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 2drs_1_A DATA FIRST_RESID 3 DATA SEQUENCE KTTEGAFYTR EYRNLFKEFG YSEAEIQERV KDTWEQLFGD NPETKIYYEV DATA SEQUENCE GDDLGYLLDT GNLDVRTEGM SYGMMMAVQM DRKDIFDRIW NWTMKNMYMT DATA SEQUENCE EGVHAGYFAW SCQPDGTKNS WGPAPDGEEY FALALFFASH RWGDGDEQPF DATA SEQUENCE NYSEQARKLL HTCVHNGEGG PGHPMWNRDN KLIKFIPEVE FSDPSYHLPH DATA SEQUENCE FYELFSLWAN EEDRVFWKEA AEASREYLKI ACHPETGLAP EYAYYDGTPN DATA SEQUENCE DEKGYGHFFS SSYRVAANIG LDAEWFGGSE WSAEEINKIQ AFFADKEPED DATA SEQUENCE YRRYKIDGEP FEEKSLHPVG LIATNAMGSL ASVDGPYAKA NVDLFWNTPV DATA SEQUENCE RTGNRRYYDN CLYLFAMLAL SGNFKIWFP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.625 176.600 0.042 0.000 0.988 3 K CA 0.000 56.323 56.287 0.060 0.000 0.838 3 K CB 0.000 32.541 32.500 0.069 0.000 1.064 4 T N -3.245 111.338 114.554 0.048 0.000 3.001 4 T HA 0.095 4.445 4.350 -0.001 0.000 0.251 4 T C 0.728 175.443 174.700 0.025 0.000 1.040 4 T CA 0.685 62.805 62.100 0.033 0.000 0.985 4 T CB 0.099 68.989 68.868 0.037 0.000 1.011 4 T HN 0.647 nan 8.240 nan 0.000 0.509 5 T N -0.140 114.434 114.554 0.034 0.000 2.901 5 T HA 0.564 4.914 4.350 -0.001 0.000 0.293 5 T C -1.053 173.667 174.700 0.034 0.000 1.084 5 T CA -1.054 61.061 62.100 0.026 0.000 1.008 5 T CB 2.376 71.260 68.868 0.028 0.000 1.170 5 T HN 0.442 nan 8.240 nan 0.000 0.509 6 E N 0.955 121.167 120.200 0.019 0.000 2.229 6 E HA 0.526 4.876 4.350 -0.001 0.000 0.283 6 E C 0.431 177.103 176.600 0.119 0.000 1.030 6 E CA -1.019 55.409 56.400 0.046 0.000 0.836 6 E CB 0.680 30.362 29.700 -0.031 0.000 1.068 6 E HN 0.898 nan 8.360 nan 0.000 0.401 7 G N 1.964 110.925 108.800 0.268 0.000 2.572 7 G HA2 0.307 4.266 3.960 -0.001 0.000 0.261 7 G HA3 0.307 4.266 3.960 -0.001 0.000 0.261 7 G C 0.864 175.775 174.900 0.018 0.000 1.197 7 G CA -0.200 44.993 45.100 0.154 0.000 0.870 7 G HN 0.732 nan 8.290 nan 0.000 0.548 8 A N 0.739 123.456 122.820 -0.171 0.000 2.024 8 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 8 A C 1.988 179.291 177.584 -0.468 0.000 1.164 8 A CA 1.839 53.581 52.037 -0.491 0.000 0.643 8 A CB -0.583 17.858 19.000 -0.931 0.000 0.806 8 A HN 0.858 nan 8.150 nan 0.000 0.451 9 F N -0.373 119.218 119.950 -0.597 0.000 2.154 9 F HA -0.264 4.262 4.527 -0.001 0.000 0.301 9 F C 1.907 177.373 175.800 -0.557 0.000 1.087 9 F CA 2.052 59.657 58.000 -0.657 0.000 1.274 9 F CB -0.257 38.012 39.000 -1.219 0.000 1.009 9 F HN 0.347 nan 8.300 nan 0.000 0.485 10 Y N -0.422 119.783 120.300 -0.157 0.000 2.301 10 Y HA -0.028 4.521 4.550 -0.001 0.000 0.295 10 Y C 2.838 178.577 175.900 -0.268 0.000 1.119 10 Y CA 1.302 59.272 58.100 -0.217 0.000 1.162 10 Y CB -1.211 37.234 38.460 -0.026 0.000 1.046 10 Y HN 0.121 nan 8.280 nan 0.000 0.538 11 T N -2.851 111.647 114.554 -0.094 0.000 3.014 11 T HA 0.036 4.386 4.350 -0.001 0.000 0.263 11 T C 0.957 175.518 174.700 -0.232 0.000 1.078 11 T CA 0.318 62.332 62.100 -0.143 0.000 1.135 11 T CB -0.041 68.753 68.868 -0.123 0.000 0.895 11 T HN 0.158 nan 8.240 nan 0.000 0.480 12 R N 1.169 121.461 120.500 -0.346 0.000 3.875 12 R HA -0.105 4.235 4.340 -0.001 0.000 0.321 12 R C -0.942 175.172 176.300 -0.309 0.000 1.196 12 R CA 0.905 56.795 56.100 -0.350 0.000 0.868 12 R CB -2.774 27.370 30.300 -0.259 0.000 1.333 12 R HN 0.707 nan 8.270 nan 0.000 0.522 13 E N 0.448 120.423 120.200 -0.376 0.000 2.176 13 E HA 0.350 4.700 4.350 -0.001 0.000 0.267 13 E C -0.685 175.690 176.600 -0.374 0.000 0.893 13 E CA -0.671 55.587 56.400 -0.237 0.000 0.761 13 E CB 1.003 30.627 29.700 -0.126 0.000 1.133 13 E HN 0.033 nan 8.360 nan 0.000 0.409 14 Y N 1.101 121.384 120.300 -0.028 0.000 2.330 14 Y HA 0.224 4.774 4.550 -0.001 0.000 0.336 14 Y C 0.887 176.795 175.900 0.014 0.000 1.036 14 Y CA -0.760 57.344 58.100 0.007 0.000 1.125 14 Y CB 1.131 39.606 38.460 0.025 0.000 1.194 14 Y HN 0.306 nan 8.280 nan 0.000 0.469 15 R N 2.849 123.412 120.500 0.104 0.000 2.484 15 R HA -0.022 4.317 4.340 -0.001 0.000 0.293 15 R C -0.300 176.040 176.300 0.065 0.000 1.023 15 R CA -0.027 56.101 56.100 0.046 0.000 1.037 15 R CB 0.229 30.522 30.300 -0.011 0.000 0.951 15 R HN 0.647 nan 8.270 nan 0.000 0.418 16 N N 5.392 124.125 118.700 0.055 0.000 2.767 16 N HA -0.009 4.731 4.740 -0.001 0.000 0.238 16 N C 0.613 176.125 175.510 0.003 0.000 1.083 16 N CA -0.206 52.892 53.050 0.081 0.000 0.964 16 N CB 0.699 39.264 38.487 0.130 0.000 1.252 16 N HN 0.612 nan 8.380 nan 0.000 0.512 17 L N 3.402 124.553 121.223 -0.120 0.000 2.083 17 L HA 0.060 4.400 4.340 -0.001 0.000 0.209 17 L C 1.282 178.012 176.870 -0.232 0.000 1.083 17 L CA 1.613 56.246 54.840 -0.345 0.000 0.752 17 L CB -0.678 41.096 42.059 -0.475 0.000 0.899 17 L HN 0.365 nan 8.230 nan 0.000 0.433 18 F N 0.330 120.301 119.950 0.035 0.000 2.095 18 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 18 F C 2.613 178.549 175.800 0.226 0.000 1.104 18 F CA 1.997 60.116 58.000 0.198 0.000 1.232 18 F CB -0.818 38.289 39.000 0.177 0.000 0.987 18 F HN 0.116 nan 8.300 nan 0.000 0.475 19 K N 0.583 121.173 120.400 0.316 0.000 2.057 19 K HA -0.181 4.139 4.320 -0.001 0.000 0.206 19 K C 1.857 178.534 176.600 0.128 0.000 1.050 19 K CA 1.692 58.097 56.287 0.197 0.000 0.935 19 K CB -0.183 32.404 32.500 0.145 0.000 0.715 19 K HN 0.289 nan 8.250 nan 0.000 0.439 20 E N -0.477 119.757 120.200 0.057 0.000 2.204 20 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 20 E C 1.120 177.844 176.600 0.206 0.000 0.990 20 E CA 0.652 57.074 56.400 0.036 0.000 0.821 20 E CB -0.004 29.642 29.700 -0.089 0.000 0.750 20 E HN 0.290 nan 8.360 nan 0.000 0.477 21 F N -0.255 119.751 119.950 0.094 0.000 2.692 21 F HA 0.262 4.789 4.527 -0.000 0.000 0.303 21 F C 1.591 177.320 175.800 -0.119 0.000 1.114 21 F CA 0.387 58.414 58.000 0.045 0.000 1.361 21 F CB 0.395 39.491 39.000 0.161 0.000 1.063 21 F HN 0.064 nan 8.300 nan 0.000 0.550 22 G N -0.997 107.841 108.800 0.064 0.000 2.176 22 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.232 22 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.232 22 G C 0.034 174.763 174.900 -0.285 0.000 0.986 22 G CA -0.563 44.456 45.100 -0.135 0.000 0.643 22 G HN 0.256 nan 8.290 nan 0.000 0.522 23 Y N 2.265 122.511 120.300 -0.089 0.000 2.336 23 Y HA 0.466 5.015 4.550 -0.001 0.000 0.331 23 Y C 1.425 177.255 175.900 -0.116 0.000 1.211 23 Y CA 0.146 58.092 58.100 -0.258 0.000 1.346 23 Y CB 0.937 39.068 38.460 -0.549 0.000 1.271 23 Y HN 0.372 nan 8.280 nan 0.000 0.538 24 S N 1.023 116.745 115.700 0.037 0.000 2.592 24 S HA 0.077 4.546 4.470 -0.001 0.000 0.271 24 S C 1.021 175.679 174.600 0.098 0.000 1.326 24 S CA -0.262 57.972 58.200 0.057 0.000 1.024 24 S CB 1.058 64.285 63.200 0.045 0.000 0.921 24 S HN 0.843 nan 8.310 nan 0.000 0.527 25 E N 2.411 122.664 120.200 0.088 0.000 2.077 25 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 25 E C 1.954 178.614 176.600 0.099 0.000 0.989 25 E CA 1.231 57.691 56.400 0.099 0.000 0.800 25 E CB -0.698 29.050 29.700 0.079 0.000 0.746 25 E HN 0.774 nan 8.360 nan 0.000 0.452 26 A N 1.486 124.356 122.820 0.084 0.000 1.902 26 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 26 A C 2.143 179.789 177.584 0.104 0.000 1.181 26 A CA 1.521 53.606 52.037 0.080 0.000 0.623 26 A CB -0.377 18.661 19.000 0.064 0.000 0.818 26 A HN 0.187 nan 8.150 nan 0.000 0.443 27 E N -0.037 120.248 120.200 0.142 0.000 2.106 27 E HA -0.116 4.233 4.350 -0.001 0.000 0.192 27 E C 1.934 178.698 176.600 0.273 0.000 0.984 27 E CA 0.896 57.432 56.400 0.226 0.000 0.806 27 E CB -0.383 29.508 29.700 0.318 0.000 0.750 27 E HN 0.741 nan 8.360 nan 0.000 0.458 28 I N 1.030 121.745 120.570 0.241 0.000 2.163 28 I HA -0.289 3.881 4.170 -0.001 0.000 0.240 28 I C 2.843 179.023 176.117 0.105 0.000 1.081 28 I CA 1.169 62.582 61.300 0.188 0.000 1.353 28 I CB -0.284 37.834 38.000 0.197 0.000 1.054 28 I HN 0.110 nan 8.210 nan 0.000 0.407 29 Q N 1.064 120.926 119.800 0.103 0.000 2.096 29 Q HA -0.309 4.031 4.340 -0.001 0.000 0.204 29 Q C 2.145 178.173 176.000 0.047 0.000 0.982 29 Q CA 2.128 57.976 55.803 0.074 0.000 0.850 29 Q CB -0.114 28.663 28.738 0.065 0.000 0.901 29 Q HN 0.522 nan 8.270 nan 0.000 0.422 30 E N -0.261 119.964 120.200 0.042 0.000 2.051 30 E HA -0.252 4.097 4.350 -0.001 0.000 0.192 30 E C 2.148 178.732 176.600 -0.027 0.000 0.991 30 E CA 1.016 57.425 56.400 0.016 0.000 0.799 30 E CB -0.018 29.696 29.700 0.023 0.000 0.748 30 E HN 0.103 nan 8.360 nan 0.000 0.449 31 R N 0.309 120.757 120.500 -0.087 0.000 2.081 31 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 31 R C 2.175 178.416 176.300 -0.098 0.000 1.131 31 R CA 1.284 57.254 56.100 -0.218 0.000 0.960 31 R CB -0.768 29.221 30.300 -0.518 0.000 0.856 31 R HN 0.129 nan 8.270 nan 0.000 0.436 32 V N 0.833 120.740 119.914 -0.011 0.000 2.261 32 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 32 V C 2.366 178.523 176.094 0.106 0.000 1.047 32 V CA 2.243 64.593 62.300 0.082 0.000 1.015 32 V CB -0.544 31.344 31.823 0.109 0.000 0.642 32 V HN 0.407 nan 8.190 nan 0.000 0.446 33 K N 0.030 120.475 120.400 0.075 0.000 2.057 33 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 33 K C 1.817 178.501 176.600 0.141 0.000 1.049 33 K CA 2.072 58.423 56.287 0.107 0.000 0.931 33 K CB -0.313 32.221 32.500 0.057 0.000 0.714 33 K HN 0.414 nan 8.250 nan 0.000 0.440 34 D N 0.062 120.496 120.400 0.056 0.000 2.123 34 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 34 D C 1.782 178.088 176.300 0.009 0.000 0.992 34 D CA 1.681 55.690 54.000 0.015 0.000 0.833 34 D CB -0.477 40.293 40.800 -0.050 0.000 0.954 34 D HN 0.310 nan 8.370 nan 0.000 0.455 35 T N 0.353 114.924 114.554 0.028 0.000 2.708 35 T HA -0.167 4.182 4.350 -0.001 0.000 0.266 35 T C 1.661 176.415 174.700 0.089 0.000 1.037 35 T CA 0.929 63.039 62.100 0.017 0.000 1.146 35 T CB -0.403 68.535 68.868 0.117 0.000 0.865 35 T HN 0.359 nan 8.240 nan 0.000 0.435 36 W N 2.446 123.755 121.300 0.016 0.000 2.317 36 W HA -0.197 4.463 4.660 -0.001 0.000 0.318 36 W C 1.878 178.454 176.519 0.094 0.000 1.227 36 W CA 1.545 58.920 57.345 0.051 0.000 1.269 36 W CB -0.246 29.193 29.460 -0.036 0.000 1.155 36 W HN 0.225 nan 8.180 nan 0.000 0.484 37 E N 0.380 120.636 120.200 0.093 0.000 2.110 37 E HA -0.242 4.107 4.350 -0.001 0.000 0.193 37 E C 2.063 178.597 176.600 -0.110 0.000 0.988 37 E CA 1.528 57.918 56.400 -0.016 0.000 0.804 37 E CB -0.773 28.974 29.700 0.079 0.000 0.745 37 E HN 0.587 nan 8.360 nan 0.000 0.458 38 Q N -0.288 119.450 119.800 -0.103 0.000 2.226 38 Q HA -0.118 4.221 4.340 -0.001 0.000 0.204 38 Q C 1.883 177.758 176.000 -0.208 0.000 0.975 38 Q CA 0.734 56.449 55.803 -0.147 0.000 0.866 38 Q CB 0.083 28.726 28.738 -0.159 0.000 0.915 38 Q HN 0.126 nan 8.270 nan 0.000 0.440 39 L N -2.088 118.991 121.223 -0.240 0.000 2.221 39 L HA 0.031 4.370 4.340 -0.001 0.000 0.202 39 L C 1.305 177.810 176.870 -0.608 0.000 1.074 39 L CA 1.467 56.085 54.840 -0.371 0.000 0.795 39 L CB 0.009 41.891 42.059 -0.295 0.000 0.960 39 L HN 0.112 nan 8.230 nan 0.000 0.458 40 F N -1.322 118.249 119.950 -0.631 0.000 2.704 40 F HA 0.379 4.906 4.527 -0.001 0.000 0.304 40 F C 1.509 177.111 175.800 -0.330 0.000 1.094 40 F CA -0.048 57.583 58.000 -0.615 0.000 1.275 40 F CB -0.024 38.154 39.000 -1.371 0.000 1.073 40 F HN 0.004 nan 8.300 nan 0.000 0.586 41 G N -0.108 108.595 108.800 -0.161 0.000 2.702 41 G HA2 0.345 4.304 3.960 -0.001 0.000 0.254 41 G HA3 0.345 4.304 3.960 -0.001 0.000 0.254 41 G C -1.392 173.445 174.900 -0.104 0.000 1.380 41 G CA -0.568 44.491 45.100 -0.069 0.000 1.042 41 G HN 0.174 nan 8.290 nan 0.000 0.557 42 D N -1.689 118.671 120.400 -0.066 0.000 2.412 42 D HA 0.457 5.097 4.640 -0.001 0.000 0.224 42 D C -0.755 175.504 176.300 -0.069 0.000 1.093 42 D CA -0.589 53.364 54.000 -0.078 0.000 0.850 42 D CB 1.159 41.929 40.800 -0.050 0.000 1.046 42 D HN 0.262 nan 8.370 nan 0.000 0.507 43 N N 2.237 120.882 118.700 -0.092 0.000 3.111 43 N HA 0.115 4.854 4.740 -0.001 0.000 0.200 43 N C -2.253 173.204 175.510 -0.088 0.000 1.464 43 N CA -0.907 52.094 53.050 -0.082 0.000 0.758 43 N CB 1.380 39.809 38.487 -0.096 0.000 1.548 43 N HN 0.176 nan 8.380 nan 0.000 0.595 44 P HA -0.078 nan 4.420 nan 0.000 0.226 44 P C 0.372 177.667 177.300 -0.009 0.000 1.153 44 P CA 0.982 64.066 63.100 -0.026 0.000 0.777 44 P CB 0.496 32.198 31.700 0.003 0.000 0.794 45 E N -0.946 119.239 120.200 -0.025 0.000 2.427 45 E HA 0.001 4.350 4.350 -0.001 0.000 0.196 45 E C 1.336 177.919 176.600 -0.029 0.000 1.028 45 E CA 0.894 57.283 56.400 -0.017 0.000 0.864 45 E CB -0.200 29.486 29.700 -0.023 0.000 0.813 45 E HN 0.215 nan 8.360 nan 0.000 0.514 46 T N -0.296 114.221 114.554 -0.060 0.000 3.029 46 T HA 0.027 4.376 4.350 -0.001 0.000 0.256 46 T C 0.384 175.005 174.700 -0.132 0.000 0.914 46 T CA -0.286 61.758 62.100 -0.093 0.000 0.880 46 T CB 0.585 69.383 68.868 -0.116 0.000 1.246 46 T HN 0.128 nan 8.240 nan 0.000 0.523 47 K N 2.346 122.647 120.400 -0.164 0.000 2.258 47 K HA 0.318 4.637 4.320 -0.001 0.000 0.264 47 K C 0.788 177.219 176.600 -0.281 0.000 1.007 47 K CA -0.072 56.038 56.287 -0.295 0.000 0.941 47 K CB 0.547 32.810 32.500 -0.395 0.000 0.966 47 K HN 0.423 nan 8.250 nan 0.000 0.480 48 I N -2.285 118.042 120.570 -0.405 0.000 4.655 48 I HA 0.240 4.409 4.170 -0.001 0.000 0.333 48 I C -0.582 175.324 176.117 -0.353 0.000 1.312 48 I CA -0.739 60.438 61.300 -0.205 0.000 1.270 48 I CB 0.346 38.303 38.000 -0.071 0.000 1.318 48 I HN 0.572 nan 8.210 nan 0.000 0.456 49 Y N 2.162 121.936 120.300 -0.877 0.000 2.360 49 Y HA 0.650 5.200 4.550 -0.001 0.000 0.337 49 Y C -1.678 173.642 175.900 -0.968 0.000 1.039 49 Y CA -1.030 56.582 58.100 -0.814 0.000 1.109 49 Y CB 1.063 38.918 38.460 -1.008 0.000 1.201 49 Y HN 0.027 nan 8.280 nan 0.000 0.458 50 Y N 3.898 123.432 120.300 -1.277 0.000 2.346 50 Y HA 0.334 4.883 4.550 -0.001 0.000 0.332 50 Y C -0.264 174.876 175.900 -1.267 0.000 0.985 50 Y CA -1.046 56.374 58.100 -1.134 0.000 1.112 50 Y CB 1.709 39.575 38.460 -0.989 0.000 1.170 50 Y HN 0.616 nan 8.280 nan 0.000 0.447 51 E N 1.949 121.722 120.200 -0.710 0.000 2.266 51 E HA 0.659 5.009 4.350 -0.001 0.000 0.277 51 E C -1.430 175.074 176.600 -0.160 0.000 1.018 51 E CA -0.573 55.593 56.400 -0.391 0.000 0.840 51 E CB 1.193 30.802 29.700 -0.152 0.000 1.082 51 E HN 0.411 nan 8.360 nan 0.000 0.395 52 V N 4.270 124.174 119.914 -0.016 0.000 2.482 52 V HA 0.506 4.626 4.120 -0.001 0.000 0.295 52 V C 0.590 176.750 176.094 0.111 0.000 1.026 52 V CA 0.110 62.464 62.300 0.090 0.000 0.856 52 V CB 0.823 32.789 31.823 0.238 0.000 1.001 52 V HN 1.040 nan 8.190 nan 0.000 0.424 53 G N 5.032 113.882 108.800 0.083 0.000 2.574 53 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.282 53 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.282 53 G C 0.245 175.190 174.900 0.075 0.000 1.257 53 G CA 0.689 45.834 45.100 0.075 0.000 0.956 53 G HN 0.655 nan 8.290 nan 0.000 0.560 54 D N 0.999 121.444 120.400 0.074 0.000 2.360 54 D HA 0.222 4.862 4.640 -0.001 0.000 0.210 54 D C 1.463 177.816 176.300 0.088 0.000 1.047 54 D CA 1.380 55.421 54.000 0.068 0.000 0.854 54 D CB 0.211 41.040 40.800 0.048 0.000 0.936 54 D HN 0.583 nan 8.370 nan 0.000 0.514 55 D N -0.944 119.527 120.400 0.119 0.000 2.530 55 D HA 0.083 4.722 4.640 -0.001 0.000 0.253 55 D C 0.167 176.601 176.300 0.224 0.000 1.338 55 D CA -0.125 53.966 54.000 0.152 0.000 0.806 55 D CB -0.123 40.755 40.800 0.131 0.000 1.160 55 D HN 0.051 nan 8.370 nan 0.000 0.514 56 L N -0.254 121.111 121.223 0.236 0.000 2.309 56 L HA 0.920 5.259 4.340 -0.001 0.000 0.261 56 L C 0.150 177.199 176.870 0.298 0.000 1.021 56 L CA -0.765 54.277 54.840 0.336 0.000 0.823 56 L CB 2.512 44.807 42.059 0.393 0.000 1.366 56 L HN 0.130 nan 8.230 nan 0.000 0.423 57 G N 0.269 109.273 108.800 0.339 0.000 2.519 57 G HA2 0.548 4.508 3.960 -0.001 0.000 0.292 57 G HA3 0.548 4.508 3.960 -0.001 0.000 0.292 57 G C -2.339 172.577 174.900 0.027 0.000 1.507 57 G CA -0.481 44.660 45.100 0.068 0.000 0.806 57 G HN 0.607 nan 8.290 nan 0.000 0.523 58 Y N -1.386 118.778 120.300 -0.227 0.000 2.638 58 Y HA 0.819 5.369 4.550 -0.001 0.000 0.335 58 Y C -1.560 174.267 175.900 -0.123 0.000 1.155 58 Y CA -1.765 56.125 58.100 -0.351 0.000 1.046 58 Y CB 1.199 39.036 38.460 -1.037 0.000 1.303 58 Y HN 0.485 nan 8.280 nan 0.000 0.460 59 L N 2.828 124.129 121.223 0.130 0.000 2.289 59 L HA 0.508 4.848 4.340 -0.001 0.000 0.285 59 L C -0.807 176.124 176.870 0.100 0.000 1.049 59 L CA -0.513 54.401 54.840 0.124 0.000 0.804 59 L CB 1.443 43.605 42.059 0.172 0.000 1.195 59 L HN 0.688 nan 8.230 nan 0.000 0.428 60 L N 3.574 124.875 121.223 0.130 0.000 2.272 60 L HA 0.381 4.721 4.340 -0.001 0.000 0.289 60 L C -0.222 176.471 176.870 -0.293 0.000 1.032 60 L CA -0.170 54.659 54.840 -0.018 0.000 0.810 60 L CB 1.097 43.214 42.059 0.096 0.000 1.205 60 L HN 0.477 nan 8.230 nan 0.000 0.422 61 D N 2.786 122.829 120.400 -0.596 0.000 2.348 61 D HA -0.023 4.617 4.640 -0.001 0.000 0.259 61 D C 1.154 177.347 176.300 -0.178 0.000 1.296 61 D CA 0.514 54.103 54.000 -0.685 0.000 0.931 61 D CB 1.071 41.540 40.800 -0.551 0.000 1.067 61 D HN 0.779 nan 8.370 nan 0.000 0.503 62 T N 0.418 114.974 114.554 0.004 0.000 2.881 62 T HA -0.062 4.288 4.350 -0.001 0.000 0.270 62 T C 1.833 176.575 174.700 0.069 0.000 1.068 62 T CA 0.889 63.027 62.100 0.063 0.000 1.131 62 T CB -0.106 68.845 68.868 0.138 0.000 0.871 62 T HN 0.329 nan 8.240 nan 0.000 0.479 63 G N 1.271 110.143 108.800 0.120 0.000 2.408 63 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.215 63 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.215 63 G C 1.614 176.561 174.900 0.079 0.000 1.156 63 G CA 0.134 45.310 45.100 0.127 0.000 0.793 63 G HN 0.523 nan 8.290 nan 0.000 0.535 64 N N 0.231 118.961 118.700 0.049 0.000 2.236 64 N HA 0.141 4.880 4.740 -0.001 0.000 0.196 64 N C 0.395 175.889 175.510 -0.027 0.000 1.114 64 N CA -0.056 53.011 53.050 0.027 0.000 0.859 64 N CB 0.813 39.330 38.487 0.051 0.000 0.982 64 N HN 0.177 nan 8.380 nan 0.000 0.493 65 L N 1.701 122.893 121.223 -0.052 0.000 3.678 65 L HA -0.259 4.081 4.340 -0.001 0.000 0.425 65 L C -0.739 176.054 176.870 -0.128 0.000 1.240 65 L CA 0.660 55.448 54.840 -0.086 0.000 0.876 65 L CB -1.857 40.165 42.059 -0.061 0.000 1.766 65 L HN 0.308 nan 8.230 nan 0.000 0.917 66 D N -2.082 118.218 120.400 -0.167 0.000 2.636 66 D HA 0.705 5.345 4.640 -0.001 0.000 0.275 66 D C -0.364 175.775 176.300 -0.268 0.000 1.130 66 D CA -0.652 53.222 54.000 -0.210 0.000 1.031 66 D CB 1.749 42.417 40.800 -0.221 0.000 1.451 66 D HN -0.172 nan 8.370 nan 0.000 0.505 67 V N 0.186 119.933 119.914 -0.279 0.000 2.384 67 V HA 0.543 4.662 4.120 -0.001 0.000 0.287 67 V C 0.058 176.044 176.094 -0.180 0.000 1.020 67 V CA -0.670 61.448 62.300 -0.303 0.000 0.850 67 V CB 0.990 32.488 31.823 -0.542 0.000 0.987 67 V HN 0.393 nan 8.190 nan 0.000 0.436 68 R N 1.688 122.113 120.500 -0.126 0.000 2.589 68 R HA 0.439 4.778 4.340 -0.001 0.000 0.293 68 R C 1.406 177.760 176.300 0.090 0.000 0.963 68 R CA -0.073 56.028 56.100 0.001 0.000 0.905 68 R CB 1.848 32.190 30.300 0.070 0.000 1.144 68 R HN 0.889 nan 8.270 nan 0.000 0.459 69 T N -1.891 112.773 114.554 0.183 0.000 2.833 69 T HA -0.202 4.148 4.350 -0.001 0.000 0.269 69 T C 1.465 176.083 174.700 -0.137 0.000 1.054 69 T CA 1.345 63.550 62.100 0.175 0.000 1.135 69 T CB -0.087 68.979 68.868 0.329 0.000 0.869 69 T HN 0.720 nan 8.240 nan 0.000 0.466 70 E N 1.725 121.843 120.200 -0.137 0.000 2.049 70 E HA -0.144 4.206 4.350 -0.001 0.000 0.198 70 E C 2.444 178.724 176.600 -0.535 0.000 1.007 70 E CA 1.628 57.761 56.400 -0.445 0.000 0.809 70 E CB -0.912 28.650 29.700 -0.229 0.000 0.749 70 E HN 0.631 nan 8.360 nan 0.000 0.450 71 G N 0.584 109.362 108.800 -0.037 0.000 2.394 71 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 71 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 71 G C 1.552 176.554 174.900 0.170 0.000 1.165 71 G CA 0.786 46.026 45.100 0.234 0.000 0.784 71 G HN 0.150 nan 8.290 nan 0.000 0.535 72 M N 2.152 121.823 119.600 0.118 0.000 2.086 72 M HA -0.082 4.397 4.480 -0.001 0.000 0.261 72 M C 2.982 179.413 176.300 0.219 0.000 1.067 72 M CA 1.819 57.259 55.300 0.234 0.000 1.116 72 M CB -1.381 31.450 32.600 0.385 0.000 1.348 72 M HN 0.428 nan 8.290 nan 0.000 0.407 73 S N -0.170 115.444 115.700 -0.143 0.000 2.383 73 S HA -0.148 4.321 4.470 -0.001 0.000 0.227 73 S C 2.040 176.752 174.600 0.187 0.000 1.026 73 S CA 0.836 58.868 58.200 -0.279 0.000 0.981 73 S CB -0.797 61.826 63.200 -0.962 0.000 0.818 73 S HN 0.305 nan 8.310 nan 0.000 0.472 74 Y N 2.697 123.021 120.300 0.040 0.000 2.097 74 Y HA 0.045 4.595 4.550 -0.001 0.000 0.282 74 Y C 3.047 179.123 175.900 0.294 0.000 1.152 74 Y CA 0.422 58.653 58.100 0.219 0.000 1.136 74 Y CB -1.513 37.016 38.460 0.115 0.000 0.975 74 Y HN 0.401 nan 8.280 nan 0.000 0.498 75 G N -0.716 108.336 108.800 0.419 0.000 2.440 75 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 75 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 75 G C 1.787 176.893 174.900 0.343 0.000 1.154 75 G CA 1.192 46.543 45.100 0.419 0.000 0.767 75 G HN 0.329 nan 8.290 nan 0.000 0.552 76 M N -0.721 119.026 119.600 0.244 0.000 2.117 76 M HA 0.025 4.505 4.480 -0.001 0.000 0.262 76 M C 2.524 179.052 176.300 0.379 0.000 1.065 76 M CA 1.506 56.838 55.300 0.053 0.000 1.114 76 M CB -0.227 32.216 32.600 -0.263 0.000 1.361 76 M HN 0.307 nan 8.290 nan 0.000 0.408 77 M N 0.495 120.383 119.600 0.480 0.000 2.080 77 M HA -0.180 4.300 4.480 -0.001 0.000 0.260 77 M C 2.002 178.583 176.300 0.467 0.000 1.068 77 M CA 2.020 57.672 55.300 0.587 0.000 1.109 77 M CB -0.348 32.746 32.600 0.824 0.000 1.342 77 M HN 0.178 nan 8.290 nan 0.000 0.405 78 M N -0.520 119.329 119.600 0.416 0.000 2.073 78 M HA -0.211 4.268 4.480 -0.001 0.000 0.258 78 M C 2.201 178.600 176.300 0.165 0.000 1.070 78 M CA 2.162 57.607 55.300 0.242 0.000 1.103 78 M CB -0.846 31.887 32.600 0.221 0.000 1.321 78 M HN 0.464 nan 8.290 nan 0.000 0.405 79 A N -0.692 122.266 122.820 0.231 0.000 1.902 79 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 79 A C 2.313 180.040 177.584 0.237 0.000 1.181 79 A CA 1.864 54.018 52.037 0.196 0.000 0.623 79 A CB -1.122 18.077 19.000 0.331 0.000 0.818 79 A HN 0.355 nan 8.150 nan 0.000 0.443 80 V N -0.199 119.936 119.914 0.368 0.000 2.427 80 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 80 V C 2.426 178.404 176.094 -0.193 0.000 1.051 80 V CA 2.251 64.574 62.300 0.038 0.000 1.048 80 V CB -0.551 31.166 31.823 -0.176 0.000 0.666 80 V HN 0.587 nan 8.190 nan 0.000 0.456 81 Q N -0.821 118.982 119.800 0.005 0.000 2.170 81 Q HA -0.079 4.260 4.340 -0.001 0.000 0.203 81 Q C 1.883 177.820 176.000 -0.105 0.000 0.976 81 Q CA 1.250 57.077 55.803 0.039 0.000 0.858 81 Q CB -0.275 28.509 28.738 0.077 0.000 0.907 81 Q HN 0.508 nan 8.270 nan 0.000 0.433 82 M N 0.028 119.483 119.600 -0.243 0.000 2.495 82 M HA 0.033 4.513 4.480 -0.001 0.000 0.237 82 M C -0.205 175.888 176.300 -0.345 0.000 1.131 82 M CA 0.225 55.262 55.300 -0.438 0.000 1.032 82 M CB -0.386 31.605 32.600 -1.016 0.000 1.513 82 M HN 0.050 nan 8.290 nan 0.000 0.488 83 D N 2.267 122.552 120.400 -0.192 0.000 2.705 83 D HA -0.166 4.474 4.640 -0.001 0.000 0.240 83 D C -0.578 175.722 176.300 0.000 0.000 1.137 83 D CA 0.445 54.446 54.000 0.002 0.000 0.677 83 D CB -0.205 40.535 40.800 -0.100 0.000 1.049 83 D HN 0.154 nan 8.370 nan 0.000 0.427 84 R N 1.187 121.697 120.500 0.016 0.000 2.587 84 R HA 0.181 4.521 4.340 -0.001 0.000 0.283 84 R C 1.413 177.593 176.300 -0.200 0.000 1.472 84 R CA -0.469 55.556 56.100 -0.125 0.000 1.578 84 R CB 0.698 30.916 30.300 -0.137 0.000 1.130 84 R HN 0.277 nan 8.270 nan 0.000 0.602 85 K N 1.419 121.368 120.400 -0.752 0.000 2.103 85 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 85 K C 1.119 177.511 176.600 -0.347 0.000 1.048 85 K CA 2.132 57.715 56.287 -1.174 0.000 0.930 85 K CB 0.343 31.836 32.500 -1.678 0.000 0.716 85 K HN 0.402 nan 8.250 nan 0.000 0.444 86 D N 1.033 121.300 120.400 -0.221 0.000 2.097 86 D HA -0.218 4.421 4.640 -0.001 0.000 0.195 86 D C 1.873 178.229 176.300 0.093 0.000 0.989 86 D CA 1.115 55.086 54.000 -0.049 0.000 0.827 86 D CB -0.348 40.430 40.800 -0.037 0.000 0.966 86 D HN 0.188 nan 8.370 nan 0.000 0.456 87 I N 0.260 120.892 120.570 0.103 0.000 2.202 87 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 87 I C 2.572 178.840 176.117 0.251 0.000 1.091 87 I CA 0.484 61.867 61.300 0.138 0.000 1.368 87 I CB -1.358 36.644 38.000 0.003 0.000 1.058 87 I HN -0.056 nan 8.210 nan 0.000 0.410 88 F N 2.432 122.464 119.950 0.137 0.000 2.065 88 F HA -0.306 4.220 4.527 -0.001 0.000 0.298 88 F C 2.256 178.286 175.800 0.383 0.000 1.112 88 F CA 2.039 60.196 58.000 0.261 0.000 1.212 88 F CB -0.112 39.057 39.000 0.281 0.000 0.975 88 F HN 0.099 nan 8.300 nan 0.000 0.476 89 D N -0.256 120.537 120.400 0.655 0.000 2.144 89 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 89 D C 2.391 179.045 176.300 0.590 0.000 0.978 89 D CA 0.988 55.424 54.000 0.726 0.000 0.833 89 D CB -0.290 40.720 40.800 0.351 0.000 0.961 89 D HN 0.324 nan 8.370 nan 0.000 0.470 90 R N 0.010 120.760 120.500 0.416 0.000 2.070 90 R HA -0.116 4.224 4.340 -0.001 0.000 0.233 90 R C 2.112 178.674 176.300 0.437 0.000 1.137 90 R CA 0.823 57.160 56.100 0.395 0.000 0.945 90 R CB -0.245 30.276 30.300 0.369 0.000 0.845 90 R HN 0.149 nan 8.270 nan 0.000 0.430 91 I N 0.045 120.865 120.570 0.418 0.000 2.142 91 I HA -0.302 3.867 4.170 -0.001 0.000 0.240 91 I C 2.239 178.613 176.117 0.428 0.000 1.078 91 I CA 1.005 62.540 61.300 0.392 0.000 1.343 91 I CB -1.224 36.960 38.000 0.306 0.000 1.046 91 I HN 0.385 nan 8.210 nan 0.000 0.405 92 W N 1.428 122.827 121.300 0.165 0.000 2.363 92 W HA -0.293 4.366 4.660 -0.001 0.000 0.296 92 W C 2.337 178.946 176.519 0.149 0.000 1.212 92 W CA 1.476 58.884 57.345 0.104 0.000 1.260 92 W CB -0.228 29.316 29.460 0.140 0.000 1.131 92 W HN 0.235 nan 8.180 nan 0.000 0.530 93 N N 0.077 118.909 118.700 0.220 0.000 2.120 93 N HA -0.248 4.491 4.740 -0.001 0.000 0.188 93 N C 1.534 177.083 175.510 0.063 0.000 1.024 93 N CA 2.135 55.216 53.050 0.051 0.000 0.852 93 N CB -1.310 37.387 38.487 0.350 0.000 1.003 93 N HN 0.309 nan 8.380 nan 0.000 0.424 94 W N 0.996 122.332 121.300 0.060 0.000 2.358 94 W HA -0.153 4.506 4.660 -0.001 0.000 0.303 94 W C 2.194 178.713 176.519 -0.000 0.000 1.208 94 W CA 1.976 59.360 57.345 0.065 0.000 1.274 94 W CB -0.559 29.005 29.460 0.172 0.000 1.138 94 W HN -0.024 nan 8.180 nan 0.000 0.515 95 T N 0.743 115.516 114.554 0.365 0.000 2.652 95 T HA -0.281 4.068 4.350 -0.001 0.000 0.267 95 T C 1.815 176.505 174.700 -0.017 0.000 1.039 95 T CA 1.884 64.112 62.100 0.212 0.000 1.153 95 T CB -0.488 68.406 68.868 0.043 0.000 0.863 95 T HN -0.009 nan 8.240 nan 0.000 0.428 96 M N 0.865 120.240 119.600 -0.376 0.000 2.117 96 M HA -0.012 4.467 4.480 -0.001 0.000 0.262 96 M C 2.226 178.385 176.300 -0.235 0.000 1.065 96 M CA 1.489 56.532 55.300 -0.428 0.000 1.114 96 M CB -0.905 31.199 32.600 -0.825 0.000 1.361 96 M HN 0.205 nan 8.290 nan 0.000 0.408 97 K N 0.110 120.368 120.400 -0.238 0.000 2.001 97 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 97 K C 1.440 177.879 176.600 -0.268 0.000 1.048 97 K CA 1.787 57.928 56.287 -0.242 0.000 0.932 97 K CB 0.090 32.431 32.500 -0.265 0.000 0.715 97 K HN 0.414 nan 8.250 nan 0.000 0.437 98 N N -1.180 117.307 118.700 -0.354 0.000 2.414 98 N HA 0.094 4.834 4.740 -0.001 0.000 0.177 98 N C 1.438 176.847 175.510 -0.170 0.000 1.062 98 N CA 0.397 53.198 53.050 -0.416 0.000 0.890 98 N CB 0.393 38.281 38.487 -0.998 0.000 1.070 98 N HN 0.092 nan 8.380 nan 0.000 0.454 99 M N -0.746 118.862 119.600 0.014 0.000 2.657 99 M HA 0.114 4.593 4.480 -0.001 0.000 0.262 99 M C -0.013 176.342 176.300 0.091 0.000 1.213 99 M CA 0.040 55.442 55.300 0.170 0.000 1.182 99 M CB 0.095 32.944 32.600 0.415 0.000 1.303 99 M HN 0.053 nan 8.290 nan 0.000 0.501 100 Y N 2.560 122.799 120.300 -0.102 0.000 2.620 100 Y HA 0.128 4.677 4.550 -0.001 0.000 0.330 100 Y C -0.346 175.313 175.900 -0.401 0.000 1.186 100 Y CA 0.357 58.170 58.100 -0.478 0.000 1.467 100 Y CB 0.302 38.455 38.460 -0.512 0.000 1.262 100 Y HN 0.075 nan 8.280 nan 0.000 0.550 101 M N 5.845 124.812 119.600 -1.056 0.000 2.268 101 M HA 0.210 4.689 4.480 -0.001 0.000 0.344 101 M C 0.645 176.394 176.300 -0.918 0.000 1.106 101 M CA -0.290 54.503 55.300 -0.845 0.000 1.010 101 M CB 1.675 33.881 32.600 -0.658 0.000 1.649 101 M HN 0.777 nan 8.290 nan 0.000 0.443 102 T N -1.712 112.475 114.554 -0.612 0.000 3.010 102 T HA 0.331 4.681 4.350 -0.001 0.000 0.257 102 T C 0.241 174.753 174.700 -0.314 0.000 1.020 102 T CA -0.113 61.746 62.100 -0.402 0.000 0.938 102 T CB 0.201 68.934 68.868 -0.225 0.000 1.049 102 T HN 0.618 nan 8.240 nan 0.000 0.522 103 E N 0.350 120.307 120.200 -0.405 0.000 2.336 103 E HA 0.653 5.003 4.350 -0.001 0.000 0.267 103 E C 0.211 176.717 176.600 -0.157 0.000 0.906 103 E CA -0.423 55.835 56.400 -0.238 0.000 0.781 103 E CB 1.778 31.399 29.700 -0.131 0.000 1.261 103 E HN 0.451 nan 8.360 nan 0.000 0.436 104 G N -0.441 108.421 108.800 0.104 0.000 2.757 104 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.638 104 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.638 104 G C 0.466 175.393 174.900 0.046 0.000 1.344 104 G CA -0.396 44.840 45.100 0.226 0.000 0.855 104 G HN 0.576 nan 8.290 nan 0.000 0.537 105 V N -0.006 119.909 119.914 0.001 0.000 2.720 105 V HA -0.057 4.063 4.120 -0.001 0.000 0.256 105 V C 1.908 177.896 176.094 -0.176 0.000 1.082 105 V CA 2.998 65.210 62.300 -0.147 0.000 1.101 105 V CB -0.622 31.072 31.823 -0.216 0.000 0.693 105 V HN 0.695 nan 8.190 nan 0.000 0.479 106 H N -0.355 118.791 119.070 0.125 0.000 2.487 106 H HA 0.567 5.123 4.556 -0.001 0.000 0.290 106 H C 0.880 176.157 175.328 -0.084 0.000 1.081 106 H CA 0.096 56.238 56.048 0.156 0.000 1.116 106 H CB 0.082 30.012 29.762 0.279 0.000 1.560 106 H HN 0.486 nan 8.280 nan 0.000 0.548 107 A N 0.635 123.378 122.820 -0.128 0.000 2.565 107 A HA 0.331 4.651 4.320 -0.001 0.000 0.237 107 A C 1.644 178.979 177.584 -0.415 0.000 1.053 107 A CA 1.024 52.867 52.037 -0.323 0.000 0.755 107 A CB -0.481 18.366 19.000 -0.255 0.000 0.980 107 A HN 0.721 nan 8.150 nan 0.000 0.506 108 G N 0.426 108.865 108.800 -0.600 0.000 2.213 108 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.236 108 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.236 108 G C 0.058 174.720 174.900 -0.398 0.000 0.991 108 G CA 0.576 45.413 45.100 -0.439 0.000 0.629 108 G HN 0.841 nan 8.290 nan 0.000 0.517 109 Y N -0.611 119.512 120.300 -0.295 0.000 2.654 109 Y HA 0.807 5.357 4.550 -0.001 0.000 0.328 109 Y C 0.255 175.903 175.900 -0.419 0.000 1.174 109 Y CA -2.009 56.001 58.100 -0.149 0.000 1.293 109 Y CB 0.571 39.065 38.460 0.057 0.000 1.464 109 Y HN 0.010 nan 8.280 nan 0.000 0.559 110 F N 0.291 120.424 119.950 0.305 0.000 2.449 110 F HA 0.634 5.160 4.527 -0.001 0.000 0.342 110 F C 0.224 176.140 175.800 0.194 0.000 1.127 110 F CA -1.313 56.819 58.000 0.221 0.000 0.975 110 F CB 1.015 40.222 39.000 0.345 0.000 1.146 110 F HN 0.470 nan 8.300 nan 0.000 0.444 111 A N 4.856 127.817 122.820 0.234 0.000 2.548 111 A HA -0.019 4.301 4.320 -0.001 0.000 0.247 111 A C 1.099 178.836 177.584 0.254 0.000 1.067 111 A CA -0.357 51.801 52.037 0.202 0.000 0.757 111 A CB -0.034 19.017 19.000 0.085 0.000 0.996 111 A HN 1.093 nan 8.150 nan 0.000 0.504 112 W N 2.471 123.849 121.300 0.130 0.000 2.436 112 W HA 0.104 4.764 4.660 -0.001 0.000 0.284 112 W C 0.128 176.711 176.519 0.107 0.000 1.225 112 W CA 0.857 58.265 57.345 0.105 0.000 1.271 112 W CB -0.486 28.988 29.460 0.023 0.000 1.114 112 W HN 0.649 nan 8.180 nan 0.000 0.559 113 S N 0.492 115.693 115.700 -0.833 0.000 2.594 113 S HA 0.563 5.033 4.470 -0.001 0.000 0.296 113 S C -1.079 173.286 174.600 -0.391 0.000 1.124 113 S CA -0.414 57.256 58.200 -0.883 0.000 1.011 113 S CB 0.910 63.090 63.200 -1.700 0.000 1.016 113 S HN 0.133 nan 8.310 nan 0.000 0.485 114 C N 3.702 122.894 119.300 -0.180 0.000 2.779 114 C HA 0.640 5.100 4.460 -0.001 0.000 0.314 114 C C -0.213 174.746 174.990 -0.053 0.000 1.231 114 C CA -0.864 58.137 59.018 -0.029 0.000 1.652 114 C CB 1.888 29.749 27.740 0.201 0.000 2.198 114 C HN 0.819 nan 8.230 nan 0.000 0.483 115 Q N 1.312 121.093 119.800 -0.030 0.000 2.417 115 Q HA 0.177 4.517 4.340 -0.001 0.000 0.241 115 Q C -1.573 174.408 176.000 -0.031 0.000 1.008 115 Q CA -1.413 54.356 55.803 -0.057 0.000 0.901 115 Q CB 0.308 29.017 28.738 -0.048 0.000 1.259 115 Q HN 0.412 nan 8.270 nan 0.000 0.489 116 P HA -0.163 nan 4.420 nan 0.000 0.221 116 P C 0.305 177.603 177.300 -0.003 0.000 1.145 116 P CA 1.385 64.328 63.100 -0.261 0.000 0.795 116 P CB 0.185 31.730 31.700 -0.259 0.000 0.775 117 D N -2.094 118.316 120.400 0.016 0.000 2.349 117 D HA 0.080 4.719 4.640 -0.001 0.000 0.224 117 D C 1.437 177.703 176.300 -0.056 0.000 1.029 117 D CA 0.674 54.684 54.000 0.018 0.000 0.879 117 D CB -0.835 39.957 40.800 -0.013 0.000 0.906 117 D HN 0.227 nan 8.370 nan 0.000 0.528 118 G N -0.783 107.988 108.800 -0.049 0.000 2.195 118 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.224 118 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.224 118 G C 0.370 175.157 174.900 -0.188 0.000 0.990 118 G CA 0.111 44.994 45.100 -0.361 0.000 0.639 118 G HN 0.430 nan 8.290 nan 0.000 0.514 119 T N 2.404 116.910 114.554 -0.079 0.000 2.888 119 T HA 0.392 4.742 4.350 -0.001 0.000 0.301 119 T C 0.609 175.302 174.700 -0.012 0.000 1.001 119 T CA 0.250 62.325 62.100 -0.041 0.000 1.147 119 T CB 1.003 69.856 68.868 -0.025 0.000 0.931 119 T HN 0.350 nan 8.240 nan 0.000 0.541 120 K N 3.336 123.753 120.400 0.028 0.000 2.368 120 K HA 0.115 4.435 4.320 -0.001 0.000 0.282 120 K C 0.939 177.572 176.600 0.055 0.000 1.035 120 K CA -0.444 55.884 56.287 0.069 0.000 0.973 120 K CB 0.422 33.033 32.500 0.186 0.000 0.957 120 K HN 0.417 nan 8.250 nan 0.000 0.474 121 N N 0.533 119.215 118.700 -0.029 0.000 2.422 121 N HA -0.053 4.687 4.740 -0.001 0.000 0.181 121 N C -0.010 175.508 175.510 0.012 0.000 1.080 121 N CA 0.466 53.483 53.050 -0.055 0.000 0.893 121 N CB 0.529 38.913 38.487 -0.171 0.000 0.973 121 N HN 0.471 nan 8.380 nan 0.000 0.456 122 S N -1.398 114.354 115.700 0.088 0.000 2.567 122 S HA 0.309 4.778 4.470 -0.001 0.000 0.270 122 S C -1.510 173.355 174.600 0.441 0.000 1.152 122 S CA -0.594 57.739 58.200 0.222 0.000 0.835 122 S CB 0.089 63.464 63.200 0.291 0.000 1.115 122 S HN 0.083 nan 8.310 nan 0.000 0.459 123 W N 2.356 123.733 121.300 0.128 0.000 3.223 123 W HA 0.432 5.092 4.660 -0.001 0.000 0.389 123 W C 1.099 177.761 176.519 0.238 0.000 1.118 123 W CA -0.701 56.734 57.345 0.150 0.000 1.902 123 W CB -0.182 29.351 29.460 0.121 0.000 1.094 123 W HN 0.744 nan 8.180 nan 0.000 0.666 124 G N 2.439 111.486 108.800 0.412 0.000 2.377 124 G HA2 0.527 4.487 3.960 -0.001 0.000 0.299 124 G HA3 0.527 4.487 3.960 -0.001 0.000 0.299 124 G C -2.598 172.384 174.900 0.136 0.000 1.150 124 G CA -1.016 44.171 45.100 0.145 0.000 0.847 124 G HN -0.290 nan 8.290 nan 0.000 0.501 125 P HA 0.526 nan 4.420 nan 0.000 0.283 125 P C -0.971 176.216 177.300 -0.189 0.000 1.278 125 P CA -0.621 62.455 63.100 -0.040 0.000 0.834 125 P CB 2.043 33.654 31.700 -0.149 0.000 1.150 126 A N 1.452 124.223 122.820 -0.081 0.000 2.360 126 A HA 0.525 4.844 4.320 -0.001 0.000 0.309 126 A C -1.930 175.501 177.584 -0.256 0.000 1.311 126 A CA -1.729 50.163 52.037 -0.242 0.000 0.805 126 A CB 0.481 19.395 19.000 -0.142 0.000 1.144 126 A HN 0.232 nan 8.150 nan 0.000 0.486 127 P HA -0.230 nan 4.420 nan 0.000 0.217 127 P C 1.025 178.144 177.300 -0.302 0.000 1.148 127 P CA 1.811 64.736 63.100 -0.291 0.000 0.834 127 P CB 0.207 31.701 31.700 -0.343 0.000 0.783 128 D N -1.169 118.817 120.400 -0.690 0.000 2.219 128 D HA -0.101 4.538 4.640 -0.001 0.000 0.205 128 D C 2.086 178.268 176.300 -0.198 0.000 0.970 128 D CA 1.566 55.239 54.000 -0.544 0.000 0.851 128 D CB -1.374 38.837 40.800 -0.982 0.000 0.943 128 D HN 0.148 nan 8.370 nan 0.000 0.488 129 G N 0.752 109.402 108.800 -0.250 0.000 2.453 129 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.215 129 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.215 129 G C 1.630 176.408 174.900 -0.204 0.000 1.201 129 G CA 0.737 45.641 45.100 -0.326 0.000 0.784 129 G HN 0.228 nan 8.290 nan 0.000 0.545 130 E N 0.794 121.095 120.200 0.168 0.000 2.070 130 E HA -0.159 4.191 4.350 -0.001 0.000 0.197 130 E C 2.571 179.417 176.600 0.409 0.000 1.004 130 E CA 1.670 58.336 56.400 0.443 0.000 0.805 130 E CB -0.225 29.758 29.700 0.472 0.000 0.744 130 E HN 0.826 nan 8.360 nan 0.000 0.451 131 E N -0.810 119.636 120.200 0.410 0.000 2.106 131 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 131 E C 1.765 178.702 176.600 0.561 0.000 0.984 131 E CA 0.998 57.752 56.400 0.589 0.000 0.806 131 E CB -0.507 29.607 29.700 0.690 0.000 0.750 131 E HN 0.386 nan 8.360 nan 0.000 0.458 132 Y N 0.056 120.529 120.300 0.289 0.000 2.242 132 Y HA -0.121 4.428 4.550 -0.001 0.000 0.291 132 Y C 2.008 178.020 175.900 0.187 0.000 1.137 132 Y CA 1.180 59.471 58.100 0.320 0.000 1.181 132 Y CB -0.149 38.429 38.460 0.197 0.000 0.989 132 Y HN -0.028 nan 8.280 nan 0.000 0.527 133 F N -0.513 119.596 119.950 0.265 0.000 2.069 133 F HA -0.296 4.230 4.527 -0.001 0.000 0.298 133 F C 2.493 178.257 175.800 -0.059 0.000 1.113 133 F CA 1.176 59.192 58.000 0.026 0.000 1.214 133 F CB -1.332 37.619 39.000 -0.083 0.000 0.978 133 F HN 0.014 nan 8.300 nan 0.000 0.474 134 A N -0.280 122.661 122.820 0.201 0.000 1.883 134 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 134 A C 2.182 179.757 177.584 -0.014 0.000 1.186 134 A CA 1.759 53.757 52.037 -0.065 0.000 0.624 134 A CB -1.195 17.695 19.000 -0.183 0.000 0.822 134 A HN 0.331 nan 8.150 nan 0.000 0.444 135 L N -0.452 120.914 121.223 0.239 0.000 2.056 135 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 135 L C 2.747 179.406 176.870 -0.351 0.000 1.078 135 L CA 2.035 56.848 54.840 -0.044 0.000 0.749 135 L CB -0.747 40.951 42.059 -0.602 0.000 0.901 135 L HN 0.356 nan 8.230 nan 0.000 0.433 136 A N -0.807 121.972 122.820 -0.067 0.000 1.933 136 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 136 A C 2.249 179.895 177.584 0.103 0.000 1.175 136 A CA 1.797 53.913 52.037 0.132 0.000 0.628 136 A CB -0.796 18.424 19.000 0.368 0.000 0.814 136 A HN 0.475 nan 8.150 nan 0.000 0.444 137 L N -2.007 119.196 121.223 -0.034 0.000 2.046 137 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 137 L C 2.446 179.142 176.870 -0.290 0.000 1.077 137 L CA 1.256 55.978 54.840 -0.197 0.000 0.747 137 L CB -0.583 41.255 42.059 -0.368 0.000 0.896 137 L HN 0.345 nan 8.230 nan 0.000 0.432 138 F N -0.759 119.035 119.950 -0.260 0.000 2.134 138 F HA -0.219 4.308 4.527 -0.001 0.000 0.299 138 F C 2.297 177.672 175.800 -0.708 0.000 1.097 138 F CA 1.223 58.931 58.000 -0.487 0.000 1.264 138 F CB -0.733 38.138 39.000 -0.215 0.000 1.001 138 F HN -0.047 nan 8.300 nan 0.000 0.479 139 F N 0.025 119.811 119.950 -0.274 0.000 2.186 139 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 139 F C 2.506 177.880 175.800 -0.711 0.000 1.090 139 F CA 0.569 58.371 58.000 -0.329 0.000 1.307 139 F CB -1.697 37.253 39.000 -0.083 0.000 1.019 139 F HN -0.047 nan 8.300 nan 0.000 0.489 140 A N -0.702 121.700 122.820 -0.696 0.000 1.877 140 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 140 A C 2.508 179.650 177.584 -0.736 0.000 1.186 140 A CA 2.049 53.318 52.037 -1.281 0.000 0.620 140 A CB -1.289 16.604 19.000 -1.844 0.000 0.822 140 A HN 0.327 nan 8.150 nan 0.000 0.443 141 S N -0.817 114.661 115.700 -0.371 0.000 2.374 141 S HA -0.264 4.205 4.470 -0.001 0.000 0.227 141 S C 1.833 176.410 174.600 -0.039 0.000 1.037 141 S CA 1.961 60.141 58.200 -0.033 0.000 1.024 141 S CB -0.612 62.560 63.200 -0.048 0.000 0.861 141 S HN 0.796 nan 8.310 nan 0.000 0.456 142 H N -0.213 118.736 119.070 -0.202 0.000 2.395 142 H HA 0.150 4.705 4.556 -0.001 0.000 0.299 142 H C 2.655 177.836 175.328 -0.245 0.000 1.070 142 H CA 0.971 56.900 56.048 -0.198 0.000 1.356 142 H CB 0.078 29.718 29.762 -0.202 0.000 1.401 142 H HN 0.294 nan 8.280 nan 0.000 0.524 143 R N -0.071 120.176 120.500 -0.422 0.000 2.093 143 R HA -0.078 4.262 4.340 -0.001 0.000 0.224 143 R C 1.067 177.133 176.300 -0.391 0.000 1.101 143 R CA 1.055 56.748 56.100 -0.678 0.000 0.979 143 R CB 0.207 29.586 30.300 -1.536 0.000 0.877 143 R HN 0.449 nan 8.270 nan 0.000 0.441 144 W N -0.295 120.920 121.300 -0.142 0.000 2.865 144 W HA 0.389 5.048 4.660 -0.001 0.000 0.300 144 W C 0.399 176.929 176.519 0.018 0.000 1.096 144 W CA 0.389 57.686 57.345 -0.081 0.000 1.524 144 W CB 0.019 29.409 29.460 -0.117 0.000 0.991 144 W HN 0.155 nan 8.180 nan 0.000 0.571 145 G N 1.872 110.801 108.800 0.214 0.000 2.705 145 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 145 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 145 G C -0.839 174.215 174.900 0.258 0.000 1.285 145 G CA -0.969 44.244 45.100 0.188 0.000 0.800 145 G HN -0.132 nan 8.290 nan 0.000 0.611 146 D N 0.596 121.094 120.400 0.163 0.000 2.390 146 D HA 0.487 5.127 4.640 -0.001 0.000 0.249 146 D C 1.278 177.574 176.300 -0.006 0.000 1.144 146 D CA 1.169 55.206 54.000 0.062 0.000 0.880 146 D CB 1.023 41.845 40.800 0.036 0.000 1.182 146 D HN 0.825 nan 8.370 nan 0.000 0.451 147 G N 1.246 109.962 108.800 -0.141 0.000 2.636 147 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.246 147 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.246 147 G C 0.633 175.524 174.900 -0.015 0.000 1.216 147 G CA -0.442 44.626 45.100 -0.054 0.000 0.854 147 G HN 0.376 nan 8.290 nan 0.000 0.572 148 D N -0.771 119.638 120.400 0.015 0.000 2.249 148 D HA -0.036 4.604 4.640 -0.001 0.000 0.205 148 D C 1.126 177.449 176.300 0.038 0.000 0.962 148 D CA 0.784 54.796 54.000 0.021 0.000 0.860 148 D CB 0.396 41.207 40.800 0.018 0.000 0.955 148 D HN 0.713 nan 8.370 nan 0.000 0.505 149 E N 1.421 121.669 120.200 0.081 0.000 2.197 149 E HA 0.189 4.538 4.350 -0.001 0.000 0.281 149 E C -0.582 176.099 176.600 0.135 0.000 0.995 149 E CA -0.585 55.883 56.400 0.113 0.000 0.808 149 E CB 1.051 30.837 29.700 0.144 0.000 1.093 149 E HN -0.063 nan 8.360 nan 0.000 0.394 150 Q N 3.764 123.582 119.800 0.029 0.000 2.364 150 Q HA 0.089 4.428 4.340 -0.001 0.000 0.267 150 Q C -1.614 174.274 176.000 -0.187 0.000 0.999 150 Q CA -1.333 54.429 55.803 -0.068 0.000 0.886 150 Q CB 0.701 29.389 28.738 -0.084 0.000 1.243 150 Q HN 0.554 nan 8.270 nan 0.000 0.415 151 P HA 0.085 nan 4.420 nan 0.000 0.259 151 P C -0.543 176.656 177.300 -0.168 0.000 1.530 151 P CA 0.174 63.075 63.100 -0.332 0.000 1.022 151 P CB 0.128 31.526 31.700 -0.502 0.000 1.514 152 F N 0.893 120.896 119.950 0.087 0.000 2.731 152 F HA 0.088 4.614 4.527 -0.001 0.000 0.304 152 F C 1.170 176.614 175.800 -0.593 0.000 1.133 152 F CA -0.372 57.513 58.000 -0.192 0.000 1.380 152 F CB -0.826 38.094 39.000 -0.134 0.000 1.079 152 F HN -0.001 nan 8.300 nan 0.000 0.550 153 N N 0.126 118.731 118.700 -0.158 0.000 3.050 153 N HA -0.083 4.657 4.740 -0.001 0.000 0.289 153 N C 0.521 175.986 175.510 -0.075 0.000 1.209 153 N CA -0.151 52.819 53.050 -0.133 0.000 1.154 153 N CB -0.594 37.871 38.487 -0.036 0.000 1.444 153 N HN 0.190 nan 8.380 nan 0.000 0.529 154 Y N 1.316 121.655 120.300 0.065 0.000 2.081 154 Y HA -0.284 4.266 4.550 -0.001 0.000 0.280 154 Y C 2.744 178.555 175.900 -0.148 0.000 1.163 154 Y CA 1.786 59.853 58.100 -0.054 0.000 1.135 154 Y CB -0.894 37.513 38.460 -0.089 0.000 0.970 154 Y HN 0.535 nan 8.280 nan 0.000 0.498 155 S N -0.278 115.462 115.700 0.067 0.000 2.402 155 S HA -0.169 4.301 4.470 -0.001 0.000 0.229 155 S C 1.639 176.239 174.600 -0.000 0.000 1.021 155 S CA 1.264 59.470 58.200 0.010 0.000 0.974 155 S CB -0.467 62.828 63.200 0.159 0.000 0.800 155 S HN 0.601 nan 8.310 nan 0.000 0.484 156 E N 1.028 121.243 120.200 0.025 0.000 2.072 156 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 156 E C 2.451 179.054 176.600 0.003 0.000 0.985 156 E CA 1.118 57.534 56.400 0.027 0.000 0.801 156 E CB -0.180 29.534 29.700 0.023 0.000 0.750 156 E HN 0.514 nan 8.360 nan 0.000 0.452 157 Q N 0.412 120.213 119.800 0.002 0.000 2.084 157 Q HA -0.139 4.200 4.340 -0.001 0.000 0.202 157 Q C 2.259 178.235 176.000 -0.040 0.000 0.978 157 Q CA 1.416 57.245 55.803 0.044 0.000 0.844 157 Q CB -0.358 28.476 28.738 0.160 0.000 0.898 157 Q HN 0.267 nan 8.270 nan 0.000 0.426 158 A N 1.386 124.055 122.820 -0.252 0.000 1.877 158 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 158 A C 2.182 179.578 177.584 -0.313 0.000 1.186 158 A CA 1.388 53.105 52.037 -0.533 0.000 0.620 158 A CB -0.459 17.667 19.000 -1.457 0.000 0.822 158 A HN 0.253 nan 8.150 nan 0.000 0.443 159 R N -0.593 119.831 120.500 -0.127 0.000 2.092 159 R HA -0.107 4.232 4.340 -0.001 0.000 0.231 159 R C 2.357 178.732 176.300 0.124 0.000 1.119 159 R CA 1.543 57.709 56.100 0.111 0.000 0.970 159 R CB -0.248 30.167 30.300 0.191 0.000 0.864 159 R HN 0.634 nan 8.270 nan 0.000 0.440 160 K N 0.825 121.277 120.400 0.087 0.000 2.062 160 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 160 K C 2.052 178.766 176.600 0.192 0.000 1.051 160 K CA 0.847 57.209 56.287 0.125 0.000 0.941 160 K CB -0.075 32.470 32.500 0.074 0.000 0.719 160 K HN -0.009 nan 8.250 nan 0.000 0.440 161 L N 1.755 123.086 121.223 0.179 0.000 1.989 161 L HA -0.153 4.187 4.340 -0.001 0.000 0.211 161 L C 1.963 178.985 176.870 0.253 0.000 1.071 161 L CA 1.668 56.667 54.840 0.266 0.000 0.749 161 L CB -0.481 41.774 42.059 0.326 0.000 0.890 161 L HN 0.249 nan 8.230 nan 0.000 0.431 162 L N -1.335 119.980 121.223 0.152 0.000 2.201 162 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 162 L C 2.544 179.574 176.870 0.266 0.000 1.105 162 L CA 1.206 56.146 54.840 0.167 0.000 0.775 162 L CB -0.792 41.246 42.059 -0.034 0.000 0.913 162 L HN 0.486 nan 8.230 nan 0.000 0.440 163 H N 0.230 119.410 119.070 0.185 0.000 2.293 163 H HA -0.160 4.395 4.556 -0.001 0.000 0.300 163 H C 2.164 177.603 175.328 0.186 0.000 1.082 163 H CA 2.306 58.471 56.048 0.195 0.000 1.308 163 H CB -0.146 29.683 29.762 0.111 0.000 1.375 163 H HN 0.085 nan 8.280 nan 0.000 0.495 164 T N -0.291 114.277 114.554 0.024 0.000 2.684 164 T HA -0.236 4.113 4.350 -0.001 0.000 0.267 164 T C 2.422 177.171 174.700 0.083 0.000 1.036 164 T CA 1.451 63.517 62.100 -0.055 0.000 1.148 164 T CB -0.976 67.856 68.868 -0.060 0.000 0.863 164 T HN 0.508 nan 8.240 nan 0.000 0.436 165 C N 0.959 120.440 119.300 0.302 0.000 2.403 165 C HA -0.043 4.416 4.460 -0.001 0.000 0.277 165 C C 2.879 177.985 174.990 0.194 0.000 1.248 165 C CA 0.436 59.730 59.018 0.461 0.000 1.762 165 C CB -1.178 26.882 27.740 0.535 0.000 2.014 165 C HN 0.395 nan 8.230 nan 0.000 0.486 166 V N -1.440 118.391 119.914 -0.138 0.000 2.685 166 V HA -0.045 4.074 4.120 -0.001 0.000 0.244 166 V C 1.982 177.703 176.094 -0.623 0.000 1.054 166 V CA 1.517 63.456 62.300 -0.603 0.000 1.076 166 V CB -0.625 30.581 31.823 -1.028 0.000 0.725 166 V HN 0.600 nan 8.190 nan 0.000 0.467 167 H N -1.002 117.862 119.070 -0.343 0.000 2.705 167 H HA 0.240 4.795 4.556 -0.001 0.000 0.269 167 H C 0.943 176.139 175.328 -0.219 0.000 0.998 167 H CA -0.304 55.547 56.048 -0.328 0.000 1.193 167 H CB 0.311 29.774 29.762 -0.497 0.000 1.485 167 H HN 0.426 nan 8.280 nan 0.000 0.521 168 N N 0.575 119.230 118.700 -0.076 0.000 2.412 168 N HA -0.021 4.719 4.740 -0.001 0.000 0.254 168 N C 1.001 176.491 175.510 -0.033 0.000 1.232 168 N CA 1.226 54.245 53.050 -0.052 0.000 0.880 168 N CB 0.480 38.958 38.487 -0.017 0.000 1.076 168 N HN 0.524 nan 8.380 nan 0.000 0.458 169 G N 2.089 110.850 108.800 -0.066 0.000 2.194 169 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.236 169 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.236 169 G C 0.713 175.582 174.900 -0.052 0.000 0.987 169 G CA 0.378 45.426 45.100 -0.086 0.000 0.635 169 G HN 0.690 nan 8.290 nan 0.000 0.520 170 E N -0.042 120.141 120.200 -0.028 0.000 2.028 170 E HA 0.167 4.516 4.350 -0.001 0.000 0.190 170 E C 1.962 178.555 176.600 -0.012 0.000 0.984 170 E CA 0.794 57.190 56.400 -0.006 0.000 0.800 170 E CB -0.091 29.626 29.700 0.030 0.000 0.758 170 E HN 0.497 nan 8.360 nan 0.000 0.448 171 G N 0.309 109.100 108.800 -0.015 0.000 4.649 171 G HA2 0.524 4.484 3.960 -0.001 0.000 0.312 171 G HA3 0.524 4.484 3.960 -0.001 0.000 0.312 171 G C -0.186 174.694 174.900 -0.033 0.000 1.403 171 G CA 0.245 45.333 45.100 -0.019 0.000 1.248 171 G HN 0.364 nan 8.290 nan 0.000 0.581 172 G N 1.094 109.867 108.800 -0.045 0.000 2.352 172 G HA2 0.343 4.302 3.960 -0.001 0.000 0.283 172 G HA3 0.343 4.302 3.960 -0.001 0.000 0.283 172 G C -2.232 172.610 174.900 -0.096 0.000 1.308 172 G CA -0.069 44.993 45.100 -0.063 0.000 0.892 172 G HN 0.018 nan 8.290 nan 0.000 0.504 173 P HA 0.242 nan 4.420 nan 0.000 0.245 173 P C 1.252 178.363 177.300 -0.316 0.000 1.203 173 P CA 1.098 64.097 63.100 -0.168 0.000 0.792 173 P CB 0.201 31.833 31.700 -0.113 0.000 0.997 174 G N -0.058 108.592 108.800 -0.250 0.000 2.699 174 G HA2 0.149 4.108 3.960 -0.001 0.000 0.246 174 G HA3 0.149 4.108 3.960 -0.001 0.000 0.246 174 G C -1.062 173.614 174.900 -0.374 0.000 1.219 174 G CA -0.129 44.818 45.100 -0.254 0.000 0.866 174 G HN 0.256 nan 8.290 nan 0.000 0.572 175 H N 0.272 119.428 119.070 0.143 0.000 2.600 175 H HA 0.438 4.994 4.556 -0.001 0.000 0.357 175 H C -2.142 173.330 175.328 0.240 0.000 1.106 175 H CA -1.350 54.794 56.048 0.159 0.000 1.193 175 H CB 2.380 32.239 29.762 0.162 0.000 1.594 175 H HN 0.338 nan 8.280 nan 0.000 0.526 176 P HA 0.082 nan 4.420 nan 0.000 0.276 176 P C 0.048 177.494 177.300 0.243 0.000 1.244 176 P CA -0.369 62.881 63.100 0.249 0.000 0.801 176 P CB 1.384 33.137 31.700 0.089 0.000 1.006 177 M N -0.876 118.910 119.600 0.309 0.000 2.541 177 M HA 0.108 4.588 4.480 -0.001 0.000 0.252 177 M C 0.224 176.529 176.300 0.009 0.000 1.125 177 M CA 0.977 56.349 55.300 0.120 0.000 1.091 177 M CB 0.232 32.930 32.600 0.164 0.000 1.420 177 M HN 0.346 nan 8.290 nan 0.000 0.486 178 W N 1.341 122.638 121.300 -0.005 0.000 2.587 178 W HA 0.294 4.953 4.660 -0.001 0.000 0.324 178 W C -0.246 176.257 176.519 -0.027 0.000 1.040 178 W CA -1.029 56.312 57.345 -0.007 0.000 1.222 178 W CB 0.834 30.329 29.460 0.059 0.000 1.381 178 W HN -0.040 nan 8.180 nan 0.000 0.483 179 N N 3.074 121.842 118.700 0.114 0.000 2.468 179 N HA -0.013 4.726 4.740 -0.001 0.000 0.265 179 N C 1.103 176.654 175.510 0.068 0.000 1.199 179 N CA 0.473 53.544 53.050 0.035 0.000 0.928 179 N CB 0.885 39.289 38.487 -0.137 0.000 1.059 179 N HN 0.306 nan 8.380 nan 0.000 0.467 180 R N 2.560 123.082 120.500 0.036 0.000 2.148 180 R HA -0.051 4.288 4.340 -0.001 0.000 0.223 180 R C 0.545 176.869 176.300 0.040 0.000 1.088 180 R CA 0.884 57.005 56.100 0.036 0.000 0.985 180 R CB -0.044 30.222 30.300 -0.057 0.000 0.880 180 R HN 0.662 nan 8.270 nan 0.000 0.451 181 D N 0.361 120.755 120.400 -0.010 0.000 2.162 181 D HA -0.089 4.551 4.640 -0.001 0.000 0.205 181 D C 1.301 177.565 176.300 -0.061 0.000 0.964 181 D CA 1.091 55.073 54.000 -0.030 0.000 0.847 181 D CB -0.177 40.602 40.800 -0.035 0.000 0.988 181 D HN 0.321 nan 8.370 nan 0.000 0.480 182 N N 0.230 118.856 118.700 -0.124 0.000 2.299 182 N HA -0.032 4.707 4.740 -0.001 0.000 0.187 182 N C 0.154 175.582 175.510 -0.137 0.000 1.099 182 N CA 0.145 53.094 53.050 -0.168 0.000 0.867 182 N CB 0.241 38.540 38.487 -0.314 0.000 0.974 182 N HN -0.208 nan 8.380 nan 0.000 0.477 183 K N -0.744 119.614 120.400 -0.071 0.000 3.209 183 K HA -0.139 4.181 4.320 -0.001 0.000 0.289 183 K C -0.971 175.662 176.600 0.055 0.000 1.191 183 K CA 0.697 56.944 56.287 -0.067 0.000 0.851 183 K CB -2.040 30.270 32.500 -0.318 0.000 1.242 183 K HN 0.396 nan 8.250 nan 0.000 0.480 184 L N 0.684 121.889 121.223 -0.031 0.000 2.289 184 L HA 0.403 4.742 4.340 -0.001 0.000 0.285 184 L C 0.940 177.649 176.870 -0.268 0.000 1.049 184 L CA -0.932 53.865 54.840 -0.072 0.000 0.804 184 L CB 1.039 42.953 42.059 -0.241 0.000 1.195 184 L HN 0.146 nan 8.230 nan 0.000 0.428 185 I N 3.432 123.593 120.570 -0.682 0.000 2.815 185 I HA -0.060 4.109 4.170 -0.001 0.000 0.291 185 I C 0.180 175.974 176.117 -0.537 0.000 1.209 185 I CA 0.340 60.903 61.300 -1.229 0.000 1.431 185 I CB 0.300 37.548 38.000 -1.252 0.000 1.351 185 I HN 0.628 nan 8.210 nan 0.000 0.585 186 K N 6.278 126.395 120.400 -0.472 0.000 2.095 186 K HA 0.157 4.477 4.320 -0.001 0.000 0.252 186 K C 0.316 176.740 176.600 -0.293 0.000 0.977 186 K CA -0.568 55.554 56.287 -0.274 0.000 0.900 186 K CB 1.191 33.547 32.500 -0.241 0.000 1.060 186 K HN 0.532 nan 8.250 nan 0.000 0.449 187 F N 2.598 122.207 119.950 -0.569 0.000 2.102 187 F HA -0.010 4.517 4.527 -0.001 0.000 0.298 187 F C 0.634 176.161 175.800 -0.455 0.000 1.105 187 F CA 1.028 58.629 58.000 -0.666 0.000 1.239 187 F CB 0.211 38.533 39.000 -1.130 0.000 0.991 187 F HN 0.448 nan 8.300 nan 0.000 0.474 188 I N -4.794 115.256 120.570 -0.867 0.000 3.006 188 I HA 0.377 4.546 4.170 -0.001 0.000 0.306 188 I C -2.469 173.380 176.117 -0.448 0.000 1.250 188 I CA -2.322 58.529 61.300 -0.749 0.000 0.996 188 I CB 1.498 39.000 38.000 -0.830 0.000 1.261 188 I HN -0.376 nan 8.210 nan 0.000 0.442 189 P HA -0.135 nan 4.420 nan 0.000 0.220 189 P C 0.727 177.927 177.300 -0.166 0.000 1.148 189 P CA 1.235 64.258 63.100 -0.128 0.000 0.803 189 P CB 0.044 31.785 31.700 0.069 0.000 0.782 190 E N -0.242 119.795 120.200 -0.271 0.000 2.463 190 E HA 0.056 4.405 4.350 -0.001 0.000 0.193 190 E C 0.477 176.917 176.600 -0.267 0.000 1.041 190 E CA 0.056 56.171 56.400 -0.476 0.000 0.879 190 E CB -0.450 28.978 29.700 -0.452 0.000 0.997 190 E HN 0.132 nan 8.360 nan 0.000 0.478 191 V N -1.672 118.090 119.914 -0.254 0.000 3.096 191 V HA 0.484 4.603 4.120 -0.001 0.000 0.319 191 V C -0.023 175.951 176.094 -0.199 0.000 1.103 191 V CA -0.944 61.217 62.300 -0.232 0.000 1.016 191 V CB 2.031 33.594 31.823 -0.433 0.000 1.090 191 V HN -0.097 nan 8.190 nan 0.000 0.449 192 E N 2.274 122.404 120.200 -0.118 0.000 3.351 192 E HA 0.404 4.754 4.350 -0.001 0.000 0.220 192 E C -0.960 175.323 176.600 -0.527 0.000 1.150 192 E CA 0.132 56.451 56.400 -0.135 0.000 1.359 192 E CB 0.512 30.262 29.700 0.083 0.000 1.365 192 E HN 0.742 nan 8.360 nan 0.000 0.434 193 F N -2.415 117.214 119.950 -0.535 0.000 2.754 193 F HA 0.761 5.288 4.527 -0.001 0.000 0.320 193 F C -0.281 175.337 175.800 -0.303 0.000 1.156 193 F CA -1.155 56.499 58.000 -0.578 0.000 0.950 193 F CB 1.173 40.003 39.000 -0.284 0.000 1.388 193 F HN -0.201 nan 8.300 nan 0.000 0.485 194 S N -0.783 114.951 115.700 0.056 0.000 2.900 194 S HA 0.576 5.045 4.470 -0.001 0.000 0.320 194 S C -2.296 172.329 174.600 0.041 0.000 1.130 194 S CA -0.445 57.774 58.200 0.033 0.000 0.863 194 S CB 1.614 64.930 63.200 0.194 0.000 1.295 194 S HN 0.942 nan 8.310 nan 0.000 0.596 195 D N 0.280 120.671 120.400 -0.015 0.000 2.479 195 D HA 0.406 5.046 4.640 -0.001 0.000 0.246 195 D C -2.232 174.176 176.300 0.180 0.000 1.336 195 D CA -1.760 52.166 54.000 -0.123 0.000 0.967 195 D CB 1.869 42.168 40.800 -0.835 0.000 1.275 195 D HN 0.049 nan 8.370 nan 0.000 0.577 196 P HA -0.196 nan 4.420 nan 0.000 0.216 196 P C 1.430 178.969 177.300 0.399 0.000 1.154 196 P CA 1.565 64.874 63.100 0.350 0.000 0.865 196 P CB 0.156 31.955 31.700 0.165 0.000 0.789 197 S N -2.702 113.190 115.700 0.319 0.000 2.500 197 S HA -0.175 4.295 4.470 -0.001 0.000 0.239 197 S C 1.597 176.489 174.600 0.486 0.000 0.989 197 S CA 0.818 59.235 58.200 0.362 0.000 0.951 197 S CB -1.333 62.069 63.200 0.337 0.000 0.759 197 S HN 0.066 nan 8.310 nan 0.000 0.523 198 Y N 1.422 121.860 120.300 0.230 0.000 2.544 198 Y HA 0.235 4.785 4.550 -0.001 0.000 0.286 198 Y C 1.183 177.111 175.900 0.047 0.000 1.141 198 Y CA -0.815 57.345 58.100 0.100 0.000 1.299 198 Y CB -0.736 37.713 38.460 -0.018 0.000 1.030 198 Y HN 0.431 nan 8.280 nan 0.000 0.543 199 H N 1.215 120.469 119.070 0.306 0.000 2.864 199 H HA 0.248 4.803 4.556 -0.001 0.000 0.281 199 H C -0.235 175.128 175.328 0.058 0.000 1.093 199 H CA 0.173 56.388 56.048 0.278 0.000 1.453 199 H CB 0.498 30.448 29.762 0.314 0.000 1.462 199 H HN 0.059 nan 8.280 nan 0.000 0.480 200 L N 6.798 127.884 121.223 -0.228 0.000 2.556 200 L HA 0.181 4.521 4.340 -0.001 0.000 0.243 200 L C -1.602 174.589 176.870 -1.131 0.000 1.331 200 L CA -1.585 52.810 54.840 -0.742 0.000 0.927 200 L CB 1.443 42.732 42.059 -1.283 0.000 1.219 200 L HN 0.361 nan 8.230 nan 0.000 0.490 201 P HA -0.216 nan 4.420 nan 0.000 0.218 201 P C 1.289 178.402 177.300 -0.312 0.000 1.148 201 P CA 1.521 64.442 63.100 -0.299 0.000 0.822 201 P CB -0.099 31.598 31.700 -0.004 0.000 0.784 202 H N -1.578 117.326 119.070 -0.277 0.000 2.421 202 H HA -0.048 4.508 4.556 -0.001 0.000 0.298 202 H C 1.789 177.124 175.328 0.011 0.000 1.087 202 H CA 0.820 56.845 56.048 -0.038 0.000 1.330 202 H CB -1.583 28.339 29.762 0.268 0.000 1.388 202 H HN 0.070 nan 8.280 nan 0.000 0.526 203 F N 1.445 120.846 119.950 -0.914 0.000 2.186 203 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 203 F C 2.137 177.235 175.800 -1.170 0.000 1.090 203 F CA 0.554 57.948 58.000 -1.009 0.000 1.307 203 F CB -0.803 37.522 39.000 -1.126 0.000 1.019 203 F HN 0.072 nan 8.300 nan 0.000 0.489 204 Y N 0.228 120.219 120.300 -0.516 0.000 2.314 204 Y HA -0.090 4.460 4.550 -0.001 0.000 0.293 204 Y C 2.239 177.940 175.900 -0.330 0.000 1.129 204 Y CA 0.113 58.001 58.100 -0.354 0.000 1.201 204 Y CB -1.435 37.105 38.460 0.134 0.000 0.999 204 Y HN 0.107 nan 8.280 nan 0.000 0.541 205 E N 0.493 120.467 120.200 -0.376 0.000 2.085 205 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 205 E C 2.258 178.543 176.600 -0.525 0.000 0.994 205 E CA 1.231 57.288 56.400 -0.571 0.000 0.801 205 E CB -0.565 28.342 29.700 -1.322 0.000 0.743 205 E HN 0.474 nan 8.360 nan 0.000 0.453 206 L N -0.031 120.841 121.223 -0.585 0.000 2.056 206 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 206 L C 2.498 178.957 176.870 -0.686 0.000 1.078 206 L CA 0.703 55.046 54.840 -0.828 0.000 0.749 206 L CB -0.448 41.084 42.059 -0.879 0.000 0.901 206 L HN 0.016 nan 8.230 nan 0.000 0.433 207 F N 0.566 120.213 119.950 -0.506 0.000 2.202 207 F HA -0.218 4.309 4.527 -0.001 0.000 0.301 207 F C 2.981 178.603 175.800 -0.297 0.000 1.082 207 F CA 1.190 58.876 58.000 -0.525 0.000 1.313 207 F CB -1.534 36.811 39.000 -1.092 0.000 1.024 207 F HN 0.195 nan 8.300 nan 0.000 0.495 208 S N -0.282 115.428 115.700 0.017 0.000 2.507 208 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 208 S C 1.727 176.330 174.600 0.005 0.000 0.988 208 S CA 0.834 59.098 58.200 0.107 0.000 0.944 208 S CB -0.652 62.585 63.200 0.062 0.000 0.762 208 S HN 0.451 nan 8.310 nan 0.000 0.526 209 L N -1.922 119.193 121.223 -0.181 0.000 2.425 209 L HA 0.313 4.653 4.340 -0.001 0.000 0.215 209 L C 1.906 178.813 176.870 0.061 0.000 1.065 209 L CA 0.123 54.867 54.840 -0.161 0.000 0.842 209 L CB -0.123 41.660 42.059 -0.461 0.000 1.033 209 L HN 0.379 nan 8.230 nan 0.000 0.474 210 W N 0.232 121.452 121.300 -0.133 0.000 2.865 210 W HA 0.443 5.103 4.660 -0.001 0.000 0.300 210 W C 1.111 177.535 176.519 -0.159 0.000 1.096 210 W CA -0.799 56.357 57.345 -0.315 0.000 1.524 210 W CB -0.513 28.389 29.460 -0.930 0.000 0.991 210 W HN -0.131 nan 8.180 nan 0.000 0.571 211 A N 1.777 124.712 122.820 0.192 0.000 2.366 211 A HA 0.195 4.514 4.320 -0.001 0.000 0.250 211 A C 0.685 178.453 177.584 0.307 0.000 1.099 211 A CA -0.144 52.091 52.037 0.331 0.000 0.794 211 A CB -0.118 19.066 19.000 0.307 0.000 1.056 211 A HN 0.058 nan 8.150 nan 0.000 0.499 212 N N 0.893 119.770 118.700 0.296 0.000 2.293 212 N HA -0.050 4.690 4.740 -0.001 0.000 0.253 212 N C 1.107 176.749 175.510 0.221 0.000 1.248 212 N CA 0.416 53.600 53.050 0.223 0.000 0.845 212 N CB 0.306 38.909 38.487 0.194 0.000 1.073 212 N HN 0.698 nan 8.380 nan 0.000 0.464 213 E N 1.497 121.799 120.200 0.170 0.000 2.130 213 E HA -0.274 4.076 4.350 -0.001 0.000 0.196 213 E C 1.248 177.939 176.600 0.152 0.000 0.998 213 E CA 1.210 57.702 56.400 0.153 0.000 0.806 213 E CB 0.059 29.828 29.700 0.115 0.000 0.738 213 E HN 0.743 nan 8.360 nan 0.000 0.459 214 E N 0.688 120.971 120.200 0.139 0.000 2.401 214 E HA -0.199 4.151 4.350 -0.001 0.000 0.199 214 E C 0.724 177.426 176.600 0.171 0.000 1.023 214 E CA 1.195 57.673 56.400 0.130 0.000 0.859 214 E CB 0.097 29.853 29.700 0.094 0.000 0.780 214 E HN 0.112 nan 8.360 nan 0.000 0.523 215 D N 0.012 120.544 120.400 0.221 0.000 2.469 215 D HA 0.123 4.763 4.640 -0.001 0.000 0.213 215 D C 1.392 177.875 176.300 0.304 0.000 1.135 215 D CA -0.125 54.005 54.000 0.217 0.000 0.834 215 D CB 0.159 41.109 40.800 0.252 0.000 1.009 215 D HN 0.134 nan 8.370 nan 0.000 0.507 216 R N 0.360 121.036 120.500 0.293 0.000 2.120 216 R HA -0.040 4.300 4.340 -0.001 0.000 0.234 216 R C 1.991 178.417 176.300 0.209 0.000 1.123 216 R CA 0.685 56.962 56.100 0.295 0.000 0.975 216 R CB -0.034 30.389 30.300 0.205 0.000 0.866 216 R HN 0.038 nan 8.270 nan 0.000 0.446 217 V N 0.781 120.782 119.914 0.145 0.000 2.270 217 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 217 V C 1.919 178.038 176.094 0.041 0.000 1.043 217 V CA 1.834 64.183 62.300 0.083 0.000 1.014 217 V CB -0.596 31.267 31.823 0.066 0.000 0.645 217 V HN 0.218 nan 8.190 nan 0.000 0.447 218 F N 0.024 119.903 119.950 -0.118 0.000 2.063 218 F HA -0.308 4.218 4.527 -0.001 0.000 0.298 218 F C 2.056 177.672 175.800 -0.308 0.000 1.105 218 F CA 2.209 60.034 58.000 -0.292 0.000 1.215 218 F CB -0.527 38.171 39.000 -0.503 0.000 0.972 218 F HN 0.186 nan 8.300 nan 0.000 0.483 219 W N 0.766 122.044 121.300 -0.036 0.000 2.363 219 W HA -0.159 4.501 4.660 -0.001 0.000 0.296 219 W C 2.668 179.090 176.519 -0.160 0.000 1.212 219 W CA 1.370 58.633 57.345 -0.136 0.000 1.260 219 W CB -0.416 29.102 29.460 0.096 0.000 1.131 219 W HN -0.005 nan 8.180 nan 0.000 0.530 220 K N 1.036 121.485 120.400 0.081 0.000 2.097 220 K HA -0.196 4.124 4.320 -0.001 0.000 0.205 220 K C 1.629 178.187 176.600 -0.069 0.000 1.050 220 K CA 1.671 57.956 56.287 -0.003 0.000 0.938 220 K CB -0.176 32.320 32.500 -0.006 0.000 0.718 220 K HN 0.143 nan 8.250 nan 0.000 0.442 221 E N -0.048 120.058 120.200 -0.157 0.000 2.106 221 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 221 E C 1.927 178.373 176.600 -0.257 0.000 0.984 221 E CA 0.981 57.256 56.400 -0.208 0.000 0.806 221 E CB -0.069 29.479 29.700 -0.254 0.000 0.750 221 E HN 0.438 nan 8.360 nan 0.000 0.458 222 A N 1.385 123.945 122.820 -0.434 0.000 1.930 222 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 222 A C 2.357 180.019 177.584 0.131 0.000 1.175 222 A CA 1.503 53.349 52.037 -0.319 0.000 0.627 222 A CB -0.516 18.056 19.000 -0.712 0.000 0.815 222 A HN 0.289 nan 8.150 nan 0.000 0.443 223 A N -0.208 122.730 122.820 0.196 0.000 1.877 223 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 223 A C 1.997 179.645 177.584 0.106 0.000 1.186 223 A CA 2.146 54.326 52.037 0.239 0.000 0.620 223 A CB -0.494 18.533 19.000 0.045 0.000 0.822 223 A HN 0.496 nan 8.150 nan 0.000 0.443 224 E N 0.187 120.401 120.200 0.023 0.000 2.072 224 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 224 E C 2.032 178.639 176.600 0.010 0.000 0.985 224 E CA 1.557 57.953 56.400 -0.007 0.000 0.801 224 E CB -0.501 29.179 29.700 -0.033 0.000 0.750 224 E HN 0.458 nan 8.360 nan 0.000 0.452 225 A N -0.235 122.597 122.820 0.019 0.000 1.933 225 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 225 A C 2.443 180.100 177.584 0.122 0.000 1.175 225 A CA 1.877 53.935 52.037 0.034 0.000 0.628 225 A CB -0.707 18.287 19.000 -0.011 0.000 0.814 225 A HN 0.274 nan 8.150 nan 0.000 0.444 226 S N -0.714 115.125 115.700 0.232 0.000 2.383 226 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 226 S C 2.100 176.797 174.600 0.161 0.000 1.026 226 S CA 1.108 59.531 58.200 0.372 0.000 0.981 226 S CB -0.271 63.292 63.200 0.605 0.000 0.818 226 S HN 0.596 nan 8.310 nan 0.000 0.472 227 R N 0.975 121.508 120.500 0.056 0.000 2.081 227 R HA -0.023 4.316 4.340 -0.001 0.000 0.235 227 R C 2.134 178.300 176.300 -0.222 0.000 1.131 227 R CA 1.003 57.045 56.100 -0.097 0.000 0.960 227 R CB -0.268 29.979 30.300 -0.088 0.000 0.856 227 R HN 0.335 nan 8.270 nan 0.000 0.436 228 E N 0.171 120.300 120.200 -0.118 0.000 2.072 228 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 228 E C 1.748 178.284 176.600 -0.105 0.000 0.985 228 E CA 1.004 57.322 56.400 -0.136 0.000 0.801 228 E CB -0.338 29.329 29.700 -0.055 0.000 0.750 228 E HN 0.330 nan 8.360 nan 0.000 0.452 229 Y N 1.453 121.655 120.300 -0.162 0.000 2.181 229 Y HA -0.167 4.383 4.550 -0.001 0.000 0.288 229 Y C 2.222 178.003 175.900 -0.197 0.000 1.146 229 Y CA 1.272 59.272 58.100 -0.166 0.000 1.164 229 Y CB -0.400 37.928 38.460 -0.220 0.000 0.982 229 Y HN -0.055 nan 8.280 nan 0.000 0.515 230 L N 0.001 121.072 121.223 -0.254 0.000 2.083 230 L HA -0.267 4.073 4.340 -0.001 0.000 0.209 230 L C 2.397 179.093 176.870 -0.289 0.000 1.083 230 L CA 1.626 56.303 54.840 -0.272 0.000 0.752 230 L CB -0.515 41.441 42.059 -0.172 0.000 0.899 230 L HN 0.164 nan 8.230 nan 0.000 0.433 231 K N 0.411 120.472 120.400 -0.564 0.000 2.103 231 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 231 K C 1.993 178.554 176.600 -0.065 0.000 1.048 231 K CA 1.821 57.871 56.287 -0.395 0.000 0.930 231 K CB -0.288 31.865 32.500 -0.579 0.000 0.716 231 K HN 0.491 nan 8.250 nan 0.000 0.444 232 I N -2.946 117.527 120.570 -0.160 0.000 3.030 232 I HA 0.073 4.243 4.170 -0.001 0.000 0.270 232 I C 2.148 178.170 176.117 -0.159 0.000 1.211 232 I CA 0.760 61.988 61.300 -0.120 0.000 1.479 232 I CB -0.070 37.876 38.000 -0.090 0.000 1.105 232 I HN -0.127 nan 8.210 nan 0.000 0.447 233 A N 0.561 123.210 122.820 -0.285 0.000 1.975 233 A HA 0.147 4.467 4.320 -0.001 0.000 0.215 233 A C 1.257 178.809 177.584 -0.052 0.000 1.170 233 A CA 0.302 52.176 52.037 -0.272 0.000 0.656 233 A CB -0.821 17.854 19.000 -0.541 0.000 0.821 233 A HN 0.567 nan 8.150 nan 0.000 0.449 234 C N 1.442 120.770 119.300 0.047 0.000 2.576 234 C HA 0.257 4.716 4.460 -0.001 0.000 0.401 234 C C 0.731 175.775 174.990 0.089 0.000 1.314 234 C CA -0.757 58.335 59.018 0.123 0.000 1.855 234 C CB -1.166 26.710 27.740 0.227 0.000 2.537 234 C HN 0.569 nan 8.230 nan 0.000 0.578 235 H N 6.252 125.314 119.070 -0.013 0.000 3.094 235 H HA -0.007 4.549 4.556 -0.001 0.000 0.320 235 H C -1.218 174.085 175.328 -0.042 0.000 1.000 235 H CA -0.249 55.774 56.048 -0.041 0.000 1.413 235 H CB 1.092 30.794 29.762 -0.099 0.000 1.405 235 H HN 0.508 nan 8.280 nan 0.000 0.586 236 P HA -0.108 nan 4.420 nan 0.000 0.223 236 P C 0.602 177.855 177.300 -0.079 0.000 1.151 236 P CA 0.989 63.978 63.100 -0.185 0.000 0.787 236 P CB 0.592 32.163 31.700 -0.215 0.000 0.788 237 E N -0.402 119.833 120.200 0.059 0.000 2.110 237 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 237 E C 2.046 178.689 176.600 0.071 0.000 0.950 237 E CA 1.693 58.164 56.400 0.119 0.000 0.840 237 E CB -1.187 28.624 29.700 0.185 0.000 0.809 237 E HN 0.340 nan 8.360 nan 0.000 0.465 238 T N -2.259 112.347 114.554 0.087 0.000 3.054 238 T HA 0.214 4.564 4.350 -0.001 0.000 0.259 238 T C 1.651 176.206 174.700 -0.241 0.000 1.092 238 T CA 0.965 62.933 62.100 -0.221 0.000 1.121 238 T CB 0.126 68.606 68.868 -0.647 0.000 0.912 238 T HN 0.290 nan 8.240 nan 0.000 0.489 239 G N 1.531 110.264 108.800 -0.111 0.000 2.189 239 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.267 239 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.267 239 G C 0.016 174.845 174.900 -0.118 0.000 0.975 239 G CA 0.352 45.383 45.100 -0.114 0.000 0.644 239 G HN 0.664 nan 8.290 nan 0.000 0.537 240 L N 0.835 121.917 121.223 -0.236 0.000 2.367 240 L HA 0.579 4.918 4.340 -0.001 0.000 0.275 240 L C 0.947 177.876 176.870 0.097 0.000 1.129 240 L CA 0.039 54.729 54.840 -0.251 0.000 0.839 240 L CB 1.105 42.788 42.059 -0.626 0.000 1.133 240 L HN 0.316 nan 8.230 nan 0.000 0.453 241 A N 6.239 129.244 122.820 0.307 0.000 2.312 241 A HA 0.777 5.096 4.320 -0.001 0.000 0.328 241 A C -2.357 175.411 177.584 0.307 0.000 1.158 241 A CA -1.640 50.555 52.037 0.263 0.000 0.821 241 A CB 0.609 19.749 19.000 0.234 0.000 1.170 241 A HN 0.450 nan 8.150 nan 0.000 0.490 242 P HA 0.169 nan 4.420 nan 0.000 0.274 242 P C 0.111 177.460 177.300 0.082 0.000 1.246 242 P CA -0.083 63.082 63.100 0.109 0.000 0.795 242 P CB 0.891 32.600 31.700 0.015 0.000 1.006 243 E N 0.088 120.298 120.200 0.017 0.000 2.047 243 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 243 E C 0.056 176.756 176.600 0.168 0.000 0.987 243 E CA 1.485 57.906 56.400 0.034 0.000 0.799 243 E CB -0.232 29.445 29.700 -0.038 0.000 0.752 243 E HN 0.476 nan 8.360 nan 0.000 0.449 244 Y N -0.733 119.469 120.300 -0.164 0.000 2.446 244 Y HA 0.661 5.210 4.550 -0.001 0.000 0.338 244 Y C -0.021 175.727 175.900 -0.253 0.000 1.055 244 Y CA -2.185 55.764 58.100 -0.251 0.000 1.101 244 Y CB 1.689 39.883 38.460 -0.443 0.000 1.221 244 Y HN -0.109 nan 8.280 nan 0.000 0.460 245 A N 1.677 124.495 122.820 -0.003 0.000 2.549 245 A HA 0.706 5.025 4.320 -0.001 0.000 0.297 245 A C -1.846 175.723 177.584 -0.025 0.000 1.061 245 A CA -0.779 51.211 52.037 -0.077 0.000 0.690 245 A CB 0.822 19.868 19.000 0.077 0.000 1.287 245 A HN 0.550 nan 8.150 nan 0.000 0.402 246 Y N 0.178 120.538 120.300 0.100 0.000 2.296 246 Y HA 0.241 4.790 4.550 -0.001 0.000 0.343 246 Y C 1.342 177.387 175.900 0.242 0.000 1.292 246 Y CA 0.482 58.623 58.100 0.069 0.000 1.490 246 Y CB 0.100 38.569 38.460 0.015 0.000 1.359 246 Y HN 0.716 nan 8.280 nan 0.000 0.599 247 Y N 0.500 121.031 120.300 0.385 0.000 2.315 247 Y HA -0.207 4.343 4.550 -0.001 0.000 0.288 247 Y C 1.927 178.032 175.900 0.342 0.000 1.154 247 Y CA 1.355 59.617 58.100 0.269 0.000 1.229 247 Y CB -1.074 37.465 38.460 0.132 0.000 0.980 247 Y HN 0.636 nan 8.280 nan 0.000 0.540 248 D N -1.755 118.897 120.400 0.421 0.000 2.378 248 D HA 0.066 4.706 4.640 -0.001 0.000 0.227 248 D C 1.982 178.419 176.300 0.227 0.000 1.012 248 D CA 1.015 55.178 54.000 0.273 0.000 0.905 248 D CB -0.404 40.501 40.800 0.174 0.000 0.895 248 D HN 0.340 nan 8.370 nan 0.000 0.532 249 G N -0.390 108.578 108.800 0.280 0.000 2.241 249 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.244 249 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.244 249 G C 0.572 175.487 174.900 0.024 0.000 0.998 249 G CA 0.533 45.644 45.100 0.017 0.000 0.621 249 G HN 0.839 nan 8.290 nan 0.000 0.519 250 T N -0.069 114.562 114.554 0.128 0.000 2.882 250 T HA 0.601 4.950 4.350 -0.001 0.000 0.287 250 T C -2.460 172.275 174.700 0.059 0.000 1.014 250 T CA -1.383 60.786 62.100 0.114 0.000 1.049 250 T CB 2.057 71.022 68.868 0.161 0.000 1.001 250 T HN 0.096 nan 8.240 nan 0.000 0.525 251 P HA 0.216 nan 4.420 nan 0.000 0.271 251 P C -0.589 176.521 177.300 -0.317 0.000 1.216 251 P CA -0.365 62.655 63.100 -0.134 0.000 0.776 251 P CB 0.274 31.920 31.700 -0.090 0.000 0.881 252 N N 2.463 120.813 118.700 -0.584 0.000 2.527 252 N HA 0.074 4.814 4.740 -0.001 0.000 0.236 252 N C -0.460 174.778 175.510 -0.453 0.000 0.999 252 N CA -0.031 52.518 53.050 -0.835 0.000 0.935 252 N CB -0.142 37.520 38.487 -1.375 0.000 1.132 252 N HN 0.171 nan 8.380 nan 0.000 0.511 253 D N 2.216 122.437 120.400 -0.299 0.000 2.463 253 D HA 0.129 4.769 4.640 -0.001 0.000 0.224 253 D C 0.799 176.995 176.300 -0.174 0.000 1.174 253 D CA 0.079 53.911 54.000 -0.281 0.000 0.829 253 D CB 0.409 41.048 40.800 -0.269 0.000 0.993 253 D HN 0.578 nan 8.370 nan 0.000 0.497 254 E N -0.013 120.097 120.200 -0.150 0.000 2.160 254 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 254 E C 0.954 177.518 176.600 -0.060 0.000 0.991 254 E CA 0.855 57.208 56.400 -0.079 0.000 0.810 254 E CB 0.302 29.956 29.700 -0.076 0.000 0.742 254 E HN 0.036 nan 8.360 nan 0.000 0.466 255 K N -1.129 119.234 120.400 -0.062 0.000 2.506 255 K HA 0.187 4.506 4.320 -0.001 0.000 0.204 255 K C 0.485 176.998 176.600 -0.146 0.000 1.045 255 K CA 0.502 56.780 56.287 -0.014 0.000 1.074 255 K CB 1.560 34.135 32.500 0.126 0.000 0.842 255 K HN 0.220 nan 8.250 nan 0.000 0.514 256 G N 1.106 109.757 108.800 -0.249 0.000 2.141 256 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.231 256 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.231 256 G C 0.235 174.736 174.900 -0.665 0.000 0.984 256 G CA -0.143 44.708 45.100 -0.415 0.000 0.660 256 G HN 0.341 nan 8.290 nan 0.000 0.525 257 Y N 0.581 120.532 120.300 -0.581 0.000 2.532 257 Y HA 0.410 4.960 4.550 -0.001 0.000 0.283 257 Y C 2.262 177.787 175.900 -0.626 0.000 1.181 257 Y CA 0.478 58.121 58.100 -0.761 0.000 1.256 257 Y CB 0.696 38.234 38.460 -1.537 0.000 1.112 257 Y HN 0.256 nan 8.280 nan 0.000 0.521 258 G N -1.048 107.393 108.800 -0.598 0.000 3.088 258 G HA2 0.025 3.984 3.960 -0.001 0.000 0.212 258 G HA3 0.025 3.984 3.960 -0.001 0.000 0.212 258 G C 0.347 174.944 174.900 -0.505 0.000 1.173 258 G CA 0.048 44.812 45.100 -0.559 0.000 0.779 258 G HN 0.258 nan 8.290 nan 0.000 0.540 259 H N -1.375 117.666 119.070 -0.049 0.000 2.896 259 H HA 0.363 4.919 4.556 -0.001 0.000 0.318 259 H C -1.176 174.250 175.328 0.164 0.000 1.409 259 H CA -1.648 54.443 56.048 0.071 0.000 1.328 259 H CB 0.920 30.692 29.762 0.017 0.000 1.940 259 H HN -0.053 nan 8.280 nan 0.000 0.665 260 F N 1.798 121.932 119.950 0.307 0.000 2.368 260 F HA 0.342 4.868 4.527 -0.001 0.000 0.362 260 F C -1.063 175.025 175.800 0.479 0.000 1.137 260 F CA -0.109 58.093 58.000 0.338 0.000 1.161 260 F CB -0.317 38.891 39.000 0.347 0.000 1.265 260 F HN 0.325 nan 8.300 nan 0.000 0.530 261 F N 1.913 121.636 119.950 -0.379 0.000 3.168 261 F HA 0.199 4.726 4.527 -0.001 0.000 0.330 261 F C 1.521 176.690 175.800 -1.052 0.000 1.220 261 F CA -0.538 57.185 58.000 -0.461 0.000 0.960 261 F CB 0.962 39.799 39.000 -0.271 0.000 1.501 261 F HN 0.161 nan 8.300 nan 0.000 0.521 262 S N 0.042 115.010 115.700 -1.221 0.000 2.390 262 S HA -0.270 4.200 4.470 -0.001 0.000 0.234 262 S C 1.861 176.064 174.600 -0.663 0.000 1.063 262 S CA 2.206 59.730 58.200 -1.127 0.000 1.108 262 S CB -0.707 62.126 63.200 -0.611 0.000 0.975 262 S HN 0.562 nan 8.310 nan 0.000 0.442 263 S N 1.479 116.984 115.700 -0.326 0.000 2.359 263 S HA -0.099 4.370 4.470 -0.001 0.000 0.224 263 S C 2.222 176.812 174.600 -0.016 0.000 1.035 263 S CA 1.387 59.566 58.200 -0.035 0.000 1.018 263 S CB -0.480 62.764 63.200 0.072 0.000 0.876 263 S HN 0.597 nan 8.310 nan 0.000 0.448 264 S N 0.756 116.344 115.700 -0.185 0.000 2.419 264 S HA -0.100 4.369 4.470 -0.001 0.000 0.235 264 S C 1.471 176.121 174.600 0.084 0.000 1.019 264 S CA 0.938 59.101 58.200 -0.061 0.000 0.982 264 S CB -0.512 62.540 63.200 -0.245 0.000 0.789 264 S HN 0.501 nan 8.310 nan 0.000 0.490 265 Y N 1.947 122.173 120.300 -0.124 0.000 2.241 265 Y HA -0.076 4.473 4.550 -0.001 0.000 0.286 265 Y C 2.296 178.247 175.900 0.085 0.000 1.166 265 Y CA 0.355 58.444 58.100 -0.019 0.000 1.203 265 Y CB -0.757 37.681 38.460 -0.037 0.000 0.977 265 Y HN 0.258 nan 8.280 nan 0.000 0.529 266 R N -0.716 119.942 120.500 0.264 0.000 2.235 266 R HA -0.033 4.307 4.340 -0.001 0.000 0.213 266 R C 2.154 178.567 176.300 0.189 0.000 1.059 266 R CA 0.680 56.902 56.100 0.203 0.000 0.997 266 R CB -0.354 30.089 30.300 0.238 0.000 0.884 266 R HN 0.165 nan 8.270 nan 0.000 0.462 267 V N 1.192 121.245 119.914 0.232 0.000 2.282 267 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 267 V C 2.464 178.659 176.094 0.168 0.000 1.057 267 V CA 2.207 64.641 62.300 0.223 0.000 1.032 267 V CB -0.724 31.259 31.823 0.267 0.000 0.645 267 V HN 0.414 nan 8.190 nan 0.000 0.447 268 A N -0.349 122.572 122.820 0.168 0.000 1.933 268 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 268 A C 2.400 179.998 177.584 0.023 0.000 1.175 268 A CA 2.044 54.137 52.037 0.093 0.000 0.628 268 A CB -0.705 18.353 19.000 0.097 0.000 0.814 268 A HN 0.585 nan 8.150 nan 0.000 0.444 269 A N 0.438 123.269 122.820 0.019 0.000 1.873 269 A HA -0.184 4.136 4.320 -0.001 0.000 0.215 269 A C 1.923 179.448 177.584 -0.098 0.000 1.186 269 A CA 1.747 53.759 52.037 -0.041 0.000 0.616 269 A CB -0.657 18.335 19.000 -0.014 0.000 0.823 269 A HN 0.523 nan 8.150 nan 0.000 0.442 270 N N 0.361 119.032 118.700 -0.048 0.000 2.061 270 N HA -0.153 4.586 4.740 -0.001 0.000 0.193 270 N C 1.483 176.855 175.510 -0.229 0.000 1.030 270 N CA 1.620 54.609 53.050 -0.101 0.000 0.856 270 N CB -0.485 38.041 38.487 0.065 0.000 1.023 270 N HN 0.371 nan 8.380 nan 0.000 0.424 271 I N 0.679 121.206 120.570 -0.072 0.000 2.226 271 I HA -0.105 4.064 4.170 -0.001 0.000 0.245 271 I C 2.419 178.460 176.117 -0.126 0.000 1.100 271 I CA 0.917 62.193 61.300 -0.039 0.000 1.374 271 I CB -1.793 36.253 38.000 0.077 0.000 1.057 271 I HN 0.103 nan 8.210 nan 0.000 0.413 272 G N 0.580 109.296 108.800 -0.141 0.000 2.421 272 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 272 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 272 G C 1.748 176.493 174.900 -0.259 0.000 1.171 272 G CA 0.628 45.636 45.100 -0.154 0.000 0.775 272 G HN 0.321 nan 8.290 nan 0.000 0.543 273 L N 0.973 121.937 121.223 -0.431 0.000 2.027 273 L HA 0.019 4.358 4.340 -0.001 0.000 0.206 273 L C 2.312 178.705 176.870 -0.796 0.000 1.074 273 L CA 2.467 56.877 54.840 -0.716 0.000 0.745 273 L CB -0.695 40.795 42.059 -0.949 0.000 0.898 273 L HN 0.274 nan 8.230 nan 0.000 0.433 274 D N -0.651 119.206 120.400 -0.905 0.000 2.116 274 D HA -0.235 4.405 4.640 -0.001 0.000 0.193 274 D C 2.121 178.380 176.300 -0.067 0.000 0.998 274 D CA 1.624 55.354 54.000 -0.450 0.000 0.836 274 D CB -0.069 40.510 40.800 -0.368 0.000 0.951 274 D HN 0.426 nan 8.370 nan 0.000 0.449 275 A N -0.039 122.729 122.820 -0.086 0.000 1.902 275 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 275 A C 2.172 179.773 177.584 0.028 0.000 1.181 275 A CA 2.050 54.094 52.037 0.013 0.000 0.623 275 A CB -0.794 18.206 19.000 0.000 0.000 0.818 275 A HN 0.324 nan 8.150 nan 0.000 0.443 276 E N -1.054 119.130 120.200 -0.026 0.000 2.072 276 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 276 E C 1.663 178.358 176.600 0.159 0.000 0.985 276 E CA 1.367 57.792 56.400 0.043 0.000 0.801 276 E CB -0.322 29.396 29.700 0.029 0.000 0.750 276 E HN 0.682 nan 8.360 nan 0.000 0.452 277 W N -0.714 120.519 121.300 -0.111 0.000 2.407 277 W HA 0.064 4.724 4.660 -0.001 0.000 0.305 277 W C 1.586 177.800 176.519 -0.509 0.000 1.196 277 W CA 0.754 57.921 57.345 -0.297 0.000 1.311 277 W CB -0.784 28.516 29.460 -0.267 0.000 1.135 277 W HN 0.097 nan 8.180 nan 0.000 0.514 278 F N -0.643 119.447 119.950 0.233 0.000 2.682 278 F HA 0.504 5.030 4.527 -0.001 0.000 0.308 278 F C 1.018 176.948 175.800 0.217 0.000 1.093 278 F CA 0.636 58.741 58.000 0.175 0.000 1.244 278 F CB 0.121 39.156 39.000 0.059 0.000 1.052 278 F HN -0.095 nan 8.300 nan 0.000 0.573 279 G N 0.039 108.992 108.800 0.255 0.000 2.640 279 G HA2 0.268 4.227 3.960 -0.001 0.000 0.686 279 G HA3 0.268 4.227 3.960 -0.001 0.000 0.686 279 G C -0.021 174.959 174.900 0.132 0.000 1.229 279 G CA -0.889 44.321 45.100 0.183 0.000 0.796 279 G HN 0.443 nan 8.290 nan 0.000 0.654 280 G N -0.125 108.729 108.800 0.090 0.000 2.667 280 G HA2 0.775 4.735 3.960 -0.001 0.000 0.250 280 G HA3 0.775 4.735 3.960 -0.001 0.000 0.250 280 G C 0.633 175.587 174.900 0.090 0.000 1.212 280 G CA 1.158 46.304 45.100 0.076 0.000 0.874 280 G HN 2.221 nan 8.290 nan 0.000 0.561 281 S N -0.957 114.803 115.700 0.099 0.000 2.607 281 S HA 0.406 4.875 4.470 -0.001 0.000 0.273 281 S C 0.406 175.073 174.600 0.112 0.000 1.148 281 S CA -0.562 57.708 58.200 0.116 0.000 0.833 281 S CB 2.136 65.433 63.200 0.161 0.000 1.130 281 S HN 0.445 nan 8.310 nan 0.000 0.470 282 E N 0.375 120.643 120.200 0.113 0.000 2.072 282 E HA 0.004 4.353 4.350 -0.001 0.000 0.191 282 E C 1.437 178.097 176.600 0.099 0.000 0.985 282 E CA 1.821 58.273 56.400 0.087 0.000 0.801 282 E CB -0.263 29.488 29.700 0.086 0.000 0.750 282 E HN 0.752 nan 8.360 nan 0.000 0.452 283 W N 0.554 121.860 121.300 0.010 0.000 2.335 283 W HA -0.210 4.450 4.660 -0.001 0.000 0.311 283 W C 2.405 178.930 176.519 0.009 0.000 1.213 283 W CA 2.087 59.437 57.345 0.008 0.000 1.274 283 W CB -0.445 29.018 29.460 0.006 0.000 1.148 283 W HN -0.046 nan 8.180 nan 0.000 0.498 284 S N 0.342 116.172 115.700 0.216 0.000 2.368 284 S HA -0.187 4.283 4.470 -0.001 0.000 0.225 284 S C 2.001 176.518 174.600 -0.138 0.000 1.030 284 S CA 1.522 59.746 58.200 0.039 0.000 0.999 284 S CB -1.035 62.276 63.200 0.184 0.000 0.844 284 S HN 0.415 nan 8.310 nan 0.000 0.459 285 A N 1.672 124.453 122.820 -0.065 0.000 1.877 285 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 285 A C 1.993 179.504 177.584 -0.121 0.000 1.186 285 A CA 1.533 53.532 52.037 -0.063 0.000 0.620 285 A CB -0.583 18.406 19.000 -0.017 0.000 0.822 285 A HN 0.563 nan 8.150 nan 0.000 0.443 286 E N -0.777 119.313 120.200 -0.183 0.000 2.110 286 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 286 E C 2.029 178.439 176.600 -0.316 0.000 0.988 286 E CA 1.218 57.491 56.400 -0.212 0.000 0.804 286 E CB -0.107 29.466 29.700 -0.211 0.000 0.745 286 E HN 0.735 nan 8.360 nan 0.000 0.458 287 E N 1.277 121.136 120.200 -0.569 0.000 2.051 287 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 287 E C 1.868 178.285 176.600 -0.305 0.000 0.991 287 E CA 1.083 57.105 56.400 -0.630 0.000 0.799 287 E CB -0.102 28.870 29.700 -1.213 0.000 0.748 287 E HN 0.107 nan 8.360 nan 0.000 0.449 288 I N 1.372 121.813 120.570 -0.215 0.000 2.252 288 I HA -0.187 3.983 4.170 -0.001 0.000 0.245 288 I C 1.690 177.793 176.117 -0.024 0.000 1.102 288 I CA 1.040 62.290 61.300 -0.082 0.000 1.385 288 I CB -1.546 36.429 38.000 -0.041 0.000 1.064 288 I HN 0.188 nan 8.210 nan 0.000 0.414 289 N N 1.413 120.103 118.700 -0.016 0.000 2.149 289 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 289 N C 1.776 177.308 175.510 0.037 0.000 1.019 289 N CA 1.225 54.321 53.050 0.077 0.000 0.857 289 N CB -0.245 38.278 38.487 0.061 0.000 0.997 289 N HN 0.436 nan 8.380 nan 0.000 0.426 290 K N 0.408 120.774 120.400 -0.056 0.000 2.025 290 K HA 0.069 4.388 4.320 -0.001 0.000 0.207 290 K C 2.096 178.636 176.600 -0.100 0.000 1.049 290 K CA 0.782 57.021 56.287 -0.081 0.000 0.933 290 K CB -0.111 32.318 32.500 -0.118 0.000 0.714 290 K HN 0.125 nan 8.250 nan 0.000 0.438 291 I N 1.460 121.973 120.570 -0.094 0.000 2.163 291 I HA -0.332 3.838 4.170 -0.001 0.000 0.243 291 I C 2.465 178.594 176.117 0.020 0.000 1.085 291 I CA 1.473 62.738 61.300 -0.059 0.000 1.347 291 I CB -0.369 37.634 38.000 0.005 0.000 1.044 291 I HN 0.239 nan 8.210 nan 0.000 0.408 292 Q N 0.687 120.477 119.800 -0.016 0.000 2.084 292 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 292 Q C 2.521 178.228 176.000 -0.489 0.000 0.978 292 Q CA 1.670 57.423 55.803 -0.084 0.000 0.844 292 Q CB -0.314 28.451 28.738 0.046 0.000 0.898 292 Q HN 0.588 nan 8.270 nan 0.000 0.426 293 A N 0.879 123.324 122.820 -0.624 0.000 1.883 293 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 293 A C 1.891 179.195 177.584 -0.467 0.000 1.186 293 A CA 1.384 52.935 52.037 -0.809 0.000 0.624 293 A CB -0.921 17.925 19.000 -0.256 0.000 0.822 293 A HN 0.456 nan 8.150 nan 0.000 0.444 294 F N -0.517 119.155 119.950 -0.463 0.000 2.120 294 F HA -0.180 4.346 4.527 -0.001 0.000 0.300 294 F C 1.643 177.040 175.800 -0.672 0.000 1.095 294 F CA 1.767 59.415 58.000 -0.588 0.000 1.249 294 F CB -0.292 38.244 39.000 -0.773 0.000 0.995 294 F HN 0.202 nan 8.300 nan 0.000 0.480 295 F N -0.088 119.665 119.950 -0.328 0.000 2.789 295 F HA 0.233 4.760 4.527 -0.001 0.000 0.300 295 F C 2.280 177.948 175.800 -0.220 0.000 1.132 295 F CA 0.499 58.316 58.000 -0.304 0.000 1.404 295 F CB -1.157 37.731 39.000 -0.186 0.000 1.114 295 F HN 0.047 nan 8.300 nan 0.000 0.584 296 A N 0.358 123.060 122.820 -0.197 0.000 1.978 296 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 296 A C 1.764 179.315 177.584 -0.054 0.000 1.170 296 A CA 2.032 53.984 52.037 -0.142 0.000 0.636 296 A CB -0.672 18.127 19.000 -0.335 0.000 0.810 296 A HN 0.415 nan 8.150 nan 0.000 0.448 297 D N -0.928 119.397 120.400 -0.126 0.000 2.388 297 D HA 0.110 4.750 4.640 -0.001 0.000 0.221 297 D C -0.051 176.220 176.300 -0.049 0.000 1.133 297 D CA -0.011 53.939 54.000 -0.083 0.000 0.831 297 D CB -0.045 40.682 40.800 -0.123 0.000 0.962 297 D HN 0.328 nan 8.370 nan 0.000 0.502 298 K N 0.746 121.162 120.400 0.027 0.000 2.270 298 K HA 0.293 4.613 4.320 -0.001 0.000 0.255 298 K C -0.186 176.543 176.600 0.216 0.000 0.936 298 K CA -0.787 55.596 56.287 0.161 0.000 0.809 298 K CB 2.160 34.832 32.500 0.286 0.000 1.131 298 K HN -0.085 nan 8.250 nan 0.000 0.427 299 E N 2.483 122.734 120.200 0.085 0.000 2.331 299 E HA 0.101 4.451 4.350 -0.001 0.000 0.272 299 E C -1.883 174.458 176.600 -0.431 0.000 1.036 299 E CA -2.252 54.102 56.400 -0.076 0.000 0.864 299 E CB 0.895 30.565 29.700 -0.051 0.000 1.035 299 E HN 0.286 nan 8.360 nan 0.000 0.408 300 P HA -0.158 nan 4.420 nan 0.000 0.216 300 P C 0.579 177.512 177.300 -0.613 0.000 1.150 300 P CA 1.294 63.651 63.100 -1.239 0.000 0.837 300 P CB 0.363 31.745 31.700 -0.530 0.000 0.786 301 E N -0.906 119.126 120.200 -0.280 0.000 2.204 301 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 301 E C 1.378 177.949 176.600 -0.048 0.000 0.990 301 E CA 1.238 57.571 56.400 -0.111 0.000 0.821 301 E CB -0.638 29.027 29.700 -0.060 0.000 0.750 301 E HN 0.280 nan 8.360 nan 0.000 0.477 302 D N -1.232 119.136 120.400 -0.052 0.000 2.398 302 D HA -0.019 4.621 4.640 -0.001 0.000 0.210 302 D C -0.651 175.796 176.300 0.246 0.000 1.094 302 D CA -0.214 53.834 54.000 0.079 0.000 0.839 302 D CB 0.173 41.024 40.800 0.085 0.000 0.963 302 D HN -0.035 nan 8.370 nan 0.000 0.506 303 Y N 1.395 121.825 120.300 0.217 0.000 2.712 303 Y HA 0.192 4.741 4.550 -0.001 0.000 0.333 303 Y C 1.338 177.393 175.900 0.259 0.000 1.225 303 Y CA -0.015 58.294 58.100 0.348 0.000 1.499 303 Y CB 0.252 38.885 38.460 0.289 0.000 1.288 303 Y HN -0.134 nan 8.280 nan 0.000 0.575 304 R N 1.393 122.094 120.500 0.336 0.000 2.960 304 R HA 0.455 4.795 4.340 -0.001 0.000 0.249 304 R C -0.288 176.015 176.300 0.004 0.000 1.192 304 R CA -1.463 54.620 56.100 -0.030 0.000 1.035 304 R CB 1.076 31.149 30.300 -0.378 0.000 1.234 304 R HN 0.621 nan 8.270 nan 0.000 0.493 305 R N 0.865 121.424 120.500 0.099 0.000 2.491 305 R HA 0.194 4.533 4.340 -0.001 0.000 0.283 305 R C -0.944 175.379 176.300 0.039 0.000 1.072 305 R CA 0.287 56.483 56.100 0.161 0.000 1.048 305 R CB 0.347 30.437 30.300 -0.350 0.000 0.983 305 R HN 0.443 nan 8.270 nan 0.000 0.450 306 Y N 1.989 122.624 120.300 0.559 0.000 2.499 306 Y HA 0.304 4.854 4.550 -0.001 0.000 0.347 306 Y C 0.033 176.168 175.900 0.391 0.000 0.987 306 Y CA -1.015 57.344 58.100 0.432 0.000 1.044 306 Y CB 1.576 40.199 38.460 0.273 0.000 1.245 306 Y HN 0.389 nan 8.280 nan 0.000 0.461 307 K N 3.115 123.740 120.400 0.375 0.000 2.336 307 K HA 0.060 4.380 4.320 -0.001 0.000 0.262 307 K C 1.213 177.899 176.600 0.143 0.000 0.992 307 K CA -0.221 56.232 56.287 0.277 0.000 0.927 307 K CB 0.581 33.127 32.500 0.078 0.000 0.956 307 K HN 0.699 nan 8.250 nan 0.000 0.495 308 I N 0.681 121.327 120.570 0.128 0.000 2.567 308 I HA -0.191 3.979 4.170 -0.001 0.000 0.257 308 I C 1.179 177.029 176.117 -0.445 0.000 1.184 308 I CA 1.602 62.870 61.300 -0.053 0.000 1.451 308 I CB -1.135 36.919 38.000 0.090 0.000 1.089 308 I HN 0.670 nan 8.210 nan 0.000 0.441 309 D N 1.196 121.322 120.400 -0.456 0.000 2.363 309 D HA 0.089 4.728 4.640 -0.001 0.000 0.226 309 D C 1.723 177.728 176.300 -0.491 0.000 1.020 309 D CA 1.048 54.598 54.000 -0.751 0.000 0.892 309 D CB -0.284 40.322 40.800 -0.323 0.000 0.900 309 D HN 0.557 nan 8.370 nan 0.000 0.531 310 G N 0.244 108.805 108.800 -0.399 0.000 2.213 310 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.226 310 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.226 310 G C 0.001 174.971 174.900 0.117 0.000 0.992 310 G CA 0.049 44.994 45.100 -0.258 0.000 0.632 310 G HN 0.538 nan 8.290 nan 0.000 0.511 311 E N 2.628 122.844 120.200 0.027 0.000 2.351 311 E HA 0.346 4.695 4.350 -0.001 0.000 0.266 311 E C -1.959 174.675 176.600 0.056 0.000 1.031 311 E CA -1.421 54.985 56.400 0.008 0.000 0.911 311 E CB 0.924 30.544 29.700 -0.134 0.000 0.986 311 E HN 0.264 nan 8.360 nan 0.000 0.446 312 P HA 0.109 nan 4.420 nan 0.000 0.278 312 P C -0.968 176.214 177.300 -0.197 0.000 1.238 312 P CA -0.040 63.097 63.100 0.061 0.000 0.794 312 P CB 0.516 32.299 31.700 0.139 0.000 0.955 313 F N 0.259 120.116 119.950 -0.154 0.000 2.378 313 F HA 0.239 4.765 4.527 -0.000 0.000 0.325 313 F C 2.150 177.884 175.800 -0.110 0.000 1.097 313 F CA -0.217 57.694 58.000 -0.148 0.000 1.079 313 F CB 0.525 39.401 39.000 -0.206 0.000 1.240 313 F HN 0.368 nan 8.300 nan 0.000 0.519 314 E N -0.021 120.240 120.200 0.102 0.000 2.097 314 E HA -0.224 4.125 4.350 -0.001 0.000 0.196 314 E C 0.449 177.086 176.600 0.061 0.000 1.000 314 E CA 1.149 57.586 56.400 0.060 0.000 0.804 314 E CB -0.109 29.616 29.700 0.042 0.000 0.740 314 E HN 0.509 nan 8.360 nan 0.000 0.454 315 E N 1.708 121.941 120.200 0.056 0.000 2.480 315 E HA -0.081 4.268 4.350 -0.001 0.000 0.258 315 E C -0.501 176.149 176.600 0.083 0.000 0.984 315 E CA -0.144 56.267 56.400 0.018 0.000 0.930 315 E CB 0.481 30.114 29.700 -0.112 0.000 0.936 315 E HN -0.121 nan 8.360 nan 0.000 0.466 316 K N 2.355 122.826 120.400 0.119 0.000 2.202 316 K HA 0.050 4.369 4.320 -0.001 0.000 0.264 316 K C -0.001 176.784 176.600 0.308 0.000 1.010 316 K CA -0.262 56.134 56.287 0.181 0.000 0.940 316 K CB 1.251 33.833 32.500 0.137 0.000 0.983 316 K HN 0.474 nan 8.250 nan 0.000 0.475 317 S N 1.755 117.663 115.700 0.346 0.000 2.626 317 S HA -0.069 4.401 4.470 -0.001 0.000 0.303 317 S C 1.321 175.997 174.600 0.127 0.000 1.256 317 S CA -0.203 58.172 58.200 0.291 0.000 1.069 317 S CB 0.032 63.431 63.200 0.331 0.000 0.807 317 S HN 0.518 nan 8.310 nan 0.000 0.500 318 L N 4.922 126.106 121.223 -0.066 0.000 2.341 318 L HA 0.118 4.458 4.340 -0.001 0.000 0.214 318 L C 0.294 176.895 176.870 -0.448 0.000 1.115 318 L CA 0.829 55.538 54.840 -0.217 0.000 0.820 318 L CB -0.103 41.794 42.059 -0.270 0.000 0.944 318 L HN 0.743 nan 8.230 nan 0.000 0.452 319 H N -0.267 118.858 119.070 0.092 0.000 2.379 319 H HA 0.233 4.789 4.556 -0.001 0.000 0.229 319 H C -1.799 173.656 175.328 0.211 0.000 1.423 319 H CA -1.436 54.735 56.048 0.206 0.000 1.375 319 H CB 0.803 30.768 29.762 0.338 0.000 1.592 319 H HN 0.162 nan 8.280 nan 0.000 0.507 320 P HA -0.084 nan 4.420 nan 0.000 0.225 320 P C 1.558 178.971 177.300 0.189 0.000 1.156 320 P CA 0.417 63.656 63.100 0.232 0.000 0.787 320 P CB 0.720 32.556 31.700 0.226 0.000 0.802 321 V N 0.787 120.817 119.914 0.193 0.000 2.358 321 V HA -0.113 4.006 4.120 -0.001 0.000 0.246 321 V C 2.879 179.073 176.094 0.166 0.000 1.047 321 V CA 2.429 64.854 62.300 0.208 0.000 1.035 321 V CB -1.815 30.155 31.823 0.245 0.000 0.658 321 V HN 0.154 nan 8.190 nan 0.000 0.452 322 G N -0.010 108.880 108.800 0.150 0.000 2.418 322 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 322 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 322 G C 1.569 176.427 174.900 -0.071 0.000 1.158 322 G CA 1.162 46.289 45.100 0.046 0.000 0.771 322 G HN 0.403 nan 8.290 nan 0.000 0.545 323 L N 1.078 122.161 121.223 -0.233 0.000 1.990 323 L HA -0.062 4.278 4.340 -0.001 0.000 0.213 323 L C 2.747 179.393 176.870 -0.372 0.000 1.072 323 L CA 1.494 55.938 54.840 -0.660 0.000 0.755 323 L CB -0.727 40.702 42.059 -1.051 0.000 0.889 323 L HN 0.303 nan 8.230 nan 0.000 0.432 324 I N -0.442 120.037 120.570 -0.152 0.000 2.151 324 I HA -0.383 3.787 4.170 -0.001 0.000 0.243 324 I C 2.572 178.582 176.117 -0.178 0.000 1.080 324 I CA 1.530 62.802 61.300 -0.047 0.000 1.339 324 I CB -0.693 37.392 38.000 0.142 0.000 1.039 324 I HN 0.417 nan 8.210 nan 0.000 0.409 325 A N 0.668 123.326 122.820 -0.270 0.000 1.902 325 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 325 A C 2.441 179.709 177.584 -0.526 0.000 1.181 325 A CA 2.465 54.066 52.037 -0.727 0.000 0.623 325 A CB -1.201 17.483 19.000 -0.525 0.000 0.818 325 A HN 0.553 nan 8.150 nan 0.000 0.443 326 T N -2.035 112.353 114.554 -0.277 0.000 2.821 326 T HA -0.127 4.223 4.350 -0.001 0.000 0.267 326 T C 1.665 176.282 174.700 -0.137 0.000 1.046 326 T CA 1.417 63.421 62.100 -0.160 0.000 1.139 326 T CB -0.523 68.324 68.868 -0.035 0.000 0.871 326 T HN 0.347 nan 8.240 nan 0.000 0.454 327 N N 2.204 120.811 118.700 -0.156 0.000 2.166 327 N HA 0.108 4.847 4.740 -0.001 0.000 0.186 327 N C 2.222 177.685 175.510 -0.078 0.000 1.019 327 N CA 1.500 54.492 53.050 -0.097 0.000 0.856 327 N CB -0.817 37.588 38.487 -0.137 0.000 0.993 327 N HN 0.627 nan 8.380 nan 0.000 0.426 328 A N 0.934 123.666 122.820 -0.146 0.000 1.873 328 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 328 A C 2.268 179.762 177.584 -0.151 0.000 1.186 328 A CA 1.368 53.334 52.037 -0.118 0.000 0.616 328 A CB -0.570 18.313 19.000 -0.194 0.000 0.823 328 A HN 0.301 nan 8.150 nan 0.000 0.442 329 M N -0.084 119.372 119.600 -0.240 0.000 2.159 329 M HA -0.094 4.385 4.480 -0.001 0.000 0.263 329 M C 2.002 178.235 176.300 -0.112 0.000 1.063 329 M CA 1.783 56.977 55.300 -0.178 0.000 1.110 329 M CB -0.424 32.079 32.600 -0.162 0.000 1.374 329 M HN 0.407 nan 8.290 nan 0.000 0.411 330 G N -0.674 108.078 108.800 -0.081 0.000 2.475 330 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.220 330 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.220 330 G C 1.357 176.243 174.900 -0.023 0.000 1.125 330 G CA 1.191 46.265 45.100 -0.044 0.000 0.755 330 G HN 0.568 nan 8.290 nan 0.000 0.565 331 S N 0.459 116.158 115.700 -0.000 0.000 2.440 331 S HA -0.075 4.394 4.470 -0.001 0.000 0.240 331 S C 2.125 176.728 174.600 0.005 0.000 1.014 331 S CA 0.738 58.968 58.200 0.049 0.000 0.980 331 S CB -0.202 63.082 63.200 0.140 0.000 0.775 331 S HN 0.380 nan 8.310 nan 0.000 0.499 332 L N 0.549 121.742 121.223 -0.051 0.000 2.265 332 L HA -0.088 4.252 4.340 -0.001 0.000 0.215 332 L C 2.365 179.213 176.870 -0.038 0.000 1.117 332 L CA 1.045 55.846 54.840 -0.066 0.000 0.782 332 L CB -0.430 41.575 42.059 -0.091 0.000 0.914 332 L HN 0.347 nan 8.230 nan 0.000 0.441 333 A N -2.295 120.509 122.820 -0.027 0.000 2.275 333 A HA 0.124 4.443 4.320 -0.001 0.000 0.212 333 A C 1.305 178.892 177.584 0.006 0.000 1.201 333 A CA 0.439 52.471 52.037 -0.009 0.000 0.843 333 A CB 0.187 19.180 19.000 -0.012 0.000 0.873 333 A HN 0.182 nan 8.150 nan 0.000 0.492 334 S N -0.231 115.481 115.700 0.020 0.000 2.606 334 S HA 0.225 4.694 4.470 -0.001 0.000 0.156 334 S C 0.771 175.420 174.600 0.081 0.000 1.308 334 S CA 0.230 58.453 58.200 0.038 0.000 1.228 334 S CB -0.064 63.156 63.200 0.034 0.000 1.568 334 S HN 0.785 nan 8.310 nan 0.000 0.397 335 V N -0.454 119.505 119.914 0.076 0.000 2.759 335 V HA 0.072 4.192 4.120 -0.001 0.000 0.256 335 V C 1.004 177.233 176.094 0.225 0.000 1.080 335 V CA 1.622 64.004 62.300 0.136 0.000 1.101 335 V CB -0.288 31.552 31.823 0.027 0.000 0.698 335 V HN 0.546 nan 8.190 nan 0.000 0.477 336 D N 1.283 121.756 120.400 0.120 0.000 2.368 336 D HA 0.255 4.894 4.640 -0.001 0.000 0.218 336 D C 1.165 177.485 176.300 0.032 0.000 1.112 336 D CA 0.704 54.753 54.000 0.082 0.000 0.834 336 D CB 0.518 41.343 40.800 0.043 0.000 0.953 336 D HN 0.612 nan 8.370 nan 0.000 0.505 337 G N 2.181 111.009 108.800 0.048 0.000 2.544 337 G HA2 0.142 4.102 3.960 -0.001 0.000 0.242 337 G HA3 0.142 4.102 3.960 -0.001 0.000 0.242 337 G C -1.091 173.761 174.900 -0.081 0.000 1.247 337 G CA -0.783 44.319 45.100 0.004 0.000 0.840 337 G HN -0.061 nan 8.290 nan 0.000 0.578 338 P HA -0.126 nan 4.420 nan 0.000 0.219 338 P C 0.220 177.170 177.300 -0.582 0.000 1.146 338 P CA 1.453 64.260 63.100 -0.489 0.000 0.808 338 P CB 0.076 31.305 31.700 -0.785 0.000 0.779 339 Y N -1.922 118.373 120.300 -0.008 0.000 2.481 339 Y HA 0.504 5.053 4.550 -0.001 0.000 0.247 339 Y C 2.384 178.294 175.900 0.016 0.000 1.151 339 Y CA -0.029 58.072 58.100 0.003 0.000 1.238 339 Y CB -0.771 37.702 38.460 0.023 0.000 1.179 339 Y HN -0.111 nan 8.280 nan 0.000 0.524 340 A N 0.977 123.866 122.820 0.115 0.000 1.877 340 A HA -0.235 4.084 4.320 -0.001 0.000 0.216 340 A C 2.179 179.839 177.584 0.126 0.000 1.186 340 A CA 2.196 54.336 52.037 0.172 0.000 0.620 340 A CB -0.351 18.797 19.000 0.248 0.000 0.822 340 A HN 0.305 nan 8.150 nan 0.000 0.443 341 K N 0.166 120.416 120.400 -0.250 0.000 2.025 341 K HA 0.040 4.359 4.320 -0.001 0.000 0.207 341 K C 1.995 178.555 176.600 -0.067 0.000 1.049 341 K CA 1.716 57.692 56.287 -0.519 0.000 0.933 341 K CB -0.625 31.378 32.500 -0.829 0.000 0.714 341 K HN 0.294 nan 8.250 nan 0.000 0.438 342 A N 1.243 124.062 122.820 -0.002 0.000 1.917 342 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 342 A C 2.021 179.707 177.584 0.170 0.000 1.182 342 A CA 2.031 54.127 52.037 0.099 0.000 0.633 342 A CB -0.812 18.264 19.000 0.126 0.000 0.819 342 A HN 0.508 nan 8.150 nan 0.000 0.448 343 N N -0.143 118.668 118.700 0.185 0.000 2.142 343 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 343 N C 1.777 177.448 175.510 0.269 0.000 1.023 343 N CA 1.643 54.811 53.050 0.198 0.000 0.852 343 N CB -0.245 38.334 38.487 0.153 0.000 0.998 343 N HN 0.295 nan 8.380 nan 0.000 0.424 344 V N 2.142 122.254 119.914 0.329 0.000 2.343 344 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 344 V C 1.686 178.113 176.094 0.554 0.000 1.051 344 V CA 1.625 64.206 62.300 0.468 0.000 1.036 344 V CB -0.455 31.716 31.823 0.581 0.000 0.654 344 V HN 0.183 nan 8.190 nan 0.000 0.451 345 D N -0.189 120.484 120.400 0.455 0.000 2.117 345 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 345 D C 1.979 178.507 176.300 0.381 0.000 0.982 345 D CA 1.036 55.305 54.000 0.448 0.000 0.828 345 D CB -0.266 40.710 40.800 0.293 0.000 0.967 345 D HN 0.342 nan 8.370 nan 0.000 0.464 346 L N 0.252 121.660 121.223 0.309 0.000 2.017 346 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 346 L C 2.093 179.143 176.870 0.299 0.000 1.073 346 L CA 1.421 56.417 54.840 0.260 0.000 0.745 346 L CB -0.779 41.412 42.059 0.220 0.000 0.894 346 L HN -0.071 nan 8.230 nan 0.000 0.432 347 F N -0.786 119.260 119.950 0.160 0.000 2.102 347 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 347 F C 2.333 178.186 175.800 0.090 0.000 1.105 347 F CA 1.830 59.877 58.000 0.077 0.000 1.239 347 F CB -0.982 38.053 39.000 0.059 0.000 0.991 347 F HN 0.347 nan 8.300 nan 0.000 0.474 348 W N 1.690 122.935 121.300 -0.092 0.000 2.305 348 W HA -0.302 4.358 4.660 -0.001 0.000 0.308 348 W C 1.116 177.533 176.519 -0.170 0.000 1.226 348 W CA 2.280 59.453 57.345 -0.287 0.000 1.253 348 W CB -0.856 28.453 29.460 -0.253 0.000 1.146 348 W HN 0.155 nan 8.180 nan 0.000 0.507 349 N N -0.842 117.956 118.700 0.163 0.000 2.314 349 N HA -0.000 4.739 4.740 -0.001 0.000 0.200 349 N C -0.661 174.878 175.510 0.048 0.000 1.135 349 N CA 0.285 53.407 53.050 0.120 0.000 0.835 349 N CB 0.271 38.877 38.487 0.198 0.000 0.989 349 N HN -0.221 nan 8.380 nan 0.000 0.478 350 T N 1.905 116.463 114.554 0.006 0.000 2.770 350 T HA 0.340 4.689 4.350 -0.001 0.000 0.283 350 T C -2.496 172.266 174.700 0.104 0.000 0.988 350 T CA -1.525 60.623 62.100 0.081 0.000 0.957 350 T CB 1.891 70.863 68.868 0.173 0.000 0.930 350 T HN -0.097 nan 8.240 nan 0.000 0.443 351 P HA 0.253 nan 4.420 nan 0.000 0.274 351 P C 0.150 177.439 177.300 -0.018 0.000 1.246 351 P CA -0.791 62.310 63.100 0.002 0.000 0.795 351 P CB 0.297 31.973 31.700 -0.040 0.000 1.006 352 V N -0.392 119.302 119.914 -0.368 0.000 3.032 352 V HA 0.132 4.252 4.120 -0.001 0.000 0.307 352 V C 0.571 176.530 176.094 -0.225 0.000 1.097 352 V CA -0.300 61.624 62.300 -0.627 0.000 1.191 352 V CB -0.183 31.207 31.823 -0.722 0.000 0.964 352 V HN 0.427 nan 8.190 nan 0.000 0.494 353 R N 2.053 122.468 120.500 -0.142 0.000 2.490 353 R HA 0.543 4.883 4.340 -0.001 0.000 0.278 353 R C 0.372 176.651 176.300 -0.034 0.000 1.069 353 R CA 0.349 56.434 56.100 -0.025 0.000 1.080 353 R CB 0.977 31.311 30.300 0.057 0.000 1.030 353 R HN 1.161 nan 8.270 nan 0.000 0.491 354 T N -0.123 114.428 114.554 -0.006 0.000 2.905 354 T HA 0.823 5.172 4.350 -0.001 0.000 0.283 354 T C 0.281 174.999 174.700 0.029 0.000 1.031 354 T CA -0.209 61.891 62.100 -0.000 0.000 1.002 354 T CB 1.665 70.528 68.868 -0.009 0.000 1.200 354 T HN 0.888 nan 8.240 nan 0.000 0.560 355 G N 0.802 109.621 108.800 0.032 0.000 2.707 355 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.686 355 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.686 355 G C 0.071 175.011 174.900 0.066 0.000 1.315 355 G CA -0.267 44.860 45.100 0.045 0.000 0.832 355 G HN 0.761 nan 8.290 nan 0.000 0.573 356 N N -0.291 118.448 118.700 0.066 0.000 2.512 356 N HA -0.023 4.717 4.740 -0.001 0.000 0.183 356 N C 2.012 177.596 175.510 0.124 0.000 1.073 356 N CA 0.812 53.910 53.050 0.080 0.000 0.911 356 N CB -0.004 38.518 38.487 0.057 0.000 0.964 356 N HN 0.524 nan 8.380 nan 0.000 0.447 357 R N 0.352 120.933 120.500 0.135 0.000 2.359 357 R HA 0.173 4.512 4.340 -0.001 0.000 0.231 357 R C 1.748 178.234 176.300 0.310 0.000 0.913 357 R CA -0.106 56.124 56.100 0.217 0.000 1.075 357 R CB 0.277 30.640 30.300 0.106 0.000 1.087 357 R HN 0.302 nan 8.270 nan 0.000 0.515 358 R N -0.529 120.104 120.500 0.220 0.000 2.148 358 R HA -0.197 4.143 4.340 -0.001 0.000 0.227 358 R C 1.611 178.025 176.300 0.190 0.000 1.103 358 R CA 1.432 57.640 56.100 0.180 0.000 0.983 358 R CB -0.747 29.609 30.300 0.093 0.000 0.874 358 R HN 0.296 nan 8.270 nan 0.000 0.451 359 Y N 1.041 121.424 120.300 0.138 0.000 2.040 359 Y HA -0.378 4.171 4.550 -0.001 0.000 0.275 359 Y C 2.145 178.126 175.900 0.135 0.000 1.171 359 Y CA 1.910 60.077 58.100 0.112 0.000 1.123 359 Y CB -0.795 37.740 38.460 0.124 0.000 0.963 359 Y HN 0.105 nan 8.280 nan 0.000 0.493 360 Y N 1.487 121.575 120.300 -0.354 0.000 2.163 360 Y HA -0.147 4.403 4.550 -0.001 0.000 0.288 360 Y C 2.030 177.759 175.900 -0.285 0.000 1.136 360 Y CA 2.027 59.787 58.100 -0.566 0.000 1.147 360 Y CB -0.840 37.207 38.460 -0.689 0.000 0.987 360 Y HN 0.366 nan 8.280 nan 0.000 0.509 361 D N -0.247 120.130 120.400 -0.039 0.000 2.133 361 D HA -0.240 4.399 4.640 -0.001 0.000 0.192 361 D C 1.672 177.965 176.300 -0.012 0.000 1.001 361 D CA 1.824 55.843 54.000 0.031 0.000 0.844 361 D CB -0.253 40.664 40.800 0.196 0.000 0.944 361 D HN 0.310 nan 8.370 nan 0.000 0.447 362 N N -0.402 118.262 118.700 -0.059 0.000 2.270 362 N HA -0.058 4.681 4.740 -0.001 0.000 0.181 362 N C 1.561 176.983 175.510 -0.147 0.000 1.016 362 N CA 0.435 53.434 53.050 -0.084 0.000 0.870 362 N CB -0.489 37.921 38.487 -0.129 0.000 0.979 362 N HN 0.287 nan 8.380 nan 0.000 0.431 363 C N 0.340 119.461 119.300 -0.299 0.000 2.432 363 C HA -0.011 4.449 4.460 -0.001 0.000 0.277 363 C C 2.522 177.246 174.990 -0.443 0.000 1.249 363 C CA 0.213 58.969 59.018 -0.436 0.000 1.725 363 C CB -1.047 26.432 27.740 -0.435 0.000 2.028 363 C HN 0.327 nan 8.230 nan 0.000 0.477 364 L N -0.451 120.578 121.223 -0.322 0.000 2.083 364 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 364 L C 2.128 178.991 176.870 -0.010 0.000 1.083 364 L CA 1.667 56.406 54.840 -0.168 0.000 0.752 364 L CB -1.435 40.468 42.059 -0.260 0.000 0.899 364 L HN 0.456 nan 8.230 nan 0.000 0.433 365 Y N -0.874 119.385 120.300 -0.069 0.000 2.114 365 Y HA -0.297 4.252 4.550 -0.001 0.000 0.284 365 Y C 2.511 178.516 175.900 0.175 0.000 1.143 365 Y CA 1.296 59.478 58.100 0.137 0.000 1.135 365 Y CB 0.025 38.577 38.460 0.153 0.000 0.980 365 Y HN 0.137 nan 8.280 nan 0.000 0.499 366 L N -0.395 120.999 121.223 0.285 0.000 2.017 366 L HA -0.214 4.126 4.340 -0.001 0.000 0.208 366 L C 1.994 178.941 176.870 0.128 0.000 1.073 366 L CA 1.740 56.684 54.840 0.175 0.000 0.745 366 L CB -1.265 40.800 42.059 0.010 0.000 0.894 366 L HN 0.209 nan 8.230 nan 0.000 0.432 367 F N 0.168 120.165 119.950 0.079 0.000 2.120 367 F HA -0.216 4.310 4.527 -0.001 0.000 0.300 367 F C 2.573 178.475 175.800 0.170 0.000 1.095 367 F CA 1.175 59.229 58.000 0.090 0.000 1.249 367 F CB -1.607 37.458 39.000 0.108 0.000 0.995 367 F HN 0.219 nan 8.300 nan 0.000 0.480 368 A N -0.437 122.530 122.820 0.244 0.000 1.902 368 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 368 A C 2.306 180.058 177.584 0.280 0.000 1.181 368 A CA 1.541 53.608 52.037 0.050 0.000 0.623 368 A CB -0.608 18.093 19.000 -0.498 0.000 0.818 368 A HN 0.196 nan 8.150 nan 0.000 0.443 369 M N -0.433 119.459 119.600 0.487 0.000 2.080 369 M HA -0.103 4.377 4.480 -0.001 0.000 0.260 369 M C 2.208 178.776 176.300 0.447 0.000 1.068 369 M CA 1.396 57.043 55.300 0.578 0.000 1.109 369 M CB -1.310 31.554 32.600 0.441 0.000 1.342 369 M HN 0.425 nan 8.290 nan 0.000 0.405 370 L N -0.557 120.870 121.223 0.340 0.000 1.994 370 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 370 L C 2.693 179.762 176.870 0.332 0.000 1.071 370 L CA 1.413 56.426 54.840 0.288 0.000 0.745 370 L CB -0.940 41.230 42.059 0.184 0.000 0.892 370 L HN 0.270 nan 8.230 nan 0.000 0.431 371 A N -0.113 122.936 122.820 0.383 0.000 1.902 371 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 371 A C 2.169 179.823 177.584 0.116 0.000 1.181 371 A CA 1.440 53.652 52.037 0.293 0.000 0.623 371 A CB -0.694 18.437 19.000 0.219 0.000 0.818 371 A HN 0.390 nan 8.150 nan 0.000 0.443 372 L N 0.429 121.660 121.223 0.014 0.000 2.395 372 L HA -0.051 4.289 4.340 -0.001 0.000 0.218 372 L C 2.225 179.011 176.870 -0.141 0.000 1.130 372 L CA 1.092 55.757 54.840 -0.291 0.000 0.826 372 L CB -0.061 41.486 42.059 -0.853 0.000 0.941 372 L HN 0.541 nan 8.230 nan 0.000 0.451 373 S N -1.260 114.575 115.700 0.224 0.000 2.556 373 S HA 0.239 4.709 4.470 -0.001 0.000 0.216 373 S C 1.386 176.123 174.600 0.229 0.000 0.970 373 S CA 0.225 58.643 58.200 0.365 0.000 0.912 373 S CB 0.510 63.984 63.200 0.457 0.000 0.790 373 S HN 0.432 nan 8.310 nan 0.000 0.504 374 G N 1.940 110.854 108.800 0.190 0.000 2.160 374 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.244 374 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.244 374 G C 0.328 175.303 174.900 0.126 0.000 1.022 374 G CA 0.226 45.445 45.100 0.199 0.000 0.741 374 G HN 0.537 nan 8.290 nan 0.000 0.508 375 N N -0.645 118.140 118.700 0.142 0.000 2.177 375 N HA 0.169 4.908 4.740 -0.001 0.000 0.218 375 N C -0.128 175.474 175.510 0.154 0.000 1.182 375 N CA -0.231 52.876 53.050 0.095 0.000 0.882 375 N CB 0.419 38.981 38.487 0.126 0.000 1.052 375 N HN 0.489 nan 8.380 nan 0.000 0.519 376 F N 2.332 122.311 119.950 0.048 0.000 2.309 376 F HA 0.302 4.829 4.527 -0.001 0.000 0.366 376 F C -0.021 175.838 175.800 0.099 0.000 1.104 376 F CA -0.714 57.389 58.000 0.171 0.000 1.179 376 F CB 0.288 39.424 39.000 0.227 0.000 1.437 376 F HN -0.398 nan 8.300 nan 0.000 0.528 377 K N 5.442 125.883 120.400 0.067 0.000 2.166 377 K HA 0.532 4.852 4.320 -0.001 0.000 0.245 377 K C -0.550 175.470 176.600 -0.966 0.000 0.967 377 K CA -0.983 54.782 56.287 -0.871 0.000 0.863 377 K CB 2.661 34.291 32.500 -1.449 0.000 1.107 377 K HN 0.492 nan 8.250 nan 0.000 0.436 378 I N 1.449 121.285 120.570 -1.224 0.000 2.371 378 I HA 0.136 4.305 4.170 -0.001 0.000 0.290 378 I C -0.739 174.517 176.117 -1.435 0.000 1.028 378 I CA -0.357 60.103 61.300 -1.400 0.000 1.345 378 I CB 0.455 37.725 38.000 -1.218 0.000 1.407 378 I HN 0.353 nan 8.210 nan 0.000 0.501 379 W N 6.517 127.131 121.300 -1.143 0.000 2.294 379 W HA 0.464 5.124 4.660 -0.001 0.000 0.314 379 W C -0.474 175.889 176.519 -0.261 0.000 1.044 379 W CA -0.431 56.557 57.345 -0.594 0.000 1.284 379 W CB 0.641 29.699 29.460 -0.669 0.000 1.231 379 W HN 0.204 nan 8.180 nan 0.000 0.419 380 F N 4.401 124.355 119.950 0.008 0.000 2.378 380 F HA 0.468 4.994 4.527 -0.001 0.000 0.325 380 F C -1.247 174.274 175.800 -0.465 0.000 1.097 380 F CA -2.105 55.813 58.000 -0.137 0.000 1.079 380 F CB 0.162 39.103 39.000 -0.099 0.000 1.240 380 F HN 0.088 nan 8.300 nan 0.000 0.519 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.783 63.100 -0.528 0.000 0.800 381 P CB 0.000 31.354 31.700 -0.577 0.000 0.726