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 1zcf_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAGSAAA NTQTTGYKAG ALGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.508 175.510 -0.004 0.000 1.280 3 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 3 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 4 L N 2.981 124.202 121.223 -0.004 0.000 2.331 4 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 4 L C -2.142 174.724 176.870 -0.007 0.000 1.022 4 L CA -1.410 53.427 54.840 -0.005 0.000 0.812 4 L CB 1.695 43.752 42.059 -0.004 0.000 1.257 4 L HN 0.003 nan 8.230 nan 0.000 0.435 5 P HA 0.082 nan 4.420 nan 0.000 0.271 5 P C -1.271 176.023 177.300 -0.009 0.000 1.244 5 P CA -0.301 62.793 63.100 -0.010 0.000 0.793 5 P CB 0.428 32.120 31.700 -0.013 0.000 0.984 6 N N 1.165 119.860 118.700 -0.008 0.000 2.531 6 N HA 0.343 5.083 4.740 -0.000 0.000 0.268 6 N C -0.682 174.823 175.510 -0.008 0.000 1.023 6 N CA -0.264 52.782 53.050 -0.008 0.000 0.896 6 N CB 0.901 39.384 38.487 -0.006 0.000 1.233 6 N HN 0.341 nan 8.380 nan 0.000 0.512 7 I N -1.495 119.069 120.570 -0.010 0.000 2.846 7 I HA 0.755 4.925 4.170 -0.000 0.000 0.307 7 I C -0.632 175.477 176.117 -0.013 0.000 1.053 7 I CA -1.049 60.244 61.300 -0.012 0.000 1.050 7 I CB 2.046 40.036 38.000 -0.015 0.000 1.239 7 I HN -0.136 nan 8.210 nan 0.000 0.439 8 V N 4.210 124.115 119.914 -0.015 0.000 2.914 8 V HA 0.498 4.618 4.120 -0.000 0.000 0.314 8 V C -0.250 175.827 176.094 -0.027 0.000 1.084 8 V CA -0.560 61.729 62.300 -0.018 0.000 0.963 8 V CB 2.350 34.164 31.823 -0.015 0.000 1.025 8 V HN 0.555 nan 8.190 nan 0.000 0.432 9 I N 4.375 124.927 120.570 -0.029 0.000 2.371 9 I HA 0.350 4.519 4.170 -0.000 0.000 0.282 9 I C -1.120 174.968 176.117 -0.048 0.000 1.031 9 I CA -0.507 60.768 61.300 -0.041 0.000 1.180 9 I CB 1.180 39.162 38.000 -0.031 0.000 1.336 9 I HN 0.269 nan 8.210 nan 0.000 0.467 10 L N 5.911 127.092 121.223 -0.071 0.000 2.290 10 L HA 0.622 4.962 4.340 -0.000 0.000 0.284 10 L C 0.508 177.326 176.870 -0.086 0.000 1.078 10 L CA 0.162 54.959 54.840 -0.071 0.000 0.815 10 L CB 1.134 43.145 42.059 -0.080 0.000 1.162 10 L HN 0.656 nan 8.230 nan 0.000 0.435 11 A N 1.838 124.625 122.820 -0.054 0.000 2.330 11 A HA 0.884 5.204 4.320 -0.000 0.000 0.329 11 A C -0.095 177.473 177.584 -0.027 0.000 1.135 11 A CA -0.163 51.847 52.037 -0.044 0.000 0.817 11 A CB 1.210 20.193 19.000 -0.027 0.000 1.269 11 A HN 0.726 nan 8.150 nan 0.000 0.469 12 T N -1.846 112.698 114.554 -0.015 0.000 3.686 12 T HA 0.515 4.865 4.350 -0.000 0.000 0.248 12 T C 0.936 175.621 174.700 -0.025 0.000 1.090 12 T CA 0.601 62.700 62.100 -0.002 0.000 1.659 12 T CB -0.162 68.737 68.868 0.051 0.000 0.780 12 T HN 2.559 nan 8.240 nan 0.000 0.632 13 G N 2.098 110.884 108.800 -0.023 0.000 4.230 13 G HA2 0.042 4.002 3.960 -0.000 0.000 0.340 13 G HA3 0.042 4.002 3.960 -0.000 0.000 0.340 13 G C 1.324 176.206 174.900 -0.029 0.000 1.315 13 G CA 1.428 46.511 45.100 -0.028 0.000 1.033 13 G HN 2.310 nan 8.290 nan 0.000 0.741 14 G N -2.307 106.453 108.800 -0.067 0.000 2.578 14 G HA2 0.043 4.003 3.960 -0.000 0.000 0.275 14 G HA3 0.043 4.003 3.960 -0.000 0.000 0.275 14 G C 0.852 175.761 174.900 0.016 0.000 1.271 14 G CA 1.939 47.005 45.100 -0.055 0.000 0.941 14 G HN 1.845 nan 8.290 nan 0.000 0.564 15 T N -0.144 114.451 114.554 0.068 0.000 2.964 15 T HA 0.268 4.618 4.350 -0.000 0.000 0.249 15 T C 2.364 177.130 174.700 0.110 0.000 1.000 15 T CA 0.695 62.888 62.100 0.155 0.000 0.992 15 T CB 0.156 69.154 68.868 0.217 0.000 1.087 15 T HN 0.626 nan 8.240 nan 0.000 0.489 16 I N 1.718 122.332 120.570 0.073 0.000 2.315 16 I HA -0.105 4.065 4.170 -0.000 0.000 0.251 16 I C 0.794 176.934 176.117 0.039 0.000 1.125 16 I CA 1.027 62.357 61.300 0.050 0.000 1.392 16 I CB -0.059 37.965 38.000 0.040 0.000 1.065 16 I HN 0.165 nan 8.210 nan 0.000 0.424 17 A N 0.754 123.600 122.820 0.042 0.000 2.978 17 A HA 0.677 4.997 4.320 -0.000 0.000 0.341 17 A C -0.068 177.548 177.584 0.052 0.000 1.105 17 A CA 0.109 52.167 52.037 0.035 0.000 0.819 17 A CB -0.006 19.007 19.000 0.022 0.000 1.080 17 A HN 0.380 nan 8.150 nan 0.000 0.476 18 G N 0.715 109.561 108.800 0.077 0.000 2.711 18 G HA2 0.521 4.481 3.960 -0.000 0.000 0.288 18 G HA3 0.521 4.481 3.960 -0.000 0.000 0.288 18 G C -0.207 174.767 174.900 0.124 0.000 1.451 18 G CA 0.254 45.431 45.100 0.128 0.000 1.186 18 G HN 0.951 nan 8.290 nan 0.000 0.560 19 S N 1.126 116.887 115.700 0.101 0.000 2.671 19 S HA 0.923 5.393 4.470 -0.000 0.000 0.272 19 S C 0.644 175.304 174.600 0.100 0.000 1.174 19 S CA 0.188 58.426 58.200 0.062 0.000 1.004 19 S CB 1.924 65.147 63.200 0.039 0.000 1.077 19 S HN 1.831 nan 8.310 nan 0.000 0.553 20 A N -0.353 122.493 122.820 0.044 0.000 2.985 20 A HA 0.901 5.221 4.320 -0.000 0.000 0.248 20 A C 0.852 178.460 177.584 0.041 0.000 1.195 20 A CA -0.324 51.749 52.037 0.060 0.000 0.798 20 A CB -0.053 18.937 19.000 -0.017 0.000 1.376 20 A HN 1.488 nan 8.150 nan 0.000 0.574 21 A N -1.879 120.961 122.820 0.033 0.000 2.220 21 A HA 0.676 4.996 4.320 -0.000 0.000 0.211 21 A C 0.877 178.466 177.584 0.009 0.000 1.176 21 A CA 1.695 53.746 52.037 0.022 0.000 0.834 21 A CB -0.455 18.560 19.000 0.025 0.000 0.868 21 A HN 2.281 nan 8.150 nan 0.000 0.488 22 A N -0.913 121.906 122.820 -0.000 0.000 4.028 22 A HA 0.491 4.811 4.320 -0.000 0.000 0.281 22 A C 0.415 177.988 177.584 -0.019 0.000 1.061 22 A CA 0.279 52.312 52.037 -0.007 0.000 0.580 22 A CB -0.566 18.431 19.000 -0.005 0.000 1.662 22 A HN 0.109 nan 8.150 nan 0.000 0.781 23 N N 0.165 118.854 118.700 -0.019 0.000 2.242 23 N HA -0.000 4.740 4.740 -0.000 0.000 0.198 23 N C 1.060 176.550 175.510 -0.033 0.000 1.042 23 N CA 2.137 55.172 53.050 -0.025 0.000 0.964 23 N CB -0.333 38.143 38.487 -0.020 0.000 1.156 23 N HN 0.856 nan 8.380 nan 0.000 0.503 24 T N -0.455 114.083 114.554 -0.026 0.000 4.216 24 T HA 0.034 4.384 4.350 -0.000 0.000 0.221 24 T C -0.133 174.550 174.700 -0.029 0.000 0.939 24 T CA 0.062 62.145 62.100 -0.028 0.000 1.218 24 T CB -0.755 68.101 68.868 -0.020 0.000 1.266 24 T HN 0.320 nan 8.240 nan 0.000 0.917 25 Q N 1.905 121.678 119.800 -0.045 0.000 3.021 25 Q HA 0.233 4.572 4.340 -0.000 0.000 0.234 25 Q C 0.441 176.384 176.000 -0.094 0.000 0.930 25 Q CA -0.336 55.441 55.803 -0.043 0.000 0.714 25 Q CB 0.974 29.697 28.738 -0.025 0.000 1.325 25 Q HN 0.748 nan 8.270 nan 0.000 0.473 26 T N -2.078 112.424 114.554 -0.087 0.000 3.105 26 T HA 0.194 4.544 4.350 -0.000 0.000 0.253 26 T C 0.363 175.039 174.700 -0.040 0.000 1.047 26 T CA -0.026 61.986 62.100 -0.148 0.000 0.944 26 T CB 0.321 69.131 68.868 -0.098 0.000 1.016 26 T HN 0.259 nan 8.240 nan 0.000 0.544 27 T N 1.878 116.453 114.554 0.036 0.000 3.226 27 T HA 0.636 4.986 4.350 -0.000 0.000 0.378 27 T C 0.062 174.847 174.700 0.143 0.000 1.380 27 T CA -0.441 61.730 62.100 0.118 0.000 1.396 27 T CB 0.449 69.354 68.868 0.061 0.000 1.044 27 T HN 0.663 nan 8.240 nan 0.000 0.586 28 G N 3.120 112.091 108.800 0.286 0.000 2.220 28 G HA2 0.334 4.294 3.960 -0.000 0.000 0.221 28 G HA3 0.334 4.294 3.960 -0.000 0.000 0.221 28 G C -1.008 174.082 174.900 0.318 0.000 2.189 28 G CA -0.818 44.409 45.100 0.210 0.000 1.153 28 G HN 0.651 nan 8.290 nan 0.000 0.621 29 Y N -1.541 118.757 120.300 -0.004 0.000 2.853 29 Y HA 0.901 5.451 4.550 -0.000 0.000 0.326 29 Y C -0.707 175.189 175.900 -0.006 0.000 1.384 29 Y CA -1.823 56.274 58.100 -0.004 0.000 1.077 29 Y CB 0.970 39.428 38.460 -0.003 0.000 1.395 29 Y HN 0.481 nan 8.280 nan 0.000 0.451 30 K N 0.327 120.744 120.400 0.028 0.000 2.607 30 K HA 0.825 5.145 4.320 -0.000 0.000 0.287 30 K C -1.336 175.267 176.600 0.005 0.000 0.996 30 K CA -0.178 56.058 56.287 -0.084 0.000 0.876 30 K CB 2.321 34.790 32.500 -0.051 0.000 1.496 30 K HN 1.160 nan 8.250 nan 0.000 0.415 31 A N 0.285 123.087 122.820 -0.031 0.000 3.934 31 A HA 0.706 5.026 4.320 -0.000 0.000 0.163 31 A C 0.434 178.012 177.584 -0.010 0.000 1.103 31 A CA 0.084 52.121 52.037 0.000 0.000 1.170 31 A CB -0.553 18.441 19.000 -0.010 0.000 1.564 31 A HN 1.290 nan 8.150 nan 0.000 0.705 32 G N -1.785 107.006 108.800 -0.014 0.000 2.341 32 G HA2 0.148 4.108 3.960 -0.000 0.000 0.292 32 G HA3 0.148 4.108 3.960 -0.000 0.000 0.292 32 G C 0.610 175.507 174.900 -0.006 0.000 1.021 32 G CA 1.417 46.508 45.100 -0.014 0.000 0.905 32 G HN 2.062 nan 8.290 nan 0.000 0.508 33 A N -1.885 120.936 122.820 0.001 0.000 2.574 33 A HA 0.620 4.940 4.320 -0.000 0.000 0.170 33 A C 0.348 177.935 177.584 0.006 0.000 1.617 33 A CA 0.326 52.365 52.037 0.004 0.000 1.189 33 A CB 0.551 19.555 19.000 0.007 0.000 1.496 33 A HN 0.625 nan 8.150 nan 0.000 0.505 34 L N 0.809 122.037 121.223 0.008 0.000 2.307 34 L HA 0.662 5.002 4.340 -0.000 0.000 0.282 34 L C 0.693 177.566 176.870 0.004 0.000 1.051 34 L CA 0.081 54.926 54.840 0.009 0.000 0.804 34 L CB 1.440 43.508 42.059 0.014 0.000 1.197 34 L HN 0.237 nan 8.230 nan 0.000 0.431 35 G N 0.842 109.644 108.800 0.003 0.000 2.371 35 G HA2 0.414 4.374 3.960 -0.000 0.000 0.326 35 G HA3 0.414 4.374 3.960 -0.000 0.000 0.326 35 G C 0.709 175.609 174.900 0.000 0.000 1.127 35 G CA -0.452 44.648 45.100 0.000 0.000 0.885 35 G HN 0.513 nan 8.290 nan 0.000 0.477 36 V N 1.241 121.153 119.914 -0.003 0.000 2.660 36 V HA -0.151 3.969 4.120 -0.000 0.000 0.257 36 V C 2.430 178.523 176.094 -0.001 0.000 1.088 36 V CA 2.752 65.050 62.300 -0.004 0.000 1.106 36 V CB -0.176 31.642 31.823 -0.010 0.000 0.686 36 V HN 0.830 nan 8.190 nan 0.000 0.481 37 E N 0.656 120.855 120.200 -0.001 0.000 2.268 37 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 37 E C 2.029 178.630 176.600 0.002 0.000 0.995 37 E CA 1.776 58.176 56.400 0.000 0.000 0.836 37 E CB -0.328 29.372 29.700 0.000 0.000 0.763 37 E HN 0.847 nan 8.360 nan 0.000 0.491 38 T N -2.418 112.138 114.554 0.003 0.000 3.037 38 T HA 0.135 4.485 4.350 -0.000 0.000 0.252 38 T C 1.910 176.614 174.700 0.006 0.000 1.073 38 T CA 0.059 62.161 62.100 0.004 0.000 1.091 38 T CB -0.218 68.653 68.868 0.005 0.000 0.935 38 T HN 0.100 nan 8.240 nan 0.000 0.488 39 L N 0.576 121.803 121.223 0.007 0.000 2.201 39 L HA 0.136 4.476 4.340 -0.000 0.000 0.212 39 L C 2.435 179.312 176.870 0.012 0.000 1.105 39 L CA 1.059 55.904 54.840 0.010 0.000 0.775 39 L CB -0.501 41.564 42.059 0.010 0.000 0.913 39 L HN 0.288 nan 8.230 nan 0.000 0.440 40 I N -1.003 119.573 120.570 0.010 0.000 2.493 40 I HA -0.259 3.911 4.170 -0.000 0.000 0.254 40 I C 2.453 178.578 176.117 0.013 0.000 1.160 40 I CA 0.925 62.233 61.300 0.013 0.000 1.445 40 I CB -0.359 37.647 38.000 0.010 0.000 1.086 40 I HN 0.350 nan 8.210 nan 0.000 0.433 41 Q N 1.182 120.988 119.800 0.009 0.000 2.020 41 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 41 Q C 2.596 178.601 176.000 0.007 0.000 0.982 41 Q CA 1.808 57.615 55.803 0.007 0.000 0.838 41 Q CB -0.323 28.418 28.738 0.005 0.000 0.899 41 Q HN 0.579 nan 8.270 nan 0.000 0.423 42 A N 0.471 123.295 122.820 0.007 0.000 2.042 42 A HA -0.112 4.208 4.320 -0.000 0.000 0.222 42 A C 1.028 178.617 177.584 0.008 0.000 1.167 42 A CA 1.145 53.186 52.037 0.006 0.000 0.649 42 A CB -0.024 18.980 19.000 0.007 0.000 0.809 42 A HN 0.194 nan 8.150 nan 0.000 0.457 43 V N -0.318 119.606 119.914 0.016 0.000 2.340 43 V HA 0.220 4.340 4.120 -0.000 0.000 0.277 43 V C -2.107 174.005 176.094 0.030 0.000 1.017 43 V CA -0.863 61.451 62.300 0.024 0.000 0.820 43 V CB 1.474 33.324 31.823 0.046 0.000 1.028 43 V HN 0.144 nan 8.190 nan 0.000 0.436 44 P HA -0.033 nan 4.420 nan 0.000 0.216 44 P C 1.428 178.751 177.300 0.040 0.000 1.153 44 P CA 0.790 63.903 63.100 0.022 0.000 0.844 44 P CB 0.530 32.236 31.700 0.010 0.000 0.787 45 E N -0.244 119.981 120.200 0.041 0.000 2.136 45 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 45 E C 1.924 178.622 176.600 0.162 0.000 1.019 45 E CA 1.136 57.582 56.400 0.077 0.000 0.819 45 E CB -1.191 28.515 29.700 0.010 0.000 0.739 45 E HN 0.195 nan 8.360 nan 0.000 0.458 46 L N 0.428 121.748 121.223 0.162 0.000 2.013 46 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 46 L C 1.210 178.123 176.870 0.071 0.000 1.073 46 L CA 1.322 56.241 54.840 0.131 0.000 0.753 46 L CB -0.452 41.659 42.059 0.087 0.000 0.890 46 L HN 0.039 nan 8.230 nan 0.000 0.432 47 K N 0.231 120.663 120.400 0.053 0.000 2.978 47 K HA 0.005 4.325 4.320 -0.000 0.000 0.261 47 K C 0.399 177.021 176.600 0.036 0.000 1.181 47 K CA 0.167 56.474 56.287 0.033 0.000 1.164 47 K CB -0.185 32.330 32.500 0.025 0.000 1.331 47 K HN 0.298 nan 8.250 nan 0.000 0.266 48 T N -1.093 113.487 114.554 0.044 0.000 3.123 48 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 48 T C 1.232 175.951 174.700 0.030 0.000 0.873 48 T CA -0.234 61.893 62.100 0.045 0.000 0.854 48 T CB 0.269 69.182 68.868 0.074 0.000 1.254 48 T HN 0.168 nan 8.240 nan 0.000 0.570 49 L N 0.512 121.744 121.223 0.015 0.000 2.357 49 L HA 0.693 5.033 4.340 -0.000 0.000 0.211 49 L C 1.031 177.886 176.870 -0.025 0.000 1.075 49 L CA 0.287 55.111 54.840 -0.025 0.000 0.830 49 L CB 0.113 42.117 42.059 -0.092 0.000 0.996 49 L HN 0.278 nan 8.230 nan 0.000 0.467 50 A N -1.230 121.581 122.820 -0.015 0.000 2.483 50 A HA 0.440 4.760 4.320 -0.000 0.000 0.306 50 A C -1.394 176.186 177.584 -0.006 0.000 1.137 50 A CA -0.681 51.348 52.037 -0.013 0.000 0.626 50 A CB 0.644 19.631 19.000 -0.022 0.000 1.352 50 A HN -0.021 nan 8.150 nan 0.000 0.508 51 N N 1.060 119.756 118.700 -0.006 0.000 2.437 51 N HA 0.424 5.164 4.740 -0.000 0.000 0.243 51 N C -0.975 174.532 175.510 -0.005 0.000 1.041 51 N CA 0.204 53.252 53.050 -0.004 0.000 0.940 51 N CB 0.626 39.110 38.487 -0.004 0.000 1.133 51 N HN 0.506 nan 8.380 nan 0.000 0.506 52 I N 1.722 122.291 120.570 -0.002 0.000 2.396 52 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 52 I C 0.419 176.534 176.117 -0.003 0.000 0.999 52 I CA -0.396 60.902 61.300 -0.003 0.000 1.310 52 I CB 0.952 38.952 38.000 0.000 0.000 1.404 52 I HN 0.119 nan 8.210 nan 0.000 0.496 53 K N 4.126 124.523 120.400 -0.006 0.000 2.541 53 K HA 0.546 4.866 4.320 -0.000 0.000 0.250 53 K C -0.411 176.184 176.600 -0.009 0.000 0.950 53 K CA -0.345 55.938 56.287 -0.006 0.000 0.805 53 K CB 1.701 34.197 32.500 -0.007 0.000 1.166 53 K HN 0.665 nan 8.250 nan 0.000 0.430 54 G N 2.053 110.849 108.800 -0.007 0.000 2.562 54 G HA2 0.476 4.436 3.960 -0.000 0.000 0.275 54 G HA3 0.476 4.436 3.960 -0.000 0.000 0.275 54 G C -1.119 173.775 174.900 -0.010 0.000 1.196 54 G CA -0.118 44.977 45.100 -0.009 0.000 0.908 54 G HN 0.627 nan 8.290 nan 0.000 0.524 55 E N -0.505 119.687 120.200 -0.013 0.000 3.397 55 E HA 0.032 4.382 4.350 -0.000 0.000 0.380 55 E C -1.306 175.284 176.600 -0.016 0.000 0.989 55 E CA -0.361 56.032 56.400 -0.013 0.000 0.783 55 E CB 0.614 30.306 29.700 -0.013 0.000 1.334 55 E HN 0.494 nan 8.360 nan 0.000 0.457 56 Q N 4.394 124.187 119.800 -0.012 0.000 2.368 56 Q HA 0.326 4.666 4.340 -0.000 0.000 0.256 56 Q C -0.075 175.919 176.000 -0.010 0.000 0.980 56 Q CA -0.296 55.500 55.803 -0.012 0.000 0.887 56 Q CB 1.619 30.351 28.738 -0.009 0.000 1.221 56 Q HN 0.535 nan 8.270 nan 0.000 0.458 57 V N 2.821 122.728 119.914 -0.012 0.000 2.446 57 V HA 0.176 4.295 4.120 -0.000 0.000 0.244 57 V C 0.445 176.537 176.094 -0.003 0.000 1.039 57 V CA 1.615 63.911 62.300 -0.007 0.000 1.045 57 V CB 0.309 32.128 31.823 -0.007 0.000 0.681 57 V HN 0.824 nan 8.190 nan 0.000 0.459 58 A N -1.614 121.203 122.820 -0.004 0.000 2.557 58 A HA 0.776 5.096 4.320 -0.000 0.000 0.292 58 A C -0.809 176.771 177.584 -0.007 0.000 1.139 58 A CA -0.177 51.858 52.037 -0.003 0.000 0.665 58 A CB 1.631 20.633 19.000 0.003 0.000 1.285 58 A HN 0.034 nan 8.150 nan 0.000 0.433 59 S N 0.309 116.004 115.700 -0.010 0.000 2.548 59 S HA 0.508 4.978 4.470 -0.000 0.000 0.168 59 S C -0.680 173.906 174.600 -0.022 0.000 1.068 59 S CA 0.032 58.223 58.200 -0.015 0.000 1.129 59 S CB -0.188 63.005 63.200 -0.011 0.000 1.435 59 S HN 1.274 nan 8.310 nan 0.000 0.410 60 I N -1.744 118.806 120.570 -0.033 0.000 3.352 60 I HA 0.931 5.101 4.170 -0.000 0.000 0.316 60 I C 0.004 176.078 176.117 -0.070 0.000 1.214 60 I CA -1.452 59.822 61.300 -0.043 0.000 0.934 60 I CB 1.155 39.135 38.000 -0.033 0.000 1.310 60 I HN 0.421 nan 8.210 nan 0.000 0.475 61 G N 1.080 109.834 108.800 -0.076 0.000 2.351 61 G HA2 0.337 4.297 3.960 -0.000 0.000 0.287 61 G HA3 0.337 4.297 3.960 -0.000 0.000 0.287 61 G C 0.961 175.797 174.900 -0.106 0.000 1.159 61 G CA 0.167 45.206 45.100 -0.102 0.000 0.929 61 G HN 0.930 nan 8.290 nan 0.000 0.435 62 S N 1.975 117.571 115.700 -0.174 0.000 2.432 62 S HA -0.287 4.182 4.470 -0.000 0.000 0.243 62 S C 1.780 176.355 174.600 -0.042 0.000 1.069 62 S CA 1.813 59.892 58.200 -0.200 0.000 1.047 62 S CB -0.175 62.835 63.200 -0.316 0.000 0.854 62 S HN 0.774 nan 8.310 nan 0.000 0.474 63 E N 1.527 121.702 120.200 -0.042 0.000 2.511 63 E HA -0.032 4.318 4.350 -0.000 0.000 0.196 63 E C 0.241 176.832 176.600 -0.016 0.000 1.066 63 E CA 0.390 56.780 56.400 -0.017 0.000 0.871 63 E CB -0.409 29.273 29.700 -0.030 0.000 0.863 63 E HN 0.577 nan 8.360 nan 0.000 0.520 64 N N 0.599 119.286 118.700 -0.021 0.000 2.351 64 N HA 0.125 4.864 4.740 -0.000 0.000 0.254 64 N C -0.611 174.896 175.510 -0.006 0.000 1.241 64 N CA -0.280 52.760 53.050 -0.016 0.000 0.883 64 N CB 0.497 38.969 38.487 -0.026 0.000 1.202 64 N HN 0.160 nan 8.380 nan 0.000 0.512 65 M N 1.670 121.278 119.600 0.013 0.000 2.216 65 M HA 0.239 4.719 4.480 -0.000 0.000 0.356 65 M C 0.206 176.509 176.300 0.004 0.000 1.205 65 M CA -0.131 55.188 55.300 0.032 0.000 1.122 65 M CB 0.733 33.404 32.600 0.118 0.000 1.571 65 M HN 0.137 nan 8.290 nan 0.000 0.464 66 T N 0.474 115.016 114.554 -0.021 0.000 2.930 66 T HA 0.499 4.849 4.350 -0.000 0.000 0.290 66 T C 0.885 175.526 174.700 -0.099 0.000 1.052 66 T CA -0.259 61.814 62.100 -0.044 0.000 1.017 66 T CB 1.084 69.935 68.868 -0.029 0.000 1.137 66 T HN 0.742 nan 8.240 nan 0.000 0.511 67 S N 0.042 115.676 115.700 -0.111 0.000 2.399 67 S HA -0.213 4.256 4.470 -0.000 0.000 0.231 67 S C 1.542 176.048 174.600 -0.158 0.000 1.022 67 S CA 1.511 59.596 58.200 -0.191 0.000 0.983 67 S CB -0.868 62.269 63.200 -0.105 0.000 0.803 67 S HN 0.837 nan 8.310 nan 0.000 0.480 68 D N 1.924 122.278 120.400 -0.075 0.000 2.156 68 D HA -0.160 4.480 4.640 -0.000 0.000 0.190 68 D C 1.926 178.199 176.300 -0.046 0.000 0.998 68 D CA 2.304 56.280 54.000 -0.039 0.000 0.842 68 D CB -0.533 40.255 40.800 -0.020 0.000 0.974 68 D HN 0.354 nan 8.370 nan 0.000 0.447 69 V N 1.468 121.353 119.914 -0.047 0.000 2.828 69 V HA -0.213 3.907 4.120 -0.000 0.000 0.260 69 V C 2.698 178.759 176.094 -0.054 0.000 1.101 69 V CA 0.790 63.071 62.300 -0.033 0.000 1.123 69 V CB -0.520 31.291 31.823 -0.018 0.000 0.704 69 V HN 0.291 nan 8.190 nan 0.000 0.493 70 L N -0.905 120.229 121.223 -0.149 0.000 1.976 70 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 70 L C 2.501 179.350 176.870 -0.036 0.000 1.071 70 L CA 1.492 56.178 54.840 -0.257 0.000 0.746 70 L CB -0.696 40.850 42.059 -0.855 0.000 0.890 70 L HN 0.288 nan 8.230 nan 0.000 0.432 71 L N -0.179 121.069 121.223 0.041 0.000 2.051 71 L HA -0.259 4.081 4.340 -0.000 0.000 0.214 71 L C 2.609 179.552 176.870 0.120 0.000 1.076 71 L CA 2.128 57.089 54.840 0.202 0.000 0.758 71 L CB -1.497 40.654 42.059 0.153 0.000 0.890 71 L HN 0.274 nan 8.230 nan 0.000 0.433 72 T N -0.827 113.764 114.554 0.062 0.000 2.881 72 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 72 T C 1.823 176.553 174.700 0.051 0.000 1.068 72 T CA 1.200 63.328 62.100 0.046 0.000 1.131 72 T CB -0.249 68.634 68.868 0.024 0.000 0.871 72 T HN 0.159 nan 8.240 nan 0.000 0.479 73 L N 1.637 122.898 121.223 0.064 0.000 2.102 73 L HA 0.029 4.369 4.340 -0.000 0.000 0.202 73 L C 2.616 179.547 176.870 0.101 0.000 1.076 73 L CA 1.660 56.541 54.840 0.070 0.000 0.761 73 L CB -0.670 41.434 42.059 0.074 0.000 0.921 73 L HN 0.269 nan 8.230 nan 0.000 0.444 74 S N -0.070 115.728 115.700 0.163 0.000 2.402 74 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 74 S C 1.878 176.532 174.600 0.090 0.000 1.021 74 S CA 1.161 59.456 58.200 0.158 0.000 0.974 74 S CB -0.591 62.750 63.200 0.234 0.000 0.800 74 S HN 0.594 nan 8.310 nan 0.000 0.484 75 K N 2.008 122.458 120.400 0.084 0.000 2.217 75 K HA 0.110 4.429 4.320 -0.000 0.000 0.202 75 K C 2.133 178.756 176.600 0.038 0.000 1.051 75 K CA 1.086 57.405 56.287 0.052 0.000 0.952 75 K CB -0.352 32.178 32.500 0.050 0.000 0.736 75 K HN 0.424 nan 8.250 nan 0.000 0.453 76 R N 0.993 121.517 120.500 0.040 0.000 2.112 76 R HA 0.012 4.352 4.340 -0.000 0.000 0.216 76 R C 1.977 178.291 176.300 0.023 0.000 1.080 76 R CA 0.996 57.111 56.100 0.026 0.000 0.996 76 R CB -0.089 30.224 30.300 0.021 0.000 0.902 76 R HN 0.189 nan 8.270 nan 0.000 0.449 77 V N -0.252 119.681 119.914 0.032 0.000 2.594 77 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 77 V C 1.678 177.788 176.094 0.026 0.000 1.069 77 V CA 1.660 63.977 62.300 0.029 0.000 1.082 77 V CB -0.710 31.141 31.823 0.047 0.000 0.680 77 V HN 0.281 nan 8.190 nan 0.000 0.469 78 N N 2.140 120.856 118.700 0.026 0.000 2.081 78 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 78 N C 1.397 176.914 175.510 0.011 0.000 1.053 78 N CA 1.867 54.927 53.050 0.017 0.000 0.846 78 N CB -0.439 38.057 38.487 0.015 0.000 1.032 78 N HN 0.913 nan 8.380 nan 0.000 0.431 79 E N 0.986 121.193 120.200 0.011 0.000 3.187 79 E HA 0.033 4.383 4.350 -0.000 0.000 0.297 79 E C 0.667 177.271 176.600 0.007 0.000 1.515 79 E CA 0.299 56.704 56.400 0.008 0.000 1.641 79 E CB -0.063 29.642 29.700 0.008 0.000 1.314 79 E HN 0.220 nan 8.360 nan 0.000 0.462 80 L N -0.420 120.806 121.223 0.006 0.000 3.481 80 L HA 0.234 4.574 4.340 -0.000 0.000 0.338 80 L C 0.894 177.766 176.870 0.003 0.000 1.039 80 L CA 0.341 55.183 54.840 0.004 0.000 1.313 80 L CB 0.308 42.370 42.059 0.005 0.000 2.046 80 L HN 0.374 nan 8.230 nan 0.000 0.609 81 L N -0.333 120.893 121.223 0.005 0.000 2.354 81 L HA 0.240 4.580 4.340 -0.000 0.000 0.212 81 L C 2.353 179.223 176.870 0.001 0.000 1.091 81 L CA 0.881 55.723 54.840 0.004 0.000 0.828 81 L CB -0.285 41.779 42.059 0.008 0.000 0.973 81 L HN 0.272 nan 8.230 nan 0.000 0.461 82 A N 0.291 123.111 122.820 0.000 0.000 2.070 82 A HA -0.105 4.214 4.320 -0.000 0.000 0.220 82 A C 1.303 178.886 177.584 -0.003 0.000 1.159 82 A CA 0.658 52.694 52.037 -0.002 0.000 0.656 82 A CB -0.407 18.591 19.000 -0.002 0.000 0.800 82 A HN 0.292 nan 8.150 nan 0.000 0.453 83 R N 0.096 120.595 120.500 -0.002 0.000 2.679 83 R HA 0.223 4.563 4.340 -0.000 0.000 0.269 83 R C 1.206 177.504 176.300 -0.003 0.000 1.076 83 R CA 0.481 56.579 56.100 -0.002 0.000 1.160 83 R CB 0.308 30.607 30.300 -0.002 0.000 1.054 83 R HN 0.441 nan 8.270 nan 0.000 0.507 84 S N -0.544 115.154 115.700 -0.004 0.000 2.575 84 S HA -0.041 4.429 4.470 -0.000 0.000 0.215 84 S C 0.581 175.178 174.600 -0.004 0.000 0.966 84 S CA 0.143 58.341 58.200 -0.004 0.000 0.911 84 S CB 0.087 63.284 63.200 -0.004 0.000 0.780 84 S HN 0.751 nan 8.310 nan 0.000 0.514 85 D N 1.647 122.045 120.400 -0.003 0.000 2.402 85 D HA 0.129 4.769 4.640 -0.000 0.000 0.216 85 D C 0.495 176.792 176.300 -0.004 0.000 1.128 85 D CA -0.180 53.818 54.000 -0.004 0.000 0.833 85 D CB 0.341 41.139 40.800 -0.003 0.000 0.971 85 D HN 0.436 nan 8.370 nan 0.000 0.503 86 V N -2.748 117.164 119.914 -0.004 0.000 2.769 86 V HA 0.488 4.608 4.120 -0.000 0.000 0.312 86 V C -0.132 175.960 176.094 -0.003 0.000 1.061 86 V CA -0.730 61.568 62.300 -0.004 0.000 0.931 86 V CB 2.703 34.524 31.823 -0.002 0.000 1.010 86 V HN -0.253 nan 8.190 nan 0.000 0.433 87 D N 2.510 122.908 120.400 -0.004 0.000 2.597 87 D HA 0.359 4.998 4.640 -0.000 0.000 0.261 87 D C 0.756 177.057 176.300 0.000 0.000 1.023 87 D CA 1.391 55.389 54.000 -0.003 0.000 0.927 87 D CB 1.630 42.427 40.800 -0.006 0.000 1.168 87 D HN 0.918 nan 8.370 nan 0.000 0.491 88 G N 0.080 108.880 108.800 0.000 0.000 2.645 88 G HA2 0.492 4.452 3.960 -0.000 0.000 0.292 88 G HA3 0.492 4.452 3.960 -0.000 0.000 0.292 88 G C -1.997 172.903 174.900 0.001 0.000 1.415 88 G CA -0.398 44.706 45.100 0.006 0.000 0.785 88 G HN 0.031 nan 8.290 nan 0.000 0.483 89 V N -0.332 119.585 119.914 0.005 0.000 2.808 89 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 89 V C -1.152 174.930 176.094 -0.019 0.000 1.099 89 V CA -0.588 61.707 62.300 -0.009 0.000 0.920 89 V CB 1.928 33.746 31.823 -0.009 0.000 1.014 89 V HN 0.743 nan 8.190 nan 0.000 0.425 90 V N 7.844 127.733 119.914 -0.043 0.000 2.398 90 V HA 0.548 4.668 4.120 -0.000 0.000 0.286 90 V C 0.014 176.023 176.094 -0.143 0.000 1.026 90 V CA -0.390 61.871 62.300 -0.066 0.000 0.868 90 V CB 1.537 33.333 31.823 -0.045 0.000 0.982 90 V HN 0.708 nan 8.190 nan 0.000 0.443 91 I N 4.271 124.676 120.570 -0.275 0.000 2.377 91 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 91 I C 0.343 176.232 176.117 -0.380 0.000 0.987 91 I CA -0.278 60.735 61.300 -0.478 0.000 1.185 91 I CB 2.257 39.597 38.000 -1.100 0.000 1.341 91 I HN 0.714 nan 8.210 nan 0.000 0.455 92 T N 1.616 116.043 114.554 -0.212 0.000 2.781 92 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 92 T C -0.535 174.166 174.700 0.002 0.000 1.001 92 T CA -0.571 61.484 62.100 -0.075 0.000 0.950 92 T CB 0.550 69.395 68.868 -0.037 0.000 0.955 92 T HN 0.525 nan 8.240 nan 0.000 0.471 93 H N 2.047 121.096 119.070 -0.036 0.000 2.693 93 H HA 0.761 5.317 4.556 -0.000 0.000 0.348 93 H C 0.764 176.140 175.328 0.079 0.000 1.222 93 H CA 0.244 56.324 56.048 0.052 0.000 1.270 93 H CB 1.469 31.357 29.762 0.210 0.000 1.798 93 H HN 0.895 nan 8.280 nan 0.000 0.592 94 G N -1.107 107.388 108.800 -0.509 0.000 2.543 94 G HA2 0.286 4.246 3.960 -0.000 0.000 0.290 94 G HA3 0.286 4.246 3.960 -0.000 0.000 0.290 94 G C 0.534 175.440 174.900 0.011 0.000 1.310 94 G CA 0.130 45.093 45.100 -0.229 0.000 1.025 94 G HN 0.759 nan 8.290 nan 0.000 0.502 95 T N -3.147 111.476 114.554 0.116 0.000 3.042 95 T HA 0.059 4.409 4.350 -0.000 0.000 0.245 95 T C 1.470 176.333 174.700 0.272 0.000 1.029 95 T CA 1.030 63.306 62.100 0.294 0.000 1.120 95 T CB -0.069 69.001 68.868 0.336 0.000 0.917 95 T HN 0.328 nan 8.240 nan 0.000 0.467 96 D N 2.832 123.313 120.400 0.135 0.000 2.191 96 D HA -0.136 4.504 4.640 -0.000 0.000 0.190 96 D C 1.764 178.141 176.300 0.130 0.000 1.007 96 D CA 2.299 56.354 54.000 0.092 0.000 0.865 96 D CB -0.379 40.439 40.800 0.029 0.000 0.929 96 D HN 0.704 nan 8.370 nan 0.000 0.447 97 T N -1.821 112.844 114.554 0.184 0.000 3.252 97 T HA 0.158 4.508 4.350 -0.000 0.000 0.286 97 T C 1.262 176.143 174.700 0.302 0.000 1.013 97 T CA -0.417 61.811 62.100 0.213 0.000 0.914 97 T CB 0.016 68.990 68.868 0.178 0.000 1.131 97 T HN -0.031 nan 8.240 nan 0.000 0.529 98 L N 2.689 124.137 121.223 0.376 0.000 2.633 98 L HA 0.069 4.409 4.340 -0.000 0.000 0.235 98 L C 0.532 177.473 176.870 0.117 0.000 1.163 98 L CA 1.526 56.559 54.840 0.322 0.000 0.859 98 L CB -0.591 41.696 42.059 0.380 0.000 0.973 98 L HN 0.499 nan 8.230 nan 0.000 0.451 99 D N -2.017 118.482 120.400 0.165 0.000 2.424 99 D HA 0.001 4.641 4.640 -0.000 0.000 0.220 99 D C 0.875 177.208 176.300 0.055 0.000 1.150 99 D CA -0.047 54.017 54.000 0.108 0.000 0.831 99 D CB 0.432 41.337 40.800 0.174 0.000 0.981 99 D HN 0.455 nan 8.370 nan 0.000 0.500 100 E N 0.351 120.571 120.200 0.032 0.000 2.520 100 E HA 0.042 4.392 4.350 -0.000 0.000 0.201 100 E C 1.638 178.239 176.600 0.001 0.000 0.894 100 E CA -0.006 56.422 56.400 0.046 0.000 1.161 100 E CB 0.221 29.951 29.700 0.050 0.000 1.137 100 E HN -0.048 nan 8.360 nan 0.000 0.510 101 S N 2.115 117.748 115.700 -0.112 0.000 2.359 101 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 101 S C -0.941 173.521 174.600 -0.231 0.000 1.035 101 S CA 1.534 59.630 58.200 -0.174 0.000 1.018 101 S CB -1.108 61.910 63.200 -0.304 0.000 0.876 101 S HN 0.108 nan 8.310 nan 0.000 0.448 102 P HA -0.090 nan 4.420 nan 0.000 0.218 102 P C 1.067 178.288 177.300 -0.131 0.000 1.149 102 P CA 0.851 63.591 63.100 -0.601 0.000 0.817 102 P CB -0.039 31.241 31.700 -0.700 0.000 0.785 103 Y N -1.381 118.819 120.300 -0.167 0.000 2.571 103 Y HA -0.027 4.523 4.550 -0.000 0.000 0.294 103 Y C 1.890 177.765 175.900 -0.042 0.000 1.141 103 Y CA 0.085 58.128 58.100 -0.095 0.000 1.308 103 Y CB -0.870 37.547 38.460 -0.072 0.000 1.002 103 Y HN -0.141 nan 8.280 nan 0.000 0.551 104 F N -0.489 119.371 119.950 -0.151 0.000 2.025 104 F HA -0.154 4.373 4.527 -0.000 0.000 0.291 104 F C 1.918 177.619 175.800 -0.165 0.000 1.150 104 F CA 1.482 59.363 58.000 -0.198 0.000 1.166 104 F CB -0.819 38.113 39.000 -0.114 0.000 0.995 104 F HN -0.066 nan 8.300 nan 0.000 0.474 105 L N 1.043 122.329 121.223 0.105 0.000 2.021 105 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 105 L C 2.093 178.934 176.870 -0.047 0.000 1.074 105 L CA 2.130 56.991 54.840 0.036 0.000 0.760 105 L CB -1.800 40.361 42.059 0.171 0.000 0.889 105 L HN 0.312 nan 8.230 nan 0.000 0.433 106 N N -0.772 117.910 118.700 -0.029 0.000 2.493 106 N HA -0.200 4.540 4.740 -0.000 0.000 0.191 106 N C 1.426 176.913 175.510 -0.038 0.000 1.041 106 N CA 1.060 54.113 53.050 0.005 0.000 0.904 106 N CB -0.041 38.482 38.487 0.061 0.000 0.948 106 N HN 0.399 nan 8.380 nan 0.000 0.446 107 L N -1.840 119.265 121.223 -0.197 0.000 2.638 107 L HA 0.189 4.529 4.340 -0.000 0.000 0.232 107 L C 0.801 177.563 176.870 -0.179 0.000 1.099 107 L CA 0.770 55.476 54.840 -0.222 0.000 0.883 107 L CB 0.309 42.027 42.059 -0.568 0.000 1.136 107 L HN 0.300 nan 8.230 nan 0.000 0.492 108 T N -4.088 110.336 114.554 -0.217 0.000 3.337 108 T HA 0.266 4.616 4.350 -0.000 0.000 0.299 108 T C 0.046 174.697 174.700 -0.082 0.000 0.998 108 T CA -0.114 61.882 62.100 -0.174 0.000 0.948 108 T CB 0.267 68.939 68.868 -0.327 0.000 1.170 108 T HN -0.141 nan 8.240 nan 0.000 0.508 109 V N 2.413 122.303 119.914 -0.041 0.000 2.271 109 V HA 0.346 4.466 4.120 -0.000 0.000 0.259 109 V C -0.127 175.964 176.094 -0.005 0.000 1.030 109 V CA -0.960 61.337 62.300 -0.004 0.000 0.957 109 V CB 0.335 32.176 31.823 0.030 0.000 1.186 109 V HN 0.395 nan 8.190 nan 0.000 0.471 110 K N 2.276 122.665 120.400 -0.018 0.000 2.294 110 K HA 0.451 4.771 4.320 -0.000 0.000 0.288 110 K C 0.180 176.767 176.600 -0.022 0.000 1.072 110 K CA 0.268 56.538 56.287 -0.029 0.000 0.960 110 K CB 0.568 33.047 32.500 -0.036 0.000 1.043 110 K HN 0.491 nan 8.250 nan 0.000 0.455 111 S N 2.624 118.311 115.700 -0.021 0.000 2.365 111 S HA -0.020 4.450 4.470 -0.000 0.000 0.319 111 S C -0.264 174.332 174.600 -0.007 0.000 0.851 111 S CA -0.870 57.322 58.200 -0.014 0.000 0.875 111 S CB 0.160 63.358 63.200 -0.002 0.000 1.190 111 S HN 0.711 nan 8.310 nan 0.000 0.448 112 D N 2.927 123.317 120.400 -0.017 0.000 2.420 112 D HA -0.061 4.578 4.640 -0.000 0.000 0.233 112 D C 0.416 176.720 176.300 0.007 0.000 1.017 112 D CA 0.548 54.544 54.000 -0.007 0.000 0.951 112 D CB -0.154 40.635 40.800 -0.020 0.000 0.877 112 D HN 0.532 nan 8.370 nan 0.000 0.528 113 K N 0.877 121.282 120.400 0.008 0.000 2.326 113 K HA 0.212 4.532 4.320 -0.000 0.000 0.275 113 K C -2.318 174.298 176.600 0.027 0.000 1.018 113 K CA -1.497 54.797 56.287 0.012 0.000 0.962 113 K CB 0.414 32.920 32.500 0.010 0.000 0.953 113 K HN 0.019 nan 8.250 nan 0.000 0.475 114 P HA 0.015 nan 4.420 nan 0.000 0.269 114 P C -1.168 176.164 177.300 0.053 0.000 1.215 114 P CA -0.155 62.971 63.100 0.042 0.000 0.780 114 P CB 0.612 32.334 31.700 0.036 0.000 0.898 115 V N 2.775 122.735 119.914 0.077 0.000 2.674 115 V HA 0.191 4.311 4.120 -0.000 0.000 0.279 115 V C -0.441 175.744 176.094 0.151 0.000 1.051 115 V CA -0.632 61.731 62.300 0.105 0.000 0.912 115 V CB 1.874 33.776 31.823 0.131 0.000 1.044 115 V HN 0.407 nan 8.190 nan 0.000 0.464 116 V N 1.460 121.452 119.914 0.131 0.000 2.417 116 V HA 0.746 4.866 4.120 -0.000 0.000 0.291 116 V C -0.544 175.672 176.094 0.204 0.000 1.024 116 V CA -0.579 61.816 62.300 0.158 0.000 0.861 116 V CB 1.478 33.353 31.823 0.086 0.000 0.985 116 V HN 0.413 nan 8.190 nan 0.000 0.436 117 F N 3.744 123.681 119.950 -0.021 0.000 2.389 117 F HA 0.700 5.227 4.527 0.000 0.000 0.337 117 F C 0.411 176.190 175.800 -0.034 0.000 1.112 117 F CA -0.202 57.782 58.000 -0.026 0.000 1.192 117 F CB 1.767 40.737 39.000 -0.050 0.000 1.185 117 F HN 0.581 nan 8.300 nan 0.000 0.552 118 V N 2.523 122.497 119.914 0.101 0.000 2.841 118 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 118 V C -1.233 174.898 176.094 0.061 0.000 1.090 118 V CA -0.374 61.958 62.300 0.053 0.000 0.930 118 V CB 1.547 33.383 31.823 0.022 0.000 1.014 118 V HN 1.036 nan 8.190 nan 0.000 0.425 119 A N 4.524 127.375 122.820 0.051 0.000 2.599 119 A HA 1.050 5.370 4.320 -0.000 0.000 0.290 119 A C -0.870 176.763 177.584 0.082 0.000 1.101 119 A CA -0.173 51.909 52.037 0.076 0.000 0.674 119 A CB 1.670 20.733 19.000 0.105 0.000 1.277 119 A HN 2.194 nan 8.150 nan 0.000 0.419 120 A N 0.157 123.038 122.820 0.103 0.000 2.423 120 A HA 0.731 5.051 4.320 -0.000 0.000 0.304 120 A C -0.002 177.663 177.584 0.136 0.000 1.104 120 A CA -0.502 51.596 52.037 0.102 0.000 0.757 120 A CB 1.136 20.176 19.000 0.067 0.000 1.313 120 A HN 0.773 nan 8.150 nan 0.000 0.423 121 M N 0.324 119.993 119.600 0.114 0.000 2.333 121 M HA 0.215 4.695 4.480 -0.000 0.000 0.257 121 M C 0.238 176.566 176.300 0.048 0.000 1.078 121 M CA 0.720 56.089 55.300 0.115 0.000 1.005 121 M CB -0.440 32.226 32.600 0.111 0.000 1.444 121 M HN 0.711 nan 8.290 nan 0.000 0.496 122 R N -0.228 120.265 120.500 -0.013 0.000 2.836 122 R HA 0.501 4.841 4.340 -0.000 0.000 0.269 122 R C -2.722 173.432 176.300 -0.243 0.000 1.010 122 R CA -1.702 54.312 56.100 -0.143 0.000 0.930 122 R CB 1.350 31.590 30.300 -0.100 0.000 1.218 122 R HN -0.158 nan 8.270 nan 0.000 0.473 123 P HA 0.057 nan 4.420 nan 0.000 0.271 123 P C -0.146 177.054 177.300 -0.165 0.000 1.216 123 P CA 0.137 62.986 63.100 -0.418 0.000 0.776 123 P CB 0.828 32.225 31.700 -0.505 0.000 0.881 124 A N 2.503 125.278 122.820 -0.076 0.000 2.225 124 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 124 A C 1.438 178.997 177.584 -0.042 0.000 1.164 124 A CA 1.817 53.831 52.037 -0.038 0.000 0.710 124 A CB -1.188 17.808 19.000 -0.006 0.000 0.780 124 A HN 0.600 nan 8.150 nan 0.000 0.473 125 T N -3.795 110.722 114.554 -0.061 0.000 3.174 125 T HA 0.647 4.997 4.350 -0.000 0.000 0.269 125 T C 0.547 175.211 174.700 -0.060 0.000 1.017 125 T CA 0.344 62.415 62.100 -0.048 0.000 0.899 125 T CB -0.141 68.707 68.868 -0.034 0.000 1.077 125 T HN 0.479 nan 8.240 nan 0.000 0.552 126 A N 0.957 123.729 122.820 -0.080 0.000 2.240 126 A HA 0.761 5.081 4.320 -0.000 0.000 0.292 126 A C 1.409 178.962 177.584 -0.052 0.000 1.121 126 A CA -0.819 51.172 52.037 -0.077 0.000 0.851 126 A CB 0.182 19.118 19.000 -0.106 0.000 1.167 126 A HN 0.307 nan 8.150 nan 0.000 0.503 127 I N -0.251 120.293 120.570 -0.044 0.000 2.036 127 I HA -0.172 3.998 4.170 -0.000 0.000 0.231 127 I C 1.009 177.108 176.117 -0.030 0.000 1.044 127 I CA 1.559 62.840 61.300 -0.032 0.000 1.315 127 I CB -0.326 37.657 38.000 -0.027 0.000 1.051 127 I HN 0.439 nan 8.210 nan 0.000 0.391 128 S N 1.706 117.389 115.700 -0.029 0.000 3.334 128 S HA 0.487 4.957 4.470 -0.000 0.000 0.188 128 S C 0.063 174.648 174.600 -0.025 0.000 1.404 128 S CA -0.574 57.612 58.200 -0.024 0.000 1.040 128 S CB 0.164 63.352 63.200 -0.019 0.000 1.352 128 S HN 0.357 nan 8.310 nan 0.000 0.501 129 A N 2.246 125.048 122.820 -0.030 0.000 2.524 129 A HA 0.191 4.511 4.320 -0.000 0.000 0.250 129 A C 1.297 178.873 177.584 -0.013 0.000 1.078 129 A CA -0.419 51.600 52.037 -0.029 0.000 0.761 129 A CB 0.199 19.178 19.000 -0.035 0.000 1.012 129 A HN 0.648 nan 8.150 nan 0.000 0.500 130 D N 3.296 123.694 120.400 -0.003 0.000 2.234 130 D HA -0.064 4.576 4.640 -0.000 0.000 0.205 130 D C 1.629 177.941 176.300 0.020 0.000 0.962 130 D CA 1.089 55.096 54.000 0.012 0.000 0.855 130 D CB -0.961 39.853 40.800 0.025 0.000 0.951 130 D HN 0.576 nan 8.370 nan 0.000 0.500 131 G N 2.331 111.142 108.800 0.018 0.000 2.703 131 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.222 131 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.222 131 G C -0.637 174.281 174.900 0.030 0.000 1.183 131 G CA 1.432 46.547 45.100 0.026 0.000 0.775 131 G HN 0.352 nan 8.290 nan 0.000 0.615 132 P HA -0.166 nan 4.420 nan 0.000 0.210 132 P C 2.088 179.421 177.300 0.054 0.000 1.185 132 P CA 1.671 64.787 63.100 0.027 0.000 0.924 132 P CB -0.179 31.522 31.700 0.002 0.000 0.786 133 M N -0.230 119.393 119.600 0.039 0.000 2.110 133 M HA -0.226 4.254 4.480 -0.000 0.000 0.257 133 M C 1.597 177.967 176.300 0.117 0.000 1.071 133 M CA 1.916 57.260 55.300 0.073 0.000 1.096 133 M CB -1.414 31.209 32.600 0.037 0.000 1.300 133 M HN -0.171 nan 8.290 nan 0.000 0.411 134 N N 0.270 119.013 118.700 0.072 0.000 2.096 134 N HA -0.225 4.515 4.740 -0.000 0.000 0.195 134 N C 1.663 177.211 175.510 0.064 0.000 1.017 134 N CA 1.918 55.004 53.050 0.059 0.000 0.870 134 N CB -0.922 37.592 38.487 0.045 0.000 1.024 134 N HN 0.371 nan 8.380 nan 0.000 0.434 135 L N 0.082 121.349 121.223 0.073 0.000 2.056 135 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 135 L C 2.200 179.121 176.870 0.085 0.000 1.078 135 L CA 1.351 56.230 54.840 0.064 0.000 0.749 135 L CB -0.935 41.160 42.059 0.060 0.000 0.901 135 L HN 0.137 nan 8.230 nan 0.000 0.433 136 Y N 0.106 120.406 120.300 -0.001 0.000 2.128 136 Y HA -0.138 4.411 4.550 -0.000 0.000 0.284 136 Y C 2.298 178.197 175.900 -0.001 0.000 1.154 136 Y CA 1.948 60.047 58.100 -0.001 0.000 1.149 136 Y CB -0.858 37.600 38.460 -0.002 0.000 0.976 136 Y HN 0.190 nan 8.280 nan 0.000 0.505 137 G N -0.419 108.419 108.800 0.063 0.000 2.422 137 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 137 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 137 G C 1.776 176.632 174.900 -0.074 0.000 1.146 137 G CA 0.964 46.044 45.100 -0.034 0.000 0.769 137 G HN 0.622 nan 8.290 nan 0.000 0.547 138 A N 0.143 122.942 122.820 -0.036 0.000 1.872 138 A HA 0.134 4.454 4.320 -0.000 0.000 0.214 138 A C 2.575 180.128 177.584 -0.051 0.000 1.187 138 A CA 1.687 53.708 52.037 -0.027 0.000 0.614 138 A CB -0.570 18.429 19.000 -0.003 0.000 0.826 138 A HN 0.242 nan 8.150 nan 0.000 0.442 139 V N 0.387 120.254 119.914 -0.078 0.000 2.407 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 139 V C 2.501 178.516 176.094 -0.132 0.000 1.055 139 V CA 2.318 64.564 62.300 -0.089 0.000 1.049 139 V CB -0.673 31.099 31.823 -0.086 0.000 0.662 139 V HN 0.674 nan 8.190 nan 0.000 0.455 140 K N 0.029 120.295 120.400 -0.223 0.000 2.025 140 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 140 K C 2.107 178.638 176.600 -0.116 0.000 1.049 140 K CA 1.609 57.750 56.287 -0.243 0.000 0.933 140 K CB -0.169 32.094 32.500 -0.395 0.000 0.714 140 K HN 0.298 nan 8.250 nan 0.000 0.438 141 V N 1.406 121.274 119.914 -0.076 0.000 2.223 141 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 141 V C 2.456 178.561 176.094 0.018 0.000 1.045 141 V CA 2.052 64.348 62.300 -0.007 0.000 1.000 141 V CB -0.849 30.980 31.823 0.011 0.000 0.635 141 V HN 0.536 nan 8.190 nan 0.000 0.445 142 A N 0.160 122.983 122.820 0.006 0.000 1.927 142 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 142 A C 2.194 179.778 177.584 0.001 0.000 1.185 142 A CA 2.361 54.406 52.037 0.013 0.000 0.639 142 A CB -0.895 18.107 19.000 0.003 0.000 0.820 142 A HN 0.711 nan 8.150 nan 0.000 0.451 143 A N -0.959 121.849 122.820 -0.021 0.000 2.255 143 A HA 0.099 4.419 4.320 -0.000 0.000 0.206 143 A C 0.853 178.427 177.584 -0.017 0.000 1.193 143 A CA 0.468 52.489 52.037 -0.025 0.000 0.794 143 A CB -0.427 18.546 19.000 -0.046 0.000 0.794 143 A HN 0.597 nan 8.150 nan 0.000 0.481 144 D N -0.484 119.916 120.400 -0.001 0.000 2.348 144 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 144 D C 0.523 176.825 176.300 0.003 0.000 1.110 144 D CA -0.242 53.763 54.000 0.008 0.000 0.967 144 D CB 0.859 41.686 40.800 0.044 0.000 1.139 144 D HN 0.209 nan 8.370 nan 0.000 0.466 145 K N 0.899 121.297 120.400 -0.004 0.000 2.314 145 K HA 0.064 4.384 4.320 -0.000 0.000 0.198 145 K C 1.164 177.746 176.600 -0.030 0.000 1.045 145 K CA 0.316 56.594 56.287 -0.015 0.000 0.988 145 K CB 0.397 32.887 32.500 -0.016 0.000 0.783 145 K HN 0.262 nan 8.250 nan 0.000 0.484 146 N N 0.576 119.255 118.700 -0.035 0.000 2.405 146 N HA 0.017 4.757 4.740 -0.000 0.000 0.175 146 N C 1.282 176.681 175.510 -0.186 0.000 1.051 146 N CA 0.420 53.407 53.050 -0.104 0.000 0.899 146 N CB 0.361 38.787 38.487 -0.101 0.000 1.000 146 N HN -0.027 nan 8.380 nan 0.000 0.451 147 S N 1.042 116.699 115.700 -0.072 0.000 2.419 147 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 147 S C 0.790 175.354 174.600 -0.060 0.000 1.019 147 S CA 0.630 58.810 58.200 -0.032 0.000 0.982 147 S CB -0.066 63.182 63.200 0.080 0.000 0.789 147 S HN 0.328 nan 8.310 nan 0.000 0.490 148 R N 0.788 121.257 120.500 -0.052 0.000 2.504 148 R HA 0.230 4.570 4.340 -0.000 0.000 0.291 148 R C 1.288 177.567 176.300 -0.035 0.000 0.974 148 R CA 0.776 56.856 56.100 -0.032 0.000 1.077 148 R CB -0.230 30.051 30.300 -0.030 0.000 0.926 148 R HN 0.393 nan 8.270 nan 0.000 0.407 149 G N 2.838 111.643 108.800 0.009 0.000 2.132 149 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.234 149 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.234 149 G C 0.337 175.304 174.900 0.111 0.000 0.989 149 G CA -0.069 45.059 45.100 0.046 0.000 0.676 149 G HN 0.658 nan 8.290 nan 0.000 0.522 150 R N 0.050 120.595 120.500 0.076 0.000 2.662 150 R HA 0.488 4.828 4.340 -0.000 0.000 0.396 150 R C 1.222 177.483 176.300 -0.065 0.000 1.096 150 R CA 0.100 56.206 56.100 0.010 0.000 1.081 150 R CB 0.577 30.862 30.300 -0.025 0.000 1.382 150 R HN 1.480 nan 8.270 nan 0.000 0.580 151 G N 1.019 109.879 108.800 0.100 0.000 2.877 151 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.279 151 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.279 151 G C -0.004 174.928 174.900 0.053 0.000 1.431 151 G CA -0.599 44.565 45.100 0.108 0.000 0.883 151 G HN 0.046 nan 8.290 nan 0.000 0.547 152 V N 0.450 120.395 119.914 0.051 0.000 3.178 152 V HA 0.428 4.548 4.120 -0.000 0.000 0.306 152 V C 1.227 177.328 176.094 0.013 0.000 1.107 152 V CA 0.647 62.974 62.300 0.046 0.000 1.195 152 V CB 0.754 32.586 31.823 0.015 0.000 0.993 152 V HN 0.710 nan 8.190 nan 0.000 0.493 153 L N 2.847 124.099 121.223 0.048 0.000 2.350 153 L HA 0.713 5.053 4.340 -0.000 0.000 0.260 153 L C -1.064 175.830 176.870 0.040 0.000 1.015 153 L CA -0.898 53.967 54.840 0.040 0.000 0.821 153 L CB 2.285 44.392 42.059 0.079 0.000 1.370 153 L HN 0.304 nan 8.230 nan 0.000 0.416 154 V N 1.892 121.812 119.914 0.011 0.000 2.487 154 V HA 0.518 4.638 4.120 -0.000 0.000 0.298 154 V C -0.379 175.708 176.094 -0.012 0.000 1.028 154 V CA -0.636 61.653 62.300 -0.019 0.000 0.860 154 V CB 2.148 33.909 31.823 -0.103 0.000 0.991 154 V HN 0.421 nan 8.190 nan 0.000 0.427 155 V N 6.042 125.950 119.914 -0.011 0.000 2.495 155 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 155 V C -0.685 175.389 176.094 -0.033 0.000 1.031 155 V CA -0.561 61.727 62.300 -0.019 0.000 0.871 155 V CB 1.721 33.544 31.823 -0.001 0.000 0.988 155 V HN 0.630 nan 8.190 nan 0.000 0.432 156 L N 4.505 125.707 121.223 -0.035 0.000 2.781 156 L HA 0.448 4.788 4.340 -0.000 0.000 0.256 156 L C -0.189 176.673 176.870 -0.012 0.000 0.930 156 L CA -0.206 54.629 54.840 -0.008 0.000 0.967 156 L CB 1.453 43.508 42.059 -0.006 0.000 1.551 156 L HN 0.810 nan 8.230 nan 0.000 0.445 157 N N 3.124 121.829 118.700 0.008 0.000 2.727 157 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 157 N C -0.038 175.440 175.510 -0.053 0.000 1.048 157 N CA 1.451 54.497 53.050 -0.005 0.000 0.714 157 N CB -0.845 37.652 38.487 0.017 0.000 0.959 157 N HN 0.759 nan 8.380 nan 0.000 0.544 158 D N -2.717 117.655 120.400 -0.046 0.000 3.076 158 D HA -0.215 4.425 4.640 -0.000 0.000 0.218 158 D C -0.488 175.729 176.300 -0.139 0.000 1.156 158 D CA 1.090 55.052 54.000 -0.063 0.000 0.921 158 D CB -0.546 40.226 40.800 -0.047 0.000 1.113 158 D HN 0.564 nan 8.370 nan 0.000 0.418 159 R N -0.004 120.382 120.500 -0.189 0.000 2.778 159 R HA 0.724 5.064 4.340 -0.000 0.000 0.277 159 R C 0.385 176.576 176.300 -0.181 0.000 0.977 159 R CA -0.710 55.193 56.100 -0.329 0.000 0.950 159 R CB 1.363 31.255 30.300 -0.681 0.000 1.165 159 R HN 0.066 nan 8.270 nan 0.000 0.474 160 I N 0.822 121.309 120.570 -0.138 0.000 2.410 160 I HA 0.470 4.640 4.170 -0.000 0.000 0.286 160 I C 0.378 176.566 176.117 0.118 0.000 1.009 160 I CA -0.687 60.600 61.300 -0.022 0.000 1.111 160 I CB 2.154 40.104 38.000 -0.084 0.000 1.262 160 I HN 0.581 nan 8.210 nan 0.000 0.443 161 G N 2.872 111.757 108.800 0.141 0.000 2.533 161 G HA2 0.458 4.418 3.960 -0.000 0.000 0.304 161 G HA3 0.458 4.418 3.960 -0.000 0.000 0.304 161 G C -0.942 174.016 174.900 0.097 0.000 1.263 161 G CA -0.548 44.673 45.100 0.202 0.000 0.964 161 G HN 0.480 nan 8.290 nan 0.000 0.479 162 S N -0.131 115.616 115.700 0.077 0.000 2.531 162 S HA 0.390 4.860 4.470 -0.000 0.000 0.279 162 S C 1.531 176.049 174.600 -0.136 0.000 1.305 162 S CA 0.268 58.419 58.200 -0.082 0.000 1.058 162 S CB 0.928 63.979 63.200 -0.248 0.000 0.899 162 S HN 1.346 nan 8.310 nan 0.000 0.493 163 A N 5.270 127.998 122.820 -0.153 0.000 2.264 163 A HA 0.071 4.390 4.320 -0.000 0.000 0.207 163 A C 2.011 179.460 177.584 -0.225 0.000 1.196 163 A CA 0.385 52.330 52.037 -0.153 0.000 0.778 163 A CB -0.376 18.544 19.000 -0.134 0.000 0.779 163 A HN 0.759 nan 8.150 nan 0.000 0.483 164 R N -1.706 118.552 120.500 -0.402 0.000 2.307 164 R HA 0.189 4.529 4.340 -0.000 0.000 0.200 164 R C 0.195 176.196 176.300 -0.497 0.000 0.893 164 R CA 0.700 56.422 56.100 -0.629 0.000 1.042 164 R CB -0.004 29.827 30.300 -0.780 0.000 1.059 164 R HN 0.495 nan 8.270 nan 0.000 0.530 165 F N -0.366 119.513 119.950 -0.118 0.000 2.619 165 F HA 0.324 4.850 4.527 -0.000 0.000 0.281 165 F C 1.058 176.832 175.800 -0.043 0.000 1.065 165 F CA -1.030 56.920 58.000 -0.084 0.000 1.304 165 F CB -0.220 38.742 39.000 -0.063 0.000 1.059 165 F HN -0.287 nan 8.300 nan 0.000 0.648 166 I N 1.509 122.174 120.570 0.159 0.000 2.815 166 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 166 I C 0.309 176.538 176.117 0.187 0.000 1.209 166 I CA 0.879 62.283 61.300 0.173 0.000 1.431 166 I CB -0.100 37.993 38.000 0.155 0.000 1.351 166 I HN 0.084 nan 8.210 nan 0.000 0.585 167 S N 4.876 120.737 115.700 0.268 0.000 2.588 167 S HA 0.272 4.741 4.470 -0.000 0.000 0.269 167 S C -0.504 174.176 174.600 0.134 0.000 1.157 167 S CA -0.948 57.394 58.200 0.237 0.000 0.824 167 S CB 1.989 65.249 63.200 0.099 0.000 1.126 167 S HN 0.481 nan 8.310 nan 0.000 0.464 168 K N 1.566 121.892 120.400 -0.124 0.000 2.220 168 K HA 0.242 4.562 4.320 -0.000 0.000 0.283 168 K C 0.504 176.943 176.600 -0.267 0.000 1.098 168 K CA 0.091 56.019 56.287 -0.599 0.000 0.928 168 K CB -0.046 32.129 32.500 -0.543 0.000 1.214 168 K HN 0.563 nan 8.250 nan 0.000 0.442 169 T N 2.042 116.472 114.554 -0.208 0.000 2.951 169 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 169 T C 0.601 175.242 174.700 -0.098 0.000 1.073 169 T CA 0.732 62.770 62.100 -0.103 0.000 1.134 169 T CB -0.054 68.782 68.868 -0.053 0.000 0.884 169 T HN 0.518 nan 8.240 nan 0.000 0.479 170 N N -0.531 118.088 118.700 -0.135 0.000 2.381 170 N HA 0.496 5.236 4.740 -0.000 0.000 0.294 170 N C 0.538 175.982 175.510 -0.110 0.000 1.216 170 N CA -0.096 52.897 53.050 -0.096 0.000 0.803 170 N CB 1.911 40.355 38.487 -0.071 0.000 1.372 170 N HN 0.024 nan 8.380 nan 0.000 0.500 171 A N 0.288 123.066 122.820 -0.070 0.000 2.072 171 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 171 A C 1.049 178.609 177.584 -0.040 0.000 1.156 171 A CA 1.562 53.565 52.037 -0.057 0.000 0.701 171 A CB -0.167 18.809 19.000 -0.040 0.000 0.816 171 A HN 0.713 nan 8.150 nan 0.000 0.458 172 S N -2.037 113.643 115.700 -0.033 0.000 2.760 172 S HA 0.088 4.558 4.470 -0.000 0.000 0.263 172 S C 0.559 175.156 174.600 -0.005 0.000 1.007 172 S CA 0.351 58.546 58.200 -0.009 0.000 1.358 172 S CB -1.008 62.194 63.200 0.004 0.000 1.228 172 S HN 0.549 nan 8.310 nan 0.000 0.684 173 T N 0.716 115.260 114.554 -0.016 0.000 2.726 173 T HA 0.538 4.888 4.350 -0.000 0.000 0.294 173 T C 0.827 175.535 174.700 0.013 0.000 1.013 173 T CA -0.513 61.585 62.100 -0.003 0.000 0.996 173 T CB 0.520 69.385 68.868 -0.005 0.000 1.016 173 T HN 0.018 nan 8.240 nan 0.000 0.529 174 L N 0.792 122.030 121.223 0.025 0.000 2.509 174 L HA 0.225 4.565 4.340 -0.000 0.000 0.222 174 L C 1.405 178.317 176.870 0.071 0.000 1.123 174 L CA 1.330 56.198 54.840 0.047 0.000 0.856 174 L CB -0.637 41.441 42.059 0.032 0.000 0.985 174 L HN 0.958 nan 8.230 nan 0.000 0.456 175 D N -4.661 115.774 120.400 0.060 0.000 2.469 175 D HA -0.054 4.586 4.640 -0.000 0.000 0.215 175 D C 1.770 178.125 176.300 0.092 0.000 1.154 175 D CA 0.653 54.706 54.000 0.088 0.000 0.832 175 D CB -0.196 40.646 40.800 0.069 0.000 1.008 175 D HN -0.006 nan 8.370 nan 0.000 0.506 176 T N -0.490 114.073 114.554 0.014 0.000 2.774 176 T HA -0.246 4.104 4.350 -0.000 0.000 0.264 176 T C 0.237 174.854 174.700 -0.137 0.000 1.037 176 T CA 0.987 63.022 62.100 -0.107 0.000 1.152 176 T CB -0.796 67.918 68.868 -0.256 0.000 0.842 176 T HN 0.257 nan 8.240 nan 0.000 0.483 177 F N 3.500 123.504 119.950 0.090 0.000 2.468 177 F HA 0.366 4.893 4.527 -0.000 0.000 0.356 177 F C 0.773 176.684 175.800 0.184 0.000 1.167 177 F CA -0.359 57.710 58.000 0.115 0.000 1.135 177 F CB 0.332 39.399 39.000 0.111 0.000 1.197 177 F HN 0.262 nan 8.300 nan 0.000 0.569 178 K N 1.764 122.329 120.400 0.275 0.000 2.466 178 K HA 0.962 5.282 4.320 -0.000 0.000 0.277 178 K C -1.698 174.930 176.600 0.046 0.000 1.039 178 K CA -1.481 54.916 56.287 0.183 0.000 0.904 178 K CB 2.039 34.612 32.500 0.123 0.000 1.506 178 K HN 0.258 nan 8.250 nan 0.000 0.441 179 A N 1.350 124.103 122.820 -0.113 0.000 2.839 179 A HA 0.320 4.640 4.320 -0.000 0.000 0.303 179 A C -2.140 175.332 177.584 -0.186 0.000 1.181 179 A CA -1.177 50.797 52.037 -0.105 0.000 0.808 179 A CB 0.567 19.539 19.000 -0.047 0.000 1.391 179 A HN 0.594 nan 8.150 nan 0.000 0.433 180 P HA -0.260 nan 4.420 nan 0.000 0.209 180 P C 0.952 178.162 177.300 -0.149 0.000 1.167 180 P CA 1.640 64.662 63.100 -0.130 0.000 0.941 180 P CB 0.240 31.889 31.700 -0.085 0.000 0.787 181 E N -0.151 119.961 120.200 -0.147 0.000 2.160 181 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 181 E C 1.958 178.423 176.600 -0.225 0.000 0.991 181 E CA 1.342 57.644 56.400 -0.163 0.000 0.810 181 E CB -0.362 29.243 29.700 -0.158 0.000 0.742 181 E HN 0.442 nan 8.360 nan 0.000 0.466 182 E N -0.567 119.451 120.200 -0.304 0.000 2.038 182 E HA 0.269 4.619 4.350 -0.000 0.000 0.190 182 E C 1.027 177.479 176.600 -0.248 0.000 0.967 182 E CA 0.888 57.048 56.400 -0.400 0.000 0.816 182 E CB -0.089 29.166 29.700 -0.742 0.000 0.784 182 E HN 0.251 nan 8.360 nan 0.000 0.456 183 G N -1.098 107.545 108.800 -0.261 0.000 2.483 183 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.521 183 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.521 183 G C -1.302 173.429 174.900 -0.282 0.000 1.278 183 G CA -0.665 44.247 45.100 -0.313 0.000 0.965 183 G HN 0.053 nan 8.290 nan 0.000 0.504 184 Y N -0.697 119.636 120.300 0.054 0.000 2.376 184 Y HA 0.614 5.164 4.550 -0.000 0.000 0.325 184 Y C 1.437 177.382 175.900 0.076 0.000 1.199 184 Y CA -0.933 57.206 58.100 0.065 0.000 1.206 184 Y CB 1.266 39.748 38.460 0.037 0.000 1.229 184 Y HN 0.374 nan 8.280 nan 0.000 0.480 185 L N 1.272 122.653 121.223 0.264 0.000 2.341 185 L HA 0.315 4.655 4.340 -0.000 0.000 0.214 185 L C 0.939 177.911 176.870 0.170 0.000 1.115 185 L CA 0.719 55.689 54.840 0.217 0.000 0.820 185 L CB -0.808 41.388 42.059 0.228 0.000 0.944 185 L HN 0.840 nan 8.230 nan 0.000 0.452 186 G N -2.193 106.643 108.800 0.059 0.000 2.451 186 G HA2 0.479 4.439 3.960 -0.000 0.000 0.292 186 G HA3 0.479 4.439 3.960 -0.000 0.000 0.292 186 G C -2.126 172.701 174.900 -0.123 0.000 1.427 186 G CA 0.051 45.078 45.100 -0.122 0.000 0.792 186 G HN -0.174 nan 8.290 nan 0.000 0.498 187 V N -0.193 119.650 119.914 -0.119 0.000 3.012 187 V HA 0.672 4.792 4.120 -0.000 0.000 0.307 187 V C -1.108 174.978 176.094 -0.012 0.000 1.166 187 V CA -0.981 61.262 62.300 -0.095 0.000 0.974 187 V CB 1.916 33.683 31.823 -0.093 0.000 1.040 187 V HN 0.771 nan 8.190 nan 0.000 0.428 188 I N 7.041 127.597 120.570 -0.024 0.000 2.281 188 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 188 I C -0.703 175.459 176.117 0.075 0.000 1.085 188 I CA -0.233 61.088 61.300 0.036 0.000 1.257 188 I CB 0.742 38.746 38.000 0.007 0.000 1.430 188 I HN 0.340 nan 8.210 nan 0.000 0.489 189 I N 5.372 126.044 120.570 0.170 0.000 2.411 189 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 189 I C 0.905 177.122 176.117 0.167 0.000 1.012 189 I CA -0.400 60.980 61.300 0.133 0.000 1.119 189 I CB 0.933 38.964 38.000 0.053 0.000 1.261 189 I HN 0.812 nan 8.210 nan 0.000 0.448 190 G N 5.282 114.143 108.800 0.102 0.000 2.289 190 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.280 190 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.280 190 G C 0.505 175.462 174.900 0.095 0.000 1.089 190 G CA 0.452 45.606 45.100 0.090 0.000 0.939 190 G HN 0.808 nan 8.290 nan 0.000 0.499 191 D N -1.618 118.848 120.400 0.110 0.000 3.059 191 D HA -0.176 4.464 4.640 -0.000 0.000 0.220 191 D C 0.416 176.753 176.300 0.062 0.000 1.169 191 D CA 2.307 56.382 54.000 0.125 0.000 0.902 191 D CB -0.652 40.223 40.800 0.124 0.000 1.116 191 D HN 1.019 nan 8.370 nan 0.000 0.417 192 K N 0.473 120.903 120.400 0.051 0.000 2.471 192 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 192 K C -0.088 176.452 176.600 -0.101 0.000 0.938 192 K CA -0.873 55.383 56.287 -0.052 0.000 0.796 192 K CB 0.969 33.423 32.500 -0.077 0.000 1.161 192 K HN -0.085 nan 8.250 nan 0.000 0.425 193 I N 3.948 124.410 120.570 -0.180 0.000 2.638 193 I HA 0.156 4.326 4.170 -0.000 0.000 0.286 193 I C -0.473 175.448 176.117 -0.328 0.000 1.088 193 I CA -0.087 61.115 61.300 -0.163 0.000 1.397 193 I CB 0.300 38.239 38.000 -0.102 0.000 1.414 193 I HN 0.595 nan 8.210 nan 0.000 0.566 194 Y N 4.642 124.852 120.300 -0.149 0.000 2.361 194 Y HA 0.402 4.952 4.550 -0.000 0.000 0.328 194 Y C -0.715 175.066 175.900 -0.197 0.000 1.044 194 Y CA -0.636 57.411 58.100 -0.088 0.000 1.085 194 Y CB 1.469 39.902 38.460 -0.045 0.000 1.194 194 Y HN 0.304 nan 8.280 nan 0.000 0.438 195 Y N 2.760 123.154 120.300 0.158 0.000 2.387 195 Y HA 0.319 4.869 4.550 -0.000 0.000 0.336 195 Y C 0.922 176.888 175.900 0.111 0.000 1.067 195 Y CA -0.505 57.661 58.100 0.111 0.000 1.114 195 Y CB 1.887 40.387 38.460 0.067 0.000 1.208 195 Y HN 0.641 nan 8.280 nan 0.000 0.458 196 Q N -0.231 119.720 119.800 0.251 0.000 2.215 196 Q HA 0.254 4.594 4.340 -0.000 0.000 0.257 196 Q C -0.394 175.692 176.000 0.144 0.000 0.792 196 Q CA 0.102 56.007 55.803 0.169 0.000 0.958 196 Q CB 1.323 30.135 28.738 0.124 0.000 1.158 196 Q HN 0.631 nan 8.270 nan 0.000 0.490 197 T N -0.570 114.084 114.554 0.167 0.000 2.883 197 T HA 0.698 5.048 4.350 -0.000 0.000 0.301 197 T C -1.021 173.759 174.700 0.133 0.000 1.158 197 T CA -0.989 61.189 62.100 0.130 0.000 1.007 197 T CB 2.565 71.501 68.868 0.113 0.000 1.186 197 T HN 0.128 nan 8.240 nan 0.000 0.499 198 R N 0.766 121.323 120.500 0.096 0.000 2.637 198 R HA 0.534 4.874 4.340 -0.000 0.000 0.291 198 R C -0.508 175.835 176.300 0.071 0.000 0.963 198 R CA -1.062 55.079 56.100 0.068 0.000 0.901 198 R CB 2.034 32.359 30.300 0.041 0.000 1.160 198 R HN 0.610 nan 8.270 nan 0.000 0.457 199 L N 2.293 123.529 121.223 0.021 0.000 2.513 199 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 199 L C -0.225 176.657 176.870 0.021 0.000 1.187 199 L CA 0.623 55.462 54.840 -0.002 0.000 0.895 199 L CB 0.452 42.382 42.059 -0.216 0.000 1.147 199 L HN 0.714 nan 8.230 nan 0.000 0.483 200 D N 4.920 125.375 120.400 0.091 0.000 3.139 200 D HA 0.276 4.916 4.640 -0.000 0.000 0.268 200 D C -0.743 175.603 176.300 0.077 0.000 1.322 200 D CA -0.066 53.982 54.000 0.080 0.000 0.940 200 D CB 0.234 41.088 40.800 0.089 0.000 1.050 200 D HN 0.399 nan 8.370 nan 0.000 0.503 201 K N -0.424 120.002 120.400 0.044 0.000 2.555 201 K HA 0.345 4.665 4.320 -0.000 0.000 0.279 201 K C -0.937 175.681 176.600 0.031 0.000 0.986 201 K CA -1.097 55.208 56.287 0.030 0.000 0.880 201 K CB 1.994 34.520 32.500 0.044 0.000 1.474 201 K HN -0.194 nan 8.250 nan 0.000 0.433 202 V N 3.470 123.313 119.914 -0.119 0.000 2.673 202 V HA 0.085 4.205 4.120 -0.000 0.000 0.303 202 V C 0.370 176.430 176.094 -0.057 0.000 1.046 202 V CA 0.663 62.801 62.300 -0.271 0.000 1.126 202 V CB -0.250 31.008 31.823 -0.941 0.000 0.934 202 V HN 0.869 nan 8.190 nan 0.000 0.487 203 H N 1.533 120.517 119.070 -0.145 0.000 3.001 203 H HA 0.296 4.852 4.556 -0.000 0.000 0.266 203 H C 0.826 176.150 175.328 -0.008 0.000 1.532 203 H CA -0.013 56.020 56.048 -0.024 0.000 1.187 203 H CB 0.324 30.076 29.762 -0.016 0.000 1.881 203 H HN 0.660 nan 8.280 nan 0.000 0.643 204 T N -0.640 113.924 114.554 0.016 0.000 3.037 204 T HA -0.425 3.925 4.350 -0.000 0.000 0.123 204 T C 1.787 176.428 174.700 -0.098 0.000 1.771 204 T CA 4.600 66.669 62.100 -0.052 0.000 0.871 204 T CB -2.516 66.317 68.868 -0.059 0.000 0.921 204 T HN 1.104 nan 8.240 nan 0.000 0.425 205 T N -0.281 114.174 114.554 -0.165 0.000 2.896 205 T HA 0.097 4.447 4.350 -0.000 0.000 0.263 205 T C 2.011 176.640 174.700 -0.118 0.000 1.050 205 T CA 1.100 63.129 62.100 -0.118 0.000 1.140 205 T CB -0.366 68.435 68.868 -0.111 0.000 0.877 205 T HN 0.625 nan 8.240 nan 0.000 0.457 206 R N 1.471 121.868 120.500 -0.171 0.000 2.339 206 R HA 0.202 4.542 4.340 -0.000 0.000 0.199 206 R C 0.845 177.094 176.300 -0.086 0.000 1.018 206 R CA -0.017 55.999 56.100 -0.140 0.000 1.036 206 R CB -0.174 30.014 30.300 -0.186 0.000 0.899 206 R HN 0.316 nan 8.270 nan 0.000 0.473 207 S N 0.518 116.202 115.700 -0.028 0.000 2.528 207 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 207 S C 1.022 175.590 174.600 -0.053 0.000 1.297 207 S CA -0.692 57.563 58.200 0.091 0.000 1.052 207 S CB 1.195 64.512 63.200 0.196 0.000 0.917 207 S HN 0.176 nan 8.310 nan 0.000 0.492 208 V N 3.422 123.204 119.914 -0.219 0.000 3.416 208 V HA 0.466 4.586 4.120 -0.000 0.000 0.334 208 V C -0.626 175.103 176.094 -0.610 0.000 1.271 208 V CA -0.208 61.860 62.300 -0.386 0.000 1.274 208 V CB -1.596 29.980 31.823 -0.412 0.000 1.153 208 V HN 0.635 nan 8.190 nan 0.000 0.433 209 F N 0.968 120.818 119.950 -0.168 0.000 2.382 209 F HA 0.631 5.158 4.527 -0.000 0.000 0.361 209 F C 0.032 175.727 175.800 -0.175 0.000 1.109 209 F CA -1.228 56.637 58.000 -0.225 0.000 1.031 209 F CB 1.297 40.089 39.000 -0.348 0.000 1.234 209 F HN 0.123 nan 8.300 nan 0.000 0.445 210 D N 2.068 122.477 120.400 0.014 0.000 2.192 210 D HA 0.585 5.225 4.640 -0.000 0.000 0.246 210 D C 0.185 176.478 176.300 -0.012 0.000 1.042 210 D CA -0.313 53.679 54.000 -0.013 0.000 0.847 210 D CB 1.804 42.591 40.800 -0.021 0.000 1.186 210 D HN 0.261 nan 8.370 nan 0.000 0.461 211 V N 1.960 121.857 119.914 -0.029 0.000 3.484 211 V HA -0.029 4.091 4.120 -0.000 0.000 0.252 211 V C 2.082 178.182 176.094 0.010 0.000 1.282 211 V CA 0.351 62.640 62.300 -0.018 0.000 1.104 211 V CB 0.089 31.883 31.823 -0.050 0.000 0.868 211 V HN 0.673 nan 8.190 nan 0.000 0.457 212 T N 1.523 116.081 114.554 0.006 0.000 2.836 212 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 212 T C 1.600 176.310 174.700 0.017 0.000 1.080 212 T CA 2.288 64.398 62.100 0.015 0.000 1.128 212 T CB -0.306 68.568 68.868 0.009 0.000 0.839 212 T HN 0.493 nan 8.240 nan 0.000 0.507 213 N N 0.128 118.837 118.700 0.014 0.000 2.278 213 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 213 N C 0.481 176.003 175.510 0.021 0.000 1.023 213 N CA 0.199 53.258 53.050 0.015 0.000 0.862 213 N CB -0.201 38.292 38.487 0.011 0.000 1.003 213 N HN 0.186 nan 8.380 nan 0.000 0.431 214 V N 1.991 121.919 119.914 0.025 0.000 3.139 214 V HA 0.043 4.163 4.120 -0.000 0.000 0.307 214 V C 0.599 176.716 176.094 0.037 0.000 1.095 214 V CA 0.607 62.926 62.300 0.031 0.000 1.160 214 V CB 0.827 32.672 31.823 0.036 0.000 1.003 214 V HN 0.517 nan 8.190 nan 0.000 0.489 215 D N 0.818 121.240 120.400 0.036 0.000 2.704 215 D HA 0.113 4.753 4.640 -0.000 0.000 0.291 215 D C -0.202 176.119 176.300 0.035 0.000 1.610 215 D CA -0.338 53.684 54.000 0.037 0.000 0.807 215 D CB 0.355 41.173 40.800 0.029 0.000 1.233 215 D HN 0.600 nan 8.370 nan 0.000 0.445 216 K N 1.226 121.649 120.400 0.038 0.000 2.690 216 K HA 0.322 4.642 4.320 -0.000 0.000 0.264 216 K C -1.480 175.145 176.600 0.042 0.000 1.040 216 K CA -0.527 55.782 56.287 0.035 0.000 0.946 216 K CB 1.583 34.101 32.500 0.029 0.000 1.268 216 K HN -0.018 nan 8.250 nan 0.000 0.473 217 L N 5.190 126.440 121.223 0.046 0.000 2.375 217 L HA 0.480 4.820 4.340 -0.000 0.000 0.271 217 L C -1.552 175.346 176.870 0.046 0.000 1.107 217 L CA -1.781 53.090 54.840 0.053 0.000 0.806 217 L CB 0.935 43.035 42.059 0.069 0.000 1.146 217 L HN 0.599 nan 8.230 nan 0.000 0.447 218 P HA 0.153 nan 4.420 nan 0.000 0.272 218 P C -1.137 176.192 177.300 0.049 0.000 1.223 218 P CA -0.491 62.638 63.100 0.048 0.000 0.784 218 P CB 0.920 32.650 31.700 0.051 0.000 0.923 219 A N 1.846 124.696 122.820 0.051 0.000 2.290 219 A HA 0.579 4.898 4.320 -0.000 0.000 0.310 219 A C -0.089 177.530 177.584 0.058 0.000 1.202 219 A CA -0.496 51.572 52.037 0.052 0.000 0.837 219 A CB 0.504 19.535 19.000 0.053 0.000 1.139 219 A HN 0.431 nan 8.150 nan 0.000 0.509 220 V N 0.420 120.368 119.914 0.056 0.000 2.569 220 V HA 0.595 4.715 4.120 -0.000 0.000 0.301 220 V C -1.194 174.933 176.094 0.055 0.000 1.044 220 V CA -0.989 61.349 62.300 0.064 0.000 0.874 220 V CB 1.491 33.360 31.823 0.077 0.000 1.002 220 V HN 0.722 nan 8.190 nan 0.000 0.424 221 D N 3.216 123.646 120.400 0.051 0.000 2.440 221 D HA 0.768 5.407 4.640 -0.000 0.000 0.258 221 D C -0.408 175.919 176.300 0.045 0.000 1.092 221 D CA -0.294 53.726 54.000 0.033 0.000 1.016 221 D CB 2.141 42.946 40.800 0.008 0.000 1.141 221 D HN 0.656 nan 8.370 nan 0.000 0.552 222 I N 0.553 121.142 120.570 0.032 0.000 2.582 222 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 222 I C -0.772 175.368 176.117 0.037 0.000 1.066 222 I CA -0.641 60.691 61.300 0.053 0.000 1.053 222 I CB 2.059 40.096 38.000 0.061 0.000 1.241 222 I HN 0.057 nan 8.210 nan 0.000 0.421 223 I N 5.034 125.649 120.570 0.074 0.000 2.534 223 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 223 I C -0.904 175.338 176.117 0.209 0.000 1.077 223 I CA -0.559 60.779 61.300 0.065 0.000 1.051 223 I CB 2.223 40.114 38.000 -0.181 0.000 1.234 223 I HN 0.426 nan 8.210 nan 0.000 0.425 224 Y N 4.274 124.627 120.300 0.088 0.000 2.260 224 Y HA 0.637 5.187 4.550 -0.000 0.000 0.339 224 Y C 0.648 176.687 175.900 0.232 0.000 1.317 224 Y CA -0.017 58.150 58.100 0.112 0.000 1.514 224 Y CB 1.457 39.987 38.460 0.117 0.000 1.382 224 Y HN 0.500 nan 8.280 nan 0.000 0.581 225 G N 2.843 111.503 108.800 -0.234 0.000 2.760 225 G HA2 0.488 4.448 3.960 -0.000 0.000 0.285 225 G HA3 0.488 4.448 3.960 -0.000 0.000 0.285 225 G C -2.080 172.855 174.900 0.059 0.000 1.496 225 G CA -0.508 44.585 45.100 -0.011 0.000 1.026 225 G HN 0.605 nan 8.290 nan 0.000 0.536 226 Y N -0.752 119.581 120.300 0.055 0.000 2.857 226 Y HA 0.567 5.117 4.550 -0.000 0.000 0.318 226 Y C 1.468 177.407 175.900 0.065 0.000 1.313 226 Y CA -1.466 56.680 58.100 0.076 0.000 1.117 226 Y CB 0.711 39.272 38.460 0.167 0.000 1.344 226 Y HN 0.328 nan 8.280 nan 0.000 0.525 227 Q N -0.297 119.631 119.800 0.213 0.000 2.291 227 Q HA -0.088 4.252 4.340 -0.000 0.000 0.206 227 Q C -0.242 175.781 176.000 0.037 0.000 0.976 227 Q CA 1.739 57.601 55.803 0.098 0.000 0.875 227 Q CB 0.079 28.884 28.738 0.112 0.000 0.927 227 Q HN 0.661 nan 8.270 nan 0.000 0.450 228 D N 0.834 121.250 120.400 0.026 0.000 2.760 228 D HA -0.007 4.633 4.640 -0.000 0.000 0.314 228 D C -1.026 175.169 176.300 -0.175 0.000 1.464 228 D CA -0.002 53.987 54.000 -0.018 0.000 0.797 228 D CB 0.367 41.219 40.800 0.086 0.000 1.149 228 D HN 0.285 nan 8.370 nan 0.000 0.455 229 D N 1.792 121.870 120.400 -0.538 0.000 2.472 229 D HA 0.014 4.654 4.640 -0.000 0.000 0.248 229 D C -2.161 173.968 176.300 -0.284 0.000 1.174 229 D CA -0.812 52.747 54.000 -0.735 0.000 0.883 229 D CB 1.017 41.277 40.800 -0.901 0.000 1.149 229 D HN 0.059 nan 8.370 nan 0.000 0.488 230 P HA 0.057 nan 4.420 nan 0.000 0.271 230 P C -0.031 177.149 177.300 -0.200 0.000 1.216 230 P CA -0.186 62.774 63.100 -0.234 0.000 0.771 230 P CB 0.569 31.898 31.700 -0.619 0.000 0.864 231 E N 2.037 122.235 120.200 -0.003 0.000 2.335 231 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 231 E C 0.399 177.122 176.600 0.205 0.000 1.077 231 E CA -0.136 56.347 56.400 0.137 0.000 1.010 231 E CB -0.759 28.972 29.700 0.052 0.000 1.141 231 E HN 0.540 nan 8.360 nan 0.000 0.452 232 Y N -3.174 117.205 120.300 0.133 0.000 2.442 232 Y HA 0.413 4.963 4.550 -0.000 0.000 0.250 232 Y C 1.621 177.556 175.900 0.058 0.000 1.113 232 Y CA -0.649 57.507 58.100 0.092 0.000 1.273 232 Y CB -0.055 38.438 38.460 0.055 0.000 1.138 232 Y HN 0.042 nan 8.280 nan 0.000 0.522 233 M N 0.372 119.808 119.600 -0.273 0.000 2.159 233 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 233 M C 1.291 177.461 176.300 -0.216 0.000 1.063 233 M CA 1.858 56.987 55.300 -0.286 0.000 1.110 233 M CB -0.682 31.640 32.600 -0.463 0.000 1.374 233 M HN 0.409 nan 8.290 nan 0.000 0.411 234 Y N -0.088 120.192 120.300 -0.034 0.000 2.163 234 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 234 Y C 2.160 178.078 175.900 0.031 0.000 1.136 234 Y CA 1.394 59.490 58.100 -0.007 0.000 1.147 234 Y CB -0.834 37.609 38.460 -0.030 0.000 0.987 234 Y HN 0.214 nan 8.280 nan 0.000 0.509 235 D N -0.125 120.406 120.400 0.218 0.000 2.265 235 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 235 D C 2.080 178.468 176.300 0.147 0.000 0.977 235 D CA 1.186 55.289 54.000 0.171 0.000 0.871 235 D CB -0.354 40.555 40.800 0.181 0.000 0.925 235 D HN 0.402 nan 8.370 nan 0.000 0.485 236 A N 0.041 122.930 122.820 0.116 0.000 1.897 236 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 236 A C 2.454 180.044 177.584 0.010 0.000 1.181 236 A CA 1.335 53.408 52.037 0.060 0.000 0.620 236 A CB -0.229 18.777 19.000 0.011 0.000 0.821 236 A HN 0.139 nan 8.150 nan 0.000 0.443 237 S N -0.868 114.838 115.700 0.011 0.000 2.404 237 S HA 0.074 4.544 4.470 -0.000 0.000 0.223 237 S C 1.690 176.358 174.600 0.113 0.000 1.040 237 S CA 0.586 58.804 58.200 0.029 0.000 0.957 237 S CB -0.307 62.897 63.200 0.006 0.000 0.826 237 S HN 0.539 nan 8.310 nan 0.000 0.491 238 I N 1.153 121.792 120.570 0.115 0.000 3.102 238 I HA -0.094 4.076 4.170 -0.000 0.000 0.278 238 I C 0.654 176.840 176.117 0.115 0.000 1.316 238 I CA 1.187 62.554 61.300 0.112 0.000 1.425 238 I CB -0.038 38.028 38.000 0.110 0.000 1.073 238 I HN 0.115 nan 8.210 nan 0.000 0.503 239 K N -0.873 119.623 120.400 0.160 0.000 2.506 239 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 239 K C 0.425 177.134 176.600 0.181 0.000 1.045 239 K CA -0.086 56.294 56.287 0.156 0.000 1.074 239 K CB 0.398 32.995 32.500 0.162 0.000 0.842 239 K HN 0.422 nan 8.250 nan 0.000 0.514 240 H N -0.944 118.148 119.070 0.036 0.000 3.233 240 H HA 0.108 4.664 4.556 -0.000 0.000 0.263 240 H C 0.716 176.062 175.328 0.029 0.000 1.168 240 H CA 0.551 56.618 56.048 0.031 0.000 1.159 240 H CB 1.609 31.390 29.762 0.030 0.000 1.593 240 H HN 0.442 nan 8.280 nan 0.000 0.580 241 G N 1.453 110.321 108.800 0.114 0.000 2.144 241 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 241 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 241 G C 0.273 175.221 174.900 0.079 0.000 0.988 241 G CA 0.195 45.340 45.100 0.075 0.000 0.659 241 G HN 0.140 nan 8.290 nan 0.000 0.522 242 V N 1.999 121.970 119.914 0.094 0.000 2.509 242 V HA 0.065 4.185 4.120 -0.000 0.000 0.297 242 V C 1.766 177.903 176.094 0.071 0.000 1.014 242 V CA 1.009 63.356 62.300 0.080 0.000 1.127 242 V CB 1.019 32.889 31.823 0.079 0.000 0.925 242 V HN 0.369 nan 8.190 nan 0.000 0.480 243 K N 3.535 123.974 120.400 0.066 0.000 2.243 243 K HA 0.196 4.516 4.320 -0.000 0.000 0.201 243 K C 0.800 177.442 176.600 0.070 0.000 1.051 243 K CA 0.900 57.225 56.287 0.064 0.000 0.970 243 K CB 0.433 32.969 32.500 0.061 0.000 0.755 243 K HN 0.826 nan 8.250 nan 0.000 0.465 244 G N 0.558 109.404 108.800 0.076 0.000 2.660 244 G HA2 0.635 4.595 3.960 -0.000 0.000 0.290 244 G HA3 0.635 4.595 3.960 -0.000 0.000 0.290 244 G C -1.546 173.406 174.900 0.088 0.000 1.432 244 G CA -0.737 44.414 45.100 0.084 0.000 0.807 244 G HN -0.005 nan 8.290 nan 0.000 0.485 245 I N -0.181 120.447 120.570 0.096 0.000 2.752 245 I HA 0.426 4.595 4.170 -0.000 0.000 0.295 245 I C -0.769 175.419 176.117 0.118 0.000 1.219 245 I CA -1.092 60.272 61.300 0.107 0.000 1.030 245 I CB 2.618 40.696 38.000 0.129 0.000 1.259 245 I HN 0.248 nan 8.210 nan 0.000 0.423 246 V N 4.848 124.836 119.914 0.122 0.000 2.459 246 V HA 0.279 4.399 4.120 -0.000 0.000 0.295 246 V C -1.172 175.032 176.094 0.183 0.000 1.029 246 V CA -0.656 61.719 62.300 0.125 0.000 0.874 246 V CB 1.730 33.612 31.823 0.098 0.000 0.985 246 V HN 0.565 nan 8.190 nan 0.000 0.438 247 Y N 4.680 125.001 120.300 0.034 0.000 2.721 247 Y HA 0.676 5.226 4.550 -0.000 0.000 0.328 247 Y C 0.460 176.357 175.900 -0.005 0.000 1.003 247 Y CA -1.266 56.858 58.100 0.040 0.000 1.275 247 Y CB 0.674 39.170 38.460 0.060 0.000 1.097 247 Y HN 0.714 nan 8.280 nan 0.000 0.514 248 A N 4.759 127.372 122.820 -0.346 0.000 2.541 248 A HA 0.478 4.798 4.320 -0.000 0.000 0.293 248 A C 0.842 177.871 177.584 -0.926 0.000 1.307 248 A CA 0.620 52.385 52.037 -0.454 0.000 0.978 248 A CB -1.021 17.855 19.000 -0.206 0.000 1.111 248 A HN 0.937 nan 8.150 nan 0.000 0.535 249 G N 1.612 109.785 108.800 -1.044 0.000 2.557 249 G HA2 0.540 4.500 3.960 -0.000 0.000 0.302 249 G HA3 0.540 4.500 3.960 -0.000 0.000 0.302 249 G C 0.090 174.723 174.900 -0.445 0.000 1.311 249 G CA -0.995 43.500 45.100 -1.008 0.000 1.030 249 G HN 0.637 nan 8.290 nan 0.000 0.509 250 M N 0.192 119.650 119.600 -0.237 0.000 2.228 250 M HA 0.357 4.837 4.480 -0.000 0.000 0.326 250 M C 1.637 177.885 176.300 -0.087 0.000 1.122 250 M CA 0.981 56.202 55.300 -0.132 0.000 1.161 250 M CB 0.779 33.349 32.600 -0.051 0.000 1.437 250 M HN 0.957 nan 8.290 nan 0.000 0.465 251 G N 1.390 110.151 108.800 -0.064 0.000 2.693 251 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.354 251 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.354 251 G C 0.318 175.190 174.900 -0.047 0.000 1.207 251 G CA 0.565 45.639 45.100 -0.043 0.000 0.958 251 G HN 1.095 nan 8.290 nan 0.000 0.560 252 A N 0.588 123.391 122.820 -0.028 0.000 3.215 252 A HA 0.642 4.962 4.320 -0.000 0.000 0.269 252 A C 1.878 179.453 177.584 -0.014 0.000 1.517 252 A CA 1.180 53.204 52.037 -0.022 0.000 1.221 252 A CB -0.914 18.080 19.000 -0.009 0.000 1.160 252 A HN 2.726 nan 8.150 nan 0.000 0.620 253 G N 0.513 109.290 108.800 -0.038 0.000 2.205 253 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.269 253 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.269 253 G C 0.699 175.667 174.900 0.114 0.000 0.977 253 G CA 0.664 45.764 45.100 -0.001 0.000 0.652 253 G HN 0.974 nan 8.290 nan 0.000 0.539 254 S N -1.109 114.627 115.700 0.060 0.000 2.536 254 S HA 0.255 4.725 4.470 -0.000 0.000 0.290 254 S C 0.605 175.292 174.600 0.145 0.000 1.302 254 S CA 0.512 58.753 58.200 0.069 0.000 1.037 254 S CB 1.443 64.661 63.200 0.030 0.000 0.804 254 S HN 0.908 nan 8.310 nan 0.000 0.506 255 V N 1.975 121.930 119.914 0.068 0.000 2.715 255 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 255 V C 0.266 176.349 176.094 -0.019 0.000 1.054 255 V CA -0.874 61.436 62.300 0.016 0.000 0.928 255 V CB 2.077 33.834 31.823 -0.110 0.000 1.007 255 V HN 1.006 nan 8.190 nan 0.000 0.437 256 S N 2.901 118.578 115.700 -0.038 0.000 2.610 256 S HA 0.328 4.798 4.470 -0.000 0.000 0.273 256 S C 1.034 175.584 174.600 -0.082 0.000 1.274 256 S CA -0.365 57.806 58.200 -0.048 0.000 1.023 256 S CB 1.272 64.444 63.200 -0.046 0.000 0.962 256 S HN 0.785 nan 8.310 nan 0.000 0.523 257 K N 1.799 122.162 120.400 -0.062 0.000 2.071 257 K HA -0.267 4.053 4.320 -0.000 0.000 0.217 257 K C 1.904 178.450 176.600 -0.089 0.000 1.054 257 K CA 2.093 58.342 56.287 -0.064 0.000 0.937 257 K CB -0.276 32.198 32.500 -0.043 0.000 0.719 257 K HN 0.773 nan 8.250 nan 0.000 0.454 258 R N -0.981 119.465 120.500 -0.088 0.000 2.240 258 R HA 0.018 4.358 4.340 -0.000 0.000 0.203 258 R C 2.371 178.561 176.300 -0.183 0.000 1.011 258 R CA 0.628 56.667 56.100 -0.101 0.000 1.007 258 R CB -0.065 30.200 30.300 -0.059 0.000 0.911 258 R HN 0.361 nan 8.270 nan 0.000 0.468 259 G N 1.217 109.890 108.800 -0.212 0.000 2.394 259 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 259 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 259 G C 1.112 175.733 174.900 -0.466 0.000 1.165 259 G CA 0.576 45.453 45.100 -0.372 0.000 0.784 259 G HN 0.229 nan 8.290 nan 0.000 0.535 260 D N 1.427 121.646 120.400 -0.302 0.000 2.116 260 D HA -0.144 4.495 4.640 -0.000 0.000 0.193 260 D C 2.735 178.878 176.300 -0.261 0.000 0.998 260 D CA 1.506 55.355 54.000 -0.252 0.000 0.836 260 D CB -0.309 40.396 40.800 -0.158 0.000 0.951 260 D HN 0.218 nan 8.370 nan 0.000 0.449 261 A N 0.674 123.357 122.820 -0.229 0.000 1.865 261 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 261 A C 2.517 179.948 177.584 -0.254 0.000 1.191 261 A CA 2.577 54.499 52.037 -0.192 0.000 0.623 261 A CB -1.415 17.505 19.000 -0.133 0.000 0.826 261 A HN 0.398 nan 8.150 nan 0.000 0.444 262 G N -0.118 108.436 108.800 -0.410 0.000 2.469 262 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 262 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 262 G C 1.523 176.125 174.900 -0.497 0.000 1.136 262 G CA 1.220 46.003 45.100 -0.529 0.000 0.759 262 G HN 0.507 nan 8.290 nan 0.000 0.562 263 I N 0.177 120.404 120.570 -0.572 0.000 2.142 263 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 263 I C 3.065 179.076 176.117 -0.176 0.000 1.078 263 I CA 1.099 62.196 61.300 -0.339 0.000 1.343 263 I CB -0.257 37.538 38.000 -0.341 0.000 1.046 263 I HN 0.098 nan 8.210 nan 0.000 0.405 264 R N 0.929 121.330 120.500 -0.165 0.000 2.081 264 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 264 R C 2.265 178.522 176.300 -0.072 0.000 1.131 264 R CA 1.242 57.282 56.100 -0.100 0.000 0.960 264 R CB -0.511 29.733 30.300 -0.094 0.000 0.856 264 R HN 0.305 nan 8.270 nan 0.000 0.436 265 K N 0.683 121.033 120.400 -0.083 0.000 2.362 265 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 265 K C 1.684 178.274 176.600 -0.017 0.000 1.045 265 K CA 1.267 57.527 56.287 -0.044 0.000 0.936 265 K CB 0.059 32.532 32.500 -0.044 0.000 0.747 265 K HN 0.212 nan 8.250 nan 0.000 0.467 266 A N 0.368 123.173 122.820 -0.026 0.000 2.014 266 A HA 0.025 4.345 4.320 -0.000 0.000 0.210 266 A C 1.602 179.189 177.584 0.006 0.000 1.188 266 A CA 0.184 52.226 52.037 0.009 0.000 0.731 266 A CB -0.009 19.007 19.000 0.028 0.000 0.858 266 A HN 0.227 nan 8.150 nan 0.000 0.464 267 E N 1.305 121.497 120.200 -0.013 0.000 2.153 267 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 267 E C 2.318 178.917 176.600 -0.002 0.000 0.988 267 E CA 1.545 57.940 56.400 -0.008 0.000 0.811 267 E CB -0.560 29.127 29.700 -0.022 0.000 0.746 267 E HN 0.739 nan 8.360 nan 0.000 0.466 268 S N 1.561 117.257 115.700 -0.006 0.000 2.368 268 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 268 S C 1.587 176.192 174.600 0.008 0.000 1.030 268 S CA 0.860 59.059 58.200 -0.001 0.000 0.999 268 S CB -0.149 63.049 63.200 -0.004 0.000 0.844 268 S HN 0.052 nan 8.310 nan 0.000 0.459 269 K N 1.426 121.835 120.400 0.015 0.000 2.522 269 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 269 K C 1.594 178.209 176.600 0.024 0.000 1.026 269 K CA 0.637 56.937 56.287 0.022 0.000 1.119 269 K CB -0.664 31.855 32.500 0.031 0.000 0.856 269 K HN 0.623 nan 8.250 nan 0.000 0.513 270 G N 1.553 110.366 108.800 0.021 0.000 2.417 270 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.233 270 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.233 270 G C 0.383 175.301 174.900 0.030 0.000 1.103 270 G CA 0.051 45.165 45.100 0.023 0.000 0.647 270 G HN 0.381 nan 8.290 nan 0.000 0.512 271 I N 2.172 122.765 120.570 0.037 0.000 3.017 271 I HA 0.246 4.416 4.170 -0.000 0.000 0.310 271 I C 0.647 176.791 176.117 0.045 0.000 1.220 271 I CA 0.786 62.114 61.300 0.048 0.000 1.450 271 I CB 0.973 39.007 38.000 0.057 0.000 1.317 271 I HN 0.343 nan 8.210 nan 0.000 0.570 272 V N 8.460 128.407 119.914 0.055 0.000 2.472 272 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 272 V C -0.565 175.565 176.094 0.060 0.000 1.037 272 V CA -0.392 61.941 62.300 0.054 0.000 0.908 272 V CB 1.870 33.733 31.823 0.066 0.000 0.985 272 V HN 0.601 nan 8.190 nan 0.000 0.454 273 V N 7.188 127.127 119.914 0.042 0.000 2.680 273 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 273 V C -0.922 175.178 176.094 0.009 0.000 1.052 273 V CA -0.207 62.120 62.300 0.044 0.000 0.908 273 V CB 2.317 34.167 31.823 0.045 0.000 1.001 273 V HN 0.738 nan 8.190 nan 0.000 0.431 274 V N 6.873 126.787 119.914 -0.000 0.000 2.555 274 V HA 0.621 4.741 4.120 -0.000 0.000 0.302 274 V C -0.186 175.897 176.094 -0.018 0.000 1.038 274 V CA -0.818 61.424 62.300 -0.097 0.000 0.887 274 V CB 2.033 33.698 31.823 -0.263 0.000 0.991 274 V HN 0.897 nan 8.190 nan 0.000 0.434 275 R N 2.474 122.959 120.500 -0.024 0.000 2.215 275 R HA 0.568 4.908 4.340 -0.000 0.000 0.336 275 R C 0.064 176.352 176.300 -0.020 0.000 0.996 275 R CA -0.126 56.023 56.100 0.082 0.000 0.847 275 R CB 1.597 31.976 30.300 0.131 0.000 1.127 275 R HN 0.727 nan 8.270 nan 0.000 0.465 276 S N 1.270 116.942 115.700 -0.046 0.000 2.505 276 S HA 0.498 4.968 4.470 -0.000 0.000 0.273 276 S C -0.250 174.268 174.600 -0.136 0.000 1.123 276 S CA -0.427 57.722 58.200 -0.085 0.000 1.006 276 S CB 1.278 64.441 63.200 -0.062 0.000 1.243 276 S HN 0.476 nan 8.310 nan 0.000 0.498 277 S N -1.278 114.342 115.700 -0.132 0.000 2.564 277 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 277 S C 0.093 174.600 174.600 -0.155 0.000 1.124 277 S CA -0.728 57.377 58.200 -0.159 0.000 0.869 277 S CB 1.251 64.393 63.200 -0.097 0.000 1.105 277 S HN 0.727 nan 8.310 nan 0.000 0.472 278 R N 0.710 121.094 120.500 -0.194 0.000 2.312 278 R HA 0.135 4.474 4.340 -0.000 0.000 0.205 278 R C 1.399 177.667 176.300 -0.053 0.000 0.904 278 R CA 1.007 57.019 56.100 -0.146 0.000 1.052 278 R CB -0.964 29.144 30.300 -0.320 0.000 1.014 278 R HN 0.640 nan 8.270 nan 0.000 0.503 279 T N -2.720 111.798 114.554 -0.060 0.000 2.777 279 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 279 T C 1.724 176.412 174.700 -0.019 0.000 1.040 279 T CA 1.257 63.337 62.100 -0.033 0.000 1.141 279 T CB -0.068 68.777 68.868 -0.038 0.000 0.868 279 T HN 0.484 nan 8.240 nan 0.000 0.444 280 G N 0.244 109.031 108.800 -0.021 0.000 2.421 280 G HA2 0.038 3.997 3.960 -0.000 0.000 0.188 280 G HA3 0.038 3.997 3.960 -0.000 0.000 0.188 280 G C 0.345 175.234 174.900 -0.019 0.000 1.001 280 G CA 0.351 45.442 45.100 -0.015 0.000 0.693 280 G HN 1.465 nan 8.290 nan 0.000 0.479 281 S N -1.604 114.081 115.700 -0.025 0.000 2.761 281 S HA 0.899 5.369 4.470 -0.000 0.000 0.290 281 S C 0.758 175.340 174.600 -0.030 0.000 1.222 281 S CA 0.745 58.927 58.200 -0.030 0.000 0.954 281 S CB 1.309 64.484 63.200 -0.042 0.000 1.281 281 S HN 2.395 nan 8.310 nan 0.000 0.527 282 G N 0.163 108.942 108.800 -0.035 0.000 2.681 282 G HA2 0.046 4.006 3.960 -0.000 0.000 0.220 282 G HA3 0.046 4.006 3.960 -0.000 0.000 0.220 282 G C -1.077 173.814 174.900 -0.015 0.000 1.353 282 G CA -0.283 44.800 45.100 -0.027 0.000 0.872 282 G HN 1.352 nan 8.290 nan 0.000 0.557 283 I N -0.514 120.051 120.570 -0.008 0.000 2.582 283 I HA 0.459 4.628 4.170 -0.000 0.000 0.292 283 I C 0.083 176.201 176.117 0.003 0.000 1.066 283 I CA -1.149 60.154 61.300 0.006 0.000 1.053 283 I CB 2.323 40.337 38.000 0.022 0.000 1.241 283 I HN 0.388 nan 8.210 nan 0.000 0.421 284 V N 7.221 127.135 119.914 0.000 0.000 2.320 284 V HA 0.253 4.373 4.120 -0.000 0.000 0.265 284 V C -1.819 174.285 176.094 0.016 0.000 1.048 284 V CA -1.311 60.986 62.300 -0.004 0.000 0.865 284 V CB 0.358 32.165 31.823 -0.026 0.000 1.043 284 V HN 0.572 nan 8.190 nan 0.000 0.474 285 P HA 0.415 nan 4.420 nan 0.000 0.276 285 P C -2.757 174.570 177.300 0.045 0.000 1.261 285 P CA -1.678 61.450 63.100 0.047 0.000 0.800 285 P CB 0.535 32.256 31.700 0.034 0.000 1.066 286 P HA 0.347 nan 4.420 nan 0.000 0.276 286 P C -0.893 176.425 177.300 0.029 0.000 1.252 286 P CA 0.508 63.639 63.100 0.052 0.000 0.802 286 P CB 0.295 32.035 31.700 0.067 0.000 1.035 287 D N -0.312 120.100 120.400 0.020 0.000 2.127 287 D HA 0.156 4.796 4.640 -0.000 0.000 0.167 287 D C 0.158 176.460 176.300 0.004 0.000 1.210 287 D CA -0.398 53.608 54.000 0.010 0.000 0.976 287 D CB -0.017 40.787 40.800 0.007 0.000 1.975 287 D HN 0.212 nan 8.370 nan 0.000 0.527 288 A N 2.220 125.041 122.820 0.003 0.000 2.225 288 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 288 A C 2.004 179.583 177.584 -0.009 0.000 1.164 288 A CA 1.679 53.715 52.037 -0.002 0.000 0.710 288 A CB -0.398 18.601 19.000 -0.001 0.000 0.780 288 A HN 0.585 nan 8.150 nan 0.000 0.473 289 G N -1.190 107.604 108.800 -0.009 0.000 2.471 289 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 289 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 289 G C 0.734 175.620 174.900 -0.023 0.000 1.125 289 G CA 0.408 45.499 45.100 -0.014 0.000 0.775 289 G HN 0.636 nan 8.290 nan 0.000 0.548 290 Q N -0.080 119.707 119.800 -0.023 0.000 2.377 290 Q HA 0.394 4.734 4.340 -0.000 0.000 0.271 290 Q C -2.580 173.396 176.000 -0.041 0.000 1.077 290 Q CA -2.076 53.705 55.803 -0.037 0.000 0.820 290 Q CB 2.237 30.956 28.738 -0.030 0.000 1.347 290 Q HN -0.025 nan 8.270 nan 0.000 0.444 291 P HA 0.087 nan 4.420 nan 0.000 0.271 291 P C -0.003 177.263 177.300 -0.058 0.000 1.238 291 P CA 0.524 63.584 63.100 -0.068 0.000 0.794 291 P CB 0.221 31.858 31.700 -0.104 0.000 0.959 292 G N -0.898 107.873 108.800 -0.048 0.000 2.894 292 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.247 292 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.247 292 G C -0.621 174.261 174.900 -0.029 0.000 1.442 292 G CA -0.644 44.434 45.100 -0.036 0.000 0.897 292 G HN 0.531 nan 8.290 nan 0.000 0.550 293 L N -0.873 120.326 121.223 -0.040 0.000 2.469 293 L HA 0.695 5.035 4.340 -0.000 0.000 0.253 293 L C 0.963 177.775 176.870 -0.097 0.000 1.143 293 L CA -0.842 53.962 54.840 -0.061 0.000 0.804 293 L CB 1.331 43.336 42.059 -0.090 0.000 1.214 293 L HN 0.919 nan 8.230 nan 0.000 0.476 294 V N -1.116 118.726 119.914 -0.119 0.000 2.444 294 V HA 0.758 4.878 4.120 -0.000 0.000 0.294 294 V C 0.051 175.986 176.094 -0.266 0.000 1.022 294 V CA -0.887 61.334 62.300 -0.133 0.000 0.850 294 V CB 0.987 32.783 31.823 -0.044 0.000 0.992 294 V HN 0.782 nan 8.190 nan 0.000 0.426 295 A N 3.079 125.712 122.820 -0.311 0.000 2.386 295 A HA 0.425 4.745 4.320 -0.000 0.000 0.248 295 A C 0.686 178.183 177.584 -0.145 0.000 1.082 295 A CA 0.445 52.261 52.037 -0.369 0.000 0.789 295 A CB 0.432 19.279 19.000 -0.255 0.000 1.025 295 A HN 1.053 nan 8.150 nan 0.000 0.490 296 D N 0.320 120.696 120.400 -0.041 0.000 1.989 296 D HA -0.070 4.570 4.640 -0.000 0.000 0.259 296 D C 1.602 177.925 176.300 0.038 0.000 0.992 296 D CA 2.177 56.173 54.000 -0.006 0.000 0.912 296 D CB 0.096 40.935 40.800 0.065 0.000 1.083 296 D HN 0.541 nan 8.370 nan 0.000 0.441 297 S N -0.807 114.941 115.700 0.080 0.000 2.754 297 S HA 0.337 4.806 4.470 -0.000 0.000 0.247 297 S C 0.081 174.723 174.600 0.071 0.000 1.031 297 S CA -0.609 57.626 58.200 0.058 0.000 1.014 297 S CB -0.361 62.870 63.200 0.052 0.000 0.918 297 S HN 0.134 nan 8.310 nan 0.000 0.519 298 L N 2.722 124.003 121.223 0.097 0.000 2.421 298 L HA 0.546 4.886 4.340 -0.000 0.000 0.263 298 L C 0.736 177.646 176.870 0.067 0.000 1.122 298 L CA -0.451 54.446 54.840 0.096 0.000 0.804 298 L CB 1.185 43.362 42.059 0.196 0.000 1.150 298 L HN 0.350 nan 8.230 nan 0.000 0.457 299 S N 0.356 116.088 115.700 0.052 0.000 2.646 299 S HA 0.397 4.867 4.470 -0.000 0.000 0.276 299 S C -2.058 172.580 174.600 0.063 0.000 1.222 299 S CA -1.295 56.930 58.200 0.041 0.000 1.014 299 S CB 1.319 64.539 63.200 0.033 0.000 0.991 299 S HN 0.370 nan 8.310 nan 0.000 0.533 300 P HA -0.172 nan 4.420 nan 0.000 0.217 300 P C 1.530 178.880 177.300 0.083 0.000 1.151 300 P CA 2.153 65.287 63.100 0.057 0.000 0.849 300 P CB -0.188 31.537 31.700 0.042 0.000 0.787 301 A N -0.370 122.496 122.820 0.076 0.000 1.858 301 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 301 A C 2.102 179.755 177.584 0.116 0.000 1.190 301 A CA 1.885 53.973 52.037 0.084 0.000 0.617 301 A CB -0.979 18.064 19.000 0.071 0.000 0.827 301 A HN 0.146 nan 8.150 nan 0.000 0.443 302 K N -0.190 120.281 120.400 0.119 0.000 2.031 302 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 302 K C 2.362 179.126 176.600 0.273 0.000 1.049 302 K CA 1.309 57.709 56.287 0.188 0.000 0.939 302 K CB -0.251 32.254 32.500 0.008 0.000 0.717 302 K HN 0.382 nan 8.250 nan 0.000 0.438 303 S N 1.119 116.975 115.700 0.260 0.000 2.380 303 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 303 S C 1.912 176.710 174.600 0.330 0.000 1.043 303 S CA 1.335 59.771 58.200 0.393 0.000 1.038 303 S CB -0.257 63.097 63.200 0.257 0.000 0.872 303 S HN 0.301 nan 8.310 nan 0.000 0.456 304 R N 0.739 121.362 120.500 0.206 0.000 2.073 304 R HA -0.064 4.276 4.340 -0.000 0.000 0.234 304 R C 2.082 178.458 176.300 0.127 0.000 1.134 304 R CA 1.251 57.444 56.100 0.156 0.000 0.952 304 R CB -0.390 29.977 30.300 0.112 0.000 0.850 304 R HN 0.302 nan 8.270 nan 0.000 0.433 305 I N 1.458 122.104 120.570 0.127 0.000 2.264 305 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 305 I C 2.316 178.391 176.117 -0.070 0.000 1.111 305 I CA 0.944 62.292 61.300 0.081 0.000 1.382 305 I CB -0.876 37.216 38.000 0.152 0.000 1.060 305 I HN 0.266 nan 8.210 nan 0.000 0.418 306 L N 0.362 121.534 121.223 -0.085 0.000 2.034 306 L HA -0.125 4.215 4.340 -0.000 0.000 0.203 306 L C 2.297 178.999 176.870 -0.280 0.000 1.074 306 L CA 1.512 56.134 54.840 -0.363 0.000 0.748 306 L CB -1.049 40.724 42.059 -0.476 0.000 0.905 306 L HN 0.132 nan 8.230 nan 0.000 0.439 307 L N -0.544 120.688 121.223 0.014 0.000 2.127 307 L HA -0.236 4.104 4.340 -0.000 0.000 0.211 307 L C 2.488 179.385 176.870 0.045 0.000 1.089 307 L CA 2.082 57.004 54.840 0.138 0.000 0.757 307 L CB -0.571 41.665 42.059 0.294 0.000 0.899 307 L HN 0.469 nan 8.230 nan 0.000 0.434 308 M N -2.063 117.543 119.600 0.010 0.000 2.279 308 M HA -0.202 4.277 4.480 -0.000 0.000 0.264 308 M C 1.503 177.777 176.300 -0.043 0.000 1.062 308 M CA 1.648 56.954 55.300 0.010 0.000 1.099 308 M CB 0.078 32.700 32.600 0.037 0.000 1.394 308 M HN 0.338 nan 8.290 nan 0.000 0.426 309 L N -0.864 120.247 121.223 -0.186 0.000 2.357 309 L HA 0.250 4.590 4.340 -0.000 0.000 0.211 309 L C 2.436 179.217 176.870 -0.149 0.000 1.075 309 L CA 1.016 55.685 54.840 -0.284 0.000 0.830 309 L CB -0.933 40.697 42.059 -0.715 0.000 0.996 309 L HN 0.211 nan 8.230 nan 0.000 0.467 310 A N -0.606 122.134 122.820 -0.133 0.000 2.186 310 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 310 A C 2.174 179.894 177.584 0.226 0.000 1.159 310 A CA 1.376 53.533 52.037 0.200 0.000 0.680 310 A CB -0.607 18.542 19.000 0.248 0.000 0.787 310 A HN 0.385 nan 8.150 nan 0.000 0.467 311 L N -1.487 119.809 121.223 0.121 0.000 2.298 311 L HA -0.017 4.323 4.340 -0.000 0.000 0.209 311 L C 1.654 178.581 176.870 0.095 0.000 1.084 311 L CA 1.088 55.993 54.840 0.108 0.000 0.816 311 L CB -0.305 41.804 42.059 0.082 0.000 0.967 311 L HN 0.242 nan 8.230 nan 0.000 0.460 312 T N 0.033 114.637 114.554 0.083 0.000 3.496 312 T HA -0.004 4.346 4.350 -0.000 0.000 0.253 312 T C 1.245 175.998 174.700 0.088 0.000 1.134 312 T CA 0.603 62.746 62.100 0.072 0.000 0.993 312 T CB -0.033 68.868 68.868 0.054 0.000 1.018 312 T HN 0.160 nan 8.240 nan 0.000 0.571 313 K N -0.160 120.311 120.400 0.118 0.000 2.889 313 K HA 0.230 4.550 4.320 -0.000 0.000 0.209 313 K C 0.990 177.654 176.600 0.107 0.000 1.651 313 K CA 0.371 56.727 56.287 0.116 0.000 1.170 313 K CB 0.385 32.979 32.500 0.157 0.000 1.981 313 K HN 0.208 nan 8.250 nan 0.000 0.522 314 T N -0.706 113.931 114.554 0.138 0.000 2.807 314 T HA 0.481 4.831 4.350 -0.000 0.000 0.277 314 T C -0.222 174.521 174.700 0.073 0.000 1.006 314 T CA -0.080 62.071 62.100 0.085 0.000 1.006 314 T CB 1.709 70.608 68.868 0.051 0.000 1.274 314 T HN 0.107 nan 8.240 nan 0.000 0.569 315 T N 1.337 115.917 114.554 0.043 0.000 3.412 315 T HA 0.258 4.608 4.350 -0.000 0.000 0.305 315 T C -0.121 174.593 174.700 0.024 0.000 0.892 315 T CA -0.492 61.632 62.100 0.041 0.000 0.936 315 T CB -0.097 68.793 68.868 0.038 0.000 1.202 315 T HN 0.498 nan 8.240 nan 0.000 0.621 316 N N 2.864 121.566 118.700 0.004 0.000 2.411 316 N HA 0.195 4.935 4.740 -0.000 0.000 0.259 316 N C -2.135 173.368 175.510 -0.011 0.000 1.103 316 N CA -1.774 51.271 53.050 -0.009 0.000 0.954 316 N CB 1.969 40.440 38.487 -0.027 0.000 1.085 316 N HN -0.063 nan 8.380 nan 0.000 0.485 317 P HA -0.109 nan 4.420 nan 0.000 0.218 317 P C 0.636 177.945 177.300 0.014 0.000 1.146 317 P CA 1.158 64.269 63.100 0.018 0.000 0.813 317 P CB 0.352 32.062 31.700 0.017 0.000 0.778 318 A N -0.961 121.857 122.820 -0.004 0.000 1.874 318 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 318 A C 2.278 179.839 177.584 -0.038 0.000 1.189 318 A CA 1.345 53.379 52.037 -0.004 0.000 0.615 318 A CB -1.445 17.551 19.000 -0.007 0.000 0.830 318 A HN -0.007 nan 8.150 nan 0.000 0.443 319 V N 0.798 120.652 119.914 -0.101 0.000 2.295 319 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 319 V C 2.458 178.280 176.094 -0.452 0.000 1.049 319 V CA 1.702 63.855 62.300 -0.244 0.000 1.024 319 V CB -0.671 31.000 31.823 -0.254 0.000 0.648 319 V HN 0.492 nan 8.190 nan 0.000 0.447 320 I N 0.121 120.517 120.570 -0.289 0.000 2.163 320 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 320 I C 2.635 178.831 176.117 0.131 0.000 1.085 320 I CA 2.098 63.319 61.300 -0.132 0.000 1.347 320 I CB -1.113 36.944 38.000 0.094 0.000 1.044 320 I HN 0.431 nan 8.210 nan 0.000 0.408 321 Q N 1.488 121.376 119.800 0.146 0.000 2.096 321 Q HA -0.253 4.087 4.340 -0.000 0.000 0.208 321 Q C 1.809 178.021 176.000 0.352 0.000 0.993 321 Q CA 2.191 58.143 55.803 0.247 0.000 0.862 321 Q CB -0.295 28.550 28.738 0.178 0.000 0.915 321 Q HN 0.418 nan 8.270 nan 0.000 0.416 322 D N -0.878 119.665 120.400 0.238 0.000 2.116 322 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 322 D C 1.863 178.408 176.300 0.409 0.000 0.998 322 D CA 1.556 55.730 54.000 0.289 0.000 0.836 322 D CB -0.527 40.356 40.800 0.138 0.000 0.951 322 D HN 0.485 nan 8.370 nan 0.000 0.449 323 Y N -0.226 120.224 120.300 0.251 0.000 2.062 323 Y HA -0.302 4.248 4.550 -0.000 0.000 0.276 323 Y C 2.564 178.586 175.900 0.204 0.000 1.189 323 Y CA 0.546 58.777 58.100 0.217 0.000 1.130 323 Y CB -0.421 38.059 38.460 0.033 0.000 0.959 323 Y HN -0.062 nan 8.280 nan 0.000 0.499 324 F N -0.779 119.370 119.950 0.333 0.000 2.161 324 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 324 F C 2.457 178.331 175.800 0.122 0.000 1.089 324 F CA 1.525 59.627 58.000 0.170 0.000 1.282 324 F CB -0.583 38.429 39.000 0.020 0.000 1.010 324 F HN 0.205 nan 8.300 nan 0.000 0.485 325 H N -1.413 117.883 119.070 0.377 0.000 2.495 325 H HA 0.108 4.664 4.556 -0.000 0.000 0.287 325 H C 2.092 177.556 175.328 0.227 0.000 1.033 325 H CA 1.163 57.366 56.048 0.258 0.000 1.307 325 H CB -0.100 29.778 29.762 0.192 0.000 1.401 325 H HN 0.304 nan 8.280 nan 0.000 0.555 326 A N -0.268 122.777 122.820 0.376 0.000 1.973 326 A HA 0.117 4.437 4.320 -0.000 0.000 0.210 326 A C 0.598 178.285 177.584 0.172 0.000 1.200 326 A CA -0.038 52.151 52.037 0.253 0.000 0.707 326 A CB -0.008 19.140 19.000 0.246 0.000 0.862 326 A HN 0.140 nan 8.150 nan 0.000 0.461 327 Y N 0.000 120.394 120.300 0.157 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.185 58.100 0.142 0.000 1.940 327 Y CB 0.000 38.509 38.460 0.081 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758