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 2dkg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLGLKTSIIG RRVIYFQEIT STNEFAKTSY LEEGTVIVAD KQTMGHGRLN DATA SEQUENCE RKWESPEGGL WLSIVLSPKV PQKDLPKIVF LGAVGVVETL KEFSIDGRIK DATA SEQUENCE WPNDVLVNYK KIAGVLVEGK GDKIVLGIGL NVNNKVPNGA TSMKLELGSE DATA SEQUENCE VPLLSVFRSL ITNLDRLYLN FLKNPMDILN LVRDNMILGV RVKILGDGSF DATA SEQUENCE EGIAEDIDDF GRLIIRLDSG EVKKVIYGDV SLRFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 L N 1.398 122.620 121.223 -0.003 0.000 2.375 2 L HA 0.477 4.817 4.340 -0.001 0.000 0.215 2 L C 1.393 178.283 176.870 0.033 0.000 1.108 2 L CA 0.909 55.757 54.840 0.013 0.000 0.830 2 L CB -0.280 41.799 42.059 0.033 0.000 0.959 2 L HN 0.855 nan 8.230 nan 0.000 0.457 3 G N 1.605 110.422 108.800 0.029 0.000 2.323 3 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.292 3 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.292 3 G C 0.144 175.069 174.900 0.041 0.000 1.040 3 G CA -0.080 45.038 45.100 0.030 0.000 0.942 3 G HN 0.231 nan 8.290 nan 0.000 0.506 4 L N -0.558 120.698 121.223 0.055 0.000 2.416 4 L HA 0.289 4.628 4.340 -0.001 0.000 0.272 4 L C 1.258 178.152 176.870 0.041 0.000 1.161 4 L CA -0.271 54.604 54.840 0.059 0.000 0.845 4 L CB 0.707 42.815 42.059 0.082 0.000 1.119 4 L HN -0.022 nan 8.230 nan 0.000 0.464 5 K N 0.983 121.403 120.400 0.032 0.000 2.373 5 K HA 0.135 4.454 4.320 -0.001 0.000 0.202 5 K C 0.540 177.155 176.600 0.025 0.000 1.025 5 K CA -0.038 56.264 56.287 0.026 0.000 1.115 5 K CB 0.163 32.676 32.500 0.021 0.000 0.858 5 K HN 0.732 nan 8.250 nan 0.000 0.525 6 T N -1.335 113.234 114.554 0.025 0.000 2.855 6 T HA 0.102 4.451 4.350 -0.001 0.000 0.314 6 T C 1.381 176.103 174.700 0.035 0.000 1.077 6 T CA -0.129 61.986 62.100 0.026 0.000 1.095 6 T CB 1.096 69.975 68.868 0.017 0.000 0.987 6 T HN -0.070 nan 8.240 nan 0.000 0.546 7 S N 0.643 116.369 115.700 0.043 0.000 2.388 7 S HA 0.158 4.627 4.470 -0.001 0.000 0.223 7 S C 1.626 176.264 174.600 0.063 0.000 1.034 7 S CA 0.344 58.574 58.200 0.049 0.000 0.963 7 S CB -0.286 62.943 63.200 0.049 0.000 0.827 7 S HN 0.709 nan 8.310 nan 0.000 0.481 8 I N -0.001 120.620 120.570 0.085 0.000 3.623 8 I HA 0.264 4.433 4.170 -0.001 0.000 0.253 8 I C -0.250 175.906 176.117 0.064 0.000 1.144 8 I CA 0.030 61.391 61.300 0.102 0.000 1.461 8 I CB 0.212 38.329 38.000 0.196 0.000 1.575 8 I HN 0.032 nan 8.210 nan 0.000 0.445 9 I N 2.725 123.325 120.570 0.051 0.000 2.494 9 I HA 0.166 4.335 4.170 -0.001 0.000 0.289 9 I C 0.964 177.078 176.117 -0.006 0.000 1.106 9 I CA 0.679 61.971 61.300 -0.014 0.000 1.369 9 I CB 0.129 38.093 38.000 -0.060 0.000 1.410 9 I HN 0.581 nan 8.210 nan 0.000 0.523 10 G N 5.094 113.902 108.800 0.014 0.000 2.168 10 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.197 10 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.197 10 G C 1.016 175.953 174.900 0.062 0.000 0.997 10 G CA -0.313 44.816 45.100 0.048 0.000 0.658 10 G HN 0.622 nan 8.290 nan 0.000 0.513 11 R N -0.318 120.212 120.500 0.050 0.000 2.120 11 R HA 0.088 4.428 4.340 -0.001 0.000 0.234 11 R C 1.198 177.532 176.300 0.055 0.000 1.123 11 R CA 1.157 57.286 56.100 0.050 0.000 0.975 11 R CB 0.018 30.345 30.300 0.045 0.000 0.866 11 R HN 0.377 nan 8.270 nan 0.000 0.446 12 R N -0.448 120.089 120.500 0.063 0.000 2.651 12 R HA 0.454 4.793 4.340 -0.001 0.000 0.278 12 R C -1.619 174.740 176.300 0.098 0.000 1.010 12 R CA -0.684 55.458 56.100 0.070 0.000 0.896 12 R CB 2.939 33.274 30.300 0.059 0.000 1.211 12 R HN -0.166 nan 8.270 nan 0.000 0.456 13 V N 4.150 124.127 119.914 0.105 0.000 2.623 13 V HA 0.462 4.582 4.120 -0.001 0.000 0.304 13 V C -0.521 175.637 176.094 0.106 0.000 1.054 13 V CA -0.662 61.722 62.300 0.139 0.000 0.882 13 V CB 2.199 34.129 31.823 0.178 0.000 1.002 13 V HN 0.611 nan 8.190 nan 0.000 0.424 14 I N 5.251 125.900 120.570 0.131 0.000 2.330 14 I HA 0.419 4.588 4.170 -0.001 0.000 0.289 14 I C -0.952 175.234 176.117 0.115 0.000 1.001 14 I CA -0.665 60.675 61.300 0.067 0.000 1.193 14 I CB 1.198 39.254 38.000 0.094 0.000 1.345 14 I HN 0.701 nan 8.210 nan 0.000 0.461 15 Y N 7.740 127.967 120.300 -0.122 0.000 2.360 15 Y HA 0.649 5.199 4.550 -0.000 0.000 0.337 15 Y C -1.613 174.185 175.900 -0.169 0.000 1.039 15 Y CA -0.767 57.300 58.100 -0.055 0.000 1.109 15 Y CB 1.097 39.491 38.460 -0.111 0.000 1.201 15 Y HN 0.305 nan 8.280 nan 0.000 0.458 16 F N 4.007 123.366 119.950 -0.985 0.000 2.532 16 F HA 0.373 4.900 4.527 -0.001 0.000 0.321 16 F C 0.999 176.162 175.800 -1.061 0.000 1.089 16 F CA -0.765 56.728 58.000 -0.845 0.000 0.926 16 F CB 2.308 41.029 39.000 -0.464 0.000 1.168 16 F HN 0.604 nan 8.300 nan 0.000 0.459 17 Q N 0.596 120.091 119.800 -0.510 0.000 2.079 17 Q HA -0.085 4.254 4.340 -0.001 0.000 0.200 17 Q C 0.126 176.075 176.000 -0.086 0.000 0.974 17 Q CA 1.337 57.006 55.803 -0.224 0.000 0.840 17 Q CB 0.417 29.127 28.738 -0.047 0.000 0.898 17 Q HN 0.689 nan 8.270 nan 0.000 0.430 18 E N -0.481 119.689 120.200 -0.049 0.000 2.356 18 E HA 0.622 4.971 4.350 -0.001 0.000 0.275 18 E C -1.773 174.795 176.600 -0.055 0.000 0.904 18 E CA -0.424 55.958 56.400 -0.030 0.000 0.757 18 E CB 1.878 31.569 29.700 -0.016 0.000 1.232 18 E HN 0.079 nan 8.360 nan 0.000 0.442 19 I N 1.538 122.031 120.570 -0.128 0.000 3.021 19 I HA 0.178 4.347 4.170 -0.001 0.000 0.305 19 I C 0.899 176.907 176.117 -0.183 0.000 1.434 19 I CA -0.283 60.873 61.300 -0.239 0.000 0.969 19 I CB 2.172 39.830 38.000 -0.569 0.000 1.328 19 I HN 0.845 nan 8.210 nan 0.000 0.486 20 T N 0.487 114.943 114.554 -0.164 0.000 2.698 20 T HA 0.058 4.407 4.350 -0.001 0.000 0.260 20 T C 0.637 175.239 174.700 -0.164 0.000 1.044 20 T CA 0.923 62.947 62.100 -0.127 0.000 1.149 20 T CB -0.162 68.669 68.868 -0.063 0.000 0.864 20 T HN 0.539 nan 8.240 nan 0.000 0.419 21 S N 0.137 115.755 115.700 -0.138 0.000 2.584 21 S HA 0.408 4.877 4.470 -0.001 0.000 0.280 21 S C 0.798 175.354 174.600 -0.073 0.000 1.162 21 S CA 0.016 58.152 58.200 -0.105 0.000 0.951 21 S CB 1.366 64.554 63.200 -0.019 0.000 1.108 21 S HN 0.528 nan 8.310 nan 0.000 0.464 22 T N 2.926 117.431 114.554 -0.081 0.000 2.867 22 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 22 T C 1.441 176.170 174.700 0.048 0.000 1.057 22 T CA 1.634 63.706 62.100 -0.047 0.000 1.136 22 T CB -0.618 68.243 68.868 -0.012 0.000 0.874 22 T HN 0.534 nan 8.240 nan 0.000 0.466 23 N N 1.219 119.939 118.700 0.033 0.000 2.120 23 N HA -0.054 4.685 4.740 -0.001 0.000 0.188 23 N C 2.079 177.613 175.510 0.040 0.000 1.024 23 N CA 1.193 54.261 53.050 0.030 0.000 0.852 23 N CB -0.213 38.284 38.487 0.017 0.000 1.003 23 N HN 0.402 nan 8.380 nan 0.000 0.424 24 E N -0.047 120.196 120.200 0.072 0.000 2.051 24 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 24 E C 1.805 178.429 176.600 0.041 0.000 0.991 24 E CA 0.605 57.037 56.400 0.054 0.000 0.799 24 E CB -0.585 29.173 29.700 0.097 0.000 0.748 24 E HN 0.392 nan 8.360 nan 0.000 0.449 25 F N 1.658 121.571 119.950 -0.063 0.000 2.126 25 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 25 F C 2.245 178.033 175.800 -0.020 0.000 1.096 25 F CA 1.647 59.612 58.000 -0.059 0.000 1.255 25 F CB -0.287 38.623 39.000 -0.150 0.000 0.997 25 F HN -0.004 nan 8.300 nan 0.000 0.479 26 A N 0.830 123.688 122.820 0.063 0.000 1.933 26 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 26 A C 2.158 179.678 177.584 -0.105 0.000 1.175 26 A CA 1.970 54.001 52.037 -0.011 0.000 0.628 26 A CB -0.786 18.244 19.000 0.051 0.000 0.814 26 A HN 0.630 nan 8.150 nan 0.000 0.444 27 K N -0.835 119.511 120.400 -0.089 0.000 2.361 27 K HA -0.005 4.314 4.320 -0.001 0.000 0.196 27 K C 1.376 177.916 176.600 -0.100 0.000 1.039 27 K CA 1.341 57.579 56.287 -0.082 0.000 1.001 27 K CB -0.391 32.075 32.500 -0.056 0.000 0.795 27 K HN 0.415 nan 8.250 nan 0.000 0.495 28 T N -1.955 112.510 114.554 -0.149 0.000 3.081 28 T HA 0.148 4.497 4.350 -0.001 0.000 0.250 28 T C 0.526 175.109 174.700 -0.194 0.000 1.100 28 T CA -0.495 61.520 62.100 -0.141 0.000 1.038 28 T CB 0.136 68.931 68.868 -0.120 0.000 0.962 28 T HN 0.017 nan 8.240 nan 0.000 0.516 29 S N 0.752 116.266 115.700 -0.310 0.000 2.537 29 S HA 0.530 4.999 4.470 -0.001 0.000 0.301 29 S C -1.335 173.184 174.600 -0.134 0.000 1.092 29 S CA -0.855 57.161 58.200 -0.307 0.000 1.048 29 S CB 1.115 63.881 63.200 -0.723 0.000 1.053 29 S HN 0.402 nan 8.310 nan 0.000 0.501 30 Y N 3.132 123.364 120.300 -0.112 0.000 2.359 30 Y HA 0.581 5.130 4.550 -0.002 0.000 0.334 30 Y C -0.990 174.895 175.900 -0.024 0.000 1.058 30 Y CA -0.284 57.784 58.100 -0.053 0.000 1.244 30 Y CB 0.003 38.447 38.460 -0.028 0.000 1.187 30 Y HN 0.492 nan 8.280 nan 0.000 0.510 31 L N 6.076 126.832 121.223 -0.778 0.000 2.445 31 L HA 0.377 4.716 4.340 -0.001 0.000 0.262 31 L C -0.703 175.800 176.870 -0.612 0.000 0.974 31 L CA -1.274 53.259 54.840 -0.511 0.000 0.822 31 L CB 2.398 44.343 42.059 -0.191 0.000 1.339 31 L HN 0.639 nan 8.230 nan 0.000 0.409 32 E N 1.001 120.992 120.200 -0.349 0.000 2.390 32 E HA 0.141 4.490 4.350 -0.001 0.000 0.261 32 E C -0.384 176.148 176.600 -0.114 0.000 1.076 32 E CA -0.692 55.590 56.400 -0.196 0.000 0.905 32 E CB 1.251 30.922 29.700 -0.048 0.000 0.984 32 E HN 0.575 nan 8.360 nan 0.000 0.427 33 E N 1.120 121.285 120.200 -0.058 0.000 2.452 33 E HA 0.068 4.418 4.350 -0.001 0.000 0.261 33 E C 0.624 177.216 176.600 -0.013 0.000 0.987 33 E CA 0.940 57.324 56.400 -0.026 0.000 0.926 33 E CB -0.006 29.716 29.700 0.036 0.000 0.934 33 E HN 0.834 nan 8.360 nan 0.000 0.452 34 G N 3.142 111.915 108.800 -0.045 0.000 2.194 34 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.236 34 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.236 34 G C 0.319 175.211 174.900 -0.014 0.000 0.987 34 G CA 0.189 45.268 45.100 -0.034 0.000 0.635 34 G HN 0.652 nan 8.290 nan 0.000 0.520 35 T N 1.360 115.908 114.554 -0.010 0.000 2.888 35 T HA 0.451 4.800 4.350 -0.001 0.000 0.301 35 T C 0.416 175.145 174.700 0.048 0.000 1.001 35 T CA 0.304 62.422 62.100 0.029 0.000 1.147 35 T CB 2.014 70.897 68.868 0.024 0.000 0.931 35 T HN 0.485 nan 8.240 nan 0.000 0.541 36 V N 5.378 125.350 119.914 0.098 0.000 2.435 36 V HA 0.421 4.540 4.120 -0.001 0.000 0.290 36 V C -0.128 176.078 176.094 0.186 0.000 1.030 36 V CA -0.922 61.458 62.300 0.132 0.000 0.881 36 V CB 1.554 33.488 31.823 0.186 0.000 0.983 36 V HN 0.687 nan 8.190 nan 0.000 0.445 37 I N 5.354 126.034 120.570 0.183 0.000 2.362 37 I HA 0.559 4.729 4.170 -0.001 0.000 0.289 37 I C -0.241 175.989 176.117 0.188 0.000 0.994 37 I CA -0.402 61.025 61.300 0.211 0.000 1.158 37 I CB 1.449 39.577 38.000 0.214 0.000 1.315 37 I HN 0.376 nan 8.210 nan 0.000 0.451 38 V N 5.786 125.831 119.914 0.217 0.000 2.841 38 V HA 0.941 5.060 4.120 -0.001 0.000 0.310 38 V C -1.011 175.187 176.094 0.173 0.000 1.090 38 V CA -0.278 62.142 62.300 0.201 0.000 0.930 38 V CB 2.140 34.093 31.823 0.217 0.000 1.014 38 V HN 0.926 nan 8.190 nan 0.000 0.425 39 A N 3.561 126.469 122.820 0.146 0.000 2.539 39 A HA 0.651 4.971 4.320 -0.001 0.000 0.296 39 A C 0.110 177.810 177.584 0.194 0.000 1.073 39 A CA -0.366 51.714 52.037 0.072 0.000 0.700 39 A CB 1.619 20.609 19.000 -0.018 0.000 1.296 39 A HN 0.769 nan 8.150 nan 0.000 0.405 40 D N 0.448 120.934 120.400 0.145 0.000 2.178 40 D HA -0.022 4.617 4.640 -0.001 0.000 0.201 40 D C 0.434 176.936 176.300 0.336 0.000 0.980 40 D CA 1.981 56.106 54.000 0.207 0.000 0.842 40 D CB 0.114 41.016 40.800 0.170 0.000 0.948 40 D HN 0.684 nan 8.370 nan 0.000 0.472 41 K N -0.884 119.678 120.400 0.271 0.000 2.568 41 K HA 0.443 4.762 4.320 -0.001 0.000 0.273 41 K C -1.286 175.324 176.600 0.016 0.000 0.951 41 K CA -0.865 55.545 56.287 0.205 0.000 0.854 41 K CB 1.732 34.297 32.500 0.108 0.000 1.424 41 K HN -0.284 nan 8.250 nan 0.000 0.427 42 Q N 0.957 120.670 119.800 -0.146 0.000 2.337 42 Q HA 0.241 4.580 4.340 -0.001 0.000 0.266 42 Q C 0.076 175.964 176.000 -0.187 0.000 1.023 42 Q CA -0.660 55.032 55.803 -0.185 0.000 0.829 42 Q CB 2.303 30.894 28.738 -0.245 0.000 1.306 42 Q HN 0.898 nan 8.270 nan 0.000 0.449 43 T N -1.201 113.261 114.554 -0.154 0.000 3.054 43 T HA 0.156 4.505 4.350 -0.001 0.000 0.259 43 T C 0.967 175.569 174.700 -0.164 0.000 1.092 43 T CA 0.520 62.540 62.100 -0.133 0.000 1.121 43 T CB 0.204 69.016 68.868 -0.093 0.000 0.912 43 T HN 0.508 nan 8.240 nan 0.000 0.489 44 M N 2.034 121.504 119.600 -0.217 0.000 3.101 44 M HA 0.392 4.871 4.480 -0.001 0.000 0.307 44 M C 0.512 176.481 176.300 -0.552 0.000 1.315 44 M CA -0.742 54.367 55.300 -0.318 0.000 0.734 44 M CB 1.209 33.655 32.600 -0.257 0.000 1.392 44 M HN 0.280 nan 8.290 nan 0.000 0.496 45 G N 0.291 108.871 108.800 -0.367 0.000 2.353 45 G HA2 0.138 4.097 3.960 -0.001 0.000 0.239 45 G HA3 0.138 4.097 3.960 -0.001 0.000 0.239 45 G C -0.951 173.771 174.900 -0.296 0.000 1.295 45 G CA 0.167 45.097 45.100 -0.284 0.000 0.884 45 G HN 0.600 nan 8.290 nan 0.000 0.537 46 H N 0.418 119.489 119.070 0.002 0.000 2.469 46 H HA 0.567 5.122 4.556 -0.001 0.000 0.342 46 H C 0.854 176.180 175.328 -0.002 0.000 1.115 46 H CA 0.042 56.090 56.048 0.001 0.000 1.204 46 H CB 1.968 31.709 29.762 -0.035 0.000 1.492 46 H HN 0.719 nan 8.280 nan 0.000 0.499 47 G N 1.357 110.261 108.800 0.173 0.000 2.990 47 G HA2 0.332 4.291 3.960 -0.001 0.000 0.208 47 G HA3 0.332 4.291 3.960 -0.001 0.000 0.208 47 G C -0.438 174.484 174.900 0.036 0.000 1.334 47 G CA -0.882 44.277 45.100 0.099 0.000 1.024 47 G HN 0.501 nan 8.290 nan 0.000 0.574 48 R N -0.894 119.612 120.500 0.010 0.000 2.679 48 R HA 0.447 4.786 4.340 -0.001 0.000 0.269 48 R C 0.808 177.109 176.300 0.002 0.000 1.076 48 R CA -0.020 56.071 56.100 -0.015 0.000 1.160 48 R CB 0.108 30.391 30.300 -0.028 0.000 1.054 48 R HN 0.519 nan 8.270 nan 0.000 0.507 49 L N 0.229 121.444 121.223 -0.013 0.000 5.891 49 L HA -0.487 3.852 4.340 -0.001 0.000 0.053 49 L C 0.458 177.323 176.870 -0.009 0.000 2.528 49 L CA 1.314 56.147 54.840 -0.011 0.000 1.612 49 L CB -0.822 41.236 42.059 -0.001 0.000 2.817 49 L HN 0.785 nan 8.230 nan 0.000 0.990 50 N N 0.866 119.570 118.700 0.008 0.000 2.275 50 N HA 0.175 4.914 4.740 -0.001 0.000 0.236 50 N C -0.407 175.133 175.510 0.050 0.000 1.154 50 N CA 0.031 53.094 53.050 0.023 0.000 0.866 50 N CB 0.452 38.945 38.487 0.011 0.000 1.093 50 N HN 0.318 nan 8.380 nan 0.000 0.515 51 R N 1.051 121.585 120.500 0.057 0.000 2.539 51 R HA 0.232 4.571 4.340 -0.001 0.000 0.275 51 R C 0.406 176.764 176.300 0.096 0.000 1.077 51 R CA -0.107 56.032 56.100 0.064 0.000 1.097 51 R CB 1.466 31.806 30.300 0.066 0.000 1.018 51 R HN -0.020 nan 8.270 nan 0.000 0.483 52 K N 2.067 122.503 120.400 0.061 0.000 2.130 52 K HA 0.151 4.471 4.320 -0.001 0.000 0.268 52 K C -1.174 175.464 176.600 0.063 0.000 0.983 52 K CA -0.583 55.726 56.287 0.037 0.000 0.893 52 K CB 1.215 33.696 32.500 -0.031 0.000 1.066 52 K HN 0.581 nan 8.250 nan 0.000 0.450 53 W N 5.781 126.985 121.300 -0.161 0.000 2.318 53 W HA 0.203 4.862 4.660 -0.002 0.000 0.315 53 W C -0.858 175.477 176.519 -0.307 0.000 1.033 53 W CA -0.593 56.631 57.345 -0.201 0.000 1.275 53 W CB 1.192 30.531 29.460 -0.201 0.000 1.250 53 W HN 0.612 nan 8.180 nan 0.000 0.421 54 E N 3.183 122.950 120.200 -0.722 0.000 2.415 54 E HA 0.025 4.374 4.350 -0.001 0.000 0.260 54 E C -0.217 175.859 176.600 -0.873 0.000 1.016 54 E CA 0.494 56.520 56.400 -0.623 0.000 0.924 54 E CB 0.931 30.327 29.700 -0.506 0.000 0.961 54 E HN 0.243 nan 8.360 nan 0.000 0.459 55 S N 5.016 120.289 115.700 -0.713 0.000 2.139 55 S HA 0.241 4.710 4.470 -0.001 0.000 0.183 55 S C -2.227 172.116 174.600 -0.428 0.000 1.473 55 S CA -1.045 56.458 58.200 -1.161 0.000 1.263 55 S CB 0.755 63.213 63.200 -1.236 0.000 1.170 55 S HN 0.359 nan 8.310 nan 0.000 0.430 56 P HA 0.216 nan 4.420 nan 0.000 0.276 56 P C -0.377 177.148 177.300 0.375 0.000 1.261 56 P CA -0.430 62.744 63.100 0.123 0.000 0.800 56 P CB 0.774 32.513 31.700 0.066 0.000 1.066 57 E N -0.577 119.762 120.200 0.232 0.000 2.392 57 E HA 0.323 4.672 4.350 -0.001 0.000 0.264 57 E C 0.967 177.661 176.600 0.156 0.000 1.024 57 E CA 0.527 57.054 56.400 0.211 0.000 0.903 57 E CB -0.222 29.550 29.700 0.121 0.000 0.963 57 E HN 0.823 nan 8.360 nan 0.000 0.432 58 G N 1.832 110.678 108.800 0.076 0.000 2.231 58 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.206 58 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.206 58 G C 0.391 175.210 174.900 -0.134 0.000 0.996 58 G CA -0.376 44.720 45.100 -0.007 0.000 0.645 58 G HN 0.809 nan 8.290 nan 0.000 0.498 59 G N -0.745 107.888 108.800 -0.277 0.000 2.552 59 G HA2 0.705 4.664 3.960 -0.001 0.000 0.324 59 G HA3 0.705 4.664 3.960 -0.001 0.000 0.324 59 G C -0.936 173.141 174.900 -1.371 0.000 1.217 59 G CA -0.741 43.786 45.100 -0.955 0.000 0.989 59 G HN 0.870 nan 8.290 nan 0.000 0.490 60 L N 0.549 120.974 121.223 -1.329 0.000 2.283 60 L HA 0.584 4.923 4.340 -0.001 0.000 0.281 60 L C -1.412 175.139 176.870 -0.532 0.000 1.033 60 L CA -1.214 53.201 54.840 -0.709 0.000 0.848 60 L CB 0.211 42.090 42.059 -0.301 0.000 1.226 60 L HN 0.513 nan 8.230 nan 0.000 0.429 61 W N 7.729 129.088 121.300 0.099 0.000 2.336 61 W HA 0.614 5.274 4.660 -0.001 0.000 0.315 61 W C -0.858 175.690 176.519 0.047 0.000 1.016 61 W CA -1.019 56.366 57.345 0.066 0.000 1.318 61 W CB 0.958 30.462 29.460 0.073 0.000 1.247 61 W HN 0.381 nan 8.180 nan 0.000 0.414 62 L N 0.501 121.849 121.223 0.209 0.000 2.409 62 L HA 0.927 5.267 4.340 -0.001 0.000 0.255 62 L C -0.452 176.459 176.870 0.069 0.000 1.027 62 L CA -1.099 53.830 54.840 0.147 0.000 0.834 62 L CB 1.966 44.134 42.059 0.181 0.000 1.426 62 L HN 0.035 nan 8.230 nan 0.000 0.411 63 S N 0.954 116.693 115.700 0.065 0.000 2.536 63 S HA 0.853 5.322 4.470 -0.001 0.000 0.287 63 S C -0.762 173.849 174.600 0.019 0.000 1.101 63 S CA -0.408 57.804 58.200 0.021 0.000 0.950 63 S CB 1.464 64.683 63.200 0.031 0.000 1.056 63 S HN 0.581 nan 8.310 nan 0.000 0.481 64 I N 1.907 122.456 120.570 -0.036 0.000 2.509 64 I HA 0.432 4.601 4.170 -0.001 0.000 0.293 64 I C -0.809 175.254 176.117 -0.089 0.000 1.020 64 I CA -1.034 60.228 61.300 -0.063 0.000 1.088 64 I CB 1.957 39.883 38.000 -0.122 0.000 1.267 64 I HN 0.247 nan 8.210 nan 0.000 0.430 65 V N 7.053 126.918 119.914 -0.080 0.000 2.406 65 V HA 0.428 4.547 4.120 -0.001 0.000 0.272 65 V C 0.085 176.100 176.094 -0.131 0.000 1.043 65 V CA -0.222 62.023 62.300 -0.091 0.000 0.915 65 V CB 1.108 32.883 31.823 -0.080 0.000 0.988 65 V HN 0.453 nan 8.190 nan 0.000 0.466 66 L N 3.534 124.682 121.223 -0.125 0.000 2.333 66 L HA 0.673 5.013 4.340 -0.001 0.000 0.263 66 L C 0.081 176.954 176.870 0.006 0.000 1.014 66 L CA -0.420 54.347 54.840 -0.122 0.000 0.820 66 L CB 2.311 44.232 42.059 -0.230 0.000 1.352 66 L HN 0.548 nan 8.230 nan 0.000 0.421 67 S N 1.566 117.330 115.700 0.106 0.000 2.606 67 S HA 0.295 4.764 4.470 -0.001 0.000 0.156 67 S C -2.573 172.137 174.600 0.183 0.000 1.308 67 S CA -0.824 57.446 58.200 0.117 0.000 1.228 67 S CB 0.327 63.577 63.200 0.082 0.000 1.568 67 S HN 0.391 nan 8.310 nan 0.000 0.397 68 P HA 0.154 nan 4.420 nan 0.000 0.266 68 P C -0.802 176.579 177.300 0.134 0.000 1.215 68 P CA -0.133 63.124 63.100 0.261 0.000 0.763 68 P CB 0.355 32.304 31.700 0.415 0.000 0.806 69 K N 2.820 123.261 120.400 0.068 0.000 2.502 69 K HA 0.267 4.586 4.320 -0.001 0.000 0.244 69 K C 0.342 176.936 176.600 -0.010 0.000 1.249 69 K CA -0.369 55.935 56.287 0.028 0.000 1.193 69 K CB -0.095 32.411 32.500 0.010 0.000 1.674 69 K HN 0.373 nan 8.250 nan 0.000 0.302 70 V N -1.830 118.089 119.914 0.008 0.000 2.962 70 V HA 0.549 4.669 4.120 -0.001 0.000 0.313 70 V C -2.741 173.361 176.094 0.012 0.000 1.099 70 V CA -3.012 59.267 62.300 -0.036 0.000 0.971 70 V CB 1.481 33.233 31.823 -0.117 0.000 1.028 70 V HN 0.158 nan 8.190 nan 0.000 0.430 71 P HA 0.094 nan 4.420 nan 0.000 0.267 71 P C 0.635 177.974 177.300 0.064 0.000 1.195 71 P CA 0.047 63.164 63.100 0.028 0.000 0.773 71 P CB 0.410 32.120 31.700 0.017 0.000 0.837 72 Q N 2.189 122.031 119.800 0.070 0.000 2.181 72 Q HA -0.208 4.131 4.340 -0.001 0.000 0.205 72 Q C 1.845 177.915 176.000 0.117 0.000 0.980 72 Q CA 1.616 57.469 55.803 0.084 0.000 0.862 72 Q CB -0.305 28.471 28.738 0.064 0.000 0.905 72 Q HN 0.624 nan 8.270 nan 0.000 0.429 73 K N 0.289 120.775 120.400 0.142 0.000 2.103 73 K HA -0.170 4.150 4.320 -0.001 0.000 0.207 73 K C 0.939 177.664 176.600 0.209 0.000 1.048 73 K CA 1.704 58.129 56.287 0.230 0.000 0.930 73 K CB -0.062 32.590 32.500 0.254 0.000 0.716 73 K HN 0.036 nan 8.250 nan 0.000 0.444 74 D N 0.996 121.491 120.400 0.158 0.000 2.289 74 D HA -0.028 4.611 4.640 -0.001 0.000 0.207 74 D C 1.987 178.475 176.300 0.313 0.000 0.966 74 D CA 0.352 54.485 54.000 0.222 0.000 0.868 74 D CB 0.140 41.042 40.800 0.170 0.000 0.943 74 D HN 0.120 nan 8.370 nan 0.000 0.514 75 L N 0.964 122.326 121.223 0.232 0.000 2.081 75 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 75 L C -0.535 176.402 176.870 0.111 0.000 1.080 75 L CA 1.742 56.691 54.840 0.182 0.000 0.754 75 L CB -2.515 39.615 42.059 0.118 0.000 0.893 75 L HN 0.035 nan 8.230 nan 0.000 0.433 76 P HA -0.146 nan 4.420 nan 0.000 0.226 76 P C 1.268 178.593 177.300 0.041 0.000 1.146 76 P CA 1.168 64.322 63.100 0.090 0.000 0.773 76 P CB -0.044 31.686 31.700 0.051 0.000 0.772 77 K N -1.115 119.321 120.400 0.060 0.000 2.426 77 K HA 0.080 4.400 4.320 -0.001 0.000 0.193 77 K C 1.578 178.043 176.600 -0.226 0.000 1.028 77 K CA 0.230 56.530 56.287 0.023 0.000 1.047 77 K CB -0.151 32.532 32.500 0.305 0.000 0.821 77 K HN 0.105 nan 8.250 nan 0.000 0.513 78 I N 0.903 121.309 120.570 -0.272 0.000 2.264 78 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 78 I C 2.287 178.228 176.117 -0.293 0.000 1.111 78 I CA 1.190 62.292 61.300 -0.330 0.000 1.382 78 I CB -0.896 36.980 38.000 -0.207 0.000 1.060 78 I HN 0.002 nan 8.210 nan 0.000 0.418 79 V N 0.832 120.521 119.914 -0.374 0.000 2.490 79 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 79 V C 2.374 178.284 176.094 -0.306 0.000 1.061 79 V CA 1.712 63.755 62.300 -0.430 0.000 1.064 79 V CB -0.485 30.915 31.823 -0.705 0.000 0.670 79 V HN 0.152 nan 8.190 nan 0.000 0.461 80 F N -0.172 119.681 119.950 -0.162 0.000 2.325 80 F HA 0.053 4.579 4.527 -0.002 0.000 0.299 80 F C 2.075 177.811 175.800 -0.107 0.000 1.090 80 F CA 0.886 58.819 58.000 -0.112 0.000 1.392 80 F CB -0.860 38.115 39.000 -0.042 0.000 1.053 80 F HN 0.141 nan 8.300 nan 0.000 0.521 81 L N -0.524 120.702 121.223 0.006 0.000 2.017 81 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 81 L C 2.768 179.616 176.870 -0.038 0.000 1.073 81 L CA 1.483 56.300 54.840 -0.037 0.000 0.745 81 L CB -1.402 40.577 42.059 -0.132 0.000 0.894 81 L HN 0.241 nan 8.230 nan 0.000 0.432 82 G N -0.460 108.292 108.800 -0.080 0.000 2.421 82 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 82 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 82 G C 1.771 176.640 174.900 -0.051 0.000 1.171 82 G CA 0.832 45.881 45.100 -0.085 0.000 0.775 82 G HN 0.463 nan 8.290 nan 0.000 0.543 83 A N 0.048 122.852 122.820 -0.027 0.000 1.877 83 A HA 0.060 4.379 4.320 -0.001 0.000 0.216 83 A C 2.607 180.202 177.584 0.019 0.000 1.186 83 A CA 1.913 53.953 52.037 0.003 0.000 0.620 83 A CB -0.701 18.329 19.000 0.050 0.000 0.822 83 A HN 0.271 nan 8.150 nan 0.000 0.443 84 V N -0.085 119.849 119.914 0.035 0.000 2.427 84 V HA -0.158 3.961 4.120 -0.001 0.000 0.248 84 V C 2.795 178.898 176.094 0.015 0.000 1.051 84 V CA 1.839 64.155 62.300 0.027 0.000 1.048 84 V CB -1.372 30.472 31.823 0.036 0.000 0.666 84 V HN 0.625 nan 8.190 nan 0.000 0.456 85 G N -0.285 108.518 108.800 0.004 0.000 2.440 85 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 85 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 85 G C 1.679 176.574 174.900 -0.008 0.000 1.154 85 G CA 1.240 46.337 45.100 -0.006 0.000 0.767 85 G HN 0.379 nan 8.290 nan 0.000 0.552 86 V N 0.429 120.335 119.914 -0.014 0.000 2.295 86 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 86 V C 3.044 179.142 176.094 0.007 0.000 1.049 86 V CA 1.491 63.783 62.300 -0.013 0.000 1.024 86 V CB -0.382 31.432 31.823 -0.015 0.000 0.648 86 V HN 0.247 nan 8.190 nan 0.000 0.447 87 V N 0.005 119.927 119.914 0.013 0.000 2.324 87 V HA -0.321 3.798 4.120 -0.001 0.000 0.250 87 V C 2.410 178.522 176.094 0.030 0.000 1.060 87 V CA 2.310 64.622 62.300 0.020 0.000 1.042 87 V CB -0.703 31.130 31.823 0.017 0.000 0.650 87 V HN 0.650 nan 8.190 nan 0.000 0.450 88 E N 0.227 120.445 120.200 0.029 0.000 2.077 88 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 88 E C 2.331 178.970 176.600 0.065 0.000 0.989 88 E CA 1.860 58.282 56.400 0.037 0.000 0.800 88 E CB -0.350 29.367 29.700 0.028 0.000 0.746 88 E HN 0.837 nan 8.360 nan 0.000 0.452 89 T N -0.198 114.399 114.554 0.072 0.000 2.821 89 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 89 T C 2.043 176.877 174.700 0.224 0.000 1.046 89 T CA 0.571 62.758 62.100 0.144 0.000 1.139 89 T CB -0.352 68.563 68.868 0.078 0.000 0.871 89 T HN 0.034 nan 8.240 nan 0.000 0.454 90 L N 0.335 121.625 121.223 0.113 0.000 2.046 90 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 90 L C 2.958 179.922 176.870 0.158 0.000 1.077 90 L CA 1.385 56.293 54.840 0.114 0.000 0.747 90 L CB -0.483 41.604 42.059 0.047 0.000 0.896 90 L HN 0.238 nan 8.230 nan 0.000 0.432 91 K N 0.822 121.286 120.400 0.106 0.000 2.063 91 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 91 K C 1.846 178.490 176.600 0.073 0.000 1.048 91 K CA 1.552 57.884 56.287 0.074 0.000 0.928 91 K CB -0.127 32.398 32.500 0.042 0.000 0.713 91 K HN 0.292 nan 8.250 nan 0.000 0.442 92 E N -1.165 119.091 120.200 0.093 0.000 2.209 92 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 92 E C 0.839 177.352 176.600 -0.146 0.000 0.993 92 E CA 0.967 57.353 56.400 -0.024 0.000 0.819 92 E CB -0.119 29.562 29.700 -0.031 0.000 0.745 92 E HN 0.295 nan 8.360 nan 0.000 0.477 93 F N 0.141 120.089 119.950 -0.005 0.000 2.645 93 F HA 0.177 4.703 4.527 -0.002 0.000 0.300 93 F C 0.538 176.337 175.800 -0.002 0.000 1.115 93 F CA -0.068 57.929 58.000 -0.003 0.000 1.355 93 F CB 0.341 39.339 39.000 -0.003 0.000 1.026 93 F HN -0.271 nan 8.300 nan 0.000 0.536 94 S N 0.754 116.514 115.700 0.100 0.000 3.635 94 S HA -0.200 4.269 4.470 -0.001 0.000 0.328 94 S C -0.034 174.609 174.600 0.071 0.000 1.135 94 S CA 0.274 58.510 58.200 0.061 0.000 0.942 94 S CB -2.116 61.107 63.200 0.038 0.000 0.930 94 S HN 0.341 nan 8.310 nan 0.000 0.512 95 I N 1.251 121.873 120.570 0.087 0.000 2.465 95 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 95 I C -0.156 175.986 176.117 0.042 0.000 1.014 95 I CA -0.681 60.655 61.300 0.061 0.000 1.093 95 I CB 1.762 39.801 38.000 0.064 0.000 1.267 95 I HN 0.004 nan 8.210 nan 0.000 0.431 96 D N 5.520 125.932 120.400 0.021 0.000 2.411 96 D HA 0.372 5.011 4.640 -0.001 0.000 0.225 96 D C 0.137 176.433 176.300 -0.005 0.000 1.156 96 D CA -0.033 53.971 54.000 0.007 0.000 0.874 96 D CB 0.938 41.736 40.800 -0.004 0.000 1.034 96 D HN 0.633 nan 8.370 nan 0.000 0.502 97 G N 3.519 112.321 108.800 0.002 0.000 2.367 97 G HA2 0.515 4.474 3.960 -0.001 0.000 0.314 97 G HA3 0.515 4.474 3.960 -0.001 0.000 0.314 97 G C -0.328 174.564 174.900 -0.013 0.000 1.130 97 G CA -0.808 44.290 45.100 -0.003 0.000 0.864 97 G HN 0.414 nan 8.290 nan 0.000 0.486 98 R N 1.458 121.942 120.500 -0.027 0.000 2.599 98 R HA 0.334 4.673 4.340 -0.001 0.000 0.295 98 R C -0.522 175.789 176.300 0.018 0.000 0.963 98 R CA -0.796 55.288 56.100 -0.027 0.000 0.883 98 R CB 2.443 32.688 30.300 -0.093 0.000 1.171 98 R HN 0.440 nan 8.270 nan 0.000 0.450 99 I N 2.687 123.283 120.570 0.044 0.000 2.441 99 I HA 0.117 4.286 4.170 -0.001 0.000 0.287 99 I C 0.702 176.911 176.117 0.153 0.000 1.049 99 I CA -0.097 61.252 61.300 0.083 0.000 1.381 99 I CB 0.617 38.660 38.000 0.071 0.000 1.409 99 I HN 0.106 nan 8.210 nan 0.000 0.523 100 K N 7.757 128.264 120.400 0.178 0.000 2.367 100 K HA 0.120 4.439 4.320 -0.001 0.000 0.263 100 K C -0.959 175.770 176.600 0.215 0.000 1.000 100 K CA -0.719 55.724 56.287 0.261 0.000 0.891 100 K CB 0.778 33.436 32.500 0.264 0.000 1.117 100 K HN 0.532 nan 8.250 nan 0.000 0.443 101 W N 8.011 129.365 121.300 0.090 0.000 2.391 101 W HA -0.063 4.596 4.660 -0.001 0.000 0.339 101 W C -1.567 174.969 176.519 0.028 0.000 1.252 101 W CA -0.575 56.826 57.345 0.094 0.000 1.304 101 W CB 0.820 30.348 29.460 0.114 0.000 1.179 101 W HN 0.494 nan 8.180 nan 0.000 0.567 102 P HA 0.013 nan 4.420 nan 0.000 0.277 102 P C 0.035 176.988 177.300 -0.578 0.000 1.260 102 P CA 0.698 63.118 63.100 -1.134 0.000 0.878 102 P CB 0.616 31.027 31.700 -2.149 0.000 1.319 103 N N -0.674 117.782 118.700 -0.406 0.000 2.184 103 N HA 0.082 4.821 4.740 -0.001 0.000 0.234 103 N C -0.782 174.638 175.510 -0.150 0.000 1.282 103 N CA -0.142 52.724 53.050 -0.306 0.000 0.877 103 N CB 0.141 38.394 38.487 -0.390 0.000 1.184 103 N HN -0.120 nan 8.380 nan 0.000 0.510 104 D N 0.586 120.947 120.400 -0.064 0.000 2.269 104 D HA 0.394 5.033 4.640 -0.001 0.000 0.244 104 D C -0.502 175.829 176.300 0.052 0.000 0.992 104 D CA -0.459 53.549 54.000 0.014 0.000 0.894 104 D CB 3.169 44.004 40.800 0.058 0.000 1.248 104 D HN -0.193 nan 8.370 nan 0.000 0.468 105 V N 2.185 122.140 119.914 0.068 0.000 2.444 105 V HA 0.397 4.516 4.120 -0.001 0.000 0.294 105 V C 0.019 176.161 176.094 0.081 0.000 1.022 105 V CA -0.672 61.666 62.300 0.064 0.000 0.850 105 V CB 1.443 33.293 31.823 0.045 0.000 0.992 105 V HN 0.305 nan 8.190 nan 0.000 0.426 106 L N 4.782 126.043 121.223 0.063 0.000 2.333 106 L HA 0.777 5.116 4.340 -0.001 0.000 0.269 106 L C -0.836 176.030 176.870 -0.007 0.000 1.010 106 L CA -1.045 53.826 54.840 0.052 0.000 0.818 106 L CB 2.330 44.431 42.059 0.069 0.000 1.306 106 L HN 0.309 nan 8.230 nan 0.000 0.430 107 V N 1.826 121.740 119.914 0.001 0.000 2.447 107 V HA 0.300 4.419 4.120 -0.001 0.000 0.292 107 V C -0.341 175.743 176.094 -0.016 0.000 1.021 107 V CA -0.644 61.646 62.300 -0.018 0.000 0.850 107 V CB 1.230 33.060 31.823 0.012 0.000 1.005 107 V HN 0.885 nan 8.190 nan 0.000 0.426 108 N N 4.378 123.035 118.700 -0.072 0.000 2.735 108 N HA -0.254 4.485 4.740 -0.001 0.000 0.248 108 N C 0.123 175.699 175.510 0.109 0.000 1.083 108 N CA 1.218 54.264 53.050 -0.007 0.000 0.703 108 N CB -1.318 37.197 38.487 0.046 0.000 1.005 108 N HN 0.942 nan 8.380 nan 0.000 0.550 109 Y N -3.267 117.051 120.300 0.029 0.000 4.907 109 Y HA -0.320 4.229 4.550 -0.001 0.000 0.246 109 Y C 0.547 176.499 175.900 0.087 0.000 0.968 109 Y CA 1.363 59.496 58.100 0.055 0.000 1.961 109 Y CB -1.510 36.960 38.460 0.017 0.000 1.487 109 Y HN 0.246 nan 8.280 nan 0.000 0.575 110 K N 1.218 121.715 120.400 0.161 0.000 2.185 110 K HA 0.358 4.677 4.320 -0.001 0.000 0.269 110 K C 0.131 176.799 176.600 0.114 0.000 0.987 110 K CA -1.025 55.340 56.287 0.130 0.000 0.865 110 K CB 1.587 34.142 32.500 0.091 0.000 1.090 110 K HN 0.005 nan 8.250 nan 0.000 0.450 111 K N 3.520 123.993 120.400 0.123 0.000 2.412 111 K HA 0.052 4.372 4.320 -0.001 0.000 0.284 111 K C 0.380 177.059 176.600 0.131 0.000 1.046 111 K CA 0.160 56.529 56.287 0.136 0.000 0.999 111 K CB 0.357 32.949 32.500 0.153 0.000 0.941 111 K HN 0.624 nan 8.250 nan 0.000 0.474 112 I N 2.654 123.309 120.570 0.141 0.000 4.187 112 I HA 0.220 4.390 4.170 -0.001 0.000 0.326 112 I C -0.346 175.903 176.117 0.220 0.000 1.302 112 I CA 0.045 61.428 61.300 0.139 0.000 1.196 112 I CB 0.661 38.709 38.000 0.080 0.000 1.095 112 I HN 0.691 nan 8.210 nan 0.000 0.411 113 A N -0.447 122.520 122.820 0.245 0.000 2.612 113 A HA 0.751 5.070 4.320 -0.001 0.000 0.293 113 A C -0.779 176.909 177.584 0.174 0.000 1.075 113 A CA -0.146 52.047 52.037 0.260 0.000 0.680 113 A CB 1.090 20.155 19.000 0.109 0.000 1.279 113 A HN 0.161 nan 8.150 nan 0.000 0.411 114 G N -0.598 108.154 108.800 -0.080 0.000 2.620 114 G HA2 0.639 4.598 3.960 -0.001 0.000 0.301 114 G HA3 0.639 4.598 3.960 -0.001 0.000 0.301 114 G C -1.590 173.078 174.900 -0.387 0.000 1.347 114 G CA -0.529 44.396 45.100 -0.292 0.000 0.971 114 G HN 1.181 nan 8.290 nan 0.000 0.488 115 V N 1.319 121.052 119.914 -0.301 0.000 2.604 115 V HA 0.651 4.770 4.120 -0.001 0.000 0.305 115 V C -0.876 175.042 176.094 -0.292 0.000 1.043 115 V CA -0.809 61.321 62.300 -0.283 0.000 0.888 115 V CB 1.666 33.349 31.823 -0.232 0.000 0.995 115 V HN 0.677 nan 8.190 nan 0.000 0.429 116 L N 5.921 126.988 121.223 -0.261 0.000 2.406 116 L HA 0.699 5.038 4.340 -0.001 0.000 0.270 116 L C -0.783 175.987 176.870 -0.167 0.000 0.982 116 L CA -0.053 54.660 54.840 -0.211 0.000 0.843 116 L CB 1.808 43.753 42.059 -0.190 0.000 1.225 116 L HN 0.449 nan 8.230 nan 0.000 0.412 117 V N 4.591 124.413 119.914 -0.153 0.000 2.435 117 V HA 0.567 4.686 4.120 -0.001 0.000 0.290 117 V C -0.324 175.728 176.094 -0.070 0.000 1.030 117 V CA -0.549 61.682 62.300 -0.114 0.000 0.881 117 V CB 1.676 33.428 31.823 -0.118 0.000 0.983 117 V HN 0.746 nan 8.190 nan 0.000 0.445 118 E N 2.588 122.750 120.200 -0.063 0.000 2.256 118 E HA 0.606 4.955 4.350 -0.001 0.000 0.268 118 E C -0.252 176.324 176.600 -0.040 0.000 0.877 118 E CA -0.593 55.777 56.400 -0.049 0.000 0.757 118 E CB 2.407 32.073 29.700 -0.057 0.000 1.183 118 E HN 0.830 nan 8.360 nan 0.000 0.418 119 G N 2.610 111.393 108.800 -0.028 0.000 2.468 119 G HA2 0.337 4.296 3.960 -0.001 0.000 0.315 119 G HA3 0.337 4.296 3.960 -0.001 0.000 0.315 119 G C -0.768 174.122 174.900 -0.016 0.000 1.203 119 G CA -0.443 44.646 45.100 -0.018 0.000 0.962 119 G HN 0.253 nan 8.290 nan 0.000 0.476 120 K N 3.231 123.621 120.400 -0.016 0.000 2.367 120 K HA 0.577 4.896 4.320 -0.001 0.000 0.263 120 K C 0.979 177.578 176.600 -0.001 0.000 1.000 120 K CA 0.354 56.633 56.287 -0.013 0.000 0.891 120 K CB 0.716 33.203 32.500 -0.022 0.000 1.117 120 K HN 0.995 nan 8.250 nan 0.000 0.443 121 G N 3.550 112.353 108.800 0.005 0.000 2.575 121 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.267 121 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.267 121 G C 0.250 175.163 174.900 0.022 0.000 1.264 121 G CA 0.173 45.282 45.100 0.015 0.000 0.935 121 G HN 0.759 nan 8.290 nan 0.000 0.568 122 D N 0.911 121.330 120.400 0.032 0.000 2.378 122 D HA 0.013 4.652 4.640 -0.001 0.000 0.227 122 D C 1.286 177.609 176.300 0.040 0.000 1.012 122 D CA 1.131 55.156 54.000 0.040 0.000 0.905 122 D CB 0.101 40.930 40.800 0.048 0.000 0.895 122 D HN 0.530 nan 8.370 nan 0.000 0.532 123 K N 0.987 121.403 120.400 0.026 0.000 2.172 123 K HA 0.385 4.704 4.320 -0.001 0.000 0.276 123 K C -0.612 175.987 176.600 -0.003 0.000 1.013 123 K CA -0.367 55.925 56.287 0.009 0.000 0.913 123 K CB 1.024 33.519 32.500 -0.009 0.000 1.055 123 K HN -0.166 nan 8.250 nan 0.000 0.461 124 I N 4.015 124.578 120.570 -0.011 0.000 2.509 124 I HA 0.239 4.409 4.170 -0.001 0.000 0.293 124 I C -0.871 175.212 176.117 -0.056 0.000 1.020 124 I CA -1.290 59.995 61.300 -0.025 0.000 1.088 124 I CB 2.193 40.188 38.000 -0.008 0.000 1.267 124 I HN 0.314 nan 8.210 nan 0.000 0.430 125 V N 6.652 126.531 119.914 -0.059 0.000 2.347 125 V HA 0.292 4.412 4.120 -0.001 0.000 0.280 125 V C -0.374 175.669 176.094 -0.087 0.000 1.021 125 V CA -0.624 61.635 62.300 -0.068 0.000 0.847 125 V CB 1.677 33.469 31.823 -0.052 0.000 0.990 125 V HN 0.392 nan 8.190 nan 0.000 0.444 126 L N 5.830 126.990 121.223 -0.106 0.000 2.264 126 L HA 0.820 5.159 4.340 -0.001 0.000 0.287 126 L C 0.484 177.287 176.870 -0.111 0.000 1.039 126 L CA 0.189 54.953 54.840 -0.127 0.000 0.829 126 L CB 0.743 42.706 42.059 -0.159 0.000 1.211 126 L HN 0.637 nan 8.230 nan 0.000 0.427 127 G N 6.127 114.855 108.800 -0.120 0.000 2.348 127 G HA2 0.651 4.610 3.960 -0.001 0.000 0.312 127 G HA3 0.651 4.610 3.960 -0.001 0.000 0.312 127 G C -0.884 173.922 174.900 -0.158 0.000 1.126 127 G CA -0.457 44.573 45.100 -0.116 0.000 0.865 127 G HN 0.603 nan 8.290 nan 0.000 0.474 128 I N 1.303 121.799 120.570 -0.124 0.000 2.534 128 I HA 0.484 4.653 4.170 -0.001 0.000 0.288 128 I C 0.210 176.284 176.117 -0.072 0.000 1.077 128 I CA -0.877 60.341 61.300 -0.137 0.000 1.051 128 I CB 2.681 40.627 38.000 -0.091 0.000 1.234 128 I HN 0.596 nan 8.210 nan 0.000 0.425 129 G N 6.180 114.884 108.800 -0.160 0.000 2.574 129 G HA2 0.650 4.609 3.960 -0.001 0.000 0.306 129 G HA3 0.650 4.609 3.960 -0.001 0.000 0.306 129 G C -1.694 173.419 174.900 0.356 0.000 1.334 129 G CA -0.355 44.859 45.100 0.190 0.000 0.954 129 G HN 0.371 nan 8.290 nan 0.000 0.500 130 L N 2.265 123.669 121.223 0.302 0.000 2.376 130 L HA 0.521 4.861 4.340 -0.001 0.000 0.275 130 L C -0.916 175.961 176.870 0.012 0.000 0.987 130 L CA -1.079 53.850 54.840 0.148 0.000 0.828 130 L CB 1.717 43.760 42.059 -0.025 0.000 1.249 130 L HN 0.358 nan 8.230 nan 0.000 0.409 131 N N 4.075 122.873 118.700 0.163 0.000 2.442 131 N HA 0.239 4.978 4.740 -0.001 0.000 0.265 131 N C 0.355 175.834 175.510 -0.051 0.000 1.138 131 N CA -0.060 53.041 53.050 0.085 0.000 0.956 131 N CB 1.974 40.552 38.487 0.151 0.000 1.067 131 N HN 0.556 nan 8.380 nan 0.000 0.474 132 V N 2.369 122.204 119.914 -0.132 0.000 3.204 132 V HA 0.102 4.221 4.120 -0.001 0.000 0.218 132 V C 1.238 177.282 176.094 -0.083 0.000 1.159 132 V CA 0.434 62.649 62.300 -0.142 0.000 1.282 132 V CB 0.012 31.710 31.823 -0.208 0.000 1.225 132 V HN 0.578 nan 8.190 nan 0.000 0.509 133 N N 0.978 119.633 118.700 -0.075 0.000 2.184 133 N HA 0.090 4.829 4.740 -0.001 0.000 0.206 133 N C 0.188 175.698 175.510 -0.001 0.000 1.151 133 N CA -0.065 52.965 53.050 -0.033 0.000 0.878 133 N CB 0.116 38.583 38.487 -0.033 0.000 1.014 133 N HN 0.645 nan 8.380 nan 0.000 0.512 134 N N 1.810 120.522 118.700 0.020 0.000 2.444 134 N HA -0.001 4.738 4.740 -0.001 0.000 0.255 134 N C 0.185 175.732 175.510 0.061 0.000 1.255 134 N CA -0.140 52.957 53.050 0.078 0.000 0.933 134 N CB 1.000 39.610 38.487 0.205 0.000 1.143 134 N HN -0.024 nan 8.380 nan 0.000 0.453 135 K N -0.576 119.853 120.400 0.048 0.000 2.202 135 K HA 0.390 4.709 4.320 -0.001 0.000 0.264 135 K C -0.124 176.481 176.600 0.008 0.000 1.010 135 K CA -0.684 55.614 56.287 0.019 0.000 0.940 135 K CB 0.841 33.344 32.500 0.005 0.000 0.983 135 K HN 0.509 nan 8.250 nan 0.000 0.475 136 V N -1.809 118.096 119.914 -0.015 0.000 3.074 136 V HA 0.699 4.818 4.120 -0.001 0.000 0.314 136 V C -2.433 173.617 176.094 -0.074 0.000 1.117 136 V CA -2.404 59.864 62.300 -0.054 0.000 1.014 136 V CB 1.212 33.014 31.823 -0.035 0.000 1.057 136 V HN 0.986 nan 8.190 nan 0.000 0.438 137 P HA 0.174 nan 4.420 nan 0.000 0.269 137 P C -0.561 176.702 177.300 -0.061 0.000 1.215 137 P CA -0.205 62.834 63.100 -0.101 0.000 0.780 137 P CB 0.235 31.847 31.700 -0.146 0.000 0.898 138 N N 0.464 119.139 118.700 -0.043 0.000 2.356 138 N HA 0.168 4.907 4.740 -0.001 0.000 0.252 138 N C 1.671 177.174 175.510 -0.012 0.000 1.241 138 N CA 1.658 54.695 53.050 -0.021 0.000 0.861 138 N CB -0.444 38.033 38.487 -0.017 0.000 1.075 138 N HN 0.808 nan 8.380 nan 0.000 0.461 139 G N -0.903 107.900 108.800 0.005 0.000 2.241 139 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 139 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 139 G C 0.232 175.153 174.900 0.034 0.000 0.998 139 G CA 0.361 45.476 45.100 0.024 0.000 0.621 139 G HN 0.930 nan 8.290 nan 0.000 0.519 140 A N -0.966 121.861 122.820 0.013 0.000 2.248 140 A HA 0.953 5.272 4.320 -0.001 0.000 0.316 140 A C 0.307 177.908 177.584 0.027 0.000 1.101 140 A CA 0.850 52.899 52.037 0.020 0.000 0.875 140 A CB 1.555 20.541 19.000 -0.023 0.000 1.207 140 A HN 1.254 nan 8.150 nan 0.000 0.504 141 T N -1.329 113.249 114.554 0.040 0.000 2.838 141 T HA 0.707 5.056 4.350 -0.001 0.000 0.292 141 T C -0.581 174.143 174.700 0.040 0.000 1.113 141 T CA 0.230 62.352 62.100 0.037 0.000 1.008 141 T CB 1.261 70.153 68.868 0.041 0.000 1.259 141 T HN 1.804 nan 8.240 nan 0.000 0.520 142 S N 0.680 116.397 115.700 0.028 0.000 2.651 142 S HA 0.466 4.935 4.470 -0.001 0.000 0.279 142 S C 1.151 175.751 174.600 -0.000 0.000 1.148 142 S CA -0.887 57.324 58.200 0.018 0.000 0.837 142 S CB 1.228 64.437 63.200 0.014 0.000 1.138 142 S HN 0.725 nan 8.310 nan 0.000 0.478 143 M N 1.162 120.744 119.600 -0.030 0.000 2.159 143 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 143 M C 2.275 178.563 176.300 -0.019 0.000 1.063 143 M CA 1.646 56.919 55.300 -0.045 0.000 1.110 143 M CB -0.489 32.035 32.600 -0.128 0.000 1.374 143 M HN 0.869 nan 8.290 nan 0.000 0.411 144 K N 1.120 121.508 120.400 -0.021 0.000 2.057 144 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 144 K C 1.736 178.340 176.600 0.007 0.000 1.049 144 K CA 1.195 57.479 56.287 -0.004 0.000 0.931 144 K CB -0.074 32.422 32.500 -0.008 0.000 0.714 144 K HN 0.314 nan 8.250 nan 0.000 0.440 145 L N 0.832 122.060 121.223 0.008 0.000 2.141 145 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 145 L C 2.350 179.230 176.870 0.018 0.000 1.094 145 L CA 0.870 55.718 54.840 0.013 0.000 0.763 145 L CB -0.243 41.825 42.059 0.015 0.000 0.908 145 L HN 0.189 nan 8.230 nan 0.000 0.437 146 E N 0.084 120.295 120.200 0.019 0.000 2.158 146 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 146 E C 2.210 178.827 176.600 0.029 0.000 0.982 146 E CA 1.005 57.419 56.400 0.024 0.000 0.823 146 E CB 0.087 29.802 29.700 0.025 0.000 0.766 146 E HN 0.502 nan 8.360 nan 0.000 0.468 147 L N -0.946 120.296 121.223 0.032 0.000 2.513 147 L HA 0.207 4.547 4.340 -0.001 0.000 0.222 147 L C 1.458 178.347 176.870 0.031 0.000 1.096 147 L CA 0.502 55.366 54.840 0.040 0.000 0.857 147 L CB 0.123 42.218 42.059 0.060 0.000 1.026 147 L HN 0.222 nan 8.230 nan 0.000 0.469 148 G N 0.677 109.492 108.800 0.024 0.000 2.176 148 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.253 148 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.253 148 G C 0.217 175.128 174.900 0.019 0.000 0.979 148 G CA 0.292 45.404 45.100 0.020 0.000 0.641 148 G HN 0.505 nan 8.290 nan 0.000 0.530 149 S N -1.323 114.390 115.700 0.022 0.000 2.565 149 S HA 0.636 5.105 4.470 -0.001 0.000 0.269 149 S C -0.747 173.865 174.600 0.020 0.000 1.153 149 S CA -0.717 57.495 58.200 0.021 0.000 0.835 149 S CB 1.977 65.192 63.200 0.025 0.000 1.122 149 S HN 0.335 nan 8.310 nan 0.000 0.462 150 E N 0.659 120.868 120.200 0.015 0.000 2.413 150 E HA 0.337 4.686 4.350 -0.001 0.000 0.263 150 E C -0.706 175.905 176.600 0.019 0.000 1.015 150 E CA -0.112 56.293 56.400 0.008 0.000 0.916 150 E CB 0.850 30.552 29.700 0.003 0.000 0.947 150 E HN 0.459 nan 8.360 nan 0.000 0.440 151 V N 4.903 124.819 119.914 0.003 0.000 2.435 151 V HA 0.218 4.337 4.120 -0.001 0.000 0.290 151 V C -2.248 173.849 176.094 0.005 0.000 1.030 151 V CA -2.154 60.160 62.300 0.023 0.000 0.881 151 V CB 1.434 33.228 31.823 -0.048 0.000 0.983 151 V HN 0.588 nan 8.190 nan 0.000 0.445 152 P HA 0.159 nan 4.420 nan 0.000 0.264 152 P C 1.054 178.359 177.300 0.007 0.000 1.229 152 P CA 0.158 63.277 63.100 0.031 0.000 0.780 152 P CB 0.483 32.221 31.700 0.063 0.000 0.808 153 L N 2.965 124.167 121.223 -0.035 0.000 2.051 153 L HA -0.238 4.102 4.340 -0.001 0.000 0.214 153 L C 1.984 178.853 176.870 -0.002 0.000 1.076 153 L CA 1.497 56.302 54.840 -0.059 0.000 0.758 153 L CB -0.411 41.596 42.059 -0.087 0.000 0.890 153 L HN 0.391 nan 8.230 nan 0.000 0.433 154 L N -0.978 120.247 121.223 0.003 0.000 2.083 154 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 154 L C 2.549 179.506 176.870 0.145 0.000 1.083 154 L CA 1.727 56.595 54.840 0.046 0.000 0.752 154 L CB -0.502 41.550 42.059 -0.012 0.000 0.899 154 L HN 0.090 nan 8.230 nan 0.000 0.433 155 S N -1.140 114.640 115.700 0.134 0.000 2.368 155 S HA -0.156 4.313 4.470 -0.001 0.000 0.225 155 S C 1.959 176.723 174.600 0.273 0.000 1.030 155 S CA 1.439 59.768 58.200 0.216 0.000 0.999 155 S CB -0.377 62.992 63.200 0.281 0.000 0.844 155 S HN 0.363 nan 8.310 nan 0.000 0.459 156 V N 1.232 121.220 119.914 0.124 0.000 2.358 156 V HA -0.146 3.973 4.120 -0.001 0.000 0.246 156 V C 1.845 177.971 176.094 0.053 0.000 1.047 156 V CA 1.743 64.013 62.300 -0.050 0.000 1.035 156 V CB -0.795 30.861 31.823 -0.279 0.000 0.658 156 V HN 0.485 nan 8.190 nan 0.000 0.452 157 F N 1.498 121.421 119.950 -0.045 0.000 2.069 157 F HA -0.234 4.292 4.527 -0.002 0.000 0.298 157 F C 2.635 178.438 175.800 0.005 0.000 1.113 157 F CA 1.976 59.957 58.000 -0.031 0.000 1.214 157 F CB -0.293 38.687 39.000 -0.033 0.000 0.978 157 F HN -0.041 nan 8.300 nan 0.000 0.474 158 R N -0.396 120.192 120.500 0.146 0.000 2.083 158 R HA -0.185 4.155 4.340 -0.001 0.000 0.237 158 R C 2.621 178.904 176.300 -0.029 0.000 1.137 158 R CA 1.568 57.694 56.100 0.043 0.000 0.951 158 R CB -0.987 29.391 30.300 0.130 0.000 0.851 158 R HN 0.364 nan 8.270 nan 0.000 0.434 159 S N 0.878 116.608 115.700 0.049 0.000 2.356 159 S HA -0.139 4.330 4.470 -0.001 0.000 0.223 159 S C 1.910 176.504 174.600 -0.010 0.000 1.032 159 S CA 1.147 59.387 58.200 0.067 0.000 1.005 159 S CB -0.179 63.161 63.200 0.233 0.000 0.867 159 S HN 0.231 nan 8.310 nan 0.000 0.449 160 L N 1.582 122.765 121.223 -0.067 0.000 2.046 160 L HA 0.050 4.389 4.340 -0.001 0.000 0.208 160 L C 2.091 178.855 176.870 -0.177 0.000 1.077 160 L CA 1.608 56.379 54.840 -0.116 0.000 0.747 160 L CB -0.661 41.311 42.059 -0.145 0.000 0.896 160 L HN 0.333 nan 8.230 nan 0.000 0.432 161 I N -0.785 119.599 120.570 -0.310 0.000 2.252 161 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 161 I C 2.344 178.372 176.117 -0.149 0.000 1.102 161 I CA 1.472 62.586 61.300 -0.310 0.000 1.385 161 I CB -1.740 35.950 38.000 -0.517 0.000 1.064 161 I HN 0.280 nan 8.210 nan 0.000 0.414 162 T N 1.452 115.942 114.554 -0.106 0.000 2.708 162 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 162 T C 1.768 176.455 174.700 -0.022 0.000 1.037 162 T CA 1.375 63.450 62.100 -0.042 0.000 1.146 162 T CB -0.191 68.665 68.868 -0.020 0.000 0.865 162 T HN 0.271 nan 8.240 nan 0.000 0.435 163 N N 1.211 119.896 118.700 -0.024 0.000 2.120 163 N HA 0.012 4.751 4.740 -0.001 0.000 0.188 163 N C 1.908 177.419 175.510 0.001 0.000 1.024 163 N CA 0.915 53.963 53.050 -0.004 0.000 0.852 163 N CB -0.492 37.994 38.487 -0.002 0.000 1.003 163 N HN 0.348 nan 8.380 nan 0.000 0.424 164 L N 0.555 121.763 121.223 -0.025 0.000 2.093 164 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 164 L C 2.070 178.966 176.870 0.044 0.000 1.085 164 L CA 1.081 55.914 54.840 -0.013 0.000 0.755 164 L CB -0.427 41.589 42.059 -0.071 0.000 0.904 164 L HN 0.075 nan 8.230 nan 0.000 0.435 165 D N 0.145 120.563 120.400 0.030 0.000 2.123 165 D HA -0.238 4.401 4.640 -0.001 0.000 0.196 165 D C 2.342 178.711 176.300 0.116 0.000 0.992 165 D CA 1.261 55.312 54.000 0.085 0.000 0.833 165 D CB 0.062 40.888 40.800 0.044 0.000 0.954 165 D HN 0.041 nan 8.370 nan 0.000 0.455 166 R N -0.279 120.264 120.500 0.072 0.000 2.066 166 R HA -0.065 4.274 4.340 -0.001 0.000 0.232 166 R C 2.492 178.844 176.300 0.086 0.000 1.131 166 R CA 0.914 57.053 56.100 0.064 0.000 0.955 166 R CB -0.329 29.995 30.300 0.040 0.000 0.851 166 R HN 0.270 nan 8.270 nan 0.000 0.432 167 L N -0.319 120.962 121.223 0.097 0.000 2.046 167 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 167 L C 2.485 179.472 176.870 0.195 0.000 1.077 167 L CA 1.390 56.301 54.840 0.119 0.000 0.747 167 L CB -0.692 41.420 42.059 0.089 0.000 0.896 167 L HN 0.250 nan 8.230 nan 0.000 0.432 168 Y N 0.459 120.801 120.300 0.070 0.000 2.145 168 Y HA -0.248 4.301 4.550 -0.002 0.000 0.286 168 Y C 2.305 178.301 175.900 0.159 0.000 1.145 168 Y CA 1.377 59.547 58.100 0.118 0.000 1.148 168 Y CB -0.281 38.213 38.460 0.056 0.000 0.981 168 Y HN -0.050 nan 8.280 nan 0.000 0.507 169 L N 0.631 121.863 121.223 0.016 0.000 2.042 169 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 169 L C 2.269 179.098 176.870 -0.068 0.000 1.076 169 L CA 2.181 56.971 54.840 -0.084 0.000 0.749 169 L CB -1.297 40.762 42.059 0.000 0.000 0.893 169 L HN 0.305 nan 8.230 nan 0.000 0.432 170 N N -0.817 117.890 118.700 0.012 0.000 2.142 170 N HA -0.255 4.485 4.740 -0.001 0.000 0.186 170 N C 1.856 177.376 175.510 0.017 0.000 1.023 170 N CA 0.979 54.038 53.050 0.015 0.000 0.852 170 N CB -0.289 38.227 38.487 0.049 0.000 0.998 170 N HN 0.256 nan 8.380 nan 0.000 0.424 171 F N 1.074 120.981 119.950 -0.072 0.000 2.161 171 F HA -0.069 4.457 4.527 -0.002 0.000 0.300 171 F C 1.720 177.451 175.800 -0.116 0.000 1.089 171 F CA 1.225 59.190 58.000 -0.059 0.000 1.282 171 F CB -0.295 38.704 39.000 -0.002 0.000 1.010 171 F HN 0.079 nan 8.300 nan 0.000 0.485 172 L N -0.287 120.753 121.223 -0.305 0.000 2.201 172 L HA -0.181 4.158 4.340 -0.001 0.000 0.212 172 L C 2.322 179.018 176.870 -0.290 0.000 1.105 172 L CA 1.020 55.637 54.840 -0.372 0.000 0.775 172 L CB -0.540 41.319 42.059 -0.332 0.000 0.913 172 L HN 0.068 nan 8.230 nan 0.000 0.440 173 K N -0.401 119.871 120.400 -0.213 0.000 2.190 173 K HA 0.140 4.459 4.320 -0.001 0.000 0.202 173 K C 0.414 176.922 176.600 -0.153 0.000 1.045 173 K CA 0.569 56.765 56.287 -0.151 0.000 0.976 173 K CB 0.159 32.602 32.500 -0.096 0.000 0.849 173 K HN 0.236 nan 8.250 nan 0.000 0.468 174 N N 2.229 120.843 118.700 -0.144 0.000 2.918 174 N HA 0.139 4.878 4.740 -0.001 0.000 0.270 174 N C -2.219 173.216 175.510 -0.125 0.000 1.536 174 N CA -1.108 51.876 53.050 -0.110 0.000 0.877 174 N CB 1.403 39.861 38.487 -0.048 0.000 1.190 174 N HN -0.025 nan 8.380 nan 0.000 0.492 175 P HA -0.111 nan 4.420 nan 0.000 0.220 175 P C 1.099 178.420 177.300 0.035 0.000 1.144 175 P CA 0.981 63.888 63.100 -0.323 0.000 0.800 175 P CB 0.392 31.767 31.700 -0.542 0.000 0.772 176 M N -0.914 118.686 119.600 0.001 0.000 2.541 176 M HA 0.012 4.492 4.480 -0.001 0.000 0.252 176 M C 1.111 177.449 176.300 0.062 0.000 1.125 176 M CA 0.814 56.136 55.300 0.036 0.000 1.091 176 M CB -1.291 31.300 32.600 -0.016 0.000 1.420 176 M HN -0.130 nan 8.290 nan 0.000 0.486 177 D N 1.072 121.512 120.400 0.067 0.000 2.123 177 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 177 D C 1.852 178.204 176.300 0.086 0.000 0.992 177 D CA 0.912 54.950 54.000 0.064 0.000 0.833 177 D CB -0.204 40.631 40.800 0.059 0.000 0.954 177 D HN 0.248 nan 8.370 nan 0.000 0.455 178 I N 0.675 121.335 120.570 0.151 0.000 2.264 178 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 178 I C 1.958 178.112 176.117 0.062 0.000 1.111 178 I CA 1.127 62.509 61.300 0.138 0.000 1.382 178 I CB -0.221 37.909 38.000 0.217 0.000 1.060 178 I HN 0.005 nan 8.210 nan 0.000 0.418 179 L N 0.321 121.583 121.223 0.065 0.000 2.042 179 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 179 L C 2.289 179.129 176.870 -0.049 0.000 1.076 179 L CA 1.512 56.336 54.840 -0.026 0.000 0.749 179 L CB -1.150 40.924 42.059 0.026 0.000 0.893 179 L HN 0.341 nan 8.230 nan 0.000 0.432 180 N N 0.417 119.112 118.700 -0.009 0.000 2.084 180 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 180 N C 1.957 177.455 175.510 -0.019 0.000 1.030 180 N CA 1.290 54.333 53.050 -0.011 0.000 0.849 180 N CB -0.494 37.995 38.487 0.003 0.000 1.012 180 N HN 0.309 nan 8.380 nan 0.000 0.423 181 L N 0.455 121.672 121.223 -0.010 0.000 2.131 181 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 181 L C 2.189 179.037 176.870 -0.037 0.000 1.092 181 L CA 0.635 55.469 54.840 -0.010 0.000 0.759 181 L CB -0.396 41.669 42.059 0.011 0.000 0.903 181 L HN -0.012 nan 8.230 nan 0.000 0.435 182 V N -0.189 119.673 119.914 -0.086 0.000 2.307 182 V HA -0.241 3.878 4.120 -0.001 0.000 0.245 182 V C 2.616 178.647 176.094 -0.105 0.000 1.045 182 V CA 1.619 63.825 62.300 -0.155 0.000 1.024 182 V CB -0.576 30.995 31.823 -0.420 0.000 0.651 182 V HN 0.411 nan 8.190 nan 0.000 0.449 183 R N 0.257 120.704 120.500 -0.088 0.000 2.091 183 R HA -0.182 4.157 4.340 -0.001 0.000 0.238 183 R C 1.944 178.230 176.300 -0.023 0.000 1.136 183 R CA 1.811 57.884 56.100 -0.045 0.000 0.959 183 R CB -0.561 29.720 30.300 -0.032 0.000 0.856 183 R HN 0.544 nan 8.270 nan 0.000 0.437 184 D N 0.001 120.388 120.400 -0.021 0.000 2.350 184 D HA -0.065 4.574 4.640 -0.001 0.000 0.216 184 D C 0.752 177.046 176.300 -0.009 0.000 0.968 184 D CA 0.864 54.857 54.000 -0.011 0.000 0.894 184 D CB -0.059 40.736 40.800 -0.008 0.000 0.909 184 D HN 0.238 nan 8.370 nan 0.000 0.520 185 N N 0.021 118.713 118.700 -0.013 0.000 2.197 185 N HA 0.110 4.849 4.740 -0.001 0.000 0.228 185 N C 0.198 175.711 175.510 0.004 0.000 1.212 185 N CA 0.000 53.047 53.050 -0.006 0.000 0.883 185 N CB 1.092 39.576 38.487 -0.005 0.000 1.107 185 N HN 0.320 nan 8.380 nan 0.000 0.519 186 M N -1.155 118.453 119.600 0.013 0.000 2.598 186 M HA 0.557 5.036 4.480 -0.001 0.000 0.317 186 M C -0.594 175.744 176.300 0.064 0.000 1.179 186 M CA -0.694 54.637 55.300 0.052 0.000 0.936 186 M CB 1.577 34.225 32.600 0.080 0.000 1.713 186 M HN -0.264 nan 8.290 nan 0.000 0.460 187 I N 3.514 124.150 120.570 0.109 0.000 2.494 187 I HA 0.186 4.355 4.170 -0.001 0.000 0.289 187 I C -0.604 175.606 176.117 0.155 0.000 1.106 187 I CA 0.262 61.627 61.300 0.109 0.000 1.369 187 I CB -0.230 37.865 38.000 0.158 0.000 1.410 187 I HN 0.588 nan 8.210 nan 0.000 0.523 188 L N 4.360 125.639 121.223 0.092 0.000 2.301 188 L HA 0.627 4.966 4.340 -0.001 0.000 0.249 188 L C 1.014 177.923 176.870 0.065 0.000 1.069 188 L CA -0.939 53.954 54.840 0.089 0.000 0.865 188 L CB 1.621 43.713 42.059 0.056 0.000 1.467 188 L HN 0.694 nan 8.230 nan 0.000 0.419 189 G N 0.690 109.526 108.800 0.059 0.000 2.179 189 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.257 189 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.257 189 G C -0.299 174.631 174.900 0.050 0.000 1.010 189 G CA 0.392 45.519 45.100 0.045 0.000 0.736 189 G HN 0.722 nan 8.290 nan 0.000 0.513 190 V N -3.913 116.048 119.914 0.079 0.000 3.001 190 V HA 0.856 4.975 4.120 -0.001 0.000 0.314 190 V C 0.401 176.571 176.094 0.127 0.000 1.099 190 V CA -1.565 60.783 62.300 0.080 0.000 0.989 190 V CB 1.819 33.669 31.823 0.046 0.000 1.040 190 V HN 0.440 nan 8.190 nan 0.000 0.434 191 R N 1.199 121.767 120.500 0.114 0.000 2.340 191 R HA 0.714 5.053 4.340 -0.001 0.000 0.300 191 R C -0.573 175.844 176.300 0.195 0.000 1.069 191 R CA 0.000 56.175 56.100 0.125 0.000 0.984 191 R CB 1.329 31.678 30.300 0.082 0.000 1.003 191 R HN 1.124 nan 8.270 nan 0.000 0.459 192 V N 0.482 120.489 119.914 0.155 0.000 3.130 192 V HA 0.668 4.787 4.120 -0.001 0.000 0.310 192 V C -1.472 174.636 176.094 0.024 0.000 1.158 192 V CA -1.135 61.238 62.300 0.121 0.000 1.029 192 V CB 2.018 33.894 31.823 0.088 0.000 1.057 192 V HN 0.669 nan 8.190 nan 0.000 0.436 193 K N 2.128 122.503 120.400 -0.041 0.000 2.323 193 K HA 0.665 4.985 4.320 -0.001 0.000 0.259 193 K C -1.212 175.267 176.600 -0.202 0.000 0.947 193 K CA -0.709 55.514 56.287 -0.107 0.000 0.819 193 K CB 1.491 33.954 32.500 -0.063 0.000 1.109 193 K HN 0.718 nan 8.250 nan 0.000 0.429 194 I N 6.837 127.165 120.570 -0.404 0.000 2.310 194 I HA 0.195 4.364 4.170 -0.001 0.000 0.287 194 I C 0.345 176.255 176.117 -0.346 0.000 1.073 194 I CA -0.510 60.505 61.300 -0.475 0.000 1.216 194 I CB -0.169 37.218 38.000 -1.023 0.000 1.415 194 I HN 0.666 nan 8.210 nan 0.000 0.480 195 L N 4.605 125.725 121.223 -0.171 0.000 2.394 195 L HA 0.473 4.812 4.340 -0.001 0.000 0.229 195 L C 1.192 178.020 176.870 -0.071 0.000 1.225 195 L CA 0.532 55.312 54.840 -0.100 0.000 0.829 195 L CB 0.088 42.114 42.059 -0.056 0.000 1.195 195 L HN 0.800 nan 8.230 nan 0.000 0.548 196 G N 0.118 108.899 108.800 -0.033 0.000 2.710 196 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.668 196 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.668 196 G C -1.231 173.673 174.900 0.005 0.000 1.320 196 G CA -0.781 44.315 45.100 -0.007 0.000 0.860 196 G HN 0.568 nan 8.290 nan 0.000 0.538 197 D N 0.356 120.769 120.400 0.022 0.000 2.372 197 D HA 0.512 5.151 4.640 -0.001 0.000 0.243 197 D C 1.362 177.700 176.300 0.062 0.000 1.121 197 D CA 1.847 55.867 54.000 0.034 0.000 0.898 197 D CB 0.870 41.688 40.800 0.030 0.000 1.202 197 D HN 1.932 nan 8.370 nan 0.000 0.428 198 G N 1.279 110.125 108.800 0.078 0.000 2.159 198 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.256 198 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.256 198 G C 0.575 175.599 174.900 0.207 0.000 0.977 198 G CA 0.391 45.569 45.100 0.131 0.000 0.652 198 G HN 0.685 nan 8.290 nan 0.000 0.531 199 S N 0.281 116.040 115.700 0.098 0.000 2.642 199 S HA 0.431 4.900 4.470 -0.001 0.000 0.308 199 S C 0.346 175.013 174.600 0.111 0.000 1.255 199 S CA 0.949 59.154 58.200 0.009 0.000 1.057 199 S CB -0.237 62.950 63.200 -0.022 0.000 0.785 199 S HN 1.626 nan 8.310 nan 0.000 0.500 200 F N 1.435 121.393 119.950 0.014 0.000 2.726 200 F HA 0.833 5.359 4.527 -0.001 0.000 0.324 200 F C -0.636 175.171 175.800 0.013 0.000 1.140 200 F CA -1.201 56.806 58.000 0.011 0.000 0.964 200 F CB 1.247 40.251 39.000 0.006 0.000 1.399 200 F HN 0.528 nan 8.300 nan 0.000 0.491 201 E N -0.058 120.322 120.200 0.299 0.000 2.340 201 E HA 0.692 5.041 4.350 -0.001 0.000 0.273 201 E C -0.936 175.806 176.600 0.237 0.000 0.891 201 E CA -0.901 55.598 56.400 0.164 0.000 0.757 201 E CB 2.436 32.188 29.700 0.087 0.000 1.231 201 E HN 1.244 nan 8.360 nan 0.000 0.439 202 G N 1.710 110.613 108.800 0.172 0.000 2.340 202 G HA2 0.346 4.305 3.960 -0.001 0.000 0.299 202 G HA3 0.346 4.305 3.960 -0.001 0.000 0.299 202 G C -1.778 173.189 174.900 0.110 0.000 1.291 202 G CA -0.844 44.342 45.100 0.142 0.000 0.841 202 G HN 0.353 nan 8.290 nan 0.000 0.500 203 I N 1.651 122.272 120.570 0.086 0.000 2.331 203 I HA 0.563 4.732 4.170 -0.001 0.000 0.292 203 I C 1.031 177.188 176.117 0.067 0.000 0.998 203 I CA -0.711 60.634 61.300 0.075 0.000 1.267 203 I CB 1.377 39.408 38.000 0.053 0.000 1.386 203 I HN 0.713 nan 8.210 nan 0.000 0.476 204 A N 6.620 129.488 122.820 0.080 0.000 2.457 204 A HA 0.257 4.576 4.320 -0.001 0.000 0.298 204 A C 1.106 178.712 177.584 0.036 0.000 1.288 204 A CA -0.227 51.840 52.037 0.050 0.000 0.956 204 A CB -0.209 18.847 19.000 0.094 0.000 1.135 204 A HN 0.733 nan 8.150 nan 0.000 0.535 205 E N 1.121 121.326 120.200 0.009 0.000 2.060 205 E HA 0.037 4.387 4.350 -0.001 0.000 0.189 205 E C 0.141 176.741 176.600 0.000 0.000 0.974 205 E CA 1.172 57.577 56.400 0.008 0.000 0.808 205 E CB 0.174 29.875 29.700 0.002 0.000 0.768 205 E HN 0.880 nan 8.360 nan 0.000 0.453 206 D N -1.625 118.763 120.400 -0.021 0.000 2.827 206 D HA 0.182 4.821 4.640 -0.001 0.000 0.336 206 D C -1.514 174.759 176.300 -0.046 0.000 1.374 206 D CA -0.582 53.407 54.000 -0.019 0.000 0.794 206 D CB 0.519 41.316 40.800 -0.005 0.000 1.364 206 D HN -0.038 nan 8.370 nan 0.000 0.464 207 I N -0.566 119.993 120.570 -0.019 0.000 2.493 207 I HA 0.665 4.834 4.170 -0.001 0.000 0.298 207 I C -0.244 175.906 176.117 0.054 0.000 0.998 207 I CA -0.874 60.432 61.300 0.011 0.000 1.137 207 I CB 1.653 39.686 38.000 0.055 0.000 1.310 207 I HN 0.311 nan 8.210 nan 0.000 0.445 208 D N 3.502 123.964 120.400 0.103 0.000 2.478 208 D HA 0.033 4.672 4.640 -0.001 0.000 0.274 208 D C 0.778 177.166 176.300 0.146 0.000 1.234 208 D CA -0.256 53.817 54.000 0.122 0.000 1.069 208 D CB 0.316 41.206 40.800 0.150 0.000 1.113 208 D HN 0.727 nan 8.370 nan 0.000 0.571 209 D N -0.893 119.581 120.400 0.123 0.000 2.309 209 D HA -0.189 4.450 4.640 -0.001 0.000 0.212 209 D C 1.201 177.458 176.300 -0.072 0.000 0.968 209 D CA 0.754 54.760 54.000 0.010 0.000 0.882 209 D CB -0.440 40.320 40.800 -0.066 0.000 0.918 209 D HN 0.334 nan 8.370 nan 0.000 0.503 210 F N -0.136 119.901 119.950 0.145 0.000 2.695 210 F HA 0.353 4.879 4.527 -0.001 0.000 0.303 210 F C 2.016 177.985 175.800 0.282 0.000 1.091 210 F CA 0.373 58.479 58.000 0.176 0.000 1.300 210 F CB 0.942 40.018 39.000 0.127 0.000 1.071 210 F HN 0.182 nan 8.300 nan 0.000 0.578 211 G N 0.860 109.942 108.800 0.469 0.000 2.157 211 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.239 211 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.239 211 G C 0.369 175.693 174.900 0.708 0.000 0.982 211 G CA -0.604 44.899 45.100 0.672 0.000 0.650 211 G HN 0.270 nan 8.290 nan 0.000 0.527 212 R N -0.276 120.498 120.500 0.457 0.000 2.438 212 R HA 0.469 4.808 4.340 -0.001 0.000 0.287 212 R C 0.308 176.617 176.300 0.014 0.000 1.077 212 R CA -0.677 55.609 56.100 0.311 0.000 1.034 212 R CB 0.926 31.342 30.300 0.193 0.000 0.993 212 R HN 0.210 nan 8.270 nan 0.000 0.459 213 L N 4.689 125.642 121.223 -0.451 0.000 2.410 213 L HA 0.154 4.493 4.340 -0.001 0.000 0.273 213 L C -0.539 176.139 176.870 -0.320 0.000 1.144 213 L CA 0.310 54.707 54.840 -0.738 0.000 0.863 213 L CB 0.490 41.600 42.059 -1.583 0.000 1.140 213 L HN 0.439 nan 8.230 nan 0.000 0.463 214 I N 7.301 127.763 120.570 -0.180 0.000 2.304 214 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 214 I C 0.133 176.215 176.117 -0.057 0.000 1.018 214 I CA -0.128 61.122 61.300 -0.083 0.000 1.260 214 I CB 0.653 38.629 38.000 -0.039 0.000 1.390 214 I HN 0.530 nan 8.210 nan 0.000 0.475 215 I N 6.379 126.936 120.570 -0.021 0.000 2.433 215 I HA 0.398 4.567 4.170 -0.001 0.000 0.292 215 I C 0.371 176.494 176.117 0.009 0.000 1.001 215 I CA -0.816 60.505 61.300 0.035 0.000 1.119 215 I CB 2.021 40.127 38.000 0.176 0.000 1.289 215 I HN 0.477 nan 8.210 nan 0.000 0.438 216 R N 6.380 126.893 120.500 0.022 0.000 2.215 216 R HA 0.504 4.843 4.340 -0.001 0.000 0.336 216 R C -1.254 175.059 176.300 0.021 0.000 0.996 216 R CA -0.705 55.397 56.100 0.004 0.000 0.847 216 R CB 0.725 31.030 30.300 0.007 0.000 1.127 216 R HN 0.459 nan 8.270 nan 0.000 0.465 217 L N 3.118 124.338 121.223 -0.006 0.000 2.466 217 L HA 0.096 4.436 4.340 -0.001 0.000 0.257 217 L C 1.257 178.136 176.870 0.015 0.000 1.189 217 L CA 0.295 55.145 54.840 0.018 0.000 0.813 217 L CB 0.809 42.851 42.059 -0.028 0.000 1.118 217 L HN 0.639 nan 8.230 nan 0.000 0.471 218 D N -0.539 119.878 120.400 0.028 0.000 2.271 218 D HA -0.152 4.487 4.640 -0.001 0.000 0.207 218 D C 1.876 178.181 176.300 0.008 0.000 0.983 218 D CA 1.530 55.542 54.000 0.021 0.000 0.878 218 D CB 0.011 40.827 40.800 0.026 0.000 0.920 218 D HN 0.664 nan 8.370 nan 0.000 0.479 219 S N -1.347 114.353 115.700 -0.000 0.000 2.562 219 S HA 0.229 4.698 4.470 -0.001 0.000 0.221 219 S C 1.778 176.370 174.600 -0.013 0.000 0.975 219 S CA 0.716 58.911 58.200 -0.008 0.000 0.918 219 S CB 0.422 63.613 63.200 -0.015 0.000 0.772 219 S HN 0.314 nan 8.310 nan 0.000 0.531 220 G N 1.032 109.824 108.800 -0.014 0.000 2.194 220 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.236 220 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.236 220 G C -0.150 174.732 174.900 -0.030 0.000 0.987 220 G CA 0.133 45.223 45.100 -0.017 0.000 0.635 220 G HN 0.779 nan 8.290 nan 0.000 0.520 221 E N 0.516 120.689 120.200 -0.045 0.000 2.392 221 E HA 0.424 4.774 4.350 -0.001 0.000 0.264 221 E C -0.240 176.308 176.600 -0.086 0.000 1.024 221 E CA -0.303 56.055 56.400 -0.070 0.000 0.903 221 E CB 0.836 30.479 29.700 -0.095 0.000 0.963 221 E HN 0.170 nan 8.360 nan 0.000 0.432 222 V N 5.525 125.387 119.914 -0.087 0.000 2.384 222 V HA 0.303 4.422 4.120 -0.001 0.000 0.287 222 V C -0.096 175.924 176.094 -0.123 0.000 1.020 222 V CA -0.614 61.634 62.300 -0.087 0.000 0.850 222 V CB 1.469 33.262 31.823 -0.051 0.000 0.987 222 V HN 0.645 nan 8.190 nan 0.000 0.436 223 K N 3.892 124.194 120.400 -0.164 0.000 2.203 223 K HA 0.630 4.949 4.320 -0.001 0.000 0.251 223 K C -0.849 175.701 176.600 -0.083 0.000 0.944 223 K CA -0.917 55.254 56.287 -0.192 0.000 0.829 223 K CB 2.422 34.645 32.500 -0.462 0.000 1.125 223 K HN 0.517 nan 8.250 nan 0.000 0.430 224 K N 2.014 122.386 120.400 -0.047 0.000 2.425 224 K HA 0.225 4.544 4.320 -0.001 0.000 0.259 224 K C -0.478 176.139 176.600 0.027 0.000 0.978 224 K CA -0.719 55.559 56.287 -0.014 0.000 0.883 224 K CB 1.576 34.073 32.500 -0.005 0.000 1.110 224 K HN 0.366 nan 8.250 nan 0.000 0.436 225 V N 2.021 121.944 119.914 0.015 0.000 2.407 225 V HA 0.509 4.628 4.120 -0.001 0.000 0.278 225 V C -0.041 176.177 176.094 0.207 0.000 1.037 225 V CA -0.755 61.601 62.300 0.094 0.000 0.900 225 V CB 0.465 32.325 31.823 0.063 0.000 0.983 225 V HN 0.580 nan 8.190 nan 0.000 0.459 226 I N 6.206 126.932 120.570 0.261 0.000 2.440 226 I HA 0.382 4.552 4.170 -0.001 0.000 0.294 226 I C -0.139 176.221 176.117 0.405 0.000 0.995 226 I CA -0.861 60.611 61.300 0.286 0.000 1.306 226 I CB 1.397 39.442 38.000 0.074 0.000 1.407 226 I HN 0.882 nan 8.210 nan 0.000 0.501 227 Y N 4.050 124.560 120.300 0.350 0.000 2.316 227 Y HA 0.757 5.307 4.550 -0.001 0.000 0.331 227 Y C 0.323 176.217 175.900 -0.010 0.000 1.083 227 Y CA -0.560 57.575 58.100 0.058 0.000 1.206 227 Y CB 0.924 39.117 38.460 -0.446 0.000 1.195 227 Y HN 0.679 nan 8.280 nan 0.000 0.497 228 G N 2.523 111.409 108.800 0.142 0.000 3.331 228 G HA2 0.023 3.982 3.960 -0.001 0.000 0.153 228 G HA3 0.023 3.982 3.960 -0.001 0.000 0.153 228 G C -0.966 173.972 174.900 0.062 0.000 1.216 228 G CA -0.453 44.683 45.100 0.060 0.000 1.426 228 G HN 0.431 nan 8.290 nan 0.000 0.705 229 D N 1.504 121.929 120.400 0.042 0.000 2.663 229 D HA 0.342 4.981 4.640 -0.001 0.000 0.243 229 D C 0.701 177.030 176.300 0.049 0.000 1.218 229 D CA 0.123 54.142 54.000 0.032 0.000 0.846 229 D CB 0.473 41.285 40.800 0.021 0.000 1.014 229 D HN 0.457 nan 8.370 nan 0.000 0.476 230 V N -2.657 117.304 119.914 0.079 0.000 2.547 230 V HA 0.756 4.875 4.120 -0.001 0.000 0.299 230 V C -0.024 176.121 176.094 0.086 0.000 1.040 230 V CA -0.784 61.585 62.300 0.114 0.000 0.913 230 V CB 2.132 34.098 31.823 0.239 0.000 0.992 230 V HN -0.039 nan 8.190 nan 0.000 0.449 231 S N 4.076 119.818 115.700 0.070 0.000 2.571 231 S HA 0.657 5.127 4.470 -0.001 0.000 0.284 231 S C -1.155 173.461 174.600 0.026 0.000 1.128 231 S CA -0.679 57.541 58.200 0.034 0.000 0.970 231 S CB 1.428 64.629 63.200 0.000 0.000 1.039 231 S HN 1.117 nan 8.310 nan 0.000 0.485 232 L N 5.804 127.044 121.223 0.028 0.000 2.296 232 L HA 0.772 5.111 4.340 -0.001 0.000 0.286 232 L C -0.957 175.800 176.870 -0.187 0.000 1.023 232 L CA -0.629 54.188 54.840 -0.038 0.000 0.812 232 L CB 0.827 42.932 42.059 0.077 0.000 1.223 232 L HN 0.813 nan 8.230 nan 0.000 0.421 233 R N 3.597 123.972 120.500 -0.210 0.000 2.686 233 R HA 0.593 4.932 4.340 -0.001 0.000 0.286 233 R C -1.439 174.739 176.300 -0.203 0.000 0.969 233 R CA -0.618 55.351 56.100 -0.217 0.000 0.898 233 R CB 1.217 31.468 30.300 -0.083 0.000 1.183 233 R HN 0.220 nan 8.270 nan 0.000 0.456 234 F N 2.678 122.657 119.950 0.048 0.000 2.375 234 F HA 0.522 5.048 4.527 -0.002 0.000 0.333 234 F C 0.101 175.896 175.800 -0.008 0.000 1.104 234 F CA -0.656 57.360 58.000 0.027 0.000 1.149 234 F CB 0.945 39.960 39.000 0.026 0.000 1.190 234 F HN 0.424 nan 8.300 nan 0.000 0.533 235 L N 0.000 121.345 121.223 0.203 0.000 2.949 235 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 235 L CA 0.000 54.893 54.840 0.088 0.000 0.813 235 L CB 0.000 42.095 42.059 0.060 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502