.944 110 K CA -0.230 56.120 56.287 0.105 0.000 0.823 110 K CB 1.655 34.205 32.500 0.083 0.000 1.113 110 K HN 0.169 nan 8.250 nan 0.000 0.431 111 A N 3.364 126.237 122.820 0.089 0.000 2.491 111 A HA 0.118 4.076 4.320 -0.604 0.000 0.261 111 A C 0.573 178.229 177.584 0.120 0.000 1.101 111 A CA 0.069 52.174 52.037 0.113 0.000 0.772 111 A CB -0.267 18.818 19.000 0.141 0.000 1.043 111 A HN 0.979 nan 8.150 nan 0.000 0.501 112 I N 0.985 121.632 120.570 0.128 0.000 4.181 112 I HA 0.463 4.271 4.170 -0.604 0.000 0.331 112 I C 0.608 176.842 176.117 0.195 0.000 1.312 112 I CA 0.759 62.133 61.300 0.124 0.000 1.146 112 I CB 0.232 38.270 38.000 0.063 0.000 1.074 112 I HN 0.730 nan 8.210 nan 0.000 0.402 113 A N -0.432 122.527 122.820 0.233 0.000 2.608 113 A HA 0.749 4.706 4.320 -0.604 0.000 0.292 113 A C -0.851 176.828 177.584 0.159 0.000 1.066 113 A CA -0.118 52.062 52.037 0.238 0.000 0.676 113 A CB 1.021 20.077 19.000 0.092 0.000 1.277 113 A HN 0.150 nan 8.150 nan 0.000 0.413 114 G N -0.535 108.205 108.800 -0.100 0.000 2.667 114 G HA2 0.648 4.246 3.960 -0.604 0.000 0.298 114 G HA3 0.648 4.246 3.960 -0.604 0.000 0.298 114 G C -1.563 173.111 174.900 -0.377 0.000 1.377 114 G CA -0.461 44.453 45.100 -0.309 0.000 0.964 114 G HN 1.223 nan 8.290 nan 0.000 0.493 115 V N 1.448 121.206 119.914 -0.260 0.000 2.628 115 V HA 0.746 4.504 4.120 -0.604 0.000 0.306 115 V C -0.788 175.175 176.094 -0.217 0.000 1.045 115 V CA -0.865 61.299 62.300 -0.227 0.000 0.905 115 V CB 1.702 33.426 31.823 -0.164 0.000 0.997 115 V HN 0.751 nan 8.190 nan 0.000 0.436 116 L N 5.331 126.439 121.223 -0.192 0.000 2.439 116 L HA 0.740 4.718 4.340 -0.604 0.000 0.270 116 L C -0.951 175.852 176.870 -0.112 0.000 0.972 116 L CA -0.095 54.663 54.840 -0.137 0.000 0.836 116 L CB 2.006 43.995 42.059 -0.116 0.000 1.255 116 L HN 0.433 nan 8.230 nan 0.000 0.404 117 V N 4.426 124.278 119.914 -0.103 0.000 2.435 117 V HA 0.607 4.365 4.120 -0.604 0.000 0.290 117 V C -0.257 175.803 176.094 -0.056 0.000 1.030 117 V CA -0.555 61.690 62.300 -0.092 0.000 0.881 117 V CB 1.695 33.447 31.823 -0.119 0.000 0.983 117 V HN 0.785 nan 8.190 nan 0.000 0.445 118 E N 2.077 122.251 120.200 -0.042 0.000 2.266 118 E HA 0.700 4.688 4.350 -0.604 0.000 0.268 118 E C -0.313 176.274 176.600 -0.022 0.000 0.879 118 E CA -0.651 55.735 56.400 -0.023 0.000 0.762 118 E CB 2.700 32.397 29.700 -0.005 0.000 1.199 118 E HN 0.834 nan 8.360 nan 0.000 0.422 119 G N 1.338 110.129 108.800 -0.015 0.000 2.519 119 G HA2 0.575 4.172 3.960 -0.604 0.000 0.307 119 G HA3 0.575 4.172 3.960 -0.604 0.000 0.307 119 G C -1.075 173.821 174.900 -0.006 0.000 1.266 119 G CA -0.471 44.623 45.100 -0.009 0.000 0.970 119 G HN 0.295 nan 8.290 nan 0.000 0.481 120 K N 1.449 121.847 120.400 -0.002 0.000 2.834 120 K HA 0.494 4.452 4.320 -0.604 0.000 0.259 120 K C 0.470 177.074 176.600 0.007 0.000 1.158 120 K CA 0.316 56.603 56.287 -0.000 0.000 1.068 120 K CB 0.325 32.823 32.500 -0.004 0.000 1.324 120 K HN 1.658 nan 8.250 nan 0.000 0.552 121 G N 2.760 111.566 108.800 0.010 0.000 2.498 121 G HA2 -0.311 3.286 3.960 -0.604 0.000 0.245 121 G HA3 -0.311 3.286 3.960 -0.604 0.000 0.245 121 G C 0.317 175.230 174.900 0.022 0.000 1.204 121 G CA 0.229 45.339 45.100 0.017 0.000 0.933 121 G HN 0.589 nan 8.290 nan 0.000 0.574 122 D N 1.004 121.422 120.400 0.030 0.000 2.218 122 D HA -0.036 4.242 4.640 -0.604 0.000 0.204 122 D C 1.348 177.667 176.300 0.033 0.000 0.976 122 D CA 1.295 55.317 54.000 0.037 0.000 0.853 122 D CB 0.032 40.861 40.800 0.048 0.000 0.939 122 D HN 0.530 nan 8.370 nan 0.000 0.481 123 K N 0.664 121.077 120.400 0.022 0.000 2.298 123 K HA 0.339 4.297 4.320 -0.604 0.000 0.280 123 K C -0.321 176.279 176.600 -0.001 0.000 1.032 123 K CA -0.080 56.210 56.287 0.004 0.000 0.958 123 K CB 0.758 33.254 32.500 -0.007 0.000 0.978 123 K HN -0.083 nan 8.250 nan 0.000 0.472 124 I N 3.755 124.318 120.570 -0.010 0.000 2.498 124 I HA 0.250 4.057 4.170 -0.604 0.000 0.290 124 I C -0.959 175.131 176.117 -0.045 0.000 1.032 124 I CA -1.187 60.101 61.300 -0.020 0.000 1.073 124 I CB 2.186 40.182 38.000 -0.006 0.000 1.251 124 I HN 0.241 nan 8.210 nan 0.000 0.426 125 V N 6.383 126.269 119.914 -0.048 0.000 2.444 125 V HA 0.336 4.094 4.120 -0.604 0.000 0.294 125 V C -0.497 175.554 176.094 -0.071 0.000 1.022 125 V CA -0.659 61.607 62.300 -0.056 0.000 0.850 125 V CB 2.039 33.841 31.823 -0.035 0.000 0.992 125 V HN 0.424 nan 8.190 nan 0.000 0.426 126 L N 5.357 126.525 121.223 -0.092 0.000 2.255 126 L HA 0.852 4.830 4.340 -0.604 0.000 0.289 126 L C 0.455 177.271 176.870 -0.090 0.000 1.046 126 L CA 0.299 55.074 54.840 -0.108 0.000 0.816 126 L CB 0.823 42.798 42.059 -0.140 0.000 1.197 126 L HN 0.676 nan 8.230 nan 0.000 0.427 127 G N 6.245 114.987 108.800 -0.096 0.000 2.379 127 G HA2 0.673 4.271 3.960 -0.604 0.000 0.327 127 G HA3 0.673 4.271 3.960 -0.604 0.000 0.327 127 G C -1.009 173.813 174.900 -0.129 0.000 1.145 127 G CA -0.456 44.587 45.100 -0.095 0.000 0.905 127 G HN 0.612 nan 8.290 nan 0.000 0.466 128 I N 1.365 121.877 120.570 -0.097 0.000 2.534 128 I HA 0.485 4.292 4.170 -0.604 0.000 0.288 128 I C 0.243 176.337 176.117 -0.038 0.000 1.077 128 I CA -0.849 60.386 61.300 -0.109 0.000 1.051 128 I CB 2.710 40.665 38.000 -0.074 0.000 1.234 128 I HN 0.587 nan 8.210 nan 0.000 0.425 129 G N 6.134 114.875 108.800 -0.098 0.000 2.487 129 G HA2 0.645 4.243 3.960 -0.604 0.000 0.314 129 G HA3 0.645 4.243 3.960 -0.604 0.000 0.314 129 G C -1.633 173.458 174.900 0.318 0.000 1.267 129 G CA -0.375 44.889 45.100 0.274 0.000 0.937 129 G HN 0.378 nan 8.290 nan 0.000 0.481 130 L N 2.364 123.674 121.223 0.144 0.000 2.343 130 L HA 0.500 4.478 4.340 -0.604 0.000 0.278 130 L C -0.782 176.026 176.870 -0.104 0.000 0.996 130 L CA -1.156 53.706 54.840 0.038 0.000 0.831 130 L CB 1.495 43.507 42.059 -0.078 0.000 1.232 130 L HN 0.342 nan 8.230 nan 0.000 0.413 131 N N 4.155 122.910 118.700 0.092 0.000 2.438 131 N HA 0.164 4.542 4.740 -0.604 0.000 0.267 131 N C 0.427 175.897 175.510 -0.067 0.000 1.222 131 N CA 0.026 53.108 53.050 0.054 0.000 0.930 131 N CB 1.652 40.216 38.487 0.130 0.000 1.083 131 N HN 0.557 nan 8.380 nan 0.000 0.476 132 V N 2.503 122.335 119.914 -0.136 0.000 3.405 132 V HA 0.103 3.861 4.120 -0.604 0.000 0.211 132 V C 1.265 177.308 176.094 -0.084 0.000 1.151 132 V CA 0.353 62.565 62.300 -0.146 0.000 1.323 132 V CB -0.003 31.695 31.823 -0.208 0.000 1.357 132 V HN 0.559 nan 8.190 nan 0.000 0.506 133 N N 1.215 119.872 118.700 -0.072 0.000 2.205 133 N HA 0.096 4.474 4.740 -0.604 0.000 0.201 133 N C 0.162 175.675 175.510 0.006 0.000 1.128 133 N CA -0.073 52.959 53.050 -0.029 0.000 0.867 133 N CB 0.030 38.500 38.487 -0.030 0.000 0.996 133 N HN 0.665 nan 8.380 nan 0.000 0.503 134 N N 0.904 119.622 118.700 0.031 0.000 2.424 134 N HA 0.070 4.448 4.740 -0.604 0.000 0.257 134 N C -0.012 175.539 175.510 0.067 0.000 1.250 134 N CA -0.051 53.052 53.050 0.089 0.000 0.946 134 N CB 1.055 39.676 38.487 0.222 0.000 1.175 134 N HN -0.295 nan 8.380 nan 0.000 0.477 135 K N -0.278 120.155 120.400 0.056 0.000 2.258 135 K HA 0.259 4.217 4.320 -0.604 0.000 0.264 135 K C -0.260 176.349 176.600 0.015 0.000 1.007 135 K CA -0.459 55.842 56.287 0.023 0.000 0.941 135 K CB 0.643 33.147 32.500 0.008 0.000 0.966 135 K HN 0.543 nan 8.250 nan 0.000 0.480 136 V N -0.053 119.855 119.914 -0.010 0.000 3.040 136 V HA 0.699 4.457 4.120 -0.604 0.000 0.312 136 V C -2.459 173.594 176.094 -0.068 0.000 1.115 136 V CA -2.332 59.942 62.300 -0.043 0.000 0.998 136 V CB 1.412 33.225 31.823 -0.018 0.000 1.042 136 V HN 0.611 nan 8.190 nan 0.000 0.433 137 P HA 0.294 nan 4.420 nan 0.000 0.270 137 P C -0.680 176.584 177.300 -0.061 0.000 1.223 137 P CA -0.140 62.899 63.100 -0.103 0.000 0.785 137 P CB 0.100 31.708 31.700 -0.153 0.000 0.923 138 N N 0.631 119.303 118.700 -0.046 0.000 2.412 138 N HA 0.298 4.675 4.740 -0.604 0.000 0.258 138 N C 1.397 176.898 175.510 -0.016 0.000 1.236 138 N CA 1.746 54.781 53.050 -0.025 0.000 0.882 138 N CB -0.172 38.303 38.487 -0.020 0.000 1.066 138 N HN 0.737 nan 8.380 nan 0.000 0.465 139 G N -0.582 108.219 108.800 0.001 0.000 2.199 139 G HA2 -0.193 3.405 3.960 -0.604 0.000 0.254 139 G HA3 -0.193 3.405 3.960 -0.604 0.000 0.254 139 G C 0.279 175.193 174.900 0.025 0.000 0.982 139 G CA 0.263 45.373 45.100 0.017 0.000 0.632 139 G HN 0.893 nan 8.290 nan 0.000 0.529 140 A N -1.252 121.573 122.820 0.008 0.000 2.326 140 A HA 0.979 4.937 4.320 -0.604 0.000 0.303 140 A C 0.372 177.970 177.584 0.024 0.000 1.164 140 A CA 0.813 52.860 52.037 0.016 0.000 0.929 140 A CB 1.532 20.519 19.000 -0.020 0.000 1.363 140 A HN 1.354 nan 8.150 nan 0.000 0.498 141 T N -1.716 112.859 114.554 0.035 0.000 2.754 141 T HA 0.681 4.668 4.350 -0.604 0.000 0.296 141 T C -0.757 173.964 174.700 0.035 0.000 1.205 141 T CA 0.248 62.368 62.100 0.033 0.000 1.009 141 T CB 1.186 70.076 68.868 0.037 0.000 1.368 141 T HN 1.897 nan 8.240 nan 0.000 0.509 142 S N 0.261 115.976 115.700 0.023 0.000 2.638 142 S HA 0.476 4.584 4.470 -0.604 0.000 0.274 142 S C 1.071 175.666 174.600 -0.008 0.000 1.157 142 S CA -0.876 57.331 58.200 0.012 0.000 0.826 142 S CB 1.105 64.311 63.200 0.010 0.000 1.139 142 S HN 0.717 nan 8.310 nan 0.000 0.474 143 M N 1.076 120.651 119.600 -0.041 0.000 2.159 143 M HA -0.015 4.102 4.480 -0.604 0.000 0.263 143 M C 2.270 178.553 176.300 -0.028 0.000 1.063 143 M CA 1.629 56.895 55.300 -0.057 0.000 1.110 143 M CB -0.489 32.023 32.600 -0.147 0.000 1.374 143 M HN 0.858 nan 8.290 nan 0.000 0.411 144 K N 1.079 121.462 120.400 -0.028 0.000 2.097 144 K HA -0.124 3.834 4.320 -0.604 0.000 0.206 144 K C 1.735 178.338 176.600 0.005 0.000 1.049 144 K CA 1.165 57.447 56.287 -0.009 0.000 0.933 144 K CB -0.062 32.431 32.500 -0.010 0.000 0.717 144 K HN 0.312 nan 8.250 nan 0.000 0.442 145 L N 0.739 121.966 121.223 0.006 0.000 2.156 145 L HA -0.128 3.850 4.340 -0.604 0.000 0.208 145 L C 2.389 179.269 176.870 0.018 0.000 1.095 145 L CA 0.801 55.649 54.840 0.013 0.000 0.770 145 L CB -0.257 41.811 42.059 0.015 0.000 0.914 145 L HN 0.199 nan 8.230 nan 0.000 0.439 146 E N 0.253 120.464 120.200 0.018 0.000 2.046 146 E HA -0.102 3.886 4.350 -0.604 0.000 0.190 146 E C 2.325 178.943 176.600 0.029 0.000 0.982 146 E CA 1.076 57.490 56.400 0.024 0.000 0.800 146 E CB -0.151 29.563 29.700 0.024 0.000 0.756 146 E HN 0.458 nan 8.360 nan 0.000 0.449 147 L N -0.615 120.627 121.223 0.032 0.000 2.240 147 L HA 0.058 4.036 4.340 -0.604 0.000 0.211 147 L C 1.524 178.414 176.870 0.033 0.000 1.106 147 L CA 0.787 55.651 54.840 0.041 0.000 0.793 147 L CB -0.216 41.879 42.059 0.059 0.000 0.927 147 L HN 0.311 nan 8.230 nan 0.000 0.446 148 G N 0.289 109.104 108.800 0.026 0.000 2.141 148 G HA2 -0.240 3.357 3.960 -0.604 0.000 0.231 148 G HA3 -0.240 3.357 3.960 -0.604 0.000 0.231 148 G C 0.179 175.091 174.900 0.020 0.000 0.984 148 G CA 0.172 45.285 45.100 0.022 0.000 0.660 148 G HN 0.536 nan 8.290 nan 0.000 0.525 149 S N -1.493 114.220 115.700 0.022 0.000 2.595 149 S HA 0.577 4.685 4.470 -0.604 0.000 0.270 149 S C -0.744 173.868 174.600 0.019 0.000 1.145 149 S CA -0.807 57.405 58.200 0.020 0.000 0.825 149 S CB 1.608 64.822 63.200 0.024 0.000 1.107 149 S HN 0.324 nan 8.310 nan 0.000 0.461 150 E N 0.639 120.847 120.200 0.015 0.000 2.481 150 E HA 0.214 4.202 4.350 -0.604 0.000 0.263 150 E C -0.502 176.109 176.600 0.018 0.000 0.992 150 E CA 0.357 56.762 56.400 0.009 0.000 0.938 150 E CB 0.680 30.384 29.700 0.008 0.000 0.933 150 E HN 0.500 nan 8.360 nan 0.000 0.453 151 V N 5.367 125.281 119.914 -0.000 0.000 2.459 151 V HA 0.222 3.980 4.120 -0.604 0.000 0.295 151 V C -2.061 174.034 176.094 0.001 0.000 1.029 151 V CA -1.870 60.436 62.300 0.010 0.000 0.874 151 V CB 1.679 33.457 31.823 -0.076 0.000 0.985 151 V HN 0.564 nan 8.190 nan 0.000 0.438 152 P HA 0.037 nan 4.420 nan 0.000 0.263 152 P C 0.691 178.000 177.300 0.015 0.000 1.247 152 P CA -0.042 63.085 63.100 0.045 0.000 0.876 152 P CB 1.060 32.814 31.700 0.090 0.000 0.928 153 L N 5.180 126.386 121.223 -0.029 0.000 2.043 153 L HA -0.192 3.785 4.340 -0.604 0.000 0.212 153 L C 2.028 178.896 176.870 -0.003 0.000 1.075 153 L CA 1.774 56.580 54.840 -0.057 0.000 0.752 153 L CB -0.981 41.028 42.059 -0.083 0.000 0.891 153 L HN 0.260 nan 8.230 nan 0.000 0.432 154 L N -1.312 119.916 121.223 0.008 0.000 2.141 154 L HA -0.136 3.841 4.340 -0.604 0.000 0.209 154 L C 2.454 179.413 176.870 0.149 0.000 1.094 154 L CA 1.727 56.600 54.840 0.054 0.000 0.763 154 L CB -1.038 41.021 42.059 0.001 0.000 0.908 154 L HN 0.336 nan 8.230 nan 0.000 0.437 155 S N -0.834 114.946 115.700 0.134 0.000 2.383 155 S HA -0.114 3.994 4.470 -0.604 0.000 0.227 155 S C 2.042 176.792 174.600 0.250 0.000 1.026 155 S CA 1.147 59.467 58.200 0.200 0.000 0.981 155 S CB -0.054 63.298 63.200 0.253 0.000 0.818 155 S HN 0.324 nan 8.310 nan 0.000 0.472 156 V N 1.206 121.202 119.914 0.137 0.000 2.358 156 V HA -0.125 3.633 4.120 -0.604 0.000 0.246 156 V C 1.828 177.955 176.094 0.054 0.000 1.047 156 V CA 1.629 63.917 62.300 -0.020 0.000 1.035 156 V CB -0.757 30.911 31.823 -0.257 0.000 0.658 156 V HN 0.504 nan 8.190 nan 0.000 0.452 157 F N 1.519 121.439 119.950 -0.050 0.000 2.075 157 F HA -0.207 3.936 4.527 -0.639 0.000 0.297 157 F C 2.678 178.476 175.800 -0.003 0.000 1.113 157 F CA 2.338 60.315 58.000 -0.040 0.000 1.218 157 F CB -0.376 38.600 39.000 -0.041 0.000 0.984 157 F HN -0.081 nan 8.300 nan 0.000 0.472 158 R N -0.133 120.441 120.500 0.124 0.000 2.103 158 R HA -0.204 3.773 4.340 -0.604 0.000 0.242 158 R C 2.604 178.867 176.300 -0.062 0.000 1.142 158 R CA 1.717 57.818 56.100 0.001 0.000 0.960 158 R CB -0.762 29.603 30.300 0.108 0.000 0.858 158 R HN 0.440 nan 8.270 nan 0.000 0.439 159 S N 0.196 115.911 115.700 0.024 0.000 2.348 159 S HA -0.147 3.961 4.470 -0.604 0.000 0.221 159 S C 1.895 176.476 174.600 -0.032 0.000 1.033 159 S CA 1.280 59.506 58.200 0.044 0.000 1.010 159 S CB -0.329 62.992 63.200 0.201 0.000 0.891 159 S HN 0.362 nan 8.310 nan 0.000 0.442 160 L N 1.842 123.016 121.223 -0.081 0.000 2.017 160 L HA 0.013 3.991 4.340 -0.604 0.000 0.208 160 L C 2.095 178.852 176.870 -0.187 0.000 1.073 160 L CA 1.735 56.502 54.840 -0.122 0.000 0.745 160 L CB -0.784 41.194 42.059 -0.136 0.000 0.894 160 L HN 0.329 nan 8.230 nan 0.000 0.432 161 I N -0.561 119.803 120.570 -0.343 0.000 2.286 161 I HA -0.254 3.553 4.170 -0.604 0.000 0.248 161 I C 2.356 178.364 176.117 -0.181 0.000 1.115 161 I CA 1.585 62.679 61.300 -0.343 0.000 1.392 161 I CB -1.855 35.789 38.000 -0.593 0.000 1.065 161 I HN 0.304 nan 8.210 nan 0.000 0.418 162 T N 1.320 115.790 114.554 -0.140 0.000 2.788 162 T HA -0.115 3.872 4.350 -0.604 0.000 0.268 162 T C 1.750 176.427 174.700 -0.037 0.000 1.044 162 T CA 1.197 63.257 62.100 -0.066 0.000 1.139 162 T CB -0.162 68.680 68.868 -0.042 0.000 0.867 162 T HN 0.296 nan 8.240 nan 0.000 0.454 163 N N 1.127 119.803 118.700 -0.040 0.000 2.216 163 N HA 0.080 4.457 4.740 -0.604 0.000 0.183 163 N C 1.904 177.409 175.510 -0.009 0.000 1.017 163 N CA 0.729 53.769 53.050 -0.016 0.000 0.861 163 N CB -0.362 38.118 38.487 -0.012 0.000 0.986 163 N HN 0.347 nan 8.380 nan 0.000 0.428 164 L N 0.671 121.872 121.223 -0.036 0.000 2.083 164 L HA -0.171 3.807 4.340 -0.604 0.000 0.209 164 L C 2.057 178.945 176.870 0.029 0.000 1.083 164 L CA 1.151 55.976 54.840 -0.025 0.000 0.752 164 L CB -0.410 41.600 42.059 -0.082 0.000 0.899 164 L HN 0.071 nan 8.230 nan 0.000 0.433 165 D N 0.043 120.454 120.400 0.017 0.000 2.097 165 D HA -0.227 4.051 4.640 -0.604 0.000 0.195 165 D C 2.346 178.713 176.300 0.113 0.000 0.989 165 D CA 1.196 55.241 54.000 0.076 0.000 0.827 165 D CB 0.075 40.895 40.800 0.034 0.000 0.966 165 D HN 0.029 nan 8.370 nan 0.000 0.456 166 R N -0.243 120.296 120.500 0.065 0.000 2.073 166 R HA -0.082 3.896 4.340 -0.604 0.000 0.234 166 R C 2.465 178.814 176.300 0.082 0.000 1.134 166 R CA 1.007 57.143 56.100 0.060 0.000 0.952 166 R CB -0.334 29.986 30.300 0.035 0.000 0.850 166 R HN 0.266 nan 8.270 nan 0.000 0.433 167 L N -0.396 120.880 121.223 0.089 0.000 2.083 167 L HA -0.219 3.758 4.340 -0.604 0.000 0.209 167 L C 2.431 179.409 176.870 0.181 0.000 1.083 167 L CA 1.277 56.181 54.840 0.108 0.000 0.752 167 L CB -0.610 41.495 42.059 0.077 0.000 0.899 167 L HN 0.276 nan 8.230 nan 0.000 0.433 168 Y N 0.653 120.983 120.300 0.051 0.000 2.163 168 Y HA -0.212 3.980 4.550 -0.597 0.000 0.288 168 Y C 2.335 178.325 175.900 0.150 0.000 1.136 168 Y CA 1.363 59.519 58.100 0.092 0.000 1.147 168 Y CB -0.255 38.227 38.460 0.037 0.000 0.987 168 Y HN -0.015 nan 8.280 nan 0.000 0.509 169 L N -0.020 121.233 121.223 0.050 0.000 2.046 169 L HA -0.275 3.703 4.340 -0.604 0.000 0.208 169 L C 2.085 178.933 176.870 -0.037 0.000 1.077 169 L CA 1.474 56.286 54.840 -0.048 0.000 0.747 169 L CB -0.681 41.389 42.059 0.019 0.000 0.896 169 L HN 0.242 nan 8.230 nan 0.000 0.432 170 N N -0.072 118.647 118.700 0.031 0.000 2.166 170 N HA -0.210 4.168 4.740 -0.604 0.000 0.186 170 N C 1.659 177.199 175.510 0.051 0.000 1.019 170 N CA 1.167 54.238 53.050 0.036 0.000 0.856 170 N CB -0.431 38.093 38.487 0.060 0.000 0.993 170 N HN 0.215 nan 8.380 nan 0.000 0.426 171 F N 1.663 121.571 119.950 -0.071 0.000 2.134 171 F HA -0.033 4.135 4.527 -0.599 0.000 0.299 171 F C 1.955 177.680 175.800 -0.125 0.000 1.097 171 F CA 1.013 58.972 58.000 -0.068 0.000 1.264 171 F CB -0.328 38.652 39.000 -0.033 0.000 1.001 171 F HN -0.060 nan 8.300 nan 0.000 0.479 172 L N -0.042 121.053 121.223 -0.213 0.000 2.083 172 L HA -0.227 3.751 4.340 -0.604 0.000 0.209 172 L C 2.414 179.142 176.870 -0.238 0.000 1.083 172 L CA 1.538 56.194 54.840 -0.306 0.000 0.752 172 L CB -0.666 41.217 42.059 -0.294 0.000 0.899 172 L HN 0.101 nan 8.230 nan 0.000 0.433 173 K N -0.456 119.847 120.400 -0.161 0.000 1.991 173 K HA -0.062 3.895 4.320 -0.604 0.000 0.207 173 K C 0.892 177.413 176.600 -0.132 0.000 1.045 173 K CA 0.865 57.082 56.287 -0.117 0.000 0.937 173 K CB 0.019 32.477 32.500 -0.069 0.000 0.720 173 K HN 0.069 nan 8.250 nan 0.000 0.438 174 N N -0.022 118.601 118.700 -0.129 0.000 2.648 174 N HA 0.118 4.496 4.740 -0.604 0.000 0.261 174 N C -2.523 172.904 175.510 -0.138 0.000 1.138 174 N CA -1.681 51.296 53.050 -0.121 0.000 0.804 174 N CB 1.452 39.903 38.487 -0.061 0.000 1.237 174 N HN -0.137 nan 8.380 nan 0.000 0.532 175 P HA -0.058 nan 4.420 nan 0.000 0.236 175 P C 0.972 178.281 177.300 0.015 0.000 1.172 175 P CA 0.556 63.456 63.100 -0.333 0.000 0.759 175 P CB 0.305 31.577 31.700 -0.714 0.000 0.843 176 M N -1.019 118.579 119.600 -0.002 0.000 2.501 176 M HA 0.025 4.143 4.480 -0.604 0.000 0.261 176 M C 1.324 177.656 176.300 0.053 0.000 1.129 176 M CA 0.791 56.109 55.300 0.031 0.000 1.126 176 M CB -1.017 31.576 32.600 -0.010 0.000 1.359 176 M HN -0.086 nan 8.290 nan 0.000 0.471 177 D N 0.974 121.408 120.400 0.056 0.000 2.117 177 D HA -0.142 4.136 4.640 -0.604 0.000 0.197 177 D C 1.925 178.268 176.300 0.073 0.000 0.987 177 D CA 1.086 55.118 54.000 0.053 0.000 0.829 177 D CB -0.133 40.696 40.800 0.048 0.000 0.961 177 D HN 0.271 nan 8.370 nan 0.000 0.460 178 I N 1.143 121.795 120.570 0.136 0.000 2.335 178 I HA -0.240 3.568 4.170 -0.604 0.000 0.251 178 I C 2.192 178.346 176.117 0.061 0.000 1.129 178 I CA 0.938 62.316 61.300 0.130 0.000 1.402 178 I CB -0.165 37.969 38.000 0.225 0.000 1.069 178 I HN -0.040 nan 8.210 nan 0.000 0.424 179 L N 0.257 121.526 121.223 0.077 0.000 2.042 179 L HA -0.247 3.731 4.340 -0.604 0.000 0.210 179 L C 2.255 179.089 176.870 -0.060 0.000 1.076 179 L CA 1.465 56.304 54.840 -0.000 0.000 0.749 179 L CB -0.904 41.183 42.059 0.046 0.000 0.893 179 L HN 0.339 nan 8.230 nan 0.000 0.432 180 N N -0.007 118.678 118.700 -0.025 0.000 2.216 180 N HA -0.102 4.276 4.740 -0.604 0.000 0.183 180 N C 1.963 177.447 175.510 -0.042 0.000 1.017 180 N CA 1.092 54.122 53.050 -0.032 0.000 0.861 180 N CB -0.155 38.323 38.487 -0.015 0.000 0.986 180 N HN 0.327 nan 8.380 nan 0.000 0.428 181 L N 0.547 121.749 121.223 -0.034 0.000 2.083 181 L HA -0.098 3.879 4.340 -0.604 0.000 0.209 181 L C 2.248 179.074 176.870 -0.073 0.000 1.083 181 L CA 0.685 55.504 54.840 -0.035 0.000 0.752 181 L CB -0.380 41.672 42.059 -0.011 0.000 0.899 181 L HN -0.051 nan 8.230 nan 0.000 0.433 182 V N -0.261 119.570 119.914 -0.138 0.000 2.307 182 V HA -0.240 3.517 4.120 -0.604 0.000 0.245 182 V C 2.590 178.585 176.094 -0.165 0.000 1.045 182 V CA 1.614 63.772 62.300 -0.236 0.000 1.024 182 V CB -0.601 30.869 31.823 -0.589 0.000 0.651 182 V HN 0.399 nan 8.190 nan 0.000 0.449 183 R N 0.255 120.674 120.500 -0.135 0.000 2.105 183 R HA -0.158 3.819 4.340 -0.604 0.000 0.239 183 R C 1.764 178.033 176.300 -0.053 0.000 1.135 183 R CA 1.671 57.721 56.100 -0.082 0.000 0.967 183 R CB -0.383 29.879 30.300 -0.063 0.000 0.861 183 R HN 0.535 nan 8.270 nan 0.000 0.442 184 D N -0.341 120.031 120.400 -0.047 0.000 2.349 184 D HA -0.013 4.265 4.640 -0.604 0.000 0.224 184 D C 0.585 176.869 176.300 -0.027 0.000 1.029 184 D CA 0.653 54.635 54.000 -0.031 0.000 0.879 184 D CB 0.090 40.875 40.800 -0.024 0.000 0.906 184 D HN 0.204 nan 8.370 nan 0.000 0.528 185 N N 0.153 118.831 118.700 -0.036 0.000 2.194 185 N HA 0.097 4.475 4.740 -0.604 0.000 0.231 185 N C 0.228 175.727 175.510 -0.019 0.000 1.247 185 N CA -0.005 53.029 53.050 -0.027 0.000 0.884 185 N CB 1.300 39.770 38.487 -0.028 0.000 1.146 185 N HN 0.294 nan 8.380 nan 0.000 0.516 186 M N -0.792 118.799 119.600 -0.015 0.000 2.598 186 M HA 0.536 4.654 4.480 -0.604 0.000 0.317 186 M C -0.492 175.827 176.300 0.032 0.000 1.201 186 M CA -0.590 54.722 55.300 0.020 0.000 0.971 186 M CB 1.399 34.018 32.600 0.032 0.000 1.657 186 M HN -0.257 nan 8.290 nan 0.000 0.470 187 I N 3.187 123.797 120.570 0.068 0.000 2.505 187 I HA 0.196 4.004 4.170 -0.604 0.000 0.287 187 I C -0.672 175.467 176.117 0.038 0.000 1.104 187 I CA 0.136 61.475 61.300 0.065 0.000 1.387 187 I CB -0.003 38.072 38.000 0.126 0.000 1.404 187 I HN 0.559 nan 8.210 nan 0.000 0.528 188 L N 4.977 126.207 121.223 0.011 0.000 2.333 188 L HA 0.653 4.630 4.340 -0.604 0.000 0.263 188 L C 0.969 177.823 176.870 -0.028 0.000 1.014 188 L CA -0.616 54.215 54.840 -0.014 0.000 0.820 188 L CB 1.888 43.939 42.059 -0.013 0.000 1.352 188 L HN 0.772 nan 8.230 nan 0.000 0.421 189 G N 0.899 109.674 108.800 -0.041 0.000 2.176 189 G HA2 -0.223 3.374 3.960 -0.604 0.000 0.253 189 G HA3 -0.223 3.374 3.960 -0.604 0.000 0.253 189 G C -0.006 174.853 174.900 -0.068 0.000 0.979 189 G CA 0.087 45.162 45.100 -0.042 0.000 0.641 189 G HN 0.665 nan 8.290 nan 0.000 0.530 190 V N -1.617 118.228 119.914 -0.115 0.000 2.686 190 V HA 0.775 4.533 4.120 -0.604 0.000 0.295 190 V C 0.805 176.804 176.094 -0.158 0.000 1.057 190 V CA -0.817 61.370 62.300 -0.188 0.000 1.012 190 V CB 1.501 33.094 31.823 -0.384 0.000 1.006 190 V HN 0.501 nan 8.190 nan 0.000 0.477 191 R N 2.441 122.865 120.500 -0.127 0.000 2.390 191 R HA 0.654 4.632 4.340 -0.604 0.000 0.291 191 R C -0.542 175.732 176.300 -0.044 0.000 1.070 191 R CA -0.100 55.964 56.100 -0.061 0.000 1.014 191 R CB 1.312 31.593 30.300 -0.033 0.000 1.007 191 R HN 1.047 nan 8.270 nan 0.000 0.466 192 V N 0.059 119.977 119.914 0.005 0.000 3.040 192 V HA 0.601 4.358 4.120 -0.604 0.000 0.312 192 V C -1.086 175.011 176.094 0.006 0.000 1.115 192 V CA -1.094 61.243 62.300 0.061 0.000 0.998 192 V CB 2.122 34.011 31.823 0.109 0.000 1.042 192 V HN 0.721 nan 8.190 nan 0.000 0.433 193 K N 1.902 122.301 120.400 -0.001 0.000 2.323 193 K HA 0.692 4.650 4.320 -0.604 0.000 0.259 193 K C -1.781 174.712 176.600 -0.178 0.000 0.947 193 K CA -0.791 55.440 56.287 -0.094 0.000 0.819 193 K CB 1.776 34.257 32.500 -0.033 0.000 1.109 193 K HN 0.689 nan 8.250 nan 0.000 0.429 194 I N 5.285 125.607 120.570 -0.413 0.000 2.330 194 I HA 0.265 4.072 4.170 -0.604 0.000 0.289 194 I C -0.141 175.817 176.117 -0.265 0.000 1.001 194 I CA -0.235 60.804 61.300 -0.434 0.000 1.193 194 I CB 0.985 38.429 38.000 -0.926 0.000 1.345 194 I HN 0.403 nan 8.210 nan 0.000 0.461 195 L N 5.311 126.460 121.223 -0.123 0.000 2.400 195 L HA 0.917 4.895 4.340 -0.604 0.000 0.264 195 L C 1.010 177.862 176.870 -0.029 0.000 1.061 195 L CA -0.416 54.387 54.840 -0.062 0.000 0.799 195 L CB 1.031 43.069 42.059 -0.036 0.000 1.240 195 L HN 0.804 nan 8.230 nan 0.000 0.461 196 G N 0.876 109.670 108.800 -0.009 0.000 2.451 196 G HA2 -0.198 3.400 3.960 -0.604 0.000 0.208 196 G HA3 -0.198 3.400 3.960 -0.604 0.000 0.208 196 G C -1.119 173.795 174.900 0.024 0.000 1.248 196 G CA -0.686 44.418 45.100 0.007 0.000 0.989 196 G HN 0.584 nan 8.290 nan 0.000 0.559 197 D N 1.136 121.556 120.400 0.034 0.000 2.424 197 D HA 0.495 4.772 4.640 -0.604 0.000 0.244 197 D C 1.131 177.476 176.300 0.076 0.000 1.134 197 D CA 2.090 56.117 54.000 0.046 0.000 0.881 197 D CB 0.570 41.394 40.800 0.040 0.000 1.191 197 D HN 1.969 nan 8.370 nan 0.000 0.445 198 G N 2.256 111.107 108.800 0.084 0.000 2.272 198 G HA2 -0.282 3.316 3.960 -0.604 0.000 0.280 198 G HA3 -0.282 3.316 3.960 -0.604 0.000 0.280 198 G C 0.424 175.452 174.900 0.213 0.000 1.067 198 G CA 0.356 45.535 45.100 0.131 0.000 0.902 198 G HN 0.593 nan 8.290 nan 0.000 0.500 199 S N -0.486 115.293 115.700 0.131 0.000 2.558 199 S HA 0.626 4.734 4.470 -0.604 0.000 0.291 199 S C 0.158 174.879 174.600 0.201 0.000 1.306 199 S CA 0.866 59.117 58.200 0.084 0.000 1.056 199 S CB 0.089 63.307 63.200 0.030 0.000 0.836 199 S HN 1.776 nan 8.310 nan 0.000 0.504 200 F N 0.846 120.810 119.950 0.023 0.000 2.741 200 F HA 0.700 4.865 4.527 -0.603 0.000 0.311 200 F C -1.062 174.751 175.800 0.022 0.000 1.149 200 F CA -1.077 56.934 58.000 0.019 0.000 0.930 200 F CB 0.958 39.967 39.000 0.015 0.000 1.312 200 F HN 0.479 nan 8.300 nan 0.000 0.450 201 E N 0.242 120.597 120.200 0.257 0.000 2.277 201 E HA 0.780 4.768 4.350 -0.604 0.000 0.266 201 E C -0.588 176.165 176.600 0.255 0.000 0.901 201 E CA -1.177 55.302 56.400 0.132 0.000 0.782 201 E CB 2.419 32.164 29.700 0.075 0.000 1.228 201 E HN 1.139 nan 8.360 nan 0.000 0.424 202 G N 1.242 110.135 108.800 0.156 0.000 2.349 202 G HA2 0.254 3.852 3.960 -0.604 0.000 0.294 202 G HA3 0.254 3.852 3.960 -0.604 0.000 0.294 202 G C -1.612 173.331 174.900 0.071 0.000 1.380 202 G CA -0.799 44.386 45.100 0.142 0.000 0.811 202 G HN 0.319 nan 8.290 nan 0.000 0.519 203 I N 1.569 122.166 120.570 0.044 0.000 2.315 203 I HA 0.466 4.274 4.170 -0.604 0.000 0.291 203 I C 1.025 177.141 176.117 -0.003 0.000 1.006 203 I CA -0.562 60.740 61.300 0.004 0.000 1.265 203 I CB 1.001 38.997 38.000 -0.007 0.000 1.387 203 I HN 0.692 nan 8.210 nan 0.000 0.475 204 A N 6.338 129.142 122.820 -0.027 0.000 2.444 204 A HA 0.201 4.159 4.320 -0.604 0.000 0.287 204 A C 1.094 178.650 177.584 -0.047 0.000 1.195 204 A CA -0.288 51.723 52.037 -0.043 0.000 0.858 204 A CB -0.288 18.683 19.000 -0.049 0.000 1.117 204 A HN 0.844 nan 8.150 nan 0.000 0.521 205 E N 1.514 121.687 120.200 -0.044 0.000 2.460 205 E HA 0.288 4.275 4.350 -0.604 0.000 0.200 205 E C 0.032 176.608 176.600 -0.041 0.000 1.011 205 E CA 0.276 56.654 56.400 -0.037 0.000 0.912 205 E CB 0.352 30.036 29.700 -0.027 0.000 0.953 205 E HN 0.557 nan 8.360 nan 0.000 0.494 206 D N -0.101 120.264 120.400 -0.059 0.000 2.896 206 D HA 0.186 4.463 4.640 -0.604 0.000 0.326 206 D C -1.662 174.593 176.300 -0.075 0.000 1.348 206 D CA -0.530 53.438 54.000 -0.054 0.000 0.746 206 D CB 0.659 41.437 40.800 -0.037 0.000 1.307 206 D HN 0.177 nan 8.370 nan 0.000 0.447 207 I N -1.117 119.428 120.570 -0.042 0.000 2.740 207 I HA 0.739 4.547 4.170 -0.604 0.000 0.303 207 I C -0.435 175.702 176.117 0.033 0.000 1.044 207 I CA -0.882 60.417 61.300 -0.001 0.000 1.064 207 I CB 1.933 39.983 38.000 0.084 0.000 1.249 207 I HN 0.327 nan 8.210 nan 0.000 0.433 208 D N 2.188 122.635 120.400 0.078 0.000 2.511 208 D HA 0.153 4.431 4.640 -0.604 0.000 0.276 208 D C 0.296 176.619 176.300 0.037 0.000 1.220 208 D CA -0.299 53.731 54.000 0.051 0.000 1.077 208 D CB 0.434 41.286 40.800 0.087 0.000 1.126 208 D HN 0.533 nan 8.370 nan 0.000 0.583 209 D N -1.310 119.020 120.400 -0.117 0.000 2.350 209 D HA -0.050 4.228 4.640 -0.604 0.000 0.216 209 D C 1.023 177.192 176.300 -0.219 0.000 0.968 209 D CA 0.630 54.504 54.000 -0.210 0.000 0.894 209 D CB -0.170 40.403 40.800 -0.378 0.000 0.909 209 D HN 0.283 nan 8.370 nan 0.000 0.520 210 F N -0.199 119.847 119.950 0.159 0.000 2.765 210 F HA 0.258 4.422 4.527 -0.605 0.000 0.302 210 F C 2.026 177.976 175.800 0.249 0.000 1.111 210 F CA 0.185 58.289 58.000 0.172 0.000 1.359 210 F CB 0.134 39.216 39.000 0.137 0.000 1.097 210 F HN 0.003 nan 8.300 nan 0.000 0.577 211 G N 0.571 109.651 108.800 0.467 0.000 2.176 211 G HA2 -0.295 3.303 3.960 -0.604 0.000 0.253 211 G HA3 -0.295 3.303 3.960 -0.604 0.000 0.253 211 G C 0.537 175.840 174.900 0.672 0.000 0.979 211 G CA -0.483 45.017 45.100 0.667 0.000 0.641 211 G HN 0.307 nan 8.290 nan 0.000 0.530 212 R N -0.310 120.461 120.500 0.451 0.000 2.537 212 R HA 0.399 4.377 4.340 -0.604 0.000 0.280 212 R C 0.352 176.664 176.300 0.020 0.000 1.058 212 R CA -0.566 55.726 56.100 0.321 0.000 1.057 212 R CB 0.699 31.151 30.300 0.253 0.000 0.973 212 R HN 0.218 nan 8.270 nan 0.000 0.438 213 L N 4.881 125.849 121.223 -0.426 0.000 2.360 213 L HA 0.206 4.184 4.340 -0.604 0.000 0.276 213 L C -0.519 176.176 176.870 -0.291 0.000 1.121 213 L CA 0.359 54.771 54.840 -0.714 0.000 0.845 213 L CB 0.560 41.746 42.059 -1.455 0.000 1.143 213 L HN 0.450 nan 8.230 nan 0.000 0.452 214 I N 6.380 126.843 120.570 -0.178 0.000 2.325 214 I HA 0.283 4.090 4.170 -0.604 0.000 0.291 214 I C -0.307 175.776 176.117 -0.057 0.000 1.019 214 I CA -0.156 61.098 61.300 -0.077 0.000 1.302 214 I CB 0.782 38.754 38.000 -0.045 0.000 1.401 214 I HN 0.366 nan 8.210 nan 0.000 0.485 215 I N 6.563 127.133 120.570 -0.000 0.000 2.404 215 I HA 0.367 4.175 4.170 -0.604 0.000 0.293 215 I C 0.102 176.241 176.117 0.037 0.000 0.992 215 I CA -0.586 60.749 61.300 0.059 0.000 1.149 215 I CB 1.594 39.736 38.000 0.235 0.000 1.315 215 I HN 0.605 nan 8.210 nan 0.000 0.446 216 R N 5.809 126.327 120.500 0.030 0.000 2.215 216 R HA 0.503 4.481 4.340 -0.604 0.000 0.337 216 R C -1.006 175.312 176.300 0.030 0.000 1.010 216 R CA -0.699 55.407 56.100 0.010 0.000 0.871 216 R CB 0.674 30.973 30.300 -0.001 0.000 1.134 216 R HN 0.381 nan 8.270 nan 0.000 0.477 217 L N 2.992 124.223 121.223 0.013 0.000 2.466 217 L HA 0.069 4.047 4.340 -0.604 0.000 0.257 217 L C 1.313 178.194 176.870 0.019 0.000 1.189 217 L CA 0.341 55.202 54.840 0.035 0.000 0.813 217 L CB 0.767 42.817 42.059 -0.015 0.000 1.118 217 L HN 0.612 nan 8.230 nan 0.000 0.471 218 D N -0.470 119.948 120.400 0.030 0.000 2.221 218 D HA -0.149 4.129 4.640 -0.604 0.000 0.204 218 D C 1.846 178.149 176.300 0.005 0.000 0.982 218 D CA 1.588 55.598 54.000 0.017 0.000 0.857 218 D CB -0.017 40.797 40.800 0.022 0.000 0.934 218 D HN 0.671 nan 8.370 nan 0.000 0.475 219 S N -1.168 114.531 115.700 -0.001 0.000 2.607 219 S HA 0.222 4.330 4.470 -0.604 0.000 0.224 219 S C 1.814 176.404 174.600 -0.017 0.000 0.969 219 S CA 0.676 58.870 58.200 -0.010 0.000 0.927 219 S CB 0.246 63.436 63.200 -0.017 0.000 0.772 219 S HN 0.337 nan 8.310 nan 0.000 0.533 220 G N 0.770 109.560 108.800 -0.017 0.000 2.225 220 G HA2 -0.301 3.297 3.960 -0.604 0.000 0.254 220 G HA3 -0.301 3.297 3.960 -0.604 0.000 0.254 220 G C -0.071 174.810 174.900 -0.032 0.000 0.988 220 G CA 0.250 45.339 45.100 -0.020 0.000 0.625 220 G HN 0.623 nan 8.290 nan 0.000 0.527 221 E N 0.104 120.277 120.200 -0.046 0.000 2.418 221 E HA 0.388 4.376 4.350 -0.604 0.000 0.261 221 E C -0.282 176.270 176.600 -0.081 0.000 1.070 221 E CA 0.135 56.494 56.400 -0.068 0.000 0.931 221 E CB 0.860 30.502 29.700 -0.096 0.000 0.954 221 E HN 0.165 nan 8.360 nan 0.000 0.439 222 V N 3.931 123.795 119.914 -0.085 0.000 2.540 222 V HA 0.349 4.107 4.120 -0.604 0.000 0.302 222 V C -0.411 175.617 176.094 -0.110 0.000 1.035 222 V CA -0.524 61.729 62.300 -0.080 0.000 0.873 222 V CB 1.867 33.664 31.823 -0.044 0.000 0.992 222 V HN 0.588 nan 8.190 nan 0.000 0.428 223 K N 3.494 123.818 120.400 -0.126 0.000 2.426 223 K HA 0.633 4.591 4.320 -0.604 0.000 0.251 223 K C -1.097 175.495 176.600 -0.014 0.000 0.941 223 K CA -0.903 55.306 56.287 -0.131 0.000 0.808 223 K CB 2.623 34.894 32.500 -0.382 0.000 1.265 223 K HN 0.522 nan 8.250 nan 0.000 0.432 224 K N 1.654 122.067 120.400 0.021 0.000 2.206 224 K HA 0.409 4.367 4.320 -0.604 0.000 0.264 224 K C -0.876 175.778 176.600 0.091 0.000 0.967 224 K CA -0.822 55.493 56.287 0.047 0.000 0.844 224 K CB 2.034 34.574 32.500 0.066 0.000 1.099 224 K HN 0.160 nan 8.250 nan 0.000 0.441 225 V N 4.731 124.676 119.914 0.052 0.000 2.427 225 V HA 0.355 4.113 4.120 -0.604 0.000 0.286 225 V C 0.029 176.261 176.094 0.230 0.000 1.034 225 V CA -0.739 61.627 62.300 0.109 0.000 0.893 225 V CB 1.236 33.066 31.823 0.012 0.000 0.982 225 V HN 0.634 nan 8.190 nan 0.000 0.452 226 I N 4.466 125.216 120.570 0.299 0.000 2.336 226 I HA 0.285 4.093 4.170 -0.604 0.000 0.292 226 I C -0.449 175.947 176.117 0.465 0.000 0.991 226 I CA -0.749 60.772 61.300 0.367 0.000 1.227 226 I CB 1.158 39.282 38.000 0.205 0.000 1.366 226 I HN 0.584 nan 8.210 nan 0.000 0.466 227 Y N 5.676 126.212 120.300 0.394 0.000 2.632 227 Y HA 0.258 4.445 4.550 -0.605 0.000 0.329 227 Y C 1.248 177.183 175.900 0.059 0.000 1.174 227 Y CA 1.103 59.289 58.100 0.143 0.000 1.469 227 Y CB 0.443 38.774 38.460 -0.216 0.000 1.242 227 Y HN 0.830 nan 8.280 nan 0.000 0.540 228 G N 4.118 112.654 108.800 -0.441 0.000 2.217 228 G HA2 -0.338 3.260 3.960 -0.604 0.000 0.246 228 G HA3 -0.338 3.260 3.960 -0.604 0.000 0.246 228 G C 0.853 175.672 174.900 -0.135 0.000 0.990 228 G CA 0.517 45.382 45.100 -0.391 0.000 0.627 228 G HN 0.602 nan 8.290 nan 0.000 0.522 229 D N -0.354 120.033 120.400 -0.022 0.000 2.183 229 D HA 0.310 4.588 4.640 -0.604 0.000 0.205 229 D C 1.508 177.823 176.300 0.025 0.000 0.962 229 D CA 1.714 55.727 54.000 0.021 0.000 0.849 229 D CB 0.486 41.329 40.800 0.073 0.000 0.978 229 D HN 1.086 nan 8.370 nan 0.000 0.488 230 V N -3.237 116.704 119.914 0.046 0.000 3.160 230 V HA 0.664 4.421 4.120 -0.604 0.000 0.310 230 V C -0.278 175.835 176.094 0.031 0.000 1.181 230 V CA -1.044 61.279 62.300 0.038 0.000 1.047 230 V CB 2.039 33.897 31.823 0.059 0.000 1.068 230 V HN -0.238 nan 8.190 nan 0.000 0.441 231 S N 1.861 117.567 115.700 0.010 0.000 2.525 231 S HA 0.748 4.856 4.470 -0.604 0.000 0.278 231 S C -0.526 174.087 174.600 0.023 0.000 1.234 231 S CA -0.442 57.765 58.200 0.011 0.000 1.058 231 S CB 1.056 64.251 63.200 -0.009 0.000 0.983 231 S HN 0.892 nan 8.310 nan 0.000 0.495 232 L N 3.513 124.774 121.223 0.062 0.000 2.362 232 L HA 0.731 4.709 4.340 -0.604 0.000 0.271 232 L C -1.100 175.807 176.870 0.063 0.000 1.002 232 L CA -0.620 54.270 54.840 0.084 0.000 0.818 232 L CB 1.028 43.208 42.059 0.202 0.000 1.298 232 L HN 0.487 nan 8.230 nan 0.000 0.420 233 R N 3.936 124.485 120.500 0.082 0.000 2.604 233 R HA 0.441 4.419 4.340 -0.604 0.000 0.281 233 R C -1.384 175.068 176.300 0.254 0.000 1.020 233 R CA -0.690 55.458 56.100 0.081 0.000 0.899 233 R CB 1.798 32.121 30.300 0.039 0.000 1.205 233 R HN 0.407 nan 8.270 nan 0.000 0.450 234 F N 2.043 122.017 119.950 0.040 0.000 2.429 234 F HA 0.293 4.458 4.527 -0.603 0.000 0.348 234 F C 0.780 176.585 175.800 0.010 0.000 1.109 234 F CA -0.535 57.485 58.000 0.033 0.000 1.232 234 F CB 0.255 39.283 39.000 0.047 0.000 1.157 234 F HN 0.193 nan 8.300 nan 0.000 0.564 235 L N 0.000 121.320 121.223 0.161 0.000 2.949 235 L HA 0.000 3.978 4.340 -0.604 0.000 0.249 235 L CA 0.000 54.884 54.840 0.074 0.000 0.813 235 L CB 0.000 42.084 42.059 0.041 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502