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 1efk_1_C DATA FIRST_RESID 21 DATA SEQUENCE IKEKGKPLXL NPRTNKGXAF TLQERQXLGL QGLLPPKIET QDIQALRFHR DATA SEQUENCE NLKKXTSPLE KYIYIXGIQE RNEKLFYRIL QDDIESLXPI VYTPTVGLAC DATA SEQUENCE SQYGHIFRRP KGLFISISDR GHVRSIVDNW PENHVKAVVV TDGERILGLG DATA SEQUENCE DLGVYGXGIP VGKLCLYTAC AGIRPDRCLP VCIDVGTDNI ALLKDPFYXG DATA SEQUENCE LYQKRDRTQQ YDDLIDEFXK AITDRYGRNT LIQFEDFGNH NAFRFLRKYR DATA SEQUENCE EKYCTFNDDI QGTAAVALAG LLAAQKVISK PISEHKILFL GAGEAALGIA DATA SEQUENCE NLIVXSXVEN GLSEQEAQKK IWXFDKYGLL VKGRKAKIDS YQEPFTHSAP DATA SEQUENCE ESIPDTFEDA VNILKPSTII GVAGAGRLFT PDVIRAXASI NERPVIFALS DATA SEQUENCE NPTAQAECTA EEAYTLTEGR CLFASGSPFG PVKLTDGRVF TPGQGNNVYI DATA SEQUENCE FPGVALAVIL CNTRHISDSV FLEAAKALTS QLTDEELAQG RLYPPLANIQ DATA SEQUENCE EVSINIAIKV TEYLYANKXA FRYPEPEDKA KYVKERTWRS EYDSLLPDVY DATA SEQUENCE EWP 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.135 176.117 0.030 0.000 1.063 21 I CA 0.000 61.325 61.300 0.041 0.000 1.566 21 I CB 0.000 38.029 38.000 0.049 0.000 1.214 22 K N 2.153 122.566 120.400 0.022 0.000 2.404 22 K HA 0.212 4.531 4.320 -0.001 0.000 0.194 22 K C 0.271 176.875 176.600 0.005 0.000 1.023 22 K CA 0.180 56.475 56.287 0.014 0.000 1.094 22 K CB 0.517 33.025 32.500 0.013 0.000 0.841 22 K HN 0.361 nan 8.250 nan 0.000 0.523 23 E N 1.375 121.577 120.200 0.003 0.000 2.355 23 E HA 0.295 4.644 4.350 -0.001 0.000 0.261 23 E C -1.064 175.527 176.600 -0.015 0.000 0.943 23 E CA -0.562 55.834 56.400 -0.007 0.000 0.806 23 E CB 1.445 31.138 29.700 -0.011 0.000 1.286 23 E HN 0.046 nan 8.360 nan 0.000 0.424 24 K N -0.969 119.414 120.400 -0.029 0.000 2.372 24 K HA 0.848 5.167 4.320 -0.001 0.000 0.251 24 K C 0.240 176.803 176.600 -0.062 0.000 1.055 24 K CA -0.533 55.725 56.287 -0.048 0.000 0.879 24 K CB 1.044 33.516 32.500 -0.047 0.000 1.384 24 K HN 0.627 nan 8.250 nan 0.000 0.465 25 G N 0.913 109.658 108.800 -0.091 0.000 2.796 25 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.226 25 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.226 25 G C 0.420 175.261 174.900 -0.098 0.000 1.381 25 G CA 0.474 45.516 45.100 -0.096 0.000 0.867 25 G HN 0.893 nan 8.290 nan 0.000 0.552 26 K N 0.636 120.985 120.400 -0.085 0.000 2.169 26 K HA -0.199 4.120 4.320 -0.001 0.000 0.213 26 K C 0.152 176.721 176.600 -0.051 0.000 1.050 26 K CA 3.016 59.261 56.287 -0.070 0.000 0.935 26 K CB -1.005 31.465 32.500 -0.050 0.000 0.722 26 K HN 0.397 nan 8.250 nan 0.000 0.468 27 P HA -0.173 nan 4.420 nan 0.000 0.217 27 P C 0.418 177.709 177.300 -0.015 0.000 1.148 27 P CA 0.973 64.057 63.100 -0.027 0.000 0.834 27 P CB 0.043 31.727 31.700 -0.027 0.000 0.783 31 N N 3.283 121.986 118.700 0.005 0.000 2.415 31 N HA 0.215 4.954 4.740 -0.001 0.000 0.246 31 N C -1.626 173.894 175.510 0.016 0.000 1.078 31 N CA -1.979 51.070 53.050 -0.003 0.000 0.942 31 N CB 1.367 39.852 38.487 -0.004 0.000 1.140 31 N HN -0.049 nan 8.380 nan 0.000 0.501 32 P HA -0.169 nan 4.420 nan 0.000 0.219 32 P C 1.069 178.392 177.300 0.039 0.000 1.146 32 P CA 0.898 64.002 63.100 0.006 0.000 0.808 32 P CB 0.446 32.124 31.700 -0.036 0.000 0.779 33 R N 0.303 120.821 120.500 0.031 0.000 2.193 33 R HA -0.073 4.266 4.340 -0.001 0.000 0.229 33 R C 1.966 178.322 176.300 0.094 0.000 1.110 33 R CA 2.119 58.257 56.100 0.063 0.000 0.988 33 R CB -0.930 29.383 30.300 0.023 0.000 0.871 33 R HN 0.322 nan 8.270 nan 0.000 0.458 34 T N -4.306 110.293 114.554 0.074 0.000 2.958 34 T HA 0.157 4.507 4.350 -0.001 0.000 0.256 34 T C 0.423 175.166 174.700 0.071 0.000 0.983 34 T CA -0.423 61.727 62.100 0.083 0.000 0.924 34 T CB -0.251 68.678 68.868 0.102 0.000 1.136 34 T HN 0.019 nan 8.240 nan 0.000 0.506 35 N N 1.987 120.733 118.700 0.077 0.000 2.412 35 N HA 0.112 4.851 4.740 -0.001 0.000 0.258 35 N C 0.509 175.900 175.510 -0.199 0.000 1.236 35 N CA 0.411 53.509 53.050 0.081 0.000 0.882 35 N CB 0.772 39.307 38.487 0.080 0.000 1.066 35 N HN 0.311 nan 8.380 nan 0.000 0.465 36 K N 1.997 122.026 120.400 -0.618 0.000 2.374 36 K HA 0.198 4.517 4.320 -0.001 0.000 0.202 36 K C 0.506 176.782 176.600 -0.539 0.000 1.040 36 K CA 0.233 55.885 56.287 -1.059 0.000 1.085 36 K CB 0.100 31.372 32.500 -2.047 0.000 0.873 36 K HN 0.865 nan 8.250 nan 0.000 0.539 40 F N 2.989 122.875 119.950 -0.107 0.000 2.504 40 F HA 0.368 4.894 4.527 -0.001 0.000 0.369 40 F C 1.720 177.492 175.800 -0.047 0.000 1.082 40 F CA 1.163 59.107 58.000 -0.094 0.000 1.216 40 F CB 1.037 39.989 39.000 -0.080 0.000 1.108 40 F HN 0.285 nan 8.300 nan 0.000 0.554 41 T N 1.432 116.080 114.554 0.156 0.000 2.748 41 T HA 0.045 4.394 4.350 -0.001 0.000 0.304 41 T C 1.033 175.782 174.700 0.083 0.000 1.041 41 T CA -0.786 61.370 62.100 0.093 0.000 1.033 41 T CB 0.845 69.753 68.868 0.067 0.000 0.995 41 T HN 0.587 nan 8.240 nan 0.000 0.536 42 L N 0.628 121.882 121.223 0.050 0.000 2.056 42 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 42 L C 2.996 179.878 176.870 0.020 0.000 1.078 42 L CA 1.667 56.525 54.840 0.030 0.000 0.749 42 L CB -0.879 41.193 42.059 0.021 0.000 0.901 42 L HN 0.786 nan 8.230 nan 0.000 0.433 43 Q N -0.748 119.067 119.800 0.025 0.000 2.226 43 Q HA -0.234 4.105 4.340 -0.001 0.000 0.204 43 Q C 2.039 178.049 176.000 0.017 0.000 0.975 43 Q CA 1.765 57.578 55.803 0.017 0.000 0.866 43 Q CB 0.040 28.791 28.738 0.022 0.000 0.915 43 Q HN 0.655 nan 8.270 nan 0.000 0.440 44 E N 0.031 120.254 120.200 0.038 0.000 2.033 44 E HA -0.112 4.237 4.350 -0.001 0.000 0.189 44 E C 2.038 178.623 176.600 -0.024 0.000 0.979 44 E CA 0.445 56.872 56.400 0.045 0.000 0.802 44 E CB 0.112 29.900 29.700 0.146 0.000 0.763 44 E HN 0.178 nan 8.360 nan 0.000 0.449 45 R N 0.792 121.271 120.500 -0.035 0.000 2.105 45 R HA -0.113 4.226 4.340 -0.001 0.000 0.239 45 R C 1.169 177.417 176.300 -0.086 0.000 1.135 45 R CA 1.093 57.128 56.100 -0.108 0.000 0.967 45 R CB -0.089 30.172 30.300 -0.065 0.000 0.861 45 R HN 0.247 nan 8.270 nan 0.000 0.442 49 G N 1.518 110.261 108.800 -0.096 0.000 2.272 49 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.280 49 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.280 49 G C 0.312 175.138 174.900 -0.124 0.000 1.067 49 G CA 0.679 45.723 45.100 -0.094 0.000 0.902 49 G HN 0.352 nan 8.290 nan 0.000 0.500 50 L N -0.983 120.146 121.223 -0.157 0.000 2.817 50 L HA 0.253 4.593 4.340 -0.001 0.000 0.248 50 L C 1.348 178.138 176.870 -0.132 0.000 1.133 50 L CA -0.355 54.369 54.840 -0.193 0.000 0.935 50 L CB 0.152 41.997 42.059 -0.357 0.000 1.266 50 L HN 0.197 nan 8.230 nan 0.000 0.535 51 Q N 1.204 120.947 119.800 -0.095 0.000 2.247 51 Q HA 0.131 4.470 4.340 -0.001 0.000 0.288 51 Q C 1.125 177.094 176.000 -0.052 0.000 1.079 51 Q CA 1.365 57.131 55.803 -0.062 0.000 0.932 51 Q CB 0.917 29.627 28.738 -0.046 0.000 1.133 51 Q HN 0.470 nan 8.270 nan 0.000 0.377 52 G N 2.464 111.240 108.800 -0.041 0.000 2.284 52 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.216 52 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.216 52 G C 0.646 175.526 174.900 -0.033 0.000 1.009 52 G CA 0.154 45.235 45.100 -0.032 0.000 0.625 52 G HN 0.546 nan 8.290 nan 0.000 0.501 53 L N 0.414 121.608 121.223 -0.049 0.000 2.558 53 L HA 0.515 4.854 4.340 -0.001 0.000 0.225 53 L C 0.804 177.655 176.870 -0.032 0.000 1.128 53 L CA 0.417 55.229 54.840 -0.047 0.000 0.868 53 L CB 0.046 42.062 42.059 -0.073 0.000 1.006 53 L HN 0.190 nan 8.230 nan 0.000 0.454 54 L N -1.010 120.199 121.223 -0.024 0.000 2.388 54 L HA 0.500 4.839 4.340 -0.001 0.000 0.264 54 L C -2.296 174.581 176.870 0.011 0.000 0.998 54 L CA -1.868 52.975 54.840 0.006 0.000 0.817 54 L CB 1.891 43.965 42.059 0.024 0.000 1.338 54 L HN -0.253 nan 8.230 nan 0.000 0.414 55 P HA 0.089 nan 4.420 nan 0.000 0.267 55 P C -2.162 175.150 177.300 0.020 0.000 1.200 55 P CA -0.859 62.252 63.100 0.018 0.000 0.772 55 P CB -0.046 31.668 31.700 0.023 0.000 0.855 56 P HA -0.053 nan 4.420 nan 0.000 0.274 56 P C -0.159 177.153 177.300 0.020 0.000 1.370 56 P CA 0.896 64.004 63.100 0.014 0.000 0.760 56 P CB -0.036 31.669 31.700 0.009 0.000 1.308 57 K N 0.857 121.273 120.400 0.027 0.000 2.345 57 K HA 0.401 4.720 4.320 -0.001 0.000 0.255 57 K C -0.590 176.034 176.600 0.040 0.000 0.934 57 K CA -0.844 55.461 56.287 0.030 0.000 0.801 57 K CB 1.102 33.619 32.500 0.029 0.000 1.137 57 K HN -0.258 nan 8.250 nan 0.000 0.424 58 I N 3.465 124.059 120.570 0.040 0.000 2.359 58 I HA 0.345 4.514 4.170 -0.001 0.000 0.294 58 I C 0.204 176.348 176.117 0.046 0.000 0.987 58 I CA -0.413 60.916 61.300 0.048 0.000 1.225 58 I CB 1.100 39.127 38.000 0.045 0.000 1.366 58 I HN 0.796 nan 8.210 nan 0.000 0.466 59 E N 3.434 123.665 120.200 0.052 0.000 2.303 59 E HA 0.619 4.968 4.350 -0.001 0.000 0.254 59 E C -0.360 176.279 176.600 0.066 0.000 0.979 59 E CA -0.722 55.711 56.400 0.055 0.000 0.843 59 E CB 2.122 31.858 29.700 0.060 0.000 1.245 59 E HN 0.681 nan 8.360 nan 0.000 0.413 60 T N -2.653 111.941 114.554 0.068 0.000 2.924 60 T HA 0.150 4.499 4.350 -0.001 0.000 0.291 60 T C 0.774 175.521 174.700 0.079 0.000 1.045 60 T CA -0.754 61.391 62.100 0.074 0.000 1.015 60 T CB 1.864 70.757 68.868 0.040 0.000 1.103 60 T HN 0.489 nan 8.240 nan 0.000 0.496 61 Q N 0.294 120.128 119.800 0.057 0.000 2.181 61 Q HA -0.209 4.130 4.340 -0.001 0.000 0.205 61 Q C 1.091 177.072 176.000 -0.032 0.000 0.980 61 Q CA 2.428 58.206 55.803 -0.042 0.000 0.862 61 Q CB -0.314 28.221 28.738 -0.337 0.000 0.905 61 Q HN 0.851 nan 8.270 nan 0.000 0.429 62 D N 0.150 120.540 120.400 -0.018 0.000 2.123 62 D HA -0.195 4.445 4.640 -0.001 0.000 0.196 62 D C 1.720 178.042 176.300 0.037 0.000 0.992 62 D CA 1.649 55.652 54.000 0.005 0.000 0.833 62 D CB -0.141 40.662 40.800 0.004 0.000 0.954 62 D HN 0.347 nan 8.370 nan 0.000 0.455 63 I N 0.623 121.218 120.570 0.042 0.000 2.202 63 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 63 I C 2.249 178.405 176.117 0.065 0.000 1.091 63 I CA 1.162 62.494 61.300 0.054 0.000 1.368 63 I CB -0.540 37.491 38.000 0.051 0.000 1.058 63 I HN 0.033 nan 8.210 nan 0.000 0.410 64 Q N 1.235 121.073 119.800 0.063 0.000 2.124 64 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 64 Q C 2.496 178.534 176.000 0.064 0.000 0.977 64 Q CA 1.718 57.564 55.803 0.071 0.000 0.850 64 Q CB -0.387 28.397 28.738 0.078 0.000 0.901 64 Q HN 0.592 nan 8.270 nan 0.000 0.429 65 A N 0.962 123.806 122.820 0.039 0.000 1.972 65 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 65 A C 2.054 179.709 177.584 0.118 0.000 1.169 65 A CA 0.920 52.978 52.037 0.034 0.000 0.635 65 A CB -0.550 18.480 19.000 0.050 0.000 0.810 65 A HN 0.314 nan 8.150 nan 0.000 0.446 66 L N -1.216 120.086 121.223 0.131 0.000 2.093 66 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 66 L C 2.752 179.697 176.870 0.124 0.000 1.085 66 L CA 1.396 56.328 54.840 0.154 0.000 0.755 66 L CB -0.262 41.859 42.059 0.104 0.000 0.904 66 L HN 0.451 nan 8.230 nan 0.000 0.435 67 R N -0.792 119.771 120.500 0.106 0.000 2.120 67 R HA -0.237 4.102 4.340 -0.001 0.000 0.234 67 R C 2.237 178.611 176.300 0.123 0.000 1.123 67 R CA 1.600 57.761 56.100 0.101 0.000 0.975 67 R CB -0.244 30.119 30.300 0.105 0.000 0.866 67 R HN 0.294 nan 8.270 nan 0.000 0.446 68 F N 0.246 120.172 119.950 -0.040 0.000 2.098 68 F HA -0.093 4.433 4.527 -0.002 0.000 0.294 68 F C 1.728 177.488 175.800 -0.066 0.000 1.107 68 F CA 1.858 59.808 58.000 -0.083 0.000 1.234 68 F CB -0.300 38.512 39.000 -0.313 0.000 1.002 68 F HN 0.093 nan 8.300 nan 0.000 0.472 69 H N -0.992 118.100 119.070 0.036 0.000 2.423 69 H HA -0.061 4.494 4.556 -0.001 0.000 0.297 69 H C 2.208 177.471 175.328 -0.107 0.000 1.075 69 H CA 1.284 57.285 56.048 -0.079 0.000 1.342 69 H CB -0.112 29.703 29.762 0.088 0.000 1.395 69 H HN 0.046 nan 8.280 nan 0.000 0.530 70 R N 0.761 121.290 120.500 0.048 0.000 2.073 70 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 70 R C 1.859 178.128 176.300 -0.053 0.000 1.134 70 R CA 1.717 57.825 56.100 0.012 0.000 0.952 70 R CB -0.306 30.009 30.300 0.025 0.000 0.850 70 R HN 0.392 nan 8.270 nan 0.000 0.433 71 N N -0.619 118.023 118.700 -0.097 0.000 2.106 71 N HA -0.086 4.653 4.740 -0.001 0.000 0.188 71 N C 1.544 176.932 175.510 -0.204 0.000 1.029 71 N CA 0.847 53.806 53.050 -0.152 0.000 0.848 71 N CB -0.081 38.321 38.487 -0.143 0.000 1.007 71 N HN 0.094 nan 8.380 nan 0.000 0.423 72 L N 1.391 122.442 121.223 -0.286 0.000 2.127 72 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 72 L C 1.971 178.772 176.870 -0.114 0.000 1.089 72 L CA 1.405 56.097 54.840 -0.247 0.000 0.757 72 L CB -0.256 41.473 42.059 -0.550 0.000 0.899 72 L HN 0.219 nan 8.230 nan 0.000 0.434 73 K N 0.607 120.954 120.400 -0.089 0.000 2.063 73 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 73 K C 1.007 177.583 176.600 -0.039 0.000 1.048 73 K CA 1.022 57.287 56.287 -0.035 0.000 0.928 73 K CB -0.222 32.269 32.500 -0.016 0.000 0.713 73 K HN 0.385 nan 8.250 nan 0.000 0.442 77 S N 2.603 118.314 115.700 0.019 0.000 2.565 77 S HA 0.649 5.118 4.470 -0.001 0.000 0.290 77 S C -2.081 172.551 174.600 0.052 0.000 1.150 77 S CA -1.465 56.753 58.200 0.029 0.000 1.058 77 S CB 1.893 65.106 63.200 0.022 0.000 1.032 77 S HN 0.138 nan 8.310 nan 0.000 0.510 78 P HA -0.015 nan 4.420 nan 0.000 0.216 78 P C 1.382 178.750 177.300 0.114 0.000 1.153 78 P CA 0.333 63.480 63.100 0.080 0.000 0.844 78 P CB 0.133 31.863 31.700 0.050 0.000 0.787 79 L N -0.004 121.261 121.223 0.069 0.000 2.201 79 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 79 L C 2.158 179.119 176.870 0.152 0.000 1.105 79 L CA 1.796 56.684 54.840 0.080 0.000 0.775 79 L CB -1.078 40.980 42.059 -0.003 0.000 0.913 79 L HN -0.065 nan 8.230 nan 0.000 0.440 80 E N -0.586 119.680 120.200 0.109 0.000 2.107 80 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 80 E C 1.975 178.670 176.600 0.159 0.000 0.982 80 E CA 0.912 57.373 56.400 0.102 0.000 0.809 80 E CB 0.147 29.876 29.700 0.049 0.000 0.756 80 E HN 0.528 nan 8.360 nan 0.000 0.459 81 K N -0.342 120.164 120.400 0.177 0.000 2.103 81 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 81 K C 2.107 178.870 176.600 0.272 0.000 1.052 81 K CA 1.133 57.558 56.287 0.231 0.000 0.945 81 K CB -0.312 32.302 32.500 0.190 0.000 0.722 81 K HN 0.178 nan 8.250 nan 0.000 0.443 82 Y N 1.947 122.324 120.300 0.129 0.000 2.097 82 Y HA -0.239 4.310 4.550 -0.002 0.000 0.282 82 Y C 1.882 177.851 175.900 0.115 0.000 1.152 82 Y CA 1.543 59.713 58.100 0.118 0.000 1.136 82 Y CB -0.242 38.270 38.460 0.087 0.000 0.975 82 Y HN -0.098 nan 8.280 nan 0.000 0.498 83 I N -0.675 120.046 120.570 0.253 0.000 2.335 83 I HA -0.324 3.845 4.170 -0.001 0.000 0.251 83 I C 2.137 178.309 176.117 0.091 0.000 1.129 83 I CA 1.602 62.974 61.300 0.121 0.000 1.402 83 I CB -0.582 37.515 38.000 0.162 0.000 1.069 83 I HN 0.349 nan 8.210 nan 0.000 0.424 84 Y N 2.144 122.455 120.300 0.020 0.000 2.153 84 Y HA -0.026 4.523 4.550 -0.002 0.000 0.289 84 Y C 1.507 177.455 175.900 0.080 0.000 1.127 84 Y CA 0.122 58.247 58.100 0.043 0.000 1.131 84 Y CB -0.501 37.997 38.460 0.063 0.000 0.995 84 Y HN 0.135 nan 8.280 nan 0.000 0.505 88 I N 1.414 121.848 120.570 -0.225 0.000 2.252 88 I HA -0.181 3.988 4.170 -0.001 0.000 0.245 88 I C 2.640 178.575 176.117 -0.303 0.000 1.102 88 I CA 1.784 62.976 61.300 -0.179 0.000 1.385 88 I CB -0.239 37.701 38.000 -0.099 0.000 1.064 88 I HN 0.299 nan 8.210 nan 0.000 0.414 89 Q N 1.250 120.591 119.800 -0.765 0.000 2.308 89 Q HA -0.219 4.120 4.340 -0.001 0.000 0.209 89 Q C 1.385 177.109 176.000 -0.461 0.000 0.985 89 Q CA 1.372 56.550 55.803 -1.041 0.000 0.881 89 Q CB 0.143 27.805 28.738 -1.793 0.000 0.917 89 Q HN 0.474 nan 8.270 nan 0.000 0.443 90 E N -0.470 119.531 120.200 -0.330 0.000 2.474 90 E HA 0.033 4.383 4.350 -0.001 0.000 0.195 90 E C 1.103 177.630 176.600 -0.122 0.000 1.039 90 E CA 0.064 56.347 56.400 -0.194 0.000 0.881 90 E CB 0.471 30.066 29.700 -0.175 0.000 0.970 90 E HN 0.328 nan 8.360 nan 0.000 0.486 91 R N 0.168 120.603 120.500 -0.108 0.000 2.215 91 R HA 0.109 4.448 4.340 -0.001 0.000 0.190 91 R C 0.076 176.369 176.300 -0.011 0.000 0.968 91 R CA 0.232 56.304 56.100 -0.046 0.000 1.122 91 R CB 0.631 30.914 30.300 -0.030 0.000 1.151 91 R HN -0.098 nan 8.270 nan 0.000 0.582 92 N N 1.187 119.885 118.700 -0.002 0.000 2.621 92 N HA 0.011 4.750 4.740 -0.001 0.000 0.271 92 N C -0.327 175.248 175.510 0.108 0.000 1.181 92 N CA 0.012 53.097 53.050 0.058 0.000 0.805 92 N CB 1.729 40.263 38.487 0.079 0.000 1.351 92 N HN 0.169 nan 8.380 nan 0.000 0.539 93 E N 2.612 122.892 120.200 0.134 0.000 2.049 93 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 93 E C 0.900 177.761 176.600 0.434 0.000 1.007 93 E CA 1.371 57.912 56.400 0.235 0.000 0.809 93 E CB 0.318 30.160 29.700 0.236 0.000 0.749 93 E HN 0.482 nan 8.360 nan 0.000 0.450 94 K N 0.225 120.898 120.400 0.455 0.000 2.032 94 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 94 K C 2.349 179.073 176.600 0.207 0.000 1.048 94 K CA 1.120 57.673 56.287 0.444 0.000 0.927 94 K CB -0.410 32.321 32.500 0.385 0.000 0.712 94 K HN 0.194 nan 8.250 nan 0.000 0.441 95 L N 0.998 122.319 121.223 0.164 0.000 2.046 95 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 95 L C 2.206 179.036 176.870 -0.067 0.000 1.077 95 L CA 1.428 56.271 54.840 0.006 0.000 0.747 95 L CB -0.753 41.342 42.059 0.059 0.000 0.896 95 L HN 0.079 nan 8.230 nan 0.000 0.432 96 F N -0.092 119.754 119.950 -0.174 0.000 2.063 96 F HA -0.340 4.186 4.527 -0.001 0.000 0.298 96 F C 2.144 177.737 175.800 -0.345 0.000 1.109 96 F CA 2.153 59.944 58.000 -0.348 0.000 1.212 96 F CB -0.956 37.796 39.000 -0.413 0.000 0.973 96 F HN 0.190 nan 8.300 nan 0.000 0.480 97 Y N -0.235 119.932 120.300 -0.220 0.000 2.352 97 Y HA -0.171 4.378 4.550 -0.001 0.000 0.292 97 Y C 2.560 178.323 175.900 -0.229 0.000 1.136 97 Y CA 1.164 59.107 58.100 -0.261 0.000 1.227 97 Y CB -0.407 38.161 38.460 0.179 0.000 0.991 97 Y HN 0.070 nan 8.280 nan 0.000 0.545 98 R N 0.735 121.188 120.500 -0.079 0.000 2.092 98 R HA -0.131 4.209 4.340 -0.001 0.000 0.231 98 R C 1.686 177.874 176.300 -0.186 0.000 1.119 98 R CA 1.480 57.500 56.100 -0.133 0.000 0.970 98 R CB -0.963 29.230 30.300 -0.178 0.000 0.864 98 R HN 0.271 nan 8.270 nan 0.000 0.440 99 I N 0.099 120.468 120.570 -0.335 0.000 2.614 99 I HA -0.115 4.054 4.170 -0.001 0.000 0.258 99 I C 1.216 177.142 176.117 -0.319 0.000 1.189 99 I CA 0.791 61.825 61.300 -0.444 0.000 1.462 99 I CB -0.099 37.323 38.000 -0.963 0.000 1.092 99 I HN 0.185 nan 8.210 nan 0.000 0.442 100 L N -0.512 120.503 121.223 -0.347 0.000 2.102 100 L HA -0.087 4.252 4.340 -0.001 0.000 0.202 100 L C 2.402 179.210 176.870 -0.104 0.000 1.076 100 L CA 1.465 56.163 54.840 -0.236 0.000 0.761 100 L CB -1.579 40.306 42.059 -0.290 0.000 0.921 100 L HN 0.314 nan 8.230 nan 0.000 0.444 101 Q N 0.050 119.798 119.800 -0.087 0.000 2.152 101 Q HA -0.274 4.065 4.340 -0.001 0.000 0.206 101 Q C 1.462 177.441 176.000 -0.034 0.000 0.985 101 Q CA 2.024 57.798 55.803 -0.047 0.000 0.863 101 Q CB -0.051 28.660 28.738 -0.046 0.000 0.904 101 Q HN 0.456 nan 8.270 nan 0.000 0.422 102 D N 0.637 121.025 120.400 -0.021 0.000 2.149 102 D HA -0.123 4.516 4.640 -0.001 0.000 0.198 102 D C 0.314 176.615 176.300 0.002 0.000 0.990 102 D CA 1.434 55.444 54.000 0.017 0.000 0.839 102 D CB 0.040 40.920 40.800 0.133 0.000 0.948 102 D HN 0.280 nan 8.370 nan 0.000 0.460 103 D N -1.125 119.284 120.400 0.015 0.000 3.117 103 D HA -0.021 4.618 4.640 -0.001 0.000 0.241 103 D C 0.814 177.122 176.300 0.013 0.000 1.385 103 D CA -0.352 53.654 54.000 0.010 0.000 0.855 103 D CB -0.399 40.408 40.800 0.012 0.000 1.498 103 D HN -0.099 nan 8.370 nan 0.000 0.584 104 I N 1.790 122.355 120.570 -0.009 0.000 2.194 104 I HA -0.201 3.968 4.170 -0.001 0.000 0.246 104 I C 2.024 178.138 176.117 -0.005 0.000 1.093 104 I CA 2.004 63.292 61.300 -0.020 0.000 1.355 104 I CB 0.066 38.042 38.000 -0.040 0.000 1.046 104 I HN 0.427 nan 8.210 nan 0.000 0.413 105 E N -0.046 120.155 120.200 0.001 0.000 2.160 105 E HA -0.246 4.103 4.350 -0.001 0.000 0.195 105 E C 2.114 178.733 176.600 0.032 0.000 0.991 105 E CA 1.798 58.206 56.400 0.013 0.000 0.810 105 E CB -0.219 29.493 29.700 0.020 0.000 0.742 105 E HN 0.705 nan 8.360 nan 0.000 0.466 106 S N -0.308 115.417 115.700 0.041 0.000 2.439 106 S HA 0.098 4.567 4.470 -0.001 0.000 0.224 106 S C 1.137 175.782 174.600 0.075 0.000 1.029 106 S CA -0.196 58.038 58.200 0.057 0.000 0.946 106 S CB -0.199 63.037 63.200 0.060 0.000 0.797 106 S HN 0.143 nan 8.310 nan 0.000 0.504 110 I N 1.134 121.789 120.570 0.143 0.000 2.685 110 I HA -0.027 4.143 4.170 -0.001 0.000 0.251 110 I C 2.406 178.708 176.117 0.309 0.000 1.102 110 I CA 1.266 62.684 61.300 0.196 0.000 1.442 110 I CB -0.795 37.322 38.000 0.196 0.000 1.194 110 I HN -0.113 nan 8.210 nan 0.000 0.448 111 V N -1.857 118.227 119.914 0.284 0.000 2.649 111 V HA -0.083 4.036 4.120 -0.001 0.000 0.248 111 V C 1.608 177.936 176.094 0.389 0.000 1.054 111 V CA 0.907 63.411 62.300 0.340 0.000 1.073 111 V CB -1.052 30.905 31.823 0.224 0.000 0.699 111 V HN 0.254 nan 8.190 nan 0.000 0.463 112 Y N 1.005 121.389 120.300 0.139 0.000 3.052 112 Y HA 0.571 5.120 4.550 -0.002 0.000 0.361 112 Y C 1.087 177.021 175.900 0.056 0.000 1.255 112 Y CA -0.747 57.414 58.100 0.101 0.000 1.111 112 Y CB 0.658 39.162 38.460 0.073 0.000 1.361 112 Y HN 0.002 nan 8.280 nan 0.000 0.810 113 T N 3.459 117.713 114.554 -0.501 0.000 2.919 113 T HA 0.217 4.566 4.350 -0.001 0.000 0.302 113 T C -1.974 172.633 174.700 -0.155 0.000 1.031 113 T CA -1.434 60.434 62.100 -0.386 0.000 1.127 113 T CB 0.693 69.240 68.868 -0.535 0.000 0.952 113 T HN 0.472 nan 8.240 nan 0.000 0.540 114 P HA 0.158 nan 4.420 nan 0.000 0.252 114 P C 1.378 178.608 177.300 -0.117 0.000 1.211 114 P CA 0.252 63.264 63.100 -0.147 0.000 0.824 114 P CB 0.125 31.742 31.700 -0.138 0.000 1.077 115 T N 0.383 114.893 114.554 -0.073 0.000 2.778 115 T HA -0.123 4.226 4.350 -0.001 0.000 0.269 115 T C 1.795 176.388 174.700 -0.177 0.000 1.050 115 T CA 1.230 63.279 62.100 -0.085 0.000 1.137 115 T CB -0.982 67.888 68.868 0.003 0.000 0.860 115 T HN -0.098 nan 8.240 nan 0.000 0.468 116 V N 1.229 121.079 119.914 -0.107 0.000 2.490 116 V HA -0.086 4.033 4.120 -0.001 0.000 0.250 116 V C 2.515 178.505 176.094 -0.172 0.000 1.061 116 V CA 2.161 64.390 62.300 -0.118 0.000 1.064 116 V CB -0.920 30.934 31.823 0.051 0.000 0.670 116 V HN 0.596 nan 8.190 nan 0.000 0.461 117 G N -0.536 108.171 108.800 -0.156 0.000 2.403 117 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.216 117 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.216 117 G C 1.475 176.287 174.900 -0.148 0.000 1.154 117 G CA 0.918 45.934 45.100 -0.139 0.000 0.784 117 G HN 0.475 nan 8.290 nan 0.000 0.538 118 L N 1.716 122.839 121.223 -0.166 0.000 1.989 118 L HA 0.107 4.447 4.340 -0.001 0.000 0.211 118 L C 3.013 179.757 176.870 -0.210 0.000 1.071 118 L CA 2.260 57.002 54.840 -0.164 0.000 0.749 118 L CB -1.070 40.897 42.059 -0.155 0.000 0.890 118 L HN 0.236 nan 8.230 nan 0.000 0.431 119 A N -1.179 121.443 122.820 -0.330 0.000 1.883 119 A HA -0.279 4.040 4.320 -0.001 0.000 0.217 119 A C 2.457 179.972 177.584 -0.116 0.000 1.186 119 A CA 2.046 53.857 52.037 -0.377 0.000 0.624 119 A CB -1.558 16.855 19.000 -0.978 0.000 0.822 119 A HN 0.646 nan 8.150 nan 0.000 0.444 120 C N 0.014 119.238 119.300 -0.127 0.000 2.413 120 C HA -0.106 4.353 4.460 -0.001 0.000 0.277 120 C C 3.216 178.141 174.990 -0.108 0.000 1.228 120 C CA 1.610 60.544 59.018 -0.140 0.000 1.731 120 C CB -1.233 26.400 27.740 -0.179 0.000 2.042 120 C HN 0.790 nan 8.230 nan 0.000 0.468 121 S N -0.567 115.076 115.700 -0.095 0.000 2.595 121 S HA -0.124 4.345 4.470 -0.001 0.000 0.235 121 S C 1.190 175.670 174.600 -0.200 0.000 0.974 121 S CA 1.116 59.286 58.200 -0.051 0.000 0.942 121 S CB -0.403 62.771 63.200 -0.044 0.000 0.766 121 S HN 0.773 nan 8.310 nan 0.000 0.536 122 Q N -1.609 118.003 119.800 -0.313 0.000 2.103 122 Q HA 0.357 4.696 4.340 -0.001 0.000 0.219 122 Q C 0.519 176.251 176.000 -0.447 0.000 0.784 122 Q CA -0.403 55.126 55.803 -0.456 0.000 1.014 122 Q CB -0.008 28.544 28.738 -0.310 0.000 1.183 122 Q HN 0.415 nan 8.270 nan 0.000 0.469 123 Y N 0.051 119.935 120.300 -0.692 0.000 2.096 123 Y HA -0.298 4.251 4.550 -0.001 0.000 0.276 123 Y C 2.045 177.707 175.900 -0.396 0.000 1.209 123 Y CA 2.357 60.159 58.100 -0.496 0.000 1.137 123 Y CB -0.541 37.661 38.460 -0.430 0.000 0.956 123 Y HN 0.327 nan 8.280 nan 0.000 0.506 124 G N -2.327 106.090 108.800 -0.639 0.000 2.408 124 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 124 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 124 G C 1.282 176.254 174.900 0.120 0.000 1.150 124 G CA 1.116 46.236 45.100 0.034 0.000 0.776 124 G HN 0.437 nan 8.290 nan 0.000 0.542 125 H N 0.515 119.434 119.070 -0.252 0.000 2.363 125 H HA 0.030 4.585 4.556 -0.001 0.000 0.301 125 H C 2.482 177.684 175.328 -0.210 0.000 1.074 125 H CA 1.013 56.846 56.048 -0.358 0.000 1.354 125 H CB -0.278 29.302 29.762 -0.304 0.000 1.397 125 H HN 0.529 nan 8.280 nan 0.000 0.516 126 I N -2.433 118.136 120.570 -0.002 0.000 3.793 126 I HA 0.087 4.256 4.170 -0.001 0.000 0.315 126 I C 0.160 176.270 176.117 -0.012 0.000 1.275 126 I CA -0.220 61.071 61.300 -0.014 0.000 1.214 126 I CB -0.469 37.529 38.000 -0.004 0.000 1.018 126 I HN -0.143 nan 8.210 nan 0.000 0.439 127 F N 3.134 122.989 119.950 -0.160 0.000 2.629 127 F HA 0.047 4.573 4.527 -0.002 0.000 0.377 127 F C 1.243 176.985 175.800 -0.097 0.000 1.101 127 F CA 0.595 58.498 58.000 -0.163 0.000 1.301 127 F CB 0.479 39.414 39.000 -0.107 0.000 1.062 127 F HN 0.121 nan 8.300 nan 0.000 0.583 128 R N 2.543 122.521 120.500 -0.870 0.000 2.840 128 R HA 0.364 4.703 4.340 -0.001 0.000 0.173 128 R C -0.490 175.273 176.300 -0.895 0.000 0.791 128 R CA -0.146 55.541 56.100 -0.687 0.000 1.069 128 R CB 0.571 30.667 30.300 -0.339 0.000 1.537 128 R HN 0.654 nan 8.270 nan 0.000 0.609 129 R N 0.851 120.857 120.500 -0.823 0.000 2.626 129 R HA 0.393 4.732 4.340 -0.001 0.000 0.274 129 R C -2.804 173.415 176.300 -0.135 0.000 1.031 129 R CA -1.857 53.962 56.100 -0.467 0.000 0.898 129 R CB 2.188 32.353 30.300 -0.224 0.000 1.222 129 R HN 0.082 nan 8.270 nan 0.000 0.455 130 P HA 0.333 nan 4.420 nan 0.000 0.278 130 P C -1.291 176.189 177.300 0.300 0.000 1.266 130 P CA -0.612 62.761 63.100 0.455 0.000 0.807 130 P CB 0.872 32.885 31.700 0.522 0.000 1.094 131 K N 0.154 120.763 120.400 0.348 0.000 2.525 131 K HA 0.630 4.949 4.320 -0.001 0.000 0.254 131 K C -0.095 176.559 176.600 0.089 0.000 0.934 131 K CA -0.617 55.796 56.287 0.210 0.000 0.802 131 K CB 2.172 34.750 32.500 0.131 0.000 1.295 131 K HN 0.894 nan 8.250 nan 0.000 0.433 132 G N 1.280 110.142 108.800 0.103 0.000 2.698 132 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.225 132 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.225 132 G C -1.230 173.437 174.900 -0.389 0.000 1.345 132 G CA -0.900 44.040 45.100 -0.266 0.000 0.871 132 G HN 0.454 nan 8.290 nan 0.000 0.540 133 L N -0.509 120.320 121.223 -0.658 0.000 2.322 133 L HA 0.743 5.082 4.340 -0.001 0.000 0.279 133 L C -0.519 175.990 176.870 -0.602 0.000 1.036 133 L CA -0.728 53.834 54.840 -0.463 0.000 0.807 133 L CB 1.348 43.140 42.059 -0.445 0.000 1.226 133 L HN 0.456 nan 8.230 nan 0.000 0.433 134 F N 4.233 124.127 119.950 -0.093 0.000 2.445 134 F HA 0.463 4.989 4.527 -0.001 0.000 0.348 134 F C -0.034 175.704 175.800 -0.103 0.000 1.125 134 F CA -0.364 57.572 58.000 -0.107 0.000 0.983 134 F CB 1.259 40.216 39.000 -0.071 0.000 1.198 134 F HN 0.160 nan 8.300 nan 0.000 0.436 135 I N 3.261 123.825 120.570 -0.011 0.000 2.355 135 I HA 0.331 4.500 4.170 -0.001 0.000 0.288 135 I C -0.087 176.016 176.117 -0.023 0.000 0.999 135 I CA -0.466 60.813 61.300 -0.035 0.000 1.163 135 I CB 1.578 39.499 38.000 -0.131 0.000 1.316 135 I HN 0.543 nan 8.210 nan 0.000 0.454 136 S N 5.185 120.893 115.700 0.013 0.000 2.638 136 S HA 0.391 4.860 4.470 -0.001 0.000 0.298 136 S C 0.799 175.415 174.600 0.028 0.000 1.111 136 S CA -0.696 57.513 58.200 0.016 0.000 1.027 136 S CB 1.895 65.103 63.200 0.013 0.000 1.064 136 S HN 0.606 nan 8.310 nan 0.000 0.525 137 I N 2.246 122.842 120.570 0.043 0.000 2.530 137 I HA -0.105 4.064 4.170 -0.001 0.000 0.257 137 I C 1.945 178.097 176.117 0.059 0.000 1.179 137 I CA 1.437 62.774 61.300 0.060 0.000 1.440 137 I CB -0.485 37.565 38.000 0.083 0.000 1.087 137 I HN 0.752 nan 8.210 nan 0.000 0.440 138 S N 0.084 115.814 115.700 0.050 0.000 2.555 138 S HA -0.029 4.440 4.470 -0.001 0.000 0.230 138 S C 1.065 175.703 174.600 0.063 0.000 0.978 138 S CA 0.810 59.040 58.200 0.050 0.000 0.934 138 S CB -0.324 62.896 63.200 0.033 0.000 0.766 138 S HN 0.538 nan 8.310 nan 0.000 0.533 139 D N 1.418 121.860 120.400 0.070 0.000 2.440 139 D HA 0.056 4.695 4.640 -0.001 0.000 0.216 139 D C 0.305 176.683 176.300 0.131 0.000 1.150 139 D CA -0.092 53.968 54.000 0.100 0.000 0.832 139 D CB 0.352 41.197 40.800 0.074 0.000 0.992 139 D HN 0.495 nan 8.370 nan 0.000 0.502 140 R N -0.065 120.495 120.500 0.101 0.000 2.489 140 R HA 0.382 4.721 4.340 -0.001 0.000 0.287 140 R C 1.048 177.389 176.300 0.068 0.000 1.053 140 R CA 0.636 56.781 56.100 0.075 0.000 1.036 140 R CB 0.392 30.729 30.300 0.061 0.000 0.966 140 R HN -0.047 nan 8.270 nan 0.000 0.432 141 G N 1.760 110.555 108.800 -0.009 0.000 2.259 141 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 141 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 141 G C 0.249 174.928 174.900 -0.367 0.000 1.001 141 G CA 0.047 45.043 45.100 -0.174 0.000 0.627 141 G HN 0.762 nan 8.290 nan 0.000 0.501 142 H N 0.185 119.268 119.070 0.022 0.000 2.562 142 H HA 0.419 4.974 4.556 -0.001 0.000 0.249 142 H C 1.572 176.913 175.328 0.022 0.000 1.195 142 H CA 0.417 56.477 56.048 0.020 0.000 0.938 142 H CB 0.694 30.469 29.762 0.021 0.000 1.891 142 H HN 0.236 nan 8.280 nan 0.000 0.595 143 V N 0.405 120.373 119.914 0.090 0.000 2.871 143 V HA -0.155 3.964 4.120 -0.001 0.000 0.256 143 V C 2.627 178.756 176.094 0.058 0.000 1.082 143 V CA 1.294 63.638 62.300 0.074 0.000 1.105 143 V CB -0.121 31.741 31.823 0.066 0.000 0.713 143 V HN 0.187 nan 8.190 nan 0.000 0.473 144 R N 1.929 122.451 120.500 0.037 0.000 2.090 144 R HA -0.093 4.246 4.340 -0.001 0.000 0.228 144 R C 2.510 178.829 176.300 0.032 0.000 1.110 144 R CA 1.888 57.996 56.100 0.014 0.000 0.973 144 R CB -0.980 29.315 30.300 -0.008 0.000 0.869 144 R HN 0.628 nan 8.270 nan 0.000 0.440 145 S N -0.411 115.327 115.700 0.063 0.000 2.399 145 S HA -0.108 4.361 4.470 -0.001 0.000 0.231 145 S C 2.138 176.782 174.600 0.073 0.000 1.022 145 S CA 1.252 59.494 58.200 0.070 0.000 0.983 145 S CB -0.477 62.783 63.200 0.100 0.000 0.803 145 S HN 0.343 nan 8.310 nan 0.000 0.480 146 I N 1.051 121.669 120.570 0.080 0.000 2.286 146 I HA -0.091 4.078 4.170 -0.001 0.000 0.245 146 I C 2.449 178.624 176.117 0.097 0.000 1.104 146 I CA 0.810 62.162 61.300 0.087 0.000 1.397 146 I CB -0.251 37.795 38.000 0.077 0.000 1.072 146 I HN 0.191 nan 8.210 nan 0.000 0.417 147 V N 0.592 120.548 119.914 0.070 0.000 2.490 147 V HA -0.292 3.827 4.120 -0.001 0.000 0.250 147 V C 1.585 177.738 176.094 0.098 0.000 1.061 147 V CA 1.821 64.161 62.300 0.067 0.000 1.064 147 V CB -0.628 31.198 31.823 0.005 0.000 0.670 147 V HN 0.426 nan 8.190 nan 0.000 0.461 148 D N -0.266 120.171 120.400 0.063 0.000 2.363 148 D HA -0.054 4.585 4.640 -0.001 0.000 0.226 148 D C 1.582 177.948 176.300 0.110 0.000 1.020 148 D CA 0.359 54.394 54.000 0.059 0.000 0.892 148 D CB -0.137 40.676 40.800 0.022 0.000 0.900 148 D HN 0.378 nan 8.370 nan 0.000 0.531 149 N N -0.218 118.574 118.700 0.153 0.000 2.424 149 N HA -0.071 4.668 4.740 -0.001 0.000 0.178 149 N C 0.222 175.866 175.510 0.224 0.000 1.060 149 N CA -0.029 53.114 53.050 0.156 0.000 0.901 149 N CB 0.132 38.709 38.487 0.149 0.000 0.979 149 N HN 0.353 nan 8.380 nan 0.000 0.451 150 W N 2.794 124.128 121.300 0.058 0.000 2.322 150 W HA 0.035 4.694 4.660 -0.001 0.000 0.328 150 W C -1.538 175.029 176.519 0.080 0.000 1.395 150 W CA -1.268 56.122 57.345 0.075 0.000 1.267 150 W CB 0.959 30.494 29.460 0.124 0.000 1.259 150 W HN 0.108 nan 8.180 nan 0.000 0.560 151 P HA -0.171 nan 4.420 nan 0.000 0.215 151 P C -0.077 177.064 177.300 -0.266 0.000 1.157 151 P CA 1.594 64.477 63.100 -0.362 0.000 0.863 151 P CB 0.128 31.546 31.700 -0.470 0.000 0.787 152 E N 0.532 120.467 120.200 -0.442 0.000 2.360 152 E HA 0.030 4.379 4.350 -0.001 0.000 0.269 152 E C 0.575 177.296 176.600 0.203 0.000 1.022 152 E CA 0.154 56.495 56.400 -0.100 0.000 0.887 152 E CB -0.160 29.491 29.700 -0.082 0.000 0.990 152 E HN 0.464 nan 8.360 nan 0.000 0.426 153 N N 1.521 120.360 118.700 0.230 0.000 2.234 153 N HA -0.018 4.721 4.740 -0.001 0.000 0.227 153 N C 0.195 175.993 175.510 0.481 0.000 1.151 153 N CA -0.126 53.174 53.050 0.415 0.000 0.865 153 N CB 0.325 38.944 38.487 0.219 0.000 1.066 153 N HN 0.459 nan 8.380 nan 0.000 0.515 154 H N 0.430 119.593 119.070 0.154 0.000 2.767 154 H HA 0.238 4.793 4.556 -0.002 0.000 0.235 154 H C -0.569 174.665 175.328 -0.158 0.000 1.256 154 H CA -0.503 55.584 56.048 0.066 0.000 0.957 154 H CB 0.757 30.556 29.762 0.061 0.000 2.117 154 H HN -0.095 nan 8.280 nan 0.000 0.602 155 V N 1.985 121.615 119.914 -0.474 0.000 2.814 155 V HA -0.131 3.988 4.120 -0.001 0.000 0.307 155 V C 0.952 176.843 176.094 -0.339 0.000 1.089 155 V CA 1.065 63.010 62.300 -0.592 0.000 1.212 155 V CB 1.128 32.256 31.823 -1.158 0.000 0.912 155 V HN 0.583 nan 8.190 nan 0.000 0.497 156 K N 2.300 122.566 120.400 -0.223 0.000 2.511 156 K HA 0.422 4.741 4.320 -0.001 0.000 0.209 156 K C 0.079 176.643 176.600 -0.060 0.000 1.301 156 K CA 0.621 56.843 56.287 -0.107 0.000 0.967 156 K CB 1.527 33.967 32.500 -0.100 0.000 1.109 156 K HN 0.705 nan 8.250 nan 0.000 0.561 157 A N 1.144 123.907 122.820 -0.096 0.000 2.422 157 A HA 0.674 4.993 4.320 -0.001 0.000 0.302 157 A C -1.057 176.411 177.584 -0.194 0.000 1.041 157 A CA -0.526 51.480 52.037 -0.052 0.000 0.708 157 A CB 1.801 20.877 19.000 0.126 0.000 1.257 157 A HN -0.120 nan 8.150 nan 0.000 0.414 158 V N 1.634 121.439 119.914 -0.181 0.000 2.789 158 V HA 0.631 4.750 4.120 -0.001 0.000 0.311 158 V C -0.770 175.168 176.094 -0.261 0.000 1.073 158 V CA -0.573 61.576 62.300 -0.252 0.000 0.921 158 V CB 2.046 33.742 31.823 -0.211 0.000 1.009 158 V HN 0.740 nan 8.190 nan 0.000 0.426 159 V N 4.607 124.335 119.914 -0.310 0.000 2.483 159 V HA 0.620 4.739 4.120 -0.001 0.000 0.297 159 V C -0.425 175.495 176.094 -0.290 0.000 1.027 159 V CA -0.560 61.563 62.300 -0.294 0.000 0.855 159 V CB 1.963 33.603 31.823 -0.305 0.000 0.995 159 V HN 0.772 nan 8.190 nan 0.000 0.424 160 V N 2.027 121.774 119.914 -0.278 0.000 2.769 160 V HA 0.986 5.105 4.120 -0.001 0.000 0.312 160 V C -0.461 175.576 176.094 -0.095 0.000 1.061 160 V CA -0.267 61.867 62.300 -0.276 0.000 0.931 160 V CB 2.035 33.620 31.823 -0.397 0.000 1.010 160 V HN 0.839 nan 8.190 nan 0.000 0.433 161 T N 1.103 115.515 114.554 -0.236 0.000 2.868 161 T HA 0.518 4.867 4.350 -0.001 0.000 0.306 161 T C -0.473 173.872 174.700 -0.591 0.000 1.224 161 T CA 0.307 62.152 62.100 -0.426 0.000 1.012 161 T CB 2.056 70.742 68.868 -0.304 0.000 1.221 161 T HN 1.081 nan 8.240 nan 0.000 0.499 162 D N 0.510 120.381 120.400 -0.882 0.000 2.469 162 D HA 0.239 4.878 4.640 -0.001 0.000 0.213 162 D C 1.353 177.455 176.300 -0.330 0.000 1.135 162 D CA 0.725 54.418 54.000 -0.511 0.000 0.834 162 D CB -0.178 40.356 40.800 -0.444 0.000 1.009 162 D HN 1.155 nan 8.370 nan 0.000 0.507 163 G N 1.412 110.001 108.800 -0.351 0.000 2.147 163 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.244 163 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.244 163 G C 0.677 175.487 174.900 -0.150 0.000 1.005 163 G CA 0.611 45.589 45.100 -0.204 0.000 0.713 163 G HN 0.492 nan 8.290 nan 0.000 0.515 164 E N -0.434 119.662 120.200 -0.173 0.000 2.230 164 E HA 0.113 4.462 4.350 -0.001 0.000 0.192 164 E C 1.678 178.242 176.600 -0.060 0.000 0.987 164 E CA 0.450 56.791 56.400 -0.099 0.000 0.841 164 E CB 0.073 29.726 29.700 -0.078 0.000 0.783 164 E HN 0.316 nan 8.360 nan 0.000 0.481 165 R N 1.209 121.672 120.500 -0.061 0.000 2.674 165 R HA 0.166 4.506 4.340 -0.001 0.000 0.270 165 R C -1.028 175.248 176.300 -0.041 0.000 1.492 165 R CA -0.470 55.611 56.100 -0.031 0.000 1.624 165 R CB 0.178 30.480 30.300 0.004 0.000 1.307 165 R HN 0.109 nan 8.270 nan 0.000 0.683 166 I N 4.545 125.082 120.570 -0.056 0.000 2.574 166 I HA -0.001 4.168 4.170 -0.001 0.000 0.291 166 I C 1.443 177.529 176.117 -0.053 0.000 1.131 166 I CA 0.603 61.865 61.300 -0.062 0.000 1.352 166 I CB -1.140 36.817 38.000 -0.072 0.000 1.431 166 I HN 0.574 nan 8.210 nan 0.000 0.543 167 L N 4.561 125.757 121.223 -0.046 0.000 7.187 167 L HA -0.298 4.041 4.340 -0.001 0.000 0.053 167 L C 1.453 178.300 176.870 -0.037 0.000 1.569 167 L CA 1.262 56.074 54.840 -0.047 0.000 1.592 167 L CB -1.412 40.602 42.059 -0.075 0.000 2.792 167 L HN 0.635 nan 8.230 nan 0.000 1.114 168 G N -0.907 107.868 108.800 -0.043 0.000 3.371 168 G HA2 0.374 4.334 3.960 -0.001 0.000 0.248 168 G HA3 0.374 4.334 3.960 -0.001 0.000 0.248 168 G C 0.668 175.547 174.900 -0.035 0.000 1.161 168 G CA -0.097 44.982 45.100 -0.036 0.000 0.796 168 G HN 0.209 nan 8.290 nan 0.000 0.539 169 L N 0.064 121.263 121.223 -0.039 0.000 2.529 169 L HA 0.358 4.697 4.340 -0.001 0.000 0.223 169 L C 1.750 178.604 176.870 -0.027 0.000 1.113 169 L CA 0.824 55.643 54.840 -0.035 0.000 0.861 169 L CB -0.659 41.374 42.059 -0.042 0.000 1.012 169 L HN 0.403 nan 8.230 nan 0.000 0.461 170 G N -0.380 108.404 108.800 -0.028 0.000 2.527 170 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.227 170 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.227 170 G C -0.423 174.458 174.900 -0.032 0.000 1.291 170 G CA -0.110 44.975 45.100 -0.026 0.000 0.904 170 G HN 0.181 nan 8.290 nan 0.000 0.577 171 D N 1.089 121.468 120.400 -0.034 0.000 2.338 171 D HA 0.456 5.095 4.640 -0.001 0.000 0.255 171 D C 1.322 177.602 176.300 -0.034 0.000 1.237 171 D CA -0.038 53.935 54.000 -0.045 0.000 0.883 171 D CB 0.193 40.960 40.800 -0.055 0.000 1.087 171 D HN 0.437 nan 8.370 nan 0.000 0.485 172 L N 3.193 124.404 121.223 -0.020 0.000 3.069 172 L HA 0.314 4.653 4.340 -0.001 0.000 0.271 172 L C 1.629 178.538 176.870 0.064 0.000 1.201 172 L CA -0.206 54.656 54.840 0.036 0.000 1.015 172 L CB -0.064 42.039 42.059 0.073 0.000 1.371 172 L HN 0.639 nan 8.230 nan 0.000 0.574 173 G N 1.132 109.946 108.800 0.023 0.000 2.634 173 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.309 173 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.309 173 G C 0.739 175.648 174.900 0.015 0.000 1.265 173 G CA 0.344 45.491 45.100 0.078 0.000 0.998 173 G HN -0.066 nan 8.290 nan 0.000 0.551 174 V N 0.863 120.739 119.914 -0.064 0.000 3.305 174 V HA -0.010 4.109 4.120 -0.001 0.000 0.269 174 V C 2.125 178.236 176.094 0.029 0.000 1.157 174 V CA 2.104 64.340 62.300 -0.108 0.000 1.157 174 V CB -0.813 30.824 31.823 -0.311 0.000 0.772 174 V HN 0.552 nan 8.190 nan 0.000 0.498 175 Y N 0.720 120.956 120.300 -0.106 0.000 2.439 175 Y HA 0.061 4.610 4.550 -0.002 0.000 0.292 175 Y C 1.969 177.639 175.900 -0.383 0.000 1.130 175 Y CA -0.131 57.902 58.100 -0.111 0.000 1.254 175 Y CB 0.086 38.560 38.460 0.024 0.000 1.000 175 Y HN 0.450 nan 8.280 nan 0.000 0.554 179 I N 2.265 122.767 120.570 -0.114 0.000 2.142 179 I HA -0.021 4.148 4.170 -0.001 0.000 0.240 179 I C -0.237 175.859 176.117 -0.034 0.000 1.078 179 I CA 1.361 62.638 61.300 -0.038 0.000 1.343 179 I CB -1.851 36.108 38.000 -0.068 0.000 1.046 179 I HN 0.060 nan 8.210 nan 0.000 0.405 180 P HA -0.065 nan 4.420 nan 0.000 0.220 180 P C 2.212 179.451 177.300 -0.102 0.000 1.148 180 P CA 0.895 63.911 63.100 -0.140 0.000 0.803 180 P CB 0.028 31.602 31.700 -0.209 0.000 0.782 181 V N 0.015 119.905 119.914 -0.041 0.000 2.307 181 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 181 V C 2.597 178.731 176.094 0.068 0.000 1.045 181 V CA 2.552 64.861 62.300 0.015 0.000 1.024 181 V CB -1.792 30.090 31.823 0.098 0.000 0.651 181 V HN 0.165 nan 8.190 nan 0.000 0.449 182 G N -0.654 108.220 108.800 0.122 0.000 2.404 182 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.215 182 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.215 182 G C 1.629 176.640 174.900 0.186 0.000 1.174 182 G CA 0.958 46.176 45.100 0.197 0.000 0.780 182 G HN 0.419 nan 8.290 nan 0.000 0.537 183 K N -0.053 120.427 120.400 0.133 0.000 2.074 183 K HA 0.053 4.372 4.320 -0.001 0.000 0.209 183 K C 2.387 179.089 176.600 0.170 0.000 1.048 183 K CA 0.905 57.258 56.287 0.109 0.000 0.926 183 K CB -0.351 32.076 32.500 -0.123 0.000 0.713 183 K HN 0.293 nan 8.250 nan 0.000 0.444 184 L N -0.188 121.028 121.223 -0.011 0.000 2.465 184 L HA -0.164 4.175 4.340 -0.001 0.000 0.224 184 L C 2.070 179.009 176.870 0.114 0.000 1.145 184 L CA 0.252 55.009 54.840 -0.138 0.000 0.834 184 L CB -0.223 41.659 42.059 -0.294 0.000 0.944 184 L HN 0.362 nan 8.230 nan 0.000 0.451 185 C N -0.185 119.242 119.300 0.212 0.000 2.476 185 C HA -0.091 4.368 4.460 -0.001 0.000 0.278 185 C C 2.629 177.813 174.990 0.323 0.000 1.274 185 C CA 0.288 59.511 59.018 0.343 0.000 1.713 185 C CB -0.550 27.376 27.740 0.310 0.000 2.039 185 C HN 0.444 nan 8.230 nan 0.000 0.484 186 L N -0.686 120.699 121.223 0.271 0.000 2.127 186 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 186 L C 2.444 179.463 176.870 0.248 0.000 1.089 186 L CA 1.582 56.540 54.840 0.197 0.000 0.757 186 L CB -0.941 41.211 42.059 0.154 0.000 0.899 186 L HN 0.320 nan 8.230 nan 0.000 0.434 187 Y N 1.011 121.403 120.300 0.154 0.000 2.053 187 Y HA -0.300 4.249 4.550 -0.001 0.000 0.277 187 Y C 2.963 178.857 175.900 -0.009 0.000 1.159 187 Y CA 2.115 60.273 58.100 0.096 0.000 1.125 187 Y CB -1.049 37.447 38.460 0.059 0.000 0.969 187 Y HN 0.106 nan 8.280 nan 0.000 0.492 188 T N -0.358 114.264 114.554 0.114 0.000 2.701 188 T HA -0.153 4.196 4.350 -0.001 0.000 0.263 188 T C 2.119 176.765 174.700 -0.090 0.000 1.040 188 T CA 1.448 63.455 62.100 -0.155 0.000 1.147 188 T CB -0.725 67.727 68.868 -0.693 0.000 0.865 188 T HN 0.403 nan 8.240 nan 0.000 0.426 189 A N -0.184 122.657 122.820 0.035 0.000 2.067 189 A HA -0.049 4.270 4.320 -0.001 0.000 0.219 189 A C 2.473 180.063 177.584 0.011 0.000 1.158 189 A CA 1.217 53.302 52.037 0.079 0.000 0.661 189 A CB -0.872 18.206 19.000 0.132 0.000 0.801 189 A HN 0.630 nan 8.150 nan 0.000 0.452 190 C N -2.767 116.526 119.300 -0.012 0.000 2.464 190 C HA 0.516 4.975 4.460 -0.001 0.000 0.348 190 C C 2.679 177.637 174.990 -0.054 0.000 1.367 190 C CA 0.508 59.489 59.018 -0.060 0.000 2.012 190 C CB -0.199 27.461 27.740 -0.133 0.000 2.434 190 C HN 0.656 nan 8.230 nan 0.000 0.536 191 A N -0.519 122.273 122.820 -0.047 0.000 2.431 191 A HA 0.507 4.826 4.320 -0.001 0.000 0.239 191 A C 1.510 179.085 177.584 -0.016 0.000 1.230 191 A CA 1.044 53.053 52.037 -0.048 0.000 0.928 191 A CB -0.496 18.451 19.000 -0.088 0.000 1.006 191 A HN 1.173 nan 8.150 nan 0.000 0.520 192 G N 0.125 108.931 108.800 0.010 0.000 2.153 192 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.252 192 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.252 192 G C 0.121 175.061 174.900 0.066 0.000 0.994 192 G CA 0.262 45.399 45.100 0.062 0.000 0.698 192 G HN 0.395 nan 8.290 nan 0.000 0.521 193 I N 0.469 121.049 120.570 0.016 0.000 2.692 193 I HA 0.155 4.324 4.170 -0.001 0.000 0.284 193 I C 1.372 177.412 176.117 -0.129 0.000 1.159 193 I CA -0.137 61.166 61.300 0.005 0.000 1.423 193 I CB 0.363 38.434 38.000 0.118 0.000 1.380 193 I HN 0.155 nan 8.210 nan 0.000 0.580 194 R N 6.315 126.711 120.500 -0.174 0.000 2.489 194 R HA 0.108 4.447 4.340 -0.001 0.000 0.287 194 R C -1.502 174.511 176.300 -0.478 0.000 1.053 194 R CA -1.177 54.656 56.100 -0.445 0.000 1.036 194 R CB 0.157 30.303 30.300 -0.257 0.000 0.966 194 R HN 0.393 nan 8.270 nan 0.000 0.432 195 P HA -0.195 nan 4.420 nan 0.000 0.215 195 P C 0.470 177.632 177.300 -0.230 0.000 1.153 195 P CA 1.281 64.114 63.100 -0.446 0.000 0.853 195 P CB 0.121 31.520 31.700 -0.501 0.000 0.788 196 D N -0.985 119.283 120.400 -0.221 0.000 2.371 196 D HA -0.129 4.510 4.640 -0.001 0.000 0.221 196 D C 1.335 177.589 176.300 -0.075 0.000 0.986 196 D CA 0.706 54.646 54.000 -0.101 0.000 0.899 196 D CB -0.682 40.073 40.800 -0.076 0.000 0.902 196 D HN 0.186 nan 8.370 nan 0.000 0.530 197 R N -0.365 120.053 120.500 -0.137 0.000 2.359 197 R HA 0.223 4.562 4.340 -0.001 0.000 0.231 197 R C -0.091 176.112 176.300 -0.162 0.000 0.913 197 R CA -0.132 55.873 56.100 -0.157 0.000 1.075 197 R CB 0.194 30.380 30.300 -0.190 0.000 1.087 197 R HN 0.164 nan 8.270 nan 0.000 0.515 198 C N 1.303 120.517 119.300 -0.145 0.000 2.435 198 C HA 0.647 5.106 4.460 -0.001 0.000 0.333 198 C C -0.273 174.619 174.990 -0.164 0.000 1.202 198 C CA -1.041 57.853 59.018 -0.207 0.000 1.830 198 C CB 1.215 28.800 27.740 -0.259 0.000 2.326 198 C HN 0.322 nan 8.230 nan 0.000 0.507 199 L N 4.764 125.815 121.223 -0.287 0.000 2.541 199 L HA 0.609 4.948 4.340 -0.001 0.000 0.266 199 L C -2.920 173.690 176.870 -0.433 0.000 0.966 199 L CA -1.390 53.210 54.840 -0.400 0.000 0.871 199 L CB 1.764 43.463 42.059 -0.601 0.000 1.232 199 L HN 0.404 nan 8.230 nan 0.000 0.408 200 P HA 0.504 nan 4.420 nan 0.000 0.290 200 P C -1.339 175.676 177.300 -0.476 0.000 1.276 200 P CA -0.353 62.522 63.100 -0.375 0.000 0.808 200 P CB 1.787 33.324 31.700 -0.272 0.000 0.966 201 V N 2.455 122.099 119.914 -0.450 0.000 2.876 201 V HA 0.510 4.629 4.120 -0.001 0.000 0.312 201 V C -0.505 175.292 176.094 -0.495 0.000 1.085 201 V CA -0.574 61.416 62.300 -0.517 0.000 0.945 201 V CB 2.503 34.028 31.823 -0.498 0.000 1.017 201 V HN 0.695 nan 8.190 nan 0.000 0.428 202 C N 5.581 124.573 119.300 -0.514 0.000 2.397 202 C HA 0.664 5.123 4.460 -0.001 0.000 0.325 202 C C -0.758 174.051 174.990 -0.301 0.000 1.201 202 C CA -0.442 58.352 59.018 -0.375 0.000 1.377 202 C CB 0.172 27.749 27.740 -0.271 0.000 2.038 202 C HN 0.705 nan 8.230 nan 0.000 0.457 203 I N 5.340 125.728 120.570 -0.303 0.000 2.291 203 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 203 I C 0.091 176.149 176.117 -0.098 0.000 1.050 203 I CA 0.208 61.373 61.300 -0.225 0.000 1.245 203 I CB 0.765 38.618 38.000 -0.245 0.000 1.405 203 I HN 0.683 nan 8.210 nan 0.000 0.478 204 D N 6.508 126.883 120.400 -0.042 0.000 2.396 204 D HA 0.277 4.916 4.640 -0.001 0.000 0.225 204 D C 0.587 176.905 176.300 0.030 0.000 1.121 204 D CA -0.312 53.685 54.000 -0.004 0.000 0.853 204 D CB 1.204 42.001 40.800 -0.005 0.000 1.043 204 D HN 0.336 nan 8.370 nan 0.000 0.500 205 V N 1.800 121.750 119.914 0.059 0.000 3.070 205 V HA 0.722 4.841 4.120 -0.001 0.000 0.345 205 V C 0.724 176.845 176.094 0.043 0.000 1.403 205 V CA 0.446 62.802 62.300 0.094 0.000 1.155 205 V CB -0.341 31.618 31.823 0.227 0.000 1.140 205 V HN 0.740 nan 8.190 nan 0.000 0.505 206 G N -0.010 108.804 108.800 0.022 0.000 2.483 206 G HA2 0.273 4.232 3.960 -0.001 0.000 0.521 206 G HA3 0.273 4.232 3.960 -0.001 0.000 0.521 206 G C -0.410 174.470 174.900 -0.033 0.000 1.278 206 G CA 0.052 45.150 45.100 -0.004 0.000 0.965 206 G HN 1.446 nan 8.290 nan 0.000 0.504 207 T N -1.396 113.104 114.554 -0.089 0.000 2.982 207 T HA 0.570 4.919 4.350 -0.001 0.000 0.321 207 T C -0.452 174.167 174.700 -0.135 0.000 1.229 207 T CA 0.333 62.357 62.100 -0.127 0.000 1.044 207 T CB 1.751 70.492 68.868 -0.212 0.000 1.184 207 T HN 0.409 nan 8.240 nan 0.000 0.477 208 D N 1.892 122.226 120.400 -0.109 0.000 2.339 208 D HA 0.093 4.732 4.640 -0.001 0.000 0.217 208 D C 0.644 176.888 176.300 -0.094 0.000 1.050 208 D CA 0.156 54.103 54.000 -0.088 0.000 0.856 208 D CB 0.142 40.902 40.800 -0.066 0.000 0.922 208 D HN 0.479 nan 8.370 nan 0.000 0.518 209 N N 2.403 121.028 118.700 -0.125 0.000 2.400 209 N HA -0.058 4.681 4.740 -0.001 0.000 0.278 209 N C 1.521 176.953 175.510 -0.129 0.000 1.247 209 N CA -0.108 52.870 53.050 -0.120 0.000 0.970 209 N CB 0.307 38.709 38.487 -0.141 0.000 1.312 209 N HN 0.021 nan 8.380 nan 0.000 0.488 210 I N 1.793 122.315 120.570 -0.080 0.000 2.248 210 I HA -0.255 3.914 4.170 -0.001 0.000 0.248 210 I C 1.871 177.957 176.117 -0.052 0.000 1.107 210 I CA 1.221 62.484 61.300 -0.061 0.000 1.373 210 I CB -2.059 35.919 38.000 -0.036 0.000 1.055 210 I HN 0.366 nan 8.210 nan 0.000 0.418 211 A N 1.836 124.632 122.820 -0.041 0.000 1.897 211 A HA 0.029 4.348 4.320 -0.001 0.000 0.215 211 A C 2.434 180.008 177.584 -0.017 0.000 1.181 211 A CA 1.008 53.040 52.037 -0.008 0.000 0.620 211 A CB -0.789 18.222 19.000 0.018 0.000 0.821 211 A HN 0.465 nan 8.150 nan 0.000 0.443 212 L N -0.397 120.764 121.223 -0.103 0.000 2.141 212 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 212 L C 2.349 179.056 176.870 -0.272 0.000 1.094 212 L CA 0.677 55.383 54.840 -0.224 0.000 0.763 212 L CB -0.527 41.230 42.059 -0.503 0.000 0.908 212 L HN 0.352 nan 8.230 nan 0.000 0.437 213 L N 0.297 121.390 121.223 -0.216 0.000 2.191 213 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 213 L C 1.970 178.898 176.870 0.097 0.000 1.103 213 L CA 1.301 56.108 54.840 -0.056 0.000 0.769 213 L CB -0.373 41.647 42.059 -0.065 0.000 0.908 213 L HN 0.392 nan 8.230 nan 0.000 0.438 214 K N -1.110 119.313 120.400 0.038 0.000 2.397 214 K HA 0.131 4.450 4.320 -0.001 0.000 0.202 214 K C -0.111 176.538 176.600 0.082 0.000 1.022 214 K CA -0.188 56.117 56.287 0.029 0.000 1.141 214 K CB 0.083 32.587 32.500 0.007 0.000 0.857 214 K HN -0.040 nan 8.250 nan 0.000 0.514 215 D N 2.553 123.057 120.400 0.173 0.000 2.329 215 D HA 0.117 4.756 4.640 -0.001 0.000 0.232 215 D C -1.635 174.837 176.300 0.287 0.000 1.088 215 D CA -2.599 51.552 54.000 0.251 0.000 0.835 215 D CB 1.725 42.730 40.800 0.343 0.000 1.078 215 D HN -0.095 nan 8.370 nan 0.000 0.495 216 P HA -0.026 nan 4.420 nan 0.000 0.234 216 P C 0.678 177.870 177.300 -0.180 0.000 1.167 216 P CA 0.486 63.514 63.100 -0.120 0.000 0.763 216 P CB 0.001 31.466 31.700 -0.391 0.000 0.835 217 F N -2.674 117.436 119.950 0.267 0.000 2.731 217 F HA 0.195 4.721 4.527 -0.002 0.000 0.298 217 F C 1.670 177.656 175.800 0.310 0.000 1.106 217 F CA -0.912 57.243 58.000 0.258 0.000 1.329 217 F CB -0.890 38.273 39.000 0.272 0.000 1.100 217 F HN -0.185 nan 8.300 nan 0.000 0.592 221 L N 0.664 121.854 121.223 -0.054 0.000 2.513 221 L HA 0.241 4.580 4.340 -0.001 0.000 0.272 221 L C 0.003 176.868 176.870 -0.007 0.000 1.187 221 L CA -0.075 54.760 54.840 -0.008 0.000 0.895 221 L CB -0.280 41.790 42.059 0.018 0.000 1.147 221 L HN 0.473 nan 8.230 nan 0.000 0.483 222 Y N 4.210 124.546 120.300 0.059 0.000 2.603 222 Y HA 0.251 4.800 4.550 -0.002 0.000 0.341 222 Y C 0.652 176.529 175.900 -0.039 0.000 1.272 222 Y CA -0.119 57.974 58.100 -0.012 0.000 1.891 222 Y CB -0.228 38.221 38.460 -0.017 0.000 1.910 222 Y HN 0.617 nan 8.280 nan 0.000 0.432 223 Q N -0.196 119.633 119.800 0.048 0.000 2.522 223 Q HA 0.442 4.781 4.340 -0.001 0.000 0.285 223 Q C -1.425 174.560 176.000 -0.024 0.000 0.982 223 Q CA -1.332 54.484 55.803 0.022 0.000 0.805 223 Q CB 1.521 30.278 28.738 0.032 0.000 1.457 223 Q HN 0.059 nan 8.270 nan 0.000 0.394 224 K N 1.106 121.491 120.400 -0.025 0.000 2.180 224 K HA 0.249 4.568 4.320 -0.001 0.000 0.251 224 K C -0.229 176.348 176.600 -0.038 0.000 1.014 224 K CA -0.494 55.767 56.287 -0.043 0.000 0.913 224 K CB 0.516 32.995 32.500 -0.036 0.000 1.008 224 K HN 0.540 nan 8.250 nan 0.000 0.490 225 R N 1.672 122.139 120.500 -0.055 0.000 2.484 225 R HA -0.082 4.257 4.340 -0.001 0.000 0.293 225 R C -0.092 176.176 176.300 -0.054 0.000 1.023 225 R CA 0.219 56.280 56.100 -0.065 0.000 1.037 225 R CB 0.203 30.441 30.300 -0.103 0.000 0.951 225 R HN 0.441 nan 8.270 nan 0.000 0.418 226 D N 3.239 123.623 120.400 -0.026 0.000 2.365 226 D HA 0.048 4.687 4.640 -0.001 0.000 0.237 226 D C 0.175 176.459 176.300 -0.025 0.000 1.190 226 D CA 0.021 54.028 54.000 0.011 0.000 0.867 226 D CB 0.728 41.574 40.800 0.077 0.000 1.050 226 D HN 0.441 nan 8.370 nan 0.000 0.491 227 R N 1.589 122.060 120.500 -0.048 0.000 2.334 227 R HA 0.081 4.420 4.340 -0.001 0.000 0.216 227 R C 1.007 177.323 176.300 0.027 0.000 0.905 227 R CA -0.050 55.999 56.100 -0.084 0.000 1.064 227 R CB 0.343 30.575 30.300 -0.114 0.000 1.046 227 R HN 0.518 nan 8.270 nan 0.000 0.508 228 T N -1.673 112.922 114.554 0.067 0.000 2.734 228 T HA -0.106 4.243 4.350 -0.001 0.000 0.314 228 T C 1.211 175.995 174.700 0.141 0.000 1.057 228 T CA -0.329 61.821 62.100 0.083 0.000 1.047 228 T CB 1.114 70.025 68.868 0.072 0.000 0.991 228 T HN 0.056 nan 8.240 nan 0.000 0.540 229 Q N 0.086 119.954 119.800 0.113 0.000 2.443 229 Q HA -0.156 4.183 4.340 -0.001 0.000 0.213 229 Q C 2.209 178.296 176.000 0.145 0.000 0.982 229 Q CA 1.730 57.609 55.803 0.127 0.000 0.894 229 Q CB -0.522 28.268 28.738 0.088 0.000 0.947 229 Q HN 0.867 nan 8.270 nan 0.000 0.480 230 Q N -1.462 118.422 119.800 0.140 0.000 2.167 230 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 230 Q C 1.398 177.500 176.000 0.171 0.000 0.970 230 Q CA 1.472 57.353 55.803 0.130 0.000 0.855 230 Q CB -0.226 28.579 28.738 0.112 0.000 0.911 230 Q HN 0.673 nan 8.270 nan 0.000 0.438 231 Y N 1.194 121.558 120.300 0.106 0.000 2.145 231 Y HA -0.243 4.306 4.550 -0.002 0.000 0.286 231 Y C 1.269 177.302 175.900 0.222 0.000 1.145 231 Y CA 2.226 60.412 58.100 0.143 0.000 1.148 231 Y CB -0.239 38.308 38.460 0.145 0.000 0.981 231 Y HN 0.169 nan 8.280 nan 0.000 0.507 232 D N 0.118 120.626 120.400 0.180 0.000 2.117 232 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 232 D C 1.769 178.161 176.300 0.154 0.000 0.987 232 D CA 1.765 55.891 54.000 0.210 0.000 0.829 232 D CB -0.255 40.697 40.800 0.253 0.000 0.961 232 D HN 0.430 nan 8.370 nan 0.000 0.460 233 D N 0.070 120.541 120.400 0.119 0.000 2.144 233 D HA -0.120 4.519 4.640 -0.001 0.000 0.199 233 D C 2.126 178.468 176.300 0.070 0.000 0.984 233 D CA 0.380 54.441 54.000 0.102 0.000 0.834 233 D CB -0.257 40.593 40.800 0.084 0.000 0.955 233 D HN 0.132 nan 8.370 nan 0.000 0.465 234 L N 1.057 122.297 121.223 0.028 0.000 1.989 234 L HA -0.161 4.178 4.340 -0.001 0.000 0.211 234 L C 2.223 179.089 176.870 -0.007 0.000 1.071 234 L CA 1.381 56.222 54.840 0.001 0.000 0.749 234 L CB -0.602 41.441 42.059 -0.026 0.000 0.890 234 L HN -0.087 nan 8.230 nan 0.000 0.431 235 I N -0.342 120.177 120.570 -0.086 0.000 2.286 235 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 235 I C 2.306 178.454 176.117 0.052 0.000 1.115 235 I CA 1.586 62.849 61.300 -0.062 0.000 1.392 235 I CB -0.499 37.305 38.000 -0.327 0.000 1.065 235 I HN 0.386 nan 8.210 nan 0.000 0.418 236 D N 0.324 120.806 120.400 0.136 0.000 2.097 236 D HA -0.236 4.403 4.640 -0.001 0.000 0.195 236 D C 2.071 178.397 176.300 0.043 0.000 0.989 236 D CA 1.185 55.287 54.000 0.171 0.000 0.827 236 D CB 0.004 40.954 40.800 0.249 0.000 0.966 236 D HN 0.395 nan 8.370 nan 0.000 0.456 237 E N -0.810 119.421 120.200 0.051 0.000 2.209 237 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 237 E C 0.956 177.554 176.600 -0.003 0.000 0.993 237 E CA 0.147 56.561 56.400 0.023 0.000 0.819 237 E CB -0.046 29.674 29.700 0.034 0.000 0.745 237 E HN 0.123 nan 8.360 nan 0.000 0.477 241 A N 2.473 125.178 122.820 -0.193 0.000 1.865 241 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 241 A C 1.914 179.381 177.584 -0.196 0.000 1.191 241 A CA 1.624 53.573 52.037 -0.147 0.000 0.623 241 A CB -0.558 18.392 19.000 -0.085 0.000 0.826 241 A HN 0.277 nan 8.150 nan 0.000 0.444 242 I N 0.840 121.225 120.570 -0.308 0.000 2.118 242 I HA -0.257 3.912 4.170 -0.001 0.000 0.241 242 I C 2.841 178.858 176.117 -0.167 0.000 1.070 242 I CA 2.423 63.568 61.300 -0.258 0.000 1.327 242 I CB -1.899 35.813 38.000 -0.480 0.000 1.034 242 I HN 0.595 nan 8.210 nan 0.000 0.405 243 T N -2.081 112.343 114.554 -0.216 0.000 2.915 243 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 243 T C 1.464 176.136 174.700 -0.048 0.000 1.071 243 T CA 1.136 63.184 62.100 -0.087 0.000 1.132 243 T CB -0.280 68.574 68.868 -0.024 0.000 0.878 243 T HN 0.196 nan 8.240 nan 0.000 0.479 244 D N 1.020 121.370 120.400 -0.084 0.000 2.123 244 D HA -0.005 4.634 4.640 -0.001 0.000 0.200 244 D C 2.309 178.542 176.300 -0.113 0.000 0.976 244 D CA 0.798 54.754 54.000 -0.073 0.000 0.831 244 D CB -0.261 40.495 40.800 -0.072 0.000 0.974 244 D HN 0.359 nan 8.370 nan 0.000 0.469 245 R N -0.725 119.651 120.500 -0.207 0.000 2.075 245 R HA -0.042 4.297 4.340 -0.001 0.000 0.226 245 R C 1.595 177.655 176.300 -0.400 0.000 1.114 245 R CA 0.858 56.734 56.100 -0.372 0.000 0.972 245 R CB 0.087 30.016 30.300 -0.619 0.000 0.869 245 R HN 0.300 nan 8.270 nan 0.000 0.437 246 Y N -1.431 118.863 120.300 -0.010 0.000 2.498 246 Y HA 0.318 4.867 4.550 -0.002 0.000 0.259 246 Y C 0.838 176.750 175.900 0.020 0.000 1.086 246 Y CA 0.053 58.163 58.100 0.018 0.000 1.287 246 Y CB 1.417 39.889 38.460 0.019 0.000 1.146 246 Y HN 0.237 nan 8.280 nan 0.000 0.523 247 G N -0.015 108.857 108.800 0.119 0.000 2.317 247 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.445 247 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.445 247 G C -0.552 174.383 174.900 0.059 0.000 1.486 247 G CA -0.869 44.280 45.100 0.082 0.000 0.991 247 G HN -0.007 nan 8.290 nan 0.000 0.660 248 R N 0.064 120.591 120.500 0.044 0.000 2.193 248 R HA 0.030 4.369 4.340 -0.001 0.000 0.213 248 R C 2.014 178.334 176.300 0.032 0.000 1.055 248 R CA 1.369 57.502 56.100 0.055 0.000 0.995 248 R CB 0.061 30.371 30.300 0.016 0.000 0.893 248 R HN 0.533 nan 8.270 nan 0.000 0.459 249 N N -0.448 118.258 118.700 0.009 0.000 2.295 249 N HA -0.021 4.718 4.740 -0.001 0.000 0.221 249 N C -0.882 174.644 175.510 0.027 0.000 1.129 249 N CA 0.049 53.094 53.050 -0.008 0.000 0.836 249 N CB 0.313 38.789 38.487 -0.019 0.000 1.040 249 N HN -0.178 nan 8.380 nan 0.000 0.494 250 T N 1.703 116.276 114.554 0.031 0.000 2.870 250 T HA 0.104 4.453 4.350 -0.001 0.000 0.300 250 T C 0.340 175.045 174.700 0.009 0.000 0.989 250 T CA -0.385 61.727 62.100 0.020 0.000 1.139 250 T CB 1.015 69.889 68.868 0.010 0.000 0.920 250 T HN 0.207 nan 8.240 nan 0.000 0.537 251 L N 4.375 125.619 121.223 0.035 0.000 2.410 251 L HA 0.376 4.715 4.340 -0.001 0.000 0.273 251 L C -0.729 176.150 176.870 0.015 0.000 1.152 251 L CA -0.157 54.734 54.840 0.085 0.000 0.855 251 L CB 0.371 42.529 42.059 0.166 0.000 1.129 251 L HN 0.620 nan 8.230 nan 0.000 0.463 252 I N 4.713 125.286 120.570 0.005 0.000 2.439 252 I HA 0.191 4.360 4.170 -0.001 0.000 0.283 252 I C -0.176 175.846 176.117 -0.159 0.000 1.023 252 I CA -0.061 61.158 61.300 -0.135 0.000 1.100 252 I CB 1.745 39.600 38.000 -0.242 0.000 1.238 252 I HN 0.527 nan 8.210 nan 0.000 0.445 253 Q N 6.662 126.301 119.800 -0.269 0.000 2.390 253 Q HA 0.413 4.753 4.340 -0.001 0.000 0.249 253 Q C -1.230 174.547 176.000 -0.371 0.000 0.996 253 Q CA -0.554 54.935 55.803 -0.524 0.000 0.899 253 Q CB 0.694 29.143 28.738 -0.482 0.000 1.216 253 Q HN 0.427 nan 8.270 nan 0.000 0.465 254 F N 2.684 122.413 119.950 -0.369 0.000 2.471 254 F HA 0.217 4.743 4.527 -0.001 0.000 0.353 254 F C 0.488 176.222 175.800 -0.110 0.000 1.113 254 F CA 0.403 58.277 58.000 -0.209 0.000 1.262 254 F CB 1.076 39.872 39.000 -0.341 0.000 1.146 254 F HN 0.610 nan 8.300 nan 0.000 0.578 255 E N 1.523 121.900 120.200 0.296 0.000 2.321 255 E HA 0.260 4.609 4.350 -0.001 0.000 0.278 255 E C -1.443 175.288 176.600 0.218 0.000 0.902 255 E CA -0.611 55.889 56.400 0.166 0.000 0.758 255 E CB 1.008 30.695 29.700 -0.022 0.000 1.213 255 E HN 0.470 nan 8.360 nan 0.000 0.426 256 D N 2.495 122.984 120.400 0.148 0.000 2.697 256 D HA -0.216 4.423 4.640 -0.001 0.000 0.238 256 D C -0.813 175.503 176.300 0.026 0.000 1.152 256 D CA 1.016 55.053 54.000 0.062 0.000 0.666 256 D CB -1.098 39.683 40.800 -0.032 0.000 1.037 256 D HN 0.222 nan 8.370 nan 0.000 0.423 257 F N 0.248 120.218 119.950 0.034 0.000 2.377 257 F HA 0.608 5.134 4.527 -0.001 0.000 0.335 257 F C 1.956 177.786 175.800 0.051 0.000 1.099 257 F CA 0.073 58.123 58.000 0.083 0.000 1.072 257 F CB 0.426 39.528 39.000 0.171 0.000 1.417 257 F HN -0.023 nan 8.300 nan 0.000 0.495 258 G N 0.439 109.401 108.800 0.271 0.000 2.572 258 G HA2 0.051 4.010 3.960 -0.001 0.000 0.261 258 G HA3 0.051 4.010 3.960 -0.001 0.000 0.261 258 G C 0.726 175.732 174.900 0.177 0.000 1.197 258 G CA -0.390 44.808 45.100 0.164 0.000 0.870 258 G HN 0.626 nan 8.290 nan 0.000 0.548 259 N N 0.008 118.795 118.700 0.146 0.000 2.011 259 N HA -0.249 4.490 4.740 -0.001 0.000 0.199 259 N C 1.754 177.419 175.510 0.258 0.000 1.047 259 N CA 2.290 55.440 53.050 0.167 0.000 0.863 259 N CB -0.713 37.898 38.487 0.206 0.000 1.056 259 N HN 0.804 nan 8.380 nan 0.000 0.427 260 H N 0.061 119.233 119.070 0.170 0.000 2.252 260 H HA -0.098 4.457 4.556 -0.001 0.000 0.292 260 H C 1.835 177.227 175.328 0.107 0.000 1.082 260 H CA 2.595 58.737 56.048 0.157 0.000 1.229 260 H CB -0.283 29.533 29.762 0.091 0.000 1.353 260 H HN 0.458 nan 8.280 nan 0.000 0.488 261 N N 0.043 118.986 118.700 0.405 0.000 2.272 261 N HA -0.176 4.563 4.740 -0.001 0.000 0.185 261 N C 1.903 177.551 175.510 0.229 0.000 1.014 261 N CA 0.657 53.898 53.050 0.317 0.000 0.870 261 N CB -0.099 38.811 38.487 0.705 0.000 0.975 261 N HN 0.461 nan 8.380 nan 0.000 0.433 262 A N 0.747 123.634 122.820 0.111 0.000 1.845 262 A HA -0.126 4.193 4.320 -0.001 0.000 0.215 262 A C 1.803 179.181 177.584 -0.343 0.000 1.195 262 A CA 1.232 53.158 52.037 -0.184 0.000 0.616 262 A CB -0.886 17.904 19.000 -0.349 0.000 0.832 262 A HN 0.235 nan 8.150 nan 0.000 0.443 263 F N -0.574 119.291 119.950 -0.141 0.000 2.098 263 F HA -0.056 4.470 4.527 -0.001 0.000 0.294 263 F C 2.485 178.194 175.800 -0.151 0.000 1.107 263 F CA 1.540 59.400 58.000 -0.234 0.000 1.234 263 F CB -0.377 38.367 39.000 -0.427 0.000 1.002 263 F HN 0.191 nan 8.300 nan 0.000 0.472 264 R N 0.407 120.938 120.500 0.052 0.000 2.112 264 R HA -0.246 4.093 4.340 -0.001 0.000 0.242 264 R C 2.121 178.295 176.300 -0.210 0.000 1.137 264 R CA 2.323 58.362 56.100 -0.102 0.000 0.944 264 R CB -0.967 29.239 30.300 -0.156 0.000 0.857 264 R HN 0.263 nan 8.270 nan 0.000 0.435 265 F N 0.223 120.110 119.950 -0.105 0.000 2.186 265 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 265 F C 2.200 177.839 175.800 -0.269 0.000 1.090 265 F CA 0.535 58.400 58.000 -0.225 0.000 1.307 265 F CB -0.257 38.467 39.000 -0.461 0.000 1.019 265 F HN 0.147 nan 8.300 nan 0.000 0.489 266 L N 1.015 122.149 121.223 -0.148 0.000 1.994 266 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 266 L C 2.517 179.413 176.870 0.043 0.000 1.071 266 L CA 1.833 56.623 54.840 -0.082 0.000 0.745 266 L CB -0.743 41.260 42.059 -0.093 0.000 0.892 266 L HN 0.019 nan 8.230 nan 0.000 0.431 267 R N -0.006 120.520 120.500 0.042 0.000 2.091 267 R HA -0.245 4.094 4.340 -0.001 0.000 0.238 267 R C 2.436 178.737 176.300 0.001 0.000 1.136 267 R CA 2.186 58.321 56.100 0.059 0.000 0.959 267 R CB -0.425 29.929 30.300 0.091 0.000 0.856 267 R HN 0.501 nan 8.270 nan 0.000 0.437 268 K N -1.213 119.134 120.400 -0.089 0.000 2.155 268 K HA -0.138 4.181 4.320 -0.001 0.000 0.203 268 K C 1.056 177.498 176.600 -0.264 0.000 1.052 268 K CA 1.450 57.593 56.287 -0.240 0.000 0.948 268 K CB 0.011 32.247 32.500 -0.440 0.000 0.728 268 K HN 0.374 nan 8.250 nan 0.000 0.448 269 Y N 0.047 120.450 120.300 0.173 0.000 2.498 269 Y HA 0.127 4.676 4.550 -0.001 0.000 0.259 269 Y C 1.931 177.987 175.900 0.260 0.000 1.086 269 Y CA -0.105 58.154 58.100 0.266 0.000 1.287 269 Y CB 0.308 38.995 38.460 0.378 0.000 1.146 269 Y HN 0.019 nan 8.280 nan 0.000 0.523 270 R N 1.395 122.095 120.500 0.334 0.000 2.185 270 R HA -0.175 4.164 4.340 -0.001 0.000 0.247 270 R C 0.898 177.413 176.300 0.358 0.000 1.159 270 R CA 1.953 58.249 56.100 0.327 0.000 0.988 270 R CB -0.563 29.883 30.300 0.243 0.000 0.871 270 R HN 0.351 nan 8.270 nan 0.000 0.458 271 E N 0.666 120.998 120.200 0.220 0.000 2.501 271 E HA 0.064 4.413 4.350 -0.001 0.000 0.200 271 E C 0.820 177.479 176.600 0.099 0.000 1.016 271 E CA 0.020 56.428 56.400 0.015 0.000 0.921 271 E CB 0.585 30.233 29.700 -0.087 0.000 1.034 271 E HN 0.448 nan 8.360 nan 0.000 0.468 272 K N -0.325 120.236 120.400 0.268 0.000 2.462 272 K HA 0.167 4.486 4.320 -0.001 0.000 0.201 272 K C -0.437 176.060 176.600 -0.172 0.000 1.268 272 K CA 0.161 56.467 56.287 0.031 0.000 0.933 272 K CB 0.763 33.165 32.500 -0.165 0.000 1.162 272 K HN -0.033 nan 8.250 nan 0.000 0.527 273 Y N -1.029 119.411 120.300 0.234 0.000 2.602 273 Y HA 0.269 4.818 4.550 -0.001 0.000 0.342 273 Y C -0.475 175.396 175.900 -0.049 0.000 1.029 273 Y CA -1.307 56.812 58.100 0.031 0.000 1.080 273 Y CB 1.587 40.069 38.460 0.036 0.000 1.284 273 Y HN -0.109 nan 8.280 nan 0.000 0.485 274 C N 2.401 121.741 119.300 0.067 0.000 2.518 274 C HA 0.469 4.928 4.460 -0.001 0.000 0.456 274 C C 0.173 175.277 174.990 0.191 0.000 1.016 274 C CA 0.253 59.299 59.018 0.047 0.000 1.210 274 C CB -2.334 25.413 27.740 0.012 0.000 1.542 274 C HN 0.707 nan 8.230 nan 0.000 0.545 275 T N 3.730 118.461 114.554 0.294 0.000 2.916 275 T HA 0.843 5.192 4.350 -0.001 0.000 0.292 275 T C -1.017 173.975 174.700 0.485 0.000 1.055 275 T CA -0.350 61.960 62.100 0.350 0.000 1.009 275 T CB 1.268 70.367 68.868 0.385 0.000 1.118 275 T HN 0.817 nan 8.240 nan 0.000 0.497 276 F N 1.389 121.520 119.950 0.301 0.000 2.719 276 F HA 0.574 5.100 4.527 -0.001 0.000 0.309 276 F C -1.626 174.321 175.800 0.246 0.000 1.138 276 F CA -1.118 57.050 58.000 0.281 0.000 0.943 276 F CB 1.277 40.508 39.000 0.385 0.000 1.304 276 F HN 0.425 nan 8.300 nan 0.000 0.445 277 N N 2.621 121.467 118.700 0.244 0.000 2.469 277 N HA 0.134 4.873 4.740 -0.001 0.000 0.253 277 N C -0.131 175.479 175.510 0.167 0.000 0.970 277 N CA -0.089 52.981 53.050 0.032 0.000 0.940 277 N CB 1.573 40.020 38.487 -0.067 0.000 1.128 277 N HN 0.971 nan 8.380 nan 0.000 0.503 278 D N 2.405 122.842 120.400 0.062 0.000 2.084 278 D HA -0.146 4.493 4.640 -0.001 0.000 0.194 278 D C 0.781 177.190 176.300 0.183 0.000 0.990 278 D CA 1.479 55.649 54.000 0.282 0.000 0.826 278 D CB 0.303 41.175 40.800 0.120 0.000 0.971 278 D HN 0.556 nan 8.370 nan 0.000 0.453 279 D N -0.506 119.943 120.400 0.083 0.000 2.263 279 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 279 D C 2.045 178.343 176.300 -0.003 0.000 0.971 279 D CA 0.653 54.681 54.000 0.047 0.000 0.867 279 D CB 0.334 41.142 40.800 0.013 0.000 0.929 279 D HN 0.409 nan 8.370 nan 0.000 0.492 280 I N 0.213 120.750 120.570 -0.054 0.000 2.681 280 I HA -0.146 4.024 4.170 -0.001 0.000 0.247 280 I C 2.326 178.378 176.117 -0.108 0.000 1.091 280 I CA 0.365 61.602 61.300 -0.104 0.000 1.442 280 I CB -0.026 37.855 38.000 -0.198 0.000 1.219 280 I HN -0.205 nan 8.210 nan 0.000 0.451 281 Q N 0.841 120.523 119.800 -0.196 0.000 2.123 281 Q HA 0.007 4.346 4.340 -0.001 0.000 0.196 281 Q C 2.257 177.967 176.000 -0.483 0.000 0.958 281 Q CA 1.417 56.862 55.803 -0.597 0.000 0.841 281 Q CB -0.338 27.699 28.738 -1.167 0.000 0.915 281 Q HN 0.556 nan 8.270 nan 0.000 0.455 282 G N 0.448 109.247 108.800 -0.001 0.000 2.402 282 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.216 282 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.216 282 G C 1.376 176.419 174.900 0.239 0.000 1.162 282 G CA 1.323 46.616 45.100 0.321 0.000 0.777 282 G HN 0.263 nan 8.290 nan 0.000 0.539 283 T N 1.575 116.232 114.554 0.172 0.000 2.915 283 T HA 0.097 4.446 4.350 -0.001 0.000 0.269 283 T C 2.742 177.530 174.700 0.147 0.000 1.071 283 T CA 1.228 63.424 62.100 0.160 0.000 1.132 283 T CB -0.203 68.741 68.868 0.126 0.000 0.878 283 T HN 0.374 nan 8.240 nan 0.000 0.479 284 A N 1.793 124.668 122.820 0.092 0.000 1.855 284 A HA 0.193 4.513 4.320 -0.001 0.000 0.215 284 A C 2.718 180.388 177.584 0.144 0.000 1.191 284 A CA 1.731 53.823 52.037 0.091 0.000 0.613 284 A CB -1.308 17.695 19.000 0.004 0.000 0.829 284 A HN 0.489 nan 8.150 nan 0.000 0.442 285 A N -0.129 122.797 122.820 0.176 0.000 1.917 285 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 285 A C 2.293 180.000 177.584 0.205 0.000 1.182 285 A CA 2.597 54.765 52.037 0.218 0.000 0.633 285 A CB -1.326 17.862 19.000 0.313 0.000 0.819 285 A HN 0.953 nan 8.150 nan 0.000 0.448 286 V N -1.755 118.292 119.914 0.222 0.000 2.270 286 V HA -0.097 4.022 4.120 -0.001 0.000 0.245 286 V C 2.766 179.062 176.094 0.337 0.000 1.043 286 V CA 1.746 64.199 62.300 0.255 0.000 1.014 286 V CB -1.818 30.118 31.823 0.189 0.000 0.645 286 V HN 0.527 nan 8.190 nan 0.000 0.447 287 A N 0.685 123.684 122.820 0.298 0.000 1.908 287 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 287 A C 2.207 179.961 177.584 0.283 0.000 1.181 287 A CA 2.213 54.469 52.037 0.364 0.000 0.627 287 A CB -0.729 18.459 19.000 0.314 0.000 0.818 287 A HN 0.514 nan 8.150 nan 0.000 0.445 288 L N -0.209 121.128 121.223 0.190 0.000 2.046 288 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 288 L C 2.694 179.622 176.870 0.096 0.000 1.077 288 L CA 2.155 57.064 54.840 0.115 0.000 0.747 288 L CB -0.873 41.245 42.059 0.099 0.000 0.896 288 L HN 0.362 nan 8.230 nan 0.000 0.432 289 A N -0.515 122.381 122.820 0.126 0.000 1.883 289 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 289 A C 2.328 179.878 177.584 -0.057 0.000 1.186 289 A CA 1.806 53.877 52.037 0.057 0.000 0.624 289 A CB -1.628 17.442 19.000 0.118 0.000 0.822 289 A HN 0.532 nan 8.150 nan 0.000 0.444 290 G N -1.158 107.640 108.800 -0.003 0.000 2.448 290 G HA2 0.030 3.989 3.960 -0.001 0.000 0.218 290 G HA3 0.030 3.989 3.960 -0.001 0.000 0.218 290 G C 1.262 176.236 174.900 0.124 0.000 1.135 290 G CA 0.872 45.871 45.100 -0.168 0.000 0.784 290 G HN 0.338 nan 8.290 nan 0.000 0.543 291 L N 0.048 121.339 121.223 0.112 0.000 2.240 291 L HA 0.199 4.538 4.340 -0.001 0.000 0.211 291 L C 2.564 179.404 176.870 -0.052 0.000 1.106 291 L CA 0.636 55.448 54.840 -0.047 0.000 0.793 291 L CB -0.594 41.397 42.059 -0.112 0.000 0.927 291 L HN 0.076 nan 8.230 nan 0.000 0.446 292 L N -0.672 120.532 121.223 -0.032 0.000 2.044 292 L HA 0.001 4.340 4.340 -0.001 0.000 0.205 292 L C 2.663 179.512 176.870 -0.035 0.000 1.075 292 L CA 1.846 56.668 54.840 -0.031 0.000 0.747 292 L CB -1.728 40.317 42.059 -0.023 0.000 0.903 292 L HN 0.217 nan 8.230 nan 0.000 0.435 293 A N -0.425 122.354 122.820 -0.069 0.000 1.908 293 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 293 A C 2.500 180.065 177.584 -0.032 0.000 1.181 293 A CA 2.004 53.996 52.037 -0.075 0.000 0.627 293 A CB -0.830 18.074 19.000 -0.160 0.000 0.818 293 A HN 0.409 nan 8.150 nan 0.000 0.445 294 A N -0.951 121.862 122.820 -0.011 0.000 1.865 294 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 294 A C 2.128 179.724 177.584 0.020 0.000 1.191 294 A CA 2.289 54.339 52.037 0.022 0.000 0.623 294 A CB -0.715 18.307 19.000 0.035 0.000 0.826 294 A HN 0.528 nan 8.150 nan 0.000 0.444 295 Q N 0.162 119.972 119.800 0.017 0.000 2.217 295 Q HA -0.227 4.112 4.340 -0.001 0.000 0.209 295 Q C 1.791 177.810 176.000 0.032 0.000 0.988 295 Q CA 2.372 58.202 55.803 0.044 0.000 0.878 295 Q CB -0.466 28.303 28.738 0.052 0.000 0.909 295 Q HN 0.714 nan 8.270 nan 0.000 0.424 296 K N -0.942 119.468 120.400 0.017 0.000 2.211 296 K HA -0.121 4.198 4.320 -0.001 0.000 0.204 296 K C 1.917 178.527 176.600 0.016 0.000 1.047 296 K CA 1.372 57.666 56.287 0.013 0.000 0.935 296 K CB -0.158 32.344 32.500 0.003 0.000 0.728 296 K HN 0.350 nan 8.250 nan 0.000 0.452 297 V N -1.707 118.219 119.914 0.020 0.000 2.685 297 V HA 0.026 4.145 4.120 -0.001 0.000 0.244 297 V C 1.646 177.751 176.094 0.019 0.000 1.054 297 V CA 0.791 63.105 62.300 0.022 0.000 1.076 297 V CB -0.127 31.713 31.823 0.029 0.000 0.725 297 V HN 0.157 nan 8.190 nan 0.000 0.467 298 I N 0.644 121.227 120.570 0.022 0.000 2.494 298 I HA 0.060 4.229 4.170 -0.001 0.000 0.250 298 I C 1.496 177.616 176.117 0.006 0.000 1.112 298 I CA 0.971 62.280 61.300 0.014 0.000 1.438 298 I CB -0.138 37.876 38.000 0.023 0.000 1.111 298 I HN 0.424 nan 8.210 nan 0.000 0.431 299 S N 1.520 117.231 115.700 0.019 0.000 3.682 299 S HA -0.220 4.249 4.470 -0.001 0.000 0.354 299 S C 0.384 174.968 174.600 -0.027 0.000 1.034 299 S CA 0.571 58.777 58.200 0.009 0.000 1.084 299 S CB -1.576 61.626 63.200 0.003 0.000 0.903 299 S HN 0.502 nan 8.310 nan 0.000 0.470 300 K N 1.606 121.973 120.400 -0.055 0.000 2.350 300 K HA 0.263 4.582 4.320 -0.001 0.000 0.279 300 K C -2.624 173.815 176.600 -0.269 0.000 1.027 300 K CA -1.702 54.470 56.287 -0.191 0.000 0.969 300 K CB 0.406 32.721 32.500 -0.309 0.000 0.954 300 K HN -0.045 nan 8.250 nan 0.000 0.474 301 P HA -0.039 nan 4.420 nan 0.000 0.267 301 P C 0.471 177.646 177.300 -0.208 0.000 1.209 301 P CA -0.037 62.970 63.100 -0.154 0.000 0.763 301 P CB 0.484 32.124 31.700 -0.101 0.000 0.816 302 I N 4.125 124.652 120.570 -0.071 0.000 2.181 302 I HA -0.401 3.768 4.170 -0.001 0.000 0.247 302 I C 2.091 178.224 176.117 0.028 0.000 1.081 302 I CA 2.639 63.970 61.300 0.051 0.000 1.340 302 I CB -0.480 37.569 38.000 0.081 0.000 1.036 302 I HN 0.431 nan 8.210 nan 0.000 0.417 303 S N 0.972 116.666 115.700 -0.010 0.000 2.374 303 S HA -0.262 4.207 4.470 -0.001 0.000 0.227 303 S C 1.604 176.199 174.600 -0.008 0.000 1.037 303 S CA 1.486 59.686 58.200 0.001 0.000 1.024 303 S CB -0.950 62.243 63.200 -0.011 0.000 0.861 303 S HN 0.776 nan 8.310 nan 0.000 0.456 304 E N 0.313 120.469 120.200 -0.074 0.000 2.368 304 E HA 0.106 4.455 4.350 -0.001 0.000 0.188 304 E C -0.582 175.978 176.600 -0.067 0.000 1.061 304 E CA -0.272 56.083 56.400 -0.076 0.000 0.933 304 E CB -0.597 29.038 29.700 -0.109 0.000 1.091 304 E HN 0.726 nan 8.360 nan 0.000 0.458 305 H N 1.868 120.944 119.070 0.010 0.000 2.846 305 H HA 0.221 4.776 4.556 -0.001 0.000 0.278 305 H C -0.575 174.772 175.328 0.030 0.000 1.117 305 H CA -0.169 55.882 56.048 0.006 0.000 1.406 305 H CB 0.760 30.526 29.762 0.007 0.000 1.445 305 H HN -0.058 nan 8.280 nan 0.000 0.469 306 K N 5.159 125.656 120.400 0.162 0.000 2.413 306 K HA 0.389 4.708 4.320 -0.001 0.000 0.257 306 K C -1.204 175.435 176.600 0.065 0.000 0.946 306 K CA -0.591 55.770 56.287 0.123 0.000 0.823 306 K CB 0.988 33.523 32.500 0.059 0.000 1.109 306 K HN 0.512 nan 8.250 nan 0.000 0.427 307 I N 3.747 124.372 120.570 0.092 0.000 2.693 307 I HA 0.447 4.616 4.170 -0.001 0.000 0.303 307 I C -1.064 175.086 176.117 0.054 0.000 1.025 307 I CA -1.293 59.987 61.300 -0.032 0.000 1.086 307 I CB 1.832 39.745 38.000 -0.144 0.000 1.268 307 I HN 0.400 nan 8.210 nan 0.000 0.440 308 L N 5.307 126.492 121.223 -0.063 0.000 2.491 308 L HA 0.536 4.876 4.340 -0.001 0.000 0.267 308 L C -1.478 175.469 176.870 0.129 0.000 0.971 308 L CA 0.059 54.972 54.840 0.122 0.000 0.857 308 L CB 1.084 43.173 42.059 0.051 0.000 1.226 308 L HN 0.286 nan 8.230 nan 0.000 0.408 309 F N 4.477 124.596 119.950 0.283 0.000 2.371 309 F HA 0.497 5.023 4.527 -0.002 0.000 0.329 309 F C 0.108 176.149 175.800 0.402 0.000 1.107 309 F CA -0.394 57.773 58.000 0.279 0.000 1.137 309 F CB 1.392 40.492 39.000 0.167 0.000 1.214 309 F HN 0.381 nan 8.300 nan 0.000 0.536 310 L N 2.904 124.417 121.223 0.484 0.000 2.335 310 L HA 0.762 5.102 4.340 -0.001 0.000 0.268 310 L C -0.261 176.752 176.870 0.238 0.000 1.037 310 L CA 0.228 55.248 54.840 0.300 0.000 0.895 310 L CB 0.223 42.208 42.059 -0.123 0.000 1.266 310 L HN 0.716 nan 8.230 nan 0.000 0.439 311 G N 3.312 112.287 108.800 0.290 0.000 2.764 311 G HA2 0.373 4.332 3.960 -0.001 0.000 0.678 311 G HA3 0.373 4.332 3.960 -0.001 0.000 0.678 311 G C -0.648 174.345 174.900 0.155 0.000 1.341 311 G CA -0.387 44.819 45.100 0.176 0.000 0.836 311 G HN 1.060 nan 8.290 nan 0.000 0.632 312 A N 0.898 123.777 122.820 0.099 0.000 2.956 312 A HA 0.833 5.152 4.320 -0.001 0.000 0.294 312 A C 1.026 178.644 177.584 0.056 0.000 0.993 312 A CA 1.071 53.137 52.037 0.048 0.000 1.032 312 A CB -0.046 18.997 19.000 0.072 0.000 1.129 312 A HN 2.113 nan 8.150 nan 0.000 0.505 313 G N -0.961 107.882 108.800 0.071 0.000 3.008 313 G HA2 0.424 4.383 3.960 -0.001 0.000 0.181 313 G HA3 0.424 4.383 3.960 -0.001 0.000 0.181 313 G C 0.598 175.605 174.900 0.178 0.000 1.309 313 G CA 0.142 45.323 45.100 0.134 0.000 1.009 313 G HN 0.287 nan 8.290 nan 0.000 0.584 314 E N -0.732 119.557 120.200 0.149 0.000 2.110 314 E HA -0.326 4.023 4.350 -0.001 0.000 0.225 314 E C 2.769 179.377 176.600 0.013 0.000 1.063 314 E CA 2.384 58.764 56.400 -0.033 0.000 0.906 314 E CB -0.287 29.323 29.700 -0.149 0.000 0.795 314 E HN 0.423 nan 8.360 nan 0.000 0.479 315 A N 0.536 123.365 122.820 0.015 0.000 1.877 315 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 315 A C 2.339 179.929 177.584 0.010 0.000 1.186 315 A CA 2.023 54.080 52.037 0.033 0.000 0.620 315 A CB -0.883 18.155 19.000 0.063 0.000 0.822 315 A HN 0.396 nan 8.150 nan 0.000 0.443 316 A N -0.103 122.695 122.820 -0.036 0.000 1.865 316 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 316 A C 2.131 179.399 177.584 -0.526 0.000 1.191 316 A CA 1.700 53.552 52.037 -0.308 0.000 0.623 316 A CB -0.740 18.106 19.000 -0.257 0.000 0.826 316 A HN 0.488 nan 8.150 nan 0.000 0.444 317 L N -0.723 120.367 121.223 -0.223 0.000 2.275 317 L HA -0.034 4.306 4.340 -0.001 0.000 0.215 317 L C 2.674 179.525 176.870 -0.032 0.000 1.119 317 L CA 0.702 55.466 54.840 -0.127 0.000 0.790 317 L CB -0.562 41.522 42.059 0.042 0.000 0.919 317 L HN 0.488 nan 8.230 nan 0.000 0.443 318 G N 0.256 109.054 108.800 -0.003 0.000 2.394 318 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.215 318 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.215 318 G C 1.585 176.492 174.900 0.012 0.000 1.165 318 G CA 0.368 45.478 45.100 0.017 0.000 0.784 318 G HN 0.217 nan 8.290 nan 0.000 0.535 319 I N 1.512 122.088 120.570 0.011 0.000 2.163 319 I HA -0.117 4.053 4.170 -0.001 0.000 0.240 319 I C 3.301 179.465 176.117 0.077 0.000 1.081 319 I CA 1.059 62.423 61.300 0.107 0.000 1.353 319 I CB -0.253 37.924 38.000 0.294 0.000 1.054 319 I HN 0.212 nan 8.210 nan 0.000 0.407 320 A N 0.691 123.434 122.820 -0.128 0.000 1.927 320 A HA -0.315 4.004 4.320 -0.001 0.000 0.220 320 A C 2.106 179.663 177.584 -0.044 0.000 1.185 320 A CA 2.498 54.374 52.037 -0.269 0.000 0.639 320 A CB -1.199 17.175 19.000 -1.044 0.000 0.820 320 A HN 0.553 nan 8.150 nan 0.000 0.451 321 N N -0.919 117.820 118.700 0.065 0.000 2.084 321 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 321 N C 1.656 177.252 175.510 0.143 0.000 1.030 321 N CA 1.431 54.595 53.050 0.189 0.000 0.849 321 N CB -0.209 38.380 38.487 0.170 0.000 1.012 321 N HN 0.348 nan 8.380 nan 0.000 0.423 322 L N 1.877 123.163 121.223 0.106 0.000 2.093 322 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 322 L C 2.014 178.943 176.870 0.098 0.000 1.085 322 L CA 1.084 55.986 54.840 0.102 0.000 0.755 322 L CB -0.465 41.651 42.059 0.096 0.000 0.904 322 L HN 0.189 nan 8.230 nan 0.000 0.435 323 I N -1.510 119.119 120.570 0.098 0.000 2.163 323 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 323 I C 1.253 177.421 176.117 0.086 0.000 1.085 323 I CA 0.418 61.764 61.300 0.077 0.000 1.347 323 I CB -0.321 37.728 38.000 0.081 0.000 1.044 323 I HN -0.062 nan 8.210 nan 0.000 0.408 329 E N 1.370 121.604 120.200 0.057 0.000 2.253 329 E HA -0.239 4.110 4.350 -0.001 0.000 0.202 329 E C 0.929 177.557 176.600 0.048 0.000 1.014 329 E CA 1.423 57.855 56.400 0.053 0.000 0.823 329 E CB -0.162 29.572 29.700 0.056 0.000 0.736 329 E HN 0.513 nan 8.360 nan 0.000 0.478 330 N N -0.383 118.347 118.700 0.049 0.000 2.320 330 N HA 0.062 4.801 4.740 -0.001 0.000 0.237 330 N C 0.530 176.068 175.510 0.046 0.000 1.129 330 N CA 0.665 53.743 53.050 0.047 0.000 0.854 330 N CB 1.332 39.851 38.487 0.053 0.000 1.083 330 N HN 0.256 nan 8.380 nan 0.000 0.504 331 G N 0.660 109.486 108.800 0.043 0.000 2.591 331 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.226 331 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.226 331 G C -0.391 174.534 174.900 0.041 0.000 1.598 331 G CA -0.441 44.682 45.100 0.039 0.000 1.349 331 G HN 0.241 nan 8.290 nan 0.000 0.493 332 L N 1.403 122.653 121.223 0.046 0.000 4.472 332 L HA 0.172 4.511 4.340 -0.001 0.000 0.559 332 L C 1.491 178.388 176.870 0.045 0.000 1.145 332 L CA 1.088 55.956 54.840 0.048 0.000 0.519 332 L CB -0.145 41.951 42.059 0.063 0.000 0.551 332 L HN 1.810 nan 8.230 nan 0.000 1.100 333 S N 2.568 118.291 115.700 0.038 0.000 2.632 333 S HA 0.298 4.767 4.470 -0.001 0.000 0.271 333 S C 1.004 175.628 174.600 0.040 0.000 1.260 333 S CA 0.113 58.332 58.200 0.032 0.000 1.010 333 S CB 1.223 64.436 63.200 0.021 0.000 0.965 333 S HN 0.743 nan 8.310 nan 0.000 0.534 334 E N 0.797 121.019 120.200 0.036 0.000 2.070 334 E HA -0.294 4.055 4.350 -0.001 0.000 0.197 334 E C 2.053 178.676 176.600 0.038 0.000 1.004 334 E CA 1.756 58.182 56.400 0.042 0.000 0.805 334 E CB -0.340 29.375 29.700 0.025 0.000 0.744 334 E HN 0.808 nan 8.360 nan 0.000 0.451 335 Q N 0.574 120.382 119.800 0.013 0.000 2.045 335 Q HA -0.292 4.047 4.340 -0.001 0.000 0.206 335 Q C 1.949 177.956 176.000 0.012 0.000 0.991 335 Q CA 2.283 58.086 55.803 -0.001 0.000 0.851 335 Q CB -0.211 28.519 28.738 -0.014 0.000 0.911 335 Q HN 0.453 nan 8.270 nan 0.000 0.418 336 E N 0.594 120.805 120.200 0.019 0.000 2.085 336 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 336 E C 2.052 178.688 176.600 0.059 0.000 0.994 336 E CA 1.131 57.546 56.400 0.025 0.000 0.801 336 E CB -0.267 29.450 29.700 0.030 0.000 0.743 336 E HN 0.526 nan 8.360 nan 0.000 0.453 337 A N 1.610 124.480 122.820 0.085 0.000 1.849 337 A HA -0.343 3.976 4.320 -0.001 0.000 0.217 337 A C 2.127 179.824 177.584 0.188 0.000 1.202 337 A CA 2.047 54.161 52.037 0.128 0.000 0.629 337 A CB -0.866 18.213 19.000 0.131 0.000 0.834 337 A HN 0.227 nan 8.150 nan 0.000 0.447 338 Q N -1.112 118.826 119.800 0.230 0.000 2.217 338 Q HA -0.255 4.084 4.340 -0.001 0.000 0.209 338 Q C 2.038 178.250 176.000 0.353 0.000 0.988 338 Q CA 1.815 57.858 55.803 0.401 0.000 0.878 338 Q CB -0.226 28.625 28.738 0.189 0.000 0.909 338 Q HN 0.457 nan 8.270 nan 0.000 0.424 339 K N 1.145 121.580 120.400 0.059 0.000 2.283 339 K HA -0.077 4.242 4.320 -0.001 0.000 0.202 339 K C 1.030 177.626 176.600 -0.006 0.000 1.048 339 K CA 1.064 57.191 56.287 -0.266 0.000 0.948 339 K CB 0.204 32.576 32.500 -0.213 0.000 0.742 339 K HN 0.112 nan 8.250 nan 0.000 0.458 340 K N 0.042 120.538 120.400 0.160 0.000 2.476 340 K HA 0.171 4.490 4.320 -0.001 0.000 0.196 340 K C -0.302 176.498 176.600 0.333 0.000 1.025 340 K CA 0.215 56.652 56.287 0.250 0.000 1.138 340 K CB 0.338 32.951 32.500 0.189 0.000 0.860 340 K HN 0.081 nan 8.250 nan 0.000 0.515 341 I N 0.596 121.381 120.570 0.359 0.000 2.468 341 I HA 0.284 4.453 4.170 -0.001 0.000 0.285 341 I C -0.958 175.368 176.117 0.349 0.000 1.039 341 I CA -0.947 60.575 61.300 0.371 0.000 1.074 341 I CB 0.935 39.059 38.000 0.207 0.000 1.228 341 I HN -0.051 nan 8.210 nan 0.000 0.436 345 D N 4.821 125.189 120.400 -0.053 0.000 2.616 345 D HA 0.251 4.890 4.640 -0.001 0.000 0.260 345 D C 0.574 176.746 176.300 -0.213 0.000 1.158 345 D CA -0.487 53.495 54.000 -0.029 0.000 1.085 345 D CB 0.964 41.772 40.800 0.014 0.000 1.222 345 D HN 0.623 nan 8.370 nan 0.000 0.626 346 K N -0.758 119.495 120.400 -0.246 0.000 2.520 346 K HA -0.162 4.158 4.320 -0.001 0.000 0.197 346 K C 0.911 177.171 176.600 -0.567 0.000 1.043 346 K CA 1.232 57.281 56.287 -0.396 0.000 0.944 346 K CB -0.522 31.663 32.500 -0.524 0.000 0.770 346 K HN 0.458 nan 8.250 nan 0.000 0.480 347 Y N 0.407 120.623 120.300 -0.139 0.000 2.483 347 Y HA 0.229 4.778 4.550 -0.001 0.000 0.258 347 Y C 1.217 176.972 175.900 -0.242 0.000 1.083 347 Y CA -0.055 57.966 58.100 -0.132 0.000 1.283 347 Y CB 1.571 39.980 38.460 -0.084 0.000 1.178 347 Y HN 0.334 nan 8.280 nan 0.000 0.515 348 G N 0.336 108.871 108.800 -0.441 0.000 2.334 348 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.315 348 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.315 348 G C -1.929 172.584 174.900 -0.646 0.000 1.284 348 G CA -1.251 43.383 45.100 -0.776 0.000 0.985 348 G HN -0.077 nan 8.290 nan 0.000 0.504 349 L N 0.574 121.663 121.223 -0.224 0.000 2.540 349 L HA 0.382 4.721 4.340 -0.001 0.000 0.276 349 L C 1.024 177.982 176.870 0.146 0.000 1.212 349 L CA -0.023 54.929 54.840 0.186 0.000 0.893 349 L CB 0.275 42.554 42.059 0.367 0.000 1.138 349 L HN 0.440 nan 8.230 nan 0.000 0.491 350 L N 6.928 128.264 121.223 0.189 0.000 2.462 350 L HA 0.211 4.550 4.340 -0.001 0.000 0.283 350 L C -0.317 176.615 176.870 0.104 0.000 1.166 350 L CA -0.444 54.461 54.840 0.108 0.000 0.964 350 L CB -0.243 41.860 42.059 0.073 0.000 1.294 350 L HN 0.467 nan 8.230 nan 0.000 0.449 351 V N 0.284 120.260 119.914 0.103 0.000 2.628 351 V HA 0.442 4.562 4.120 -0.001 0.000 0.306 351 V C 0.216 176.336 176.094 0.043 0.000 1.045 351 V CA -1.392 60.973 62.300 0.108 0.000 0.905 351 V CB 1.720 33.647 31.823 0.173 0.000 0.997 351 V HN 0.489 nan 8.190 nan 0.000 0.436 352 K N 2.532 122.948 120.400 0.025 0.000 2.511 352 K HA 0.275 4.594 4.320 -0.001 0.000 0.280 352 K C 1.185 177.792 176.600 0.012 0.000 1.008 352 K CA 1.011 57.300 56.287 0.002 0.000 1.050 352 K CB 0.126 32.629 32.500 0.004 0.000 0.889 352 K HN 1.678 nan 8.250 nan 0.000 0.484 353 G N 2.279 111.075 108.800 -0.006 0.000 2.141 353 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.242 353 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.242 353 G C 0.101 174.999 174.900 -0.003 0.000 0.982 353 G CA 0.465 45.563 45.100 -0.005 0.000 0.662 353 G HN 0.753 nan 8.290 nan 0.000 0.527 354 R N -0.296 120.201 120.500 -0.005 0.000 2.531 354 R HA 0.690 5.029 4.340 -0.001 0.000 0.273 354 R C 1.371 177.651 176.300 -0.035 0.000 1.070 354 R CA 0.070 56.165 56.100 -0.007 0.000 1.112 354 R CB 0.922 31.224 30.300 0.003 0.000 1.049 354 R HN 0.053 nan 8.270 nan 0.000 0.508 355 K N 1.822 122.198 120.400 -0.041 0.000 2.020 355 K HA -0.119 4.200 4.320 -0.001 0.000 0.212 355 K C 0.637 177.165 176.600 -0.120 0.000 1.050 355 K CA 1.957 58.203 56.287 -0.068 0.000 0.929 355 K CB -0.388 32.076 32.500 -0.061 0.000 0.714 355 K HN 0.759 nan 8.250 nan 0.000 0.443 356 A N 2.066 124.784 122.820 -0.170 0.000 2.507 356 A HA 0.017 4.336 4.320 -0.001 0.000 0.235 356 A C -0.420 177.060 177.584 -0.174 0.000 1.070 356 A CA 0.013 51.873 52.037 -0.295 0.000 0.768 356 A CB 0.101 18.857 19.000 -0.405 0.000 1.011 356 A HN 0.236 nan 8.150 nan 0.000 0.502 357 K N 1.711 122.005 120.400 -0.177 0.000 2.237 357 K HA 0.474 4.794 4.320 -0.001 0.000 0.270 357 K C -0.531 176.033 176.600 -0.060 0.000 1.015 357 K CA -0.267 55.961 56.287 -0.099 0.000 0.949 357 K CB 0.679 33.129 32.500 -0.083 0.000 0.976 357 K HN 0.455 nan 8.250 nan 0.000 0.472 358 I N 1.465 122.001 120.570 -0.056 0.000 2.910 358 I HA 0.264 4.433 4.170 -0.001 0.000 0.310 358 I C -0.238 175.839 176.117 -0.067 0.000 1.043 358 I CA -0.735 60.535 61.300 -0.050 0.000 1.053 358 I CB 1.871 39.833 38.000 -0.062 0.000 1.242 358 I HN 0.792 nan 8.210 nan 0.000 0.452 359 D N -0.079 120.275 120.400 -0.077 0.000 2.531 359 D HA 0.240 4.879 4.640 -0.001 0.000 0.244 359 D C 0.746 176.936 176.300 -0.183 0.000 1.090 359 D CA -0.568 53.366 54.000 -0.110 0.000 0.989 359 D CB 1.180 41.934 40.800 -0.076 0.000 1.433 359 D HN 0.379 nan 8.370 nan 0.000 0.492 360 S N -0.506 115.025 115.700 -0.280 0.000 2.414 360 S HA -0.359 4.110 4.470 -0.001 0.000 0.241 360 S C 1.359 175.611 174.600 -0.580 0.000 1.079 360 S CA 1.704 59.616 58.200 -0.479 0.000 1.087 360 S CB -0.709 62.077 63.200 -0.691 0.000 0.927 360 S HN 0.574 nan 8.310 nan 0.000 0.456 361 Y N 1.149 121.274 120.300 -0.291 0.000 2.420 361 Y HA 0.161 4.710 4.550 -0.001 0.000 0.292 361 Y C 2.788 178.570 175.900 -0.198 0.000 1.119 361 Y CA 0.839 58.765 58.100 -0.290 0.000 1.229 361 Y CB -0.326 37.843 38.460 -0.485 0.000 1.026 361 Y HN 0.375 nan 8.280 nan 0.000 0.554 362 Q N 0.141 119.919 119.800 -0.036 0.000 2.096 362 Q HA -0.173 4.166 4.340 -0.001 0.000 0.197 362 Q C 1.747 177.660 176.000 -0.145 0.000 0.964 362 Q CA 1.141 56.936 55.803 -0.014 0.000 0.838 362 Q CB -0.151 28.578 28.738 -0.015 0.000 0.906 362 Q HN 0.370 nan 8.270 nan 0.000 0.444 363 E N 0.835 120.917 120.200 -0.196 0.000 2.181 363 E HA -0.239 4.110 4.350 -0.001 0.000 0.225 363 E C -0.959 175.439 176.600 -0.337 0.000 1.073 363 E CA 2.395 58.654 56.400 -0.235 0.000 0.916 363 E CB -0.940 28.626 29.700 -0.223 0.000 0.793 363 E HN 0.286 nan 8.360 nan 0.000 0.472 364 P HA -0.153 nan 4.420 nan 0.000 0.218 364 P C 0.539 177.362 177.300 -0.795 0.000 1.146 364 P CA 1.420 64.112 63.100 -0.679 0.000 0.813 364 P CB -0.029 31.085 31.700 -0.978 0.000 0.778 365 F N -2.679 117.053 119.950 -0.363 0.000 2.678 365 F HA 0.175 4.701 4.527 -0.002 0.000 0.305 365 F C 0.624 175.821 175.800 -1.005 0.000 1.090 365 F CA -0.194 57.420 58.000 -0.644 0.000 1.272 365 F CB -0.349 38.491 39.000 -0.266 0.000 1.060 365 F HN -0.365 nan 8.300 nan 0.000 0.576 366 T N 2.036 116.237 114.554 -0.590 0.000 2.739 366 T HA 0.218 4.567 4.350 -0.001 0.000 0.298 366 T C -0.219 174.186 174.700 -0.493 0.000 0.929 366 T CA -0.140 61.717 62.100 -0.405 0.000 1.014 366 T CB -0.014 68.734 68.868 -0.199 0.000 0.914 366 T HN 0.073 nan 8.240 nan 0.000 0.509 367 H N 0.737 119.630 119.070 -0.296 0.000 2.693 367 H HA 0.422 4.977 4.556 -0.001 0.000 0.348 367 H C 0.364 175.612 175.328 -0.133 0.000 1.222 367 H CA -1.181 54.664 56.048 -0.338 0.000 1.270 367 H CB 1.009 30.313 29.762 -0.763 0.000 1.798 367 H HN 0.420 nan 8.280 nan 0.000 0.592 368 S N 0.533 116.294 115.700 0.102 0.000 2.509 368 S HA 0.234 4.703 4.470 -0.001 0.000 0.287 368 S C 0.315 175.061 174.600 0.243 0.000 1.248 368 S CA -0.503 57.776 58.200 0.132 0.000 1.089 368 S CB -0.512 62.750 63.200 0.103 0.000 0.900 368 S HN 0.733 nan 8.310 nan 0.000 0.496 369 A N 7.178 130.121 122.820 0.206 0.000 2.616 369 A HA 0.245 4.564 4.320 -0.001 0.000 0.234 369 A C -1.942 175.777 177.584 0.224 0.000 1.024 369 A CA -0.491 51.686 52.037 0.233 0.000 0.758 369 A CB -0.543 18.544 19.000 0.144 0.000 0.939 369 A HN 0.650 nan 8.150 nan 0.000 0.510 370 P HA 0.245 nan 4.420 nan 0.000 0.276 370 P C 0.676 178.012 177.300 0.060 0.000 1.261 370 P CA -0.578 62.584 63.100 0.105 0.000 0.800 370 P CB 0.460 32.147 31.700 -0.022 0.000 1.066 371 E N -0.840 119.377 120.200 0.030 0.000 2.197 371 E HA -0.163 4.186 4.350 -0.001 0.000 0.205 371 E C 0.597 177.209 176.600 0.020 0.000 1.029 371 E CA 1.570 57.982 56.400 0.021 0.000 0.828 371 E CB -0.626 29.076 29.700 0.003 0.000 0.737 371 E HN 0.339 nan 8.360 nan 0.000 0.464 372 S N -0.487 115.220 115.700 0.012 0.000 2.548 372 S HA 0.462 4.931 4.470 -0.001 0.000 0.286 372 S C -0.788 173.832 174.600 0.033 0.000 1.098 372 S CA -0.802 57.408 58.200 0.017 0.000 0.930 372 S CB 0.961 64.161 63.200 0.001 0.000 1.070 372 S HN -0.031 nan 8.310 nan 0.000 0.480 373 I N 4.862 125.462 120.570 0.051 0.000 2.291 373 I HA 0.337 4.506 4.170 -0.001 0.000 0.290 373 I C -2.219 173.953 176.117 0.091 0.000 1.050 373 I CA -2.480 58.868 61.300 0.079 0.000 1.245 373 I CB 0.627 38.676 38.000 0.082 0.000 1.405 373 I HN 0.406 nan 8.210 nan 0.000 0.478 374 P HA 0.075 nan 4.420 nan 0.000 0.263 374 P C -0.033 177.401 177.300 0.223 0.000 1.195 374 P CA 0.149 63.330 63.100 0.135 0.000 0.762 374 P CB 0.804 32.590 31.700 0.144 0.000 0.799 375 D N 0.009 120.511 120.400 0.171 0.000 2.277 375 D HA -0.016 4.623 4.640 -0.001 0.000 0.209 375 D C 1.079 177.541 176.300 0.270 0.000 0.970 375 D CA 1.167 55.281 54.000 0.190 0.000 0.874 375 D CB -0.185 40.686 40.800 0.118 0.000 0.982 375 D HN 0.423 nan 8.370 nan 0.000 0.504 376 T N -3.041 111.639 114.554 0.210 0.000 2.883 376 T HA 0.351 4.701 4.350 -0.001 0.000 0.284 376 T C 0.432 175.120 174.700 -0.020 0.000 1.041 376 T CA -0.860 61.356 62.100 0.193 0.000 1.007 376 T CB 1.019 69.951 68.868 0.107 0.000 1.220 376 T HN -0.113 nan 8.240 nan 0.000 0.552 377 F N 0.029 119.785 119.950 -0.324 0.000 2.710 377 F HA 0.268 4.794 4.527 -0.001 0.000 0.298 377 F C 2.229 177.836 175.800 -0.322 0.000 1.137 377 F CA 0.633 58.238 58.000 -0.657 0.000 1.444 377 F CB -0.037 38.660 39.000 -0.505 0.000 1.111 377 F HN 0.796 nan 8.300 nan 0.000 0.580 378 E N 0.098 120.239 120.200 -0.098 0.000 2.076 378 E HA -0.172 4.177 4.350 -0.001 0.000 0.190 378 E C 1.529 178.013 176.600 -0.193 0.000 0.979 378 E CA 1.330 57.661 56.400 -0.114 0.000 0.807 378 E CB -0.004 29.683 29.700 -0.022 0.000 0.761 378 E HN 0.344 nan 8.360 nan 0.000 0.454 379 D N 0.752 121.066 120.400 -0.143 0.000 2.092 379 D HA -0.187 4.452 4.640 -0.001 0.000 0.193 379 D C 1.846 178.024 176.300 -0.203 0.000 0.994 379 D CA 1.496 55.424 54.000 -0.120 0.000 0.828 379 D CB -0.562 40.215 40.800 -0.039 0.000 0.963 379 D HN 0.253 nan 8.370 nan 0.000 0.450 380 A N 0.692 123.333 122.820 -0.298 0.000 1.917 380 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 380 A C 2.454 179.763 177.584 -0.458 0.000 1.182 380 A CA 1.699 53.514 52.037 -0.370 0.000 0.633 380 A CB -0.968 17.715 19.000 -0.529 0.000 0.819 380 A HN 0.203 nan 8.150 nan 0.000 0.448 381 V N 0.671 120.247 119.914 -0.563 0.000 2.358 381 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 381 V C 2.158 178.080 176.094 -0.287 0.000 1.047 381 V CA 2.436 64.463 62.300 -0.456 0.000 1.035 381 V CB -0.782 30.785 31.823 -0.427 0.000 0.658 381 V HN 0.615 nan 8.190 nan 0.000 0.452 382 N N 0.174 118.735 118.700 -0.231 0.000 2.120 382 N HA -0.086 4.654 4.740 -0.001 0.000 0.188 382 N C 1.728 177.142 175.510 -0.161 0.000 1.024 382 N CA 2.040 54.992 53.050 -0.163 0.000 0.852 382 N CB -0.295 38.118 38.487 -0.122 0.000 1.003 382 N HN 0.477 nan 8.380 nan 0.000 0.424 383 I N 0.476 120.938 120.570 -0.179 0.000 2.110 383 I HA -0.212 3.958 4.170 -0.001 0.000 0.236 383 I C 1.753 177.733 176.117 -0.229 0.000 1.068 383 I CA 0.785 61.981 61.300 -0.174 0.000 1.333 383 I CB -0.191 37.712 38.000 -0.161 0.000 1.054 383 I HN -0.002 nan 8.210 nan 0.000 0.402 384 L N 0.564 121.597 121.223 -0.316 0.000 2.141 384 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 384 L C 0.817 177.514 176.870 -0.288 0.000 1.094 384 L CA 1.075 55.671 54.840 -0.407 0.000 0.763 384 L CB -1.062 40.657 42.059 -0.567 0.000 0.908 384 L HN 0.197 nan 8.230 nan 0.000 0.437 385 K N -0.767 119.490 120.400 -0.239 0.000 3.419 385 K HA -0.150 4.169 4.320 -0.001 0.000 0.272 385 K C -2.295 174.208 176.600 -0.161 0.000 0.973 385 K CA 0.250 56.430 56.287 -0.179 0.000 0.749 385 K CB -1.188 31.229 32.500 -0.138 0.000 1.403 385 K HN 0.266 nan 8.250 nan 0.000 0.456 386 P HA 0.061 nan 4.420 nan 0.000 0.276 386 P C 0.453 177.691 177.300 -0.103 0.000 1.244 386 P CA -0.175 62.846 63.100 -0.132 0.000 0.801 386 P CB 1.681 33.292 31.700 -0.148 0.000 1.006 387 S N 0.325 115.987 115.700 -0.064 0.000 2.404 387 S HA 0.049 4.518 4.470 -0.001 0.000 0.223 387 S C 0.806 175.355 174.600 -0.084 0.000 1.040 387 S CA 0.684 58.856 58.200 -0.047 0.000 0.957 387 S CB -0.712 62.506 63.200 0.030 0.000 0.826 387 S HN 0.514 nan 8.310 nan 0.000 0.491 388 T N 1.659 116.142 114.554 -0.118 0.000 2.940 388 T HA 0.750 5.099 4.350 -0.001 0.000 0.288 388 T C -1.348 173.232 174.700 -0.201 0.000 1.033 388 T CA -0.433 61.546 62.100 -0.202 0.000 1.033 388 T CB 1.668 70.360 68.868 -0.293 0.000 1.079 388 T HN 0.215 nan 8.240 nan 0.000 0.496 389 I N 1.730 122.172 120.570 -0.213 0.000 2.571 389 I HA 0.494 4.663 4.170 -0.001 0.000 0.289 389 I C -1.541 174.565 176.117 -0.018 0.000 1.115 389 I CA -0.604 60.619 61.300 -0.128 0.000 1.045 389 I CB 1.419 39.262 38.000 -0.261 0.000 1.238 389 I HN 0.546 nan 8.210 nan 0.000 0.424 390 I N 6.723 127.343 120.570 0.083 0.000 2.439 390 I HA 0.428 4.597 4.170 -0.001 0.000 0.283 390 I C 0.351 176.683 176.117 0.359 0.000 1.023 390 I CA -0.598 60.806 61.300 0.174 0.000 1.100 390 I CB 1.739 39.639 38.000 -0.167 0.000 1.238 390 I HN 0.678 nan 8.210 nan 0.000 0.445 391 G N 4.421 113.394 108.800 0.288 0.000 2.333 391 G HA2 0.430 4.389 3.960 -0.001 0.000 0.290 391 G HA3 0.430 4.389 3.960 -0.001 0.000 0.290 391 G C -0.268 174.600 174.900 -0.053 0.000 1.150 391 G CA -0.191 44.780 45.100 -0.215 0.000 0.895 391 G HN 0.440 nan 8.290 nan 0.000 0.444 392 V N 2.188 122.102 119.914 0.000 0.000 3.829 392 V HA 0.434 4.553 4.120 -0.001 0.000 0.578 392 V C 0.889 177.000 176.094 0.029 0.000 1.802 392 V CA 0.463 62.791 62.300 0.047 0.000 2.505 392 V CB 0.213 32.127 31.823 0.152 0.000 1.157 392 V HN 0.923 nan 8.190 nan 0.000 0.649 393 A N 0.182 122.981 122.820 -0.034 0.000 2.197 393 A HA 0.561 4.880 4.320 -0.001 0.000 0.210 393 A C 1.936 179.499 177.584 -0.036 0.000 1.180 393 A CA 0.837 52.859 52.037 -0.026 0.000 0.846 393 A CB -0.083 18.885 19.000 -0.054 0.000 0.884 393 A HN 1.834 nan 8.150 nan 0.000 0.487 394 G N -1.209 107.559 108.800 -0.052 0.000 2.258 394 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.274 394 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.274 394 G C 0.740 175.612 174.900 -0.047 0.000 1.021 394 G CA 0.631 45.704 45.100 -0.045 0.000 0.798 394 G HN 1.550 nan 8.290 nan 0.000 0.507 395 A N -0.831 121.952 122.820 -0.062 0.000 2.503 395 A HA 0.732 5.052 4.320 -0.001 0.000 0.263 395 A C 1.770 179.322 177.584 -0.052 0.000 1.258 395 A CA 1.315 53.322 52.037 -0.051 0.000 0.936 395 A CB 0.005 18.977 19.000 -0.047 0.000 1.070 395 A HN 2.548 nan 8.150 nan 0.000 0.522 396 G N 0.031 108.794 108.800 -0.061 0.000 2.582 396 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.222 396 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.222 396 G C -0.419 174.440 174.900 -0.069 0.000 1.311 396 G CA -0.772 44.301 45.100 -0.046 0.000 0.915 396 G HN 0.379 nan 8.290 nan 0.000 0.528 397 R N 0.916 121.396 120.500 -0.032 0.000 4.045 397 R HA 0.112 4.451 4.340 -0.001 0.000 0.174 397 R C 1.082 177.367 176.300 -0.025 0.000 1.805 397 R CA -0.182 55.904 56.100 -0.023 0.000 1.368 397 R CB -0.434 29.878 30.300 0.020 0.000 1.362 397 R HN 0.318 nan 8.270 nan 0.000 0.777 398 L N 0.051 121.213 121.223 -0.101 0.000 2.492 398 L HA 0.076 4.415 4.340 -0.001 0.000 0.223 398 L C 1.084 177.996 176.870 0.070 0.000 1.132 398 L CA 0.794 55.592 54.840 -0.069 0.000 0.850 398 L CB -0.605 41.351 42.059 -0.172 0.000 0.966 398 L HN 0.354 nan 8.230 nan 0.000 0.454 399 F N 1.981 121.874 119.950 -0.096 0.000 2.626 399 F HA 0.072 4.598 4.527 -0.001 0.000 0.353 399 F C 1.204 177.004 175.800 -0.000 0.000 1.230 399 F CA -0.894 57.077 58.000 -0.049 0.000 1.298 399 F CB -0.070 38.924 39.000 -0.010 0.000 1.670 399 F HN 0.061 nan 8.300 nan 0.000 0.633 400 T N -0.848 113.815 114.554 0.182 0.000 2.795 400 T HA 0.007 4.356 4.350 -0.001 0.000 0.314 400 T C -1.247 173.498 174.700 0.076 0.000 1.069 400 T CA -1.419 60.744 62.100 0.105 0.000 1.071 400 T CB 0.968 69.886 68.868 0.084 0.000 0.988 400 T HN 0.163 nan 8.240 nan 0.000 0.543 401 P HA -0.127 nan 4.420 nan 0.000 0.216 401 P C 0.844 178.151 177.300 0.012 0.000 1.153 401 P CA 1.418 64.530 63.100 0.020 0.000 0.858 401 P CB -0.090 31.619 31.700 0.014 0.000 0.789 402 D N -0.460 119.952 120.400 0.019 0.000 2.149 402 D HA -0.113 4.526 4.640 -0.001 0.000 0.198 402 D C 2.067 178.367 176.300 -0.000 0.000 0.990 402 D CA 0.788 54.792 54.000 0.008 0.000 0.839 402 D CB -0.982 39.826 40.800 0.014 0.000 0.948 402 D HN 0.031 nan 8.370 nan 0.000 0.460 403 V N 1.282 121.209 119.914 0.022 0.000 2.270 403 V HA -0.198 3.921 4.120 -0.001 0.000 0.245 403 V C 2.431 178.498 176.094 -0.045 0.000 1.043 403 V CA 1.069 63.374 62.300 0.009 0.000 1.014 403 V CB -0.394 31.484 31.823 0.091 0.000 0.645 403 V HN 0.217 nan 8.190 nan 0.000 0.447 404 I N -0.166 120.382 120.570 -0.036 0.000 2.151 404 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 404 I C 2.668 178.753 176.117 -0.053 0.000 1.080 404 I CA 1.910 63.175 61.300 -0.058 0.000 1.339 404 I CB -1.080 36.898 38.000 -0.035 0.000 1.039 404 I HN 0.284 nan 8.210 nan 0.000 0.409 405 R N 0.825 121.303 120.500 -0.036 0.000 2.091 405 R HA -0.042 4.297 4.340 -0.001 0.000 0.238 405 R C 1.427 177.700 176.300 -0.044 0.000 1.136 405 R CA 1.173 57.254 56.100 -0.033 0.000 0.959 405 R CB -0.191 30.096 30.300 -0.022 0.000 0.856 405 R HN 0.425 nan 8.270 nan 0.000 0.437 409 S N 0.736 116.408 115.700 -0.047 0.000 2.357 409 S HA -0.048 4.421 4.470 -0.001 0.000 0.221 409 S C 1.880 176.452 174.600 -0.048 0.000 1.031 409 S CA 1.571 59.746 58.200 -0.042 0.000 0.982 409 S CB -0.625 62.550 63.200 -0.042 0.000 0.853 409 S HN 0.496 nan 8.310 nan 0.000 0.458 410 I N 2.244 122.778 120.570 -0.060 0.000 2.286 410 I HA -0.065 4.104 4.170 -0.001 0.000 0.248 410 I C 0.639 176.720 176.117 -0.060 0.000 1.115 410 I CA 0.787 62.048 61.300 -0.066 0.000 1.392 410 I CB -0.323 37.625 38.000 -0.086 0.000 1.065 410 I HN 0.392 nan 8.210 nan 0.000 0.418 411 N N 0.260 118.925 118.700 -0.058 0.000 2.335 411 N HA 0.114 4.854 4.740 -0.001 0.000 0.304 411 N C 0.506 175.992 175.510 -0.040 0.000 1.135 411 N CA -0.345 52.675 53.050 -0.050 0.000 0.817 411 N CB 2.290 40.744 38.487 -0.055 0.000 1.294 411 N HN -0.064 nan 8.380 nan 0.000 0.497 412 E N 0.967 121.147 120.200 -0.033 0.000 2.076 412 E HA -0.002 4.348 4.350 -0.001 0.000 0.190 412 E C -0.151 176.436 176.600 -0.023 0.000 0.979 412 E CA 1.397 57.782 56.400 -0.025 0.000 0.807 412 E CB 0.389 30.076 29.700 -0.020 0.000 0.761 412 E HN 0.313 nan 8.360 nan 0.000 0.454 413 R N 1.398 121.884 120.500 -0.023 0.000 2.748 413 R HA 0.332 4.672 4.340 -0.001 0.000 0.283 413 R C -2.461 173.827 176.300 -0.021 0.000 1.507 413 R CA -2.205 53.884 56.100 -0.018 0.000 1.666 413 R CB 0.504 30.800 30.300 -0.007 0.000 1.237 413 R HN 0.251 nan 8.270 nan 0.000 0.633 414 P HA 0.050 nan 4.420 nan 0.000 0.270 414 P C -0.115 177.167 177.300 -0.029 0.000 1.223 414 P CA -0.128 62.945 63.100 -0.045 0.000 0.785 414 P CB 0.987 32.650 31.700 -0.062 0.000 0.923 415 V N 2.556 122.437 119.914 -0.055 0.000 2.384 415 V HA 0.403 4.522 4.120 -0.001 0.000 0.287 415 V C 0.398 176.473 176.094 -0.032 0.000 1.020 415 V CA -0.415 61.857 62.300 -0.046 0.000 0.850 415 V CB 0.944 32.652 31.823 -0.192 0.000 0.987 415 V HN 0.336 nan 8.190 nan 0.000 0.436 416 I N 5.443 126.107 120.570 0.157 0.000 2.420 416 I HA 0.452 4.621 4.170 -0.001 0.000 0.282 416 I C -1.235 175.136 176.117 0.423 0.000 1.019 416 I CA -0.134 61.298 61.300 0.221 0.000 1.130 416 I CB 1.327 39.484 38.000 0.262 0.000 1.262 416 I HN 0.382 nan 8.210 nan 0.000 0.454 417 F N 5.011 124.957 119.950 -0.007 0.000 2.382 417 F HA 0.574 5.100 4.527 -0.001 0.000 0.361 417 F C 0.469 176.296 175.800 0.045 0.000 1.109 417 F CA -1.377 56.552 58.000 -0.119 0.000 1.031 417 F CB 1.738 40.702 39.000 -0.059 0.000 1.234 417 F HN 0.394 nan 8.300 nan 0.000 0.445 418 A N 5.323 128.148 122.820 0.007 0.000 2.273 418 A HA 0.674 4.993 4.320 -0.001 0.000 0.320 418 A C 0.027 177.584 177.584 -0.045 0.000 1.358 418 A CA -0.320 51.720 52.037 0.004 0.000 0.910 418 A CB 0.133 19.197 19.000 0.107 0.000 1.159 418 A HN 0.821 nan 8.150 nan 0.000 0.526 419 L N 1.894 123.108 121.223 -0.016 0.000 2.766 419 L HA 0.145 4.484 4.340 -0.001 0.000 0.242 419 L C 0.748 177.614 176.870 -0.007 0.000 1.136 419 L CA 0.087 54.925 54.840 -0.003 0.000 0.933 419 L CB 0.193 42.283 42.059 0.052 0.000 1.241 419 L HN 0.499 nan 8.230 nan 0.000 0.522 420 S N 1.213 116.894 115.700 -0.031 0.000 2.560 420 S HA 0.230 4.700 4.470 -0.001 0.000 0.284 420 S C -0.027 174.548 174.600 -0.040 0.000 1.327 420 S CA -0.289 57.889 58.200 -0.038 0.000 1.055 420 S CB 0.351 63.512 63.200 -0.066 0.000 0.868 420 S HN 0.241 nan 8.310 nan 0.000 0.506 421 N N 2.072 120.741 118.700 -0.052 0.000 2.292 421 N HA 0.633 5.372 4.740 -0.001 0.000 0.303 421 N C -2.882 172.581 175.510 -0.078 0.000 1.140 421 N CA -1.810 51.192 53.050 -0.081 0.000 0.788 421 N CB 1.026 39.442 38.487 -0.118 0.000 1.361 421 N HN 0.238 nan 8.380 nan 0.000 0.489 422 P HA 0.336 nan 4.420 nan 0.000 0.297 422 P C 0.511 177.757 177.300 -0.089 0.000 1.307 422 P CA -0.269 62.764 63.100 -0.113 0.000 0.773 422 P CB 0.253 31.881 31.700 -0.121 0.000 1.265 423 T N 0.059 114.541 114.554 -0.119 0.000 2.635 423 T HA -0.323 4.027 4.350 -0.001 0.000 0.265 423 T C 1.763 176.454 174.700 -0.014 0.000 1.058 423 T CA 2.760 64.797 62.100 -0.105 0.000 1.162 423 T CB -1.381 67.380 68.868 -0.177 0.000 0.859 423 T HN 0.541 nan 8.240 nan 0.000 0.449 424 A N 0.434 123.240 122.820 -0.023 0.000 2.076 424 A HA -0.129 4.190 4.320 -0.001 0.000 0.220 424 A C 2.149 179.731 177.584 -0.003 0.000 1.160 424 A CA 1.565 53.601 52.037 -0.002 0.000 0.653 424 A CB -0.443 18.548 19.000 -0.015 0.000 0.801 424 A HN 0.487 nan 8.150 nan 0.000 0.455 425 Q N -0.987 118.802 119.800 -0.018 0.000 2.282 425 Q HA 0.488 4.827 4.340 -0.001 0.000 0.206 425 Q C 0.737 176.716 176.000 -0.035 0.000 0.878 425 Q CA 0.488 56.273 55.803 -0.029 0.000 0.944 425 Q CB 0.170 28.883 28.738 -0.041 0.000 1.100 425 Q HN 0.600 nan 8.270 nan 0.000 0.509 426 A N 0.542 123.363 122.820 0.001 0.000 2.547 426 A HA -0.049 4.270 4.320 -0.001 0.000 0.233 426 A C 0.754 178.318 177.584 -0.033 0.000 1.067 426 A CA 0.115 52.166 52.037 0.023 0.000 0.763 426 A CB 0.349 19.449 19.000 0.167 0.000 1.007 426 A HN 0.215 nan 8.150 nan 0.000 0.506 427 E N -0.819 119.295 120.200 -0.144 0.000 2.285 427 E HA 0.100 4.449 4.350 -0.001 0.000 0.194 427 E C 0.480 177.049 176.600 -0.053 0.000 0.997 427 E CA 1.418 57.630 56.400 -0.314 0.000 0.845 427 E CB -0.113 28.941 29.700 -1.077 0.000 0.782 427 E HN 0.947 nan 8.360 nan 0.000 0.491 428 C N -2.538 116.824 119.300 0.104 0.000 3.253 428 C HA 0.582 5.041 4.460 -0.001 0.000 0.342 428 C C -0.157 174.894 174.990 0.102 0.000 1.306 428 C CA -0.608 58.493 59.018 0.139 0.000 1.207 428 C CB 0.852 28.728 27.740 0.227 0.000 1.479 428 C HN 0.230 nan 8.230 nan 0.000 0.469 429 T N 0.197 114.660 114.554 -0.151 0.000 2.927 429 T HA 0.661 5.011 4.350 -0.001 0.000 0.281 429 T C 1.246 175.384 174.700 -0.937 0.000 0.998 429 T CA 0.350 62.051 62.100 -0.665 0.000 1.019 429 T CB 1.510 70.033 68.868 -0.575 0.000 1.061 429 T HN 2.258 nan 8.240 nan 0.000 0.518 430 A N 0.626 122.647 122.820 -1.332 0.000 1.883 430 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 430 A C 2.261 179.496 177.584 -0.582 0.000 1.186 430 A CA 2.031 53.384 52.037 -1.139 0.000 0.624 430 A CB -1.312 17.384 19.000 -0.507 0.000 0.822 430 A HN 1.062 nan 8.150 nan 0.000 0.444 431 E N 0.014 119.992 120.200 -0.370 0.000 2.070 431 E HA -0.270 4.079 4.350 -0.001 0.000 0.197 431 E C 1.907 178.412 176.600 -0.159 0.000 1.004 431 E CA 1.689 58.001 56.400 -0.146 0.000 0.805 431 E CB -0.189 29.448 29.700 -0.105 0.000 0.744 431 E HN 0.774 nan 8.360 nan 0.000 0.451 432 E N 0.271 120.329 120.200 -0.238 0.000 2.051 432 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 432 E C 2.158 178.639 176.600 -0.199 0.000 0.991 432 E CA 0.908 57.208 56.400 -0.168 0.000 0.799 432 E CB -0.226 29.392 29.700 -0.137 0.000 0.748 432 E HN 0.370 nan 8.360 nan 0.000 0.449 433 A N 1.097 123.687 122.820 -0.383 0.000 1.851 433 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 433 A C 2.021 179.403 177.584 -0.337 0.000 1.195 433 A CA 1.460 53.243 52.037 -0.424 0.000 0.622 433 A CB -1.063 17.438 19.000 -0.832 0.000 0.831 433 A HN 0.288 nan 8.150 nan 0.000 0.444 434 Y N 0.673 120.829 120.300 -0.240 0.000 2.133 434 Y HA -0.229 4.320 4.550 -0.002 0.000 0.287 434 Y C 3.305 179.165 175.900 -0.067 0.000 1.134 434 Y CA 1.924 59.937 58.100 -0.146 0.000 1.133 434 Y CB -0.643 37.778 38.460 -0.066 0.000 0.987 434 Y HN 0.545 nan 8.280 nan 0.000 0.502 435 T N -1.240 113.379 114.554 0.109 0.000 2.674 435 T HA -0.196 4.153 4.350 -0.001 0.000 0.265 435 T C 1.729 176.445 174.700 0.027 0.000 1.039 435 T CA 1.225 63.367 62.100 0.069 0.000 1.150 435 T CB -0.770 68.120 68.868 0.036 0.000 0.864 435 T HN 0.080 nan 8.240 nan 0.000 0.427 436 L N 2.699 123.916 121.223 -0.011 0.000 2.549 436 L HA 0.111 4.450 4.340 -0.001 0.000 0.230 436 L C 2.424 179.282 176.870 -0.020 0.000 1.162 436 L CA 1.916 56.745 54.840 -0.018 0.000 0.834 436 L CB -1.289 40.750 42.059 -0.033 0.000 0.947 436 L HN 0.808 nan 8.230 nan 0.000 0.452 437 T N -4.737 109.805 114.554 -0.019 0.000 3.132 437 T HA 0.144 4.493 4.350 -0.001 0.000 0.274 437 T C 0.453 175.153 174.700 -0.000 0.000 1.011 437 T CA -0.070 62.017 62.100 -0.022 0.000 0.899 437 T CB -0.033 68.806 68.868 -0.047 0.000 1.089 437 T HN 0.418 nan 8.240 nan 0.000 0.543 438 E N 0.622 120.838 120.200 0.027 0.000 2.513 438 E HA -0.220 4.129 4.350 -0.001 0.000 0.257 438 E C 1.006 177.646 176.600 0.068 0.000 1.098 438 E CA 0.343 56.775 56.400 0.054 0.000 0.752 438 E CB -2.431 27.291 29.700 0.036 0.000 1.324 438 E HN 1.140 nan 8.360 nan 0.000 0.403 439 G N 0.319 109.155 108.800 0.059 0.000 2.187 439 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.261 439 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.261 439 G C 0.791 175.550 174.900 -0.235 0.000 1.000 439 G CA 0.848 45.870 45.100 -0.130 0.000 0.718 439 G HN 0.439 nan 8.290 nan 0.000 0.519 440 R N -0.630 119.820 120.500 -0.085 0.000 2.280 440 R HA 0.200 4.539 4.340 -0.001 0.000 0.195 440 R C 2.116 178.382 176.300 -0.056 0.000 0.935 440 R CA 0.680 56.741 56.100 -0.065 0.000 1.033 440 R CB -0.146 30.137 30.300 -0.028 0.000 0.964 440 R HN 0.767 nan 8.270 nan 0.000 0.489 441 C N -0.124 119.139 119.300 -0.061 0.000 2.580 441 C HA 0.452 4.911 4.460 -0.001 0.000 0.371 441 C C 0.419 175.409 174.990 0.001 0.000 1.308 441 C CA -1.135 57.856 59.018 -0.046 0.000 2.428 441 C CB 0.057 27.740 27.740 -0.095 0.000 2.529 441 C HN 0.172 nan 8.230 nan 0.000 0.657 442 L N 2.453 123.716 121.223 0.065 0.000 2.318 442 L HA 0.494 4.833 4.340 -0.001 0.000 0.277 442 L C -0.506 176.520 176.870 0.260 0.000 1.008 442 L CA 0.030 54.963 54.840 0.156 0.000 0.846 442 L CB 0.764 42.910 42.059 0.146 0.000 1.220 442 L HN 0.832 nan 8.230 nan 0.000 0.423 443 F N 3.140 123.085 119.950 -0.008 0.000 2.538 443 F HA 0.829 5.355 4.527 -0.002 0.000 0.325 443 F C -0.454 175.281 175.800 -0.108 0.000 1.066 443 F CA -0.453 57.509 58.000 -0.063 0.000 0.946 443 F CB 1.930 40.702 39.000 -0.379 0.000 1.199 443 F HN 0.427 nan 8.300 nan 0.000 0.473 444 A N 2.831 124.946 122.820 -1.174 0.000 2.517 444 A HA 0.634 4.953 4.320 -0.001 0.000 0.297 444 A C -1.315 175.581 177.584 -1.146 0.000 1.050 444 A CA -0.235 51.222 52.037 -0.966 0.000 0.694 444 A CB 1.156 19.416 19.000 -1.233 0.000 1.277 444 A HN 1.003 nan 8.150 nan 0.000 0.400 445 S N 0.633 116.060 115.700 -0.454 0.000 2.648 445 S HA 0.729 5.199 4.470 -0.001 0.000 0.305 445 S C 0.934 175.493 174.600 -0.068 0.000 1.094 445 S CA -0.017 58.102 58.200 -0.136 0.000 0.983 445 S CB 1.585 65.049 63.200 0.439 0.000 1.101 445 S HN 1.635 nan 8.310 nan 0.000 0.514 446 G N 0.547 109.336 108.800 -0.019 0.000 2.411 446 G HA2 0.213 4.172 3.960 -0.001 0.000 0.213 446 G HA3 0.213 4.172 3.960 -0.001 0.000 0.213 446 G C 0.377 175.253 174.900 -0.041 0.000 1.166 446 G CA 0.110 45.192 45.100 -0.030 0.000 0.802 446 G HN 0.668 nan 8.290 nan 0.000 0.533 447 S N 0.973 116.636 115.700 -0.062 0.000 2.690 447 S HA 0.545 5.014 4.470 -0.001 0.000 0.291 447 S C -2.590 171.897 174.600 -0.190 0.000 1.138 447 S CA -1.027 57.083 58.200 -0.151 0.000 1.013 447 S CB 2.201 65.265 63.200 -0.226 0.000 1.053 447 S HN 0.043 nan 8.310 nan 0.000 0.539 448 P HA 0.235 nan 4.420 nan 0.000 0.268 448 P C -1.224 175.895 177.300 -0.302 0.000 1.204 448 P CA 0.305 63.322 63.100 -0.138 0.000 0.768 448 P CB 0.012 31.669 31.700 -0.071 0.000 0.842 449 F N 0.830 120.848 119.950 0.113 0.000 2.581 449 F HA 0.454 4.981 4.527 -0.001 0.000 0.311 449 F C 0.999 176.871 175.800 0.119 0.000 1.113 449 F CA -0.705 57.366 58.000 0.118 0.000 0.935 449 F CB 2.279 41.374 39.000 0.159 0.000 1.232 449 F HN 0.310 nan 8.300 nan 0.000 0.445 450 G N 2.129 111.120 108.800 0.318 0.000 2.580 450 G HA2 0.549 4.508 3.960 -0.001 0.000 0.278 450 G HA3 0.549 4.508 3.960 -0.001 0.000 0.278 450 G C -2.789 172.220 174.900 0.182 0.000 1.212 450 G CA -1.467 43.754 45.100 0.202 0.000 0.939 450 G HN 0.289 nan 8.290 nan 0.000 0.513 451 P HA 0.248 nan 4.420 nan 0.000 0.267 451 P C -0.557 176.771 177.300 0.047 0.000 1.200 451 P CA -0.220 62.926 63.100 0.076 0.000 0.772 451 P CB 1.011 32.731 31.700 0.034 0.000 0.855 452 V N 2.703 122.624 119.914 0.013 0.000 2.495 452 V HA 0.417 4.536 4.120 -0.001 0.000 0.298 452 V C 0.108 176.161 176.094 -0.068 0.000 1.031 452 V CA -0.610 61.693 62.300 0.005 0.000 0.871 452 V CB 1.505 33.374 31.823 0.077 0.000 0.988 452 V HN 0.424 nan 8.190 nan 0.000 0.432 453 K N 4.951 125.317 120.400 -0.057 0.000 2.339 453 K HA 0.651 4.970 4.320 -0.001 0.000 0.264 453 K C -0.695 175.876 176.600 -0.048 0.000 0.986 453 K CA -0.651 55.575 56.287 -0.102 0.000 0.866 453 K CB 1.045 33.492 32.500 -0.088 0.000 1.103 453 K HN 0.665 nan 8.250 nan 0.000 0.441 454 L N 2.631 123.829 121.223 -0.043 0.000 2.472 454 L HA 0.139 4.478 4.340 -0.001 0.000 0.260 454 L C 1.798 178.664 176.870 -0.008 0.000 1.209 454 L CA -0.463 54.386 54.840 0.015 0.000 0.817 454 L CB 0.381 42.483 42.059 0.071 0.000 1.106 454 L HN 0.768 nan 8.230 nan 0.000 0.479 455 T N -2.559 112.000 114.554 0.007 0.000 2.897 455 T HA -0.175 4.174 4.350 -0.001 0.000 0.271 455 T C 0.962 175.657 174.700 -0.008 0.000 1.084 455 T CA 1.196 63.295 62.100 -0.001 0.000 1.123 455 T CB -0.558 68.314 68.868 0.006 0.000 0.865 455 T HN 0.836 nan 8.240 nan 0.000 0.496 456 D N 0.723 121.120 120.400 -0.005 0.000 2.319 456 D HA 0.278 4.917 4.640 -0.001 0.000 0.230 456 D C 1.619 177.896 176.300 -0.039 0.000 1.094 456 D CA 0.401 54.394 54.000 -0.012 0.000 0.856 456 D CB -0.610 40.194 40.800 0.007 0.000 0.915 456 D HN 0.465 nan 8.370 nan 0.000 0.517 457 G N 0.433 109.199 108.800 -0.058 0.000 2.320 457 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.242 457 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.242 457 G C 0.511 175.312 174.900 -0.164 0.000 1.033 457 G CA -0.041 45.005 45.100 -0.090 0.000 0.620 457 G HN 0.487 nan 8.290 nan 0.000 0.517 458 R N 0.452 120.828 120.500 -0.207 0.000 2.504 458 R HA 0.379 4.718 4.340 -0.001 0.000 0.291 458 R C 0.068 175.969 176.300 -0.666 0.000 0.974 458 R CA 0.498 56.335 56.100 -0.438 0.000 1.077 458 R CB 0.689 30.733 30.300 -0.427 0.000 0.926 458 R HN 0.191 nan 8.270 nan 0.000 0.407 459 V N 5.692 125.168 119.914 -0.731 0.000 2.384 459 V HA 0.359 4.478 4.120 -0.001 0.000 0.287 459 V C -0.624 174.999 176.094 -0.785 0.000 1.020 459 V CA -0.588 61.353 62.300 -0.598 0.000 0.850 459 V CB 0.833 32.477 31.823 -0.297 0.000 0.987 459 V HN 0.466 nan 8.190 nan 0.000 0.436 460 F N 1.924 121.694 119.950 -0.301 0.000 2.458 460 F HA 0.576 5.102 4.527 -0.002 0.000 0.336 460 F C 0.716 176.334 175.800 -0.304 0.000 1.114 460 F CA -0.760 56.964 58.000 -0.460 0.000 0.987 460 F CB 2.040 40.359 39.000 -1.135 0.000 1.130 460 F HN 0.351 nan 8.300 nan 0.000 0.458 461 T N 4.581 119.171 114.554 0.061 0.000 2.947 461 T HA 0.333 4.682 4.350 -0.001 0.000 0.337 461 T C -2.659 172.185 174.700 0.239 0.000 1.139 461 T CA -1.612 60.565 62.100 0.129 0.000 0.992 461 T CB 0.698 69.625 68.868 0.098 0.000 1.043 461 T HN 0.179 nan 8.240 nan 0.000 0.498 462 P HA 0.374 nan 4.420 nan 0.000 0.274 462 P C 0.343 177.850 177.300 0.345 0.000 1.246 462 P CA -0.132 63.242 63.100 0.457 0.000 0.795 462 P CB 0.827 32.910 31.700 0.638 0.000 1.006 463 G N 0.151 109.147 108.800 0.328 0.000 2.491 463 G HA2 0.382 4.341 3.960 -0.001 0.000 0.327 463 G HA3 0.382 4.341 3.960 -0.001 0.000 0.327 463 G C -1.199 173.820 174.900 0.198 0.000 1.189 463 G CA -0.536 44.757 45.100 0.321 0.000 0.956 463 G HN 0.500 nan 8.290 nan 0.000 0.491 464 Q N -0.099 119.751 119.800 0.084 0.000 2.394 464 Q HA 0.421 4.760 4.340 -0.001 0.000 0.259 464 Q C 0.187 175.972 176.000 -0.358 0.000 1.021 464 Q CA -0.635 55.135 55.803 -0.056 0.000 0.805 464 Q CB 1.181 29.934 28.738 0.027 0.000 1.226 464 Q HN 0.622 nan 8.270 nan 0.000 0.476 465 G N 4.026 112.584 108.800 -0.402 0.000 2.716 465 G HA2 0.053 4.013 3.960 -0.001 0.000 0.296 465 G HA3 0.053 4.013 3.960 -0.001 0.000 0.296 465 G C -0.305 174.515 174.900 -0.133 0.000 0.811 465 G CA -0.077 44.768 45.100 -0.425 0.000 1.758 465 G HN 0.489 nan 8.290 nan 0.000 0.512 466 N N 1.391 120.056 118.700 -0.058 0.000 2.260 466 N HA 0.044 4.783 4.740 -0.001 0.000 0.293 466 N C 0.799 176.380 175.510 0.119 0.000 1.058 466 N CA -0.615 52.477 53.050 0.069 0.000 0.824 466 N CB 1.498 40.036 38.487 0.086 0.000 1.551 466 N HN 0.383 nan 8.380 nan 0.000 0.475 467 N N 1.485 120.304 118.700 0.198 0.000 2.635 467 N HA -0.129 4.611 4.740 -0.001 0.000 0.191 467 N C 1.337 176.858 175.510 0.017 0.000 1.155 467 N CA 0.417 53.610 53.050 0.237 0.000 0.927 467 N CB 0.007 38.734 38.487 0.400 0.000 0.976 467 N HN 0.263 nan 8.380 nan 0.000 0.448 468 V N -0.789 119.016 119.914 -0.182 0.000 2.913 468 V HA -0.118 4.001 4.120 -0.001 0.000 0.260 468 V C 1.115 176.824 176.094 -0.641 0.000 1.098 468 V CA 1.145 62.959 62.300 -0.811 0.000 1.121 468 V CB -0.795 30.637 31.823 -0.652 0.000 0.714 468 V HN 0.375 nan 8.190 nan 0.000 0.487 469 Y N -1.071 119.048 120.300 -0.301 0.000 2.516 469 Y HA 0.012 4.561 4.550 -0.001 0.000 0.291 469 Y C 2.055 177.850 175.900 -0.175 0.000 1.131 469 Y CA 0.820 58.799 58.100 -0.202 0.000 1.281 469 Y CB 0.484 38.872 38.460 -0.120 0.000 1.013 469 Y HN 0.268 nan 8.280 nan 0.000 0.554 470 I N -1.525 119.027 120.570 -0.030 0.000 3.341 470 I HA -0.130 4.039 4.170 -0.001 0.000 0.243 470 I C 2.210 178.308 176.117 -0.031 0.000 1.094 470 I CA 0.637 61.949 61.300 0.019 0.000 1.507 470 I CB -1.649 36.456 38.000 0.174 0.000 1.441 470 I HN 0.151 nan 8.210 nan 0.000 0.465 471 F N 2.594 122.599 119.950 0.092 0.000 2.147 471 F HA -0.092 4.434 4.527 -0.002 0.000 0.301 471 F C -0.764 174.955 175.800 -0.135 0.000 1.084 471 F CA 1.230 59.272 58.000 0.070 0.000 1.268 471 F CB -2.983 36.184 39.000 0.278 0.000 1.009 471 F HN 0.109 nan 8.300 nan 0.000 0.486 472 P HA 0.005 nan 4.420 nan 0.000 0.217 472 P C 2.028 179.208 177.300 -0.201 0.000 1.150 472 P CA 2.195 65.147 63.100 -0.248 0.000 0.832 472 P CB -0.436 31.090 31.700 -0.289 0.000 0.787 473 G N -0.649 108.059 108.800 -0.154 0.000 2.430 473 G HA2 -0.127 3.832 3.960 -0.001 0.000 0.216 473 G HA3 -0.127 3.832 3.960 -0.001 0.000 0.216 473 G C 1.589 176.420 174.900 -0.115 0.000 1.146 473 G CA 0.265 45.298 45.100 -0.110 0.000 0.793 473 G HN 0.153 nan 8.290 nan 0.000 0.537 474 V N 1.256 121.083 119.914 -0.145 0.000 2.453 474 V HA -0.013 4.107 4.120 -0.001 0.000 0.247 474 V C 3.242 179.237 176.094 -0.165 0.000 1.048 474 V CA 1.779 63.953 62.300 -0.211 0.000 1.049 474 V CB -0.312 31.279 31.823 -0.387 0.000 0.672 474 V HN 0.432 nan 8.190 nan 0.000 0.457 475 A N -0.078 122.664 122.820 -0.131 0.000 1.902 475 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 475 A C 2.139 179.690 177.584 -0.054 0.000 1.181 475 A CA 2.051 54.045 52.037 -0.071 0.000 0.623 475 A CB -0.566 18.305 19.000 -0.216 0.000 0.818 475 A HN 0.463 nan 8.150 nan 0.000 0.443 476 L N -0.241 120.928 121.223 -0.090 0.000 2.046 476 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 476 L C 2.604 179.472 176.870 -0.004 0.000 1.077 476 L CA 2.238 57.052 54.840 -0.043 0.000 0.747 476 L CB -0.766 41.260 42.059 -0.056 0.000 0.896 476 L HN 0.334 nan 8.230 nan 0.000 0.432 477 A N -1.090 121.724 122.820 -0.009 0.000 1.855 477 A HA -0.134 4.185 4.320 -0.001 0.000 0.215 477 A C 2.290 179.910 177.584 0.060 0.000 1.191 477 A CA 1.945 54.004 52.037 0.037 0.000 0.613 477 A CB -1.210 17.798 19.000 0.014 0.000 0.829 477 A HN 0.279 nan 8.150 nan 0.000 0.442 478 V N 0.441 120.371 119.914 0.027 0.000 2.252 478 V HA -0.323 3.796 4.120 -0.001 0.000 0.249 478 V C 2.462 178.603 176.094 0.080 0.000 1.056 478 V CA 2.253 64.584 62.300 0.052 0.000 1.022 478 V CB -0.681 31.168 31.823 0.043 0.000 0.641 478 V HN 0.580 nan 8.190 nan 0.000 0.445 479 I N -0.628 119.985 120.570 0.073 0.000 2.091 479 I HA -0.333 3.836 4.170 -0.001 0.000 0.239 479 I C 2.360 178.533 176.117 0.094 0.000 1.061 479 I CA 1.937 63.283 61.300 0.076 0.000 1.317 479 I CB -0.457 37.578 38.000 0.057 0.000 1.031 479 I HN 0.259 nan 8.210 nan 0.000 0.401 480 L N -0.219 121.063 121.223 0.099 0.000 2.127 480 L HA -0.268 4.071 4.340 -0.001 0.000 0.211 480 L C 2.472 179.497 176.870 0.258 0.000 1.089 480 L CA 1.161 56.092 54.840 0.152 0.000 0.757 480 L CB -0.527 41.605 42.059 0.122 0.000 0.899 480 L HN 0.435 nan 8.230 nan 0.000 0.434 481 C N -0.707 118.717 119.300 0.207 0.000 2.539 481 C HA 0.079 4.538 4.460 -0.001 0.000 0.268 481 C C 1.156 176.212 174.990 0.109 0.000 1.395 481 C CA -0.035 59.066 59.018 0.138 0.000 1.757 481 C CB -1.597 26.166 27.740 0.037 0.000 1.851 481 C HN 0.660 nan 8.230 nan 0.000 0.545 482 N N -0.082 118.704 118.700 0.143 0.000 2.783 482 N HA -0.140 4.599 4.740 -0.001 0.000 0.247 482 N C -0.428 175.199 175.510 0.195 0.000 1.089 482 N CA 0.148 53.292 53.050 0.157 0.000 0.690 482 N CB -0.829 37.774 38.487 0.193 0.000 0.991 482 N HN 0.410 nan 8.380 nan 0.000 0.552 483 T N -0.143 114.506 114.554 0.158 0.000 2.918 483 T HA 0.174 4.523 4.350 -0.001 0.000 0.302 483 T C 1.512 176.262 174.700 0.083 0.000 1.045 483 T CA 0.044 62.257 62.100 0.188 0.000 1.114 483 T CB 0.898 69.847 68.868 0.135 0.000 0.965 483 T HN 0.224 nan 8.240 nan 0.000 0.540 484 R N 1.172 121.695 120.500 0.039 0.000 2.307 484 R HA 0.232 4.572 4.340 -0.001 0.000 0.200 484 R C -0.047 175.983 176.300 -0.450 0.000 0.893 484 R CA 0.118 56.094 56.100 -0.208 0.000 1.042 484 R CB 0.396 30.520 30.300 -0.293 0.000 1.059 484 R HN 0.617 nan 8.270 nan 0.000 0.530 485 H N -0.576 118.567 119.070 0.122 0.000 3.037 485 H HA 0.448 5.003 4.556 -0.001 0.000 0.355 485 H C -1.263 174.161 175.328 0.160 0.000 1.263 485 H CA -0.693 55.442 56.048 0.145 0.000 1.129 485 H CB 2.073 31.910 29.762 0.124 0.000 1.861 485 H HN -0.117 nan 8.280 nan 0.000 0.546 486 I N 1.871 122.633 120.570 0.320 0.000 2.418 486 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 486 I C 0.056 176.346 176.117 0.289 0.000 1.008 486 I CA -0.697 60.756 61.300 0.256 0.000 1.104 486 I CB 1.619 39.761 38.000 0.237 0.000 1.264 486 I HN 0.556 nan 8.210 nan 0.000 0.438 487 S N 2.643 118.492 115.700 0.248 0.000 2.693 487 S HA 0.289 4.758 4.470 -0.001 0.000 0.276 487 S C 0.527 175.312 174.600 0.308 0.000 1.192 487 S CA -0.481 57.867 58.200 0.246 0.000 0.994 487 S CB 1.763 65.089 63.200 0.210 0.000 1.012 487 S HN 0.567 nan 8.310 nan 0.000 0.550 488 D N 1.091 121.655 120.400 0.272 0.000 2.178 488 D HA -0.054 4.585 4.640 -0.001 0.000 0.202 488 D C 2.136 178.608 176.300 0.287 0.000 0.974 488 D CA 1.697 55.874 54.000 0.296 0.000 0.841 488 D CB -0.459 40.452 40.800 0.185 0.000 0.953 488 D HN 0.687 nan 8.370 nan 0.000 0.478 489 S N -0.522 115.308 115.700 0.217 0.000 2.507 489 S HA -0.068 4.401 4.470 -0.001 0.000 0.235 489 S C 2.032 176.626 174.600 -0.011 0.000 0.988 489 S CA 0.341 58.635 58.200 0.155 0.000 0.944 489 S CB -0.259 63.092 63.200 0.251 0.000 0.762 489 S HN 0.048 nan 8.310 nan 0.000 0.526 490 V N 0.662 120.593 119.914 0.029 0.000 2.453 490 V HA -0.038 4.081 4.120 -0.001 0.000 0.247 490 V C 2.025 177.908 176.094 -0.352 0.000 1.048 490 V CA 1.630 63.793 62.300 -0.227 0.000 1.049 490 V CB -0.857 30.837 31.823 -0.215 0.000 0.672 490 V HN 0.512 nan 8.190 nan 0.000 0.457 491 F N -1.187 118.705 119.950 -0.097 0.000 2.234 491 F HA -0.030 4.496 4.527 -0.002 0.000 0.296 491 F C 2.189 177.945 175.800 -0.073 0.000 1.089 491 F CA 0.971 58.926 58.000 -0.075 0.000 1.343 491 F CB -0.453 38.534 39.000 -0.022 0.000 1.040 491 F HN -0.000 nan 8.300 nan 0.000 0.498 492 L N 0.283 121.573 121.223 0.113 0.000 2.081 492 L HA -0.264 4.075 4.340 -0.001 0.000 0.212 492 L C 2.324 179.155 176.870 -0.064 0.000 1.080 492 L CA 1.966 56.830 54.840 0.040 0.000 0.754 492 L CB -0.366 41.717 42.059 0.039 0.000 0.893 492 L HN 0.179 nan 8.230 nan 0.000 0.433 493 E N -0.401 119.664 120.200 -0.224 0.000 2.216 493 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 493 E C 1.984 178.469 176.600 -0.192 0.000 0.988 493 E CA 1.137 57.347 56.400 -0.315 0.000 0.834 493 E CB 0.045 29.285 29.700 -0.766 0.000 0.772 493 E HN 0.478 nan 8.360 nan 0.000 0.479 494 A N 0.513 123.234 122.820 -0.165 0.000 1.929 494 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 494 A C 2.365 179.934 177.584 -0.024 0.000 1.176 494 A CA 1.530 53.505 52.037 -0.104 0.000 0.628 494 A CB -0.753 18.168 19.000 -0.132 0.000 0.816 494 A HN 0.329 nan 8.150 nan 0.000 0.444 495 A N -0.067 122.764 122.820 0.017 0.000 1.933 495 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 495 A C 2.086 179.679 177.584 0.015 0.000 1.175 495 A CA 1.718 53.785 52.037 0.049 0.000 0.628 495 A CB -0.359 18.689 19.000 0.081 0.000 0.814 495 A HN 0.524 nan 8.150 nan 0.000 0.444 496 K N -0.498 119.896 120.400 -0.009 0.000 2.155 496 K HA 0.067 4.386 4.320 -0.001 0.000 0.203 496 K C 2.164 178.753 176.600 -0.018 0.000 1.052 496 K CA 0.873 57.151 56.287 -0.014 0.000 0.948 496 K CB -0.183 32.304 32.500 -0.021 0.000 0.728 496 K HN 0.435 nan 8.250 nan 0.000 0.448 497 A N 1.154 123.958 122.820 -0.027 0.000 1.970 497 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 497 A C 2.010 179.585 177.584 -0.016 0.000 1.170 497 A CA 0.739 52.762 52.037 -0.023 0.000 0.645 497 A CB -0.243 18.737 19.000 -0.033 0.000 0.816 497 A HN 0.213 nan 8.150 nan 0.000 0.447 498 L N -0.842 120.373 121.223 -0.013 0.000 1.993 498 L HA -0.041 4.298 4.340 -0.001 0.000 0.206 498 L C 2.512 179.359 176.870 -0.038 0.000 1.074 498 L CA 2.816 57.645 54.840 -0.017 0.000 0.746 498 L CB -1.109 40.951 42.059 0.001 0.000 0.896 498 L HN 0.310 nan 8.230 nan 0.000 0.435 499 T N -1.120 113.408 114.554 -0.044 0.000 2.803 499 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 499 T C 1.880 176.550 174.700 -0.050 0.000 1.052 499 T CA 1.671 63.727 62.100 -0.073 0.000 1.136 499 T CB -0.599 68.226 68.868 -0.072 0.000 0.864 499 T HN 0.702 nan 8.240 nan 0.000 0.467 500 S N -0.080 115.602 115.700 -0.029 0.000 2.595 500 S HA 0.036 4.505 4.470 -0.001 0.000 0.235 500 S C 1.657 176.248 174.600 -0.015 0.000 0.974 500 S CA 0.437 58.627 58.200 -0.018 0.000 0.942 500 S CB -0.333 62.861 63.200 -0.009 0.000 0.766 500 S HN 0.682 nan 8.310 nan 0.000 0.536 501 Q N -0.254 119.533 119.800 -0.021 0.000 2.281 501 Q HA 0.389 4.728 4.340 -0.001 0.000 0.215 501 Q C 0.058 176.050 176.000 -0.014 0.000 0.867 501 Q CA -0.231 55.565 55.803 -0.012 0.000 0.940 501 Q CB 0.431 29.165 28.738 -0.007 0.000 1.111 501 Q HN 0.535 nan 8.270 nan 0.000 0.513 502 L N 2.695 123.901 121.223 -0.029 0.000 2.367 502 L HA 0.157 4.496 4.340 -0.001 0.000 0.275 502 L C 0.125 176.987 176.870 -0.012 0.000 1.129 502 L CA 0.129 54.953 54.840 -0.027 0.000 0.839 502 L CB 0.905 42.928 42.059 -0.060 0.000 1.133 502 L HN 0.108 nan 8.230 nan 0.000 0.453 503 T N -0.860 113.695 114.554 0.001 0.000 2.902 503 T HA 0.218 4.568 4.350 -0.001 0.000 0.283 503 T C 0.724 175.430 174.700 0.010 0.000 1.009 503 T CA -0.703 61.401 62.100 0.006 0.000 1.051 503 T CB 1.375 70.250 68.868 0.011 0.000 0.999 503 T HN 0.627 nan 8.240 nan 0.000 0.474 504 D N 1.615 122.021 120.400 0.010 0.000 2.190 504 D HA -0.169 4.470 4.640 -0.001 0.000 0.200 504 D C 1.462 177.776 176.300 0.023 0.000 0.992 504 D CA 1.268 55.277 54.000 0.015 0.000 0.854 504 D CB -0.296 40.512 40.800 0.014 0.000 0.936 504 D HN 0.743 nan 8.370 nan 0.000 0.462 505 E N 0.812 121.025 120.200 0.021 0.000 2.031 505 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 505 E C 2.012 178.633 176.600 0.034 0.000 0.994 505 E CA 1.389 57.804 56.400 0.025 0.000 0.800 505 E CB -0.271 29.442 29.700 0.020 0.000 0.752 505 E HN 0.508 nan 8.360 nan 0.000 0.447 506 E N 0.552 120.774 120.200 0.035 0.000 2.150 506 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 506 E C 2.154 178.787 176.600 0.056 0.000 0.985 506 E CA 0.454 56.883 56.400 0.048 0.000 0.814 506 E CB -0.144 29.585 29.700 0.048 0.000 0.752 506 E HN 0.159 nan 8.360 nan 0.000 0.466 507 L N 1.016 122.263 121.223 0.040 0.000 1.989 507 L HA -0.226 4.113 4.340 -0.001 0.000 0.211 507 L C 2.545 179.454 176.870 0.065 0.000 1.071 507 L CA 1.365 56.229 54.840 0.040 0.000 0.749 507 L CB -0.353 41.720 42.059 0.023 0.000 0.890 507 L HN 0.178 nan 8.230 nan 0.000 0.431 508 A N -0.927 121.929 122.820 0.060 0.000 2.032 508 A HA -0.277 4.043 4.320 -0.001 0.000 0.221 508 A C 2.058 179.706 177.584 0.107 0.000 1.165 508 A CA 1.773 53.855 52.037 0.075 0.000 0.645 508 A CB -0.493 18.540 19.000 0.054 0.000 0.807 508 A HN 0.648 nan 8.150 nan 0.000 0.453 509 Q N -1.989 117.869 119.800 0.098 0.000 2.369 509 Q HA 0.177 4.516 4.340 -0.001 0.000 0.206 509 Q C 1.266 177.377 176.000 0.186 0.000 0.963 509 Q CA 0.658 56.529 55.803 0.113 0.000 0.894 509 Q CB -0.015 28.771 28.738 0.080 0.000 0.965 509 Q HN 0.937 nan 8.270 nan 0.000 0.475 510 G N 1.395 110.302 108.800 0.179 0.000 2.192 510 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.193 510 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.193 510 G C -0.312 174.722 174.900 0.222 0.000 0.999 510 G CA -0.535 44.697 45.100 0.219 0.000 0.659 510 G HN 0.246 nan 8.290 nan 0.000 0.503 511 R N 0.245 120.844 120.500 0.166 0.000 2.254 511 R HA 0.676 5.015 4.340 -0.001 0.000 0.318 511 R C 0.819 177.158 176.300 0.065 0.000 1.031 511 R CA -0.623 55.572 56.100 0.158 0.000 0.905 511 R CB 0.934 31.326 30.300 0.154 0.000 1.050 511 R HN 0.146 nan 8.270 nan 0.000 0.456 512 L N 2.578 123.798 121.223 -0.005 0.000 2.685 512 L HA 0.287 4.626 4.340 -0.001 0.000 0.233 512 L C -0.619 175.862 176.870 -0.648 0.000 1.173 512 L CA 0.025 54.698 54.840 -0.279 0.000 0.961 512 L CB -0.265 41.594 42.059 -0.333 0.000 1.217 512 L HN 0.602 nan 8.230 nan 0.000 0.478 513 Y N -1.666 118.599 120.300 -0.059 0.000 2.544 513 Y HA 0.434 4.984 4.550 -0.001 0.000 0.342 513 Y C -2.427 173.406 175.900 -0.111 0.000 1.062 513 Y CA -2.745 55.247 58.100 -0.181 0.000 1.023 513 Y CB 1.285 39.558 38.460 -0.312 0.000 1.308 513 Y HN -0.197 nan 8.280 nan 0.000 0.457 514 P HA 0.041 nan 4.420 nan 0.000 0.267 514 P C -2.507 174.887 177.300 0.156 0.000 1.200 514 P CA -0.827 62.307 63.100 0.056 0.000 0.772 514 P CB -0.111 31.610 31.700 0.034 0.000 0.855 515 P HA -0.094 nan 4.420 nan 0.000 0.266 515 P C 0.677 178.098 177.300 0.202 0.000 1.186 515 P CA -0.040 63.157 63.100 0.161 0.000 0.767 515 P CB 0.510 32.272 31.700 0.103 0.000 0.820 516 L N 3.271 124.604 121.223 0.182 0.000 2.201 516 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 516 L C 2.370 179.266 176.870 0.043 0.000 1.105 516 L CA 1.781 56.682 54.840 0.101 0.000 0.775 516 L CB -1.977 40.102 42.059 0.034 0.000 0.913 516 L HN 0.470 nan 8.230 nan 0.000 0.440 517 A N -0.718 122.134 122.820 0.053 0.000 2.125 517 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 517 A C 1.522 179.122 177.584 0.026 0.000 1.156 517 A CA 1.666 53.721 52.037 0.030 0.000 0.671 517 A CB -0.689 18.330 19.000 0.032 0.000 0.794 517 A HN 0.620 nan 8.150 nan 0.000 0.459 518 N N -1.307 117.423 118.700 0.050 0.000 2.234 518 N HA 0.241 4.980 4.740 -0.001 0.000 0.227 518 N C 0.897 176.439 175.510 0.054 0.000 1.151 518 N CA -0.123 52.954 53.050 0.045 0.000 0.865 518 N CB 0.076 38.594 38.487 0.053 0.000 1.066 518 N HN 0.445 nan 8.380 nan 0.000 0.515 519 I N 0.665 121.260 120.570 0.042 0.000 2.399 519 I HA -0.369 3.800 4.170 -0.001 0.000 0.254 519 I C 1.623 177.733 176.117 -0.012 0.000 1.146 519 I CA 1.648 62.959 61.300 0.018 0.000 1.412 519 I CB 0.289 38.217 38.000 -0.121 0.000 1.076 519 I HN 0.179 nan 8.210 nan 0.000 0.432 520 Q N 0.484 120.273 119.800 -0.019 0.000 2.079 520 Q HA -0.250 4.089 4.340 -0.001 0.000 0.200 520 Q C 2.010 178.002 176.000 -0.013 0.000 0.974 520 Q CA 2.022 57.810 55.803 -0.024 0.000 0.840 520 Q CB -0.250 28.474 28.738 -0.023 0.000 0.898 520 Q HN 0.764 nan 8.270 nan 0.000 0.430 521 E N -0.358 119.842 120.200 -0.000 0.000 2.170 521 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 521 E C 1.735 178.342 176.600 0.011 0.000 0.981 521 E CA 0.668 57.069 56.400 0.002 0.000 0.830 521 E CB -0.270 29.433 29.700 0.004 0.000 0.775 521 E HN 0.054 nan 8.360 nan 0.000 0.470 522 V N 1.110 121.043 119.914 0.030 0.000 2.295 522 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 522 V C 2.418 178.528 176.094 0.025 0.000 1.049 522 V CA 2.060 64.386 62.300 0.043 0.000 1.024 522 V CB -0.613 31.270 31.823 0.100 0.000 0.648 522 V HN 0.358 nan 8.190 nan 0.000 0.447 523 S N -0.070 115.638 115.700 0.014 0.000 2.359 523 S HA -0.215 4.255 4.470 -0.001 0.000 0.223 523 S C 1.839 176.424 174.600 -0.026 0.000 1.039 523 S CA 2.130 60.317 58.200 -0.022 0.000 1.042 523 S CB -0.434 62.732 63.200 -0.056 0.000 0.915 523 S HN 0.508 nan 8.310 nan 0.000 0.439 524 I N 1.971 122.529 120.570 -0.021 0.000 2.163 524 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 524 I C 2.181 178.293 176.117 -0.008 0.000 1.085 524 I CA 1.077 62.366 61.300 -0.018 0.000 1.347 524 I CB -0.569 37.422 38.000 -0.015 0.000 1.044 524 I HN 0.223 nan 8.210 nan 0.000 0.408 525 N N 0.966 119.664 118.700 -0.002 0.000 2.149 525 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 525 N C 1.842 177.352 175.510 0.000 0.000 1.019 525 N CA 1.382 54.433 53.050 0.003 0.000 0.857 525 N CB -0.283 38.207 38.487 0.005 0.000 0.997 525 N HN 0.389 nan 8.380 nan 0.000 0.426 526 I N 0.429 120.994 120.570 -0.007 0.000 2.286 526 I HA -0.173 3.996 4.170 -0.001 0.000 0.245 526 I C 2.174 178.276 176.117 -0.024 0.000 1.104 526 I CA 0.745 62.033 61.300 -0.019 0.000 1.397 526 I CB -0.262 37.723 38.000 -0.026 0.000 1.072 526 I HN 0.053 nan 8.210 nan 0.000 0.417 527 A N 1.087 123.894 122.820 -0.022 0.000 1.933 527 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 527 A C 2.267 179.866 177.584 0.025 0.000 1.175 527 A CA 1.427 53.456 52.037 -0.012 0.000 0.628 527 A CB -0.713 18.276 19.000 -0.018 0.000 0.814 527 A HN 0.396 nan 8.150 nan 0.000 0.444 528 I N -0.806 119.782 120.570 0.029 0.000 2.353 528 I HA -0.188 3.981 4.170 -0.001 0.000 0.248 528 I C 2.210 178.362 176.117 0.057 0.000 1.119 528 I CA 0.954 62.286 61.300 0.054 0.000 1.417 528 I CB -0.279 37.745 38.000 0.041 0.000 1.078 528 I HN 0.154 nan 8.210 nan 0.000 0.421 529 K N 0.910 121.331 120.400 0.035 0.000 2.002 529 K HA -0.083 4.236 4.320 -0.001 0.000 0.209 529 K C 2.158 178.798 176.600 0.067 0.000 1.048 529 K CA 1.063 57.374 56.287 0.040 0.000 0.930 529 K CB -1.062 31.444 32.500 0.010 0.000 0.714 529 K HN 0.154 nan 8.250 nan 0.000 0.438 530 V N 1.433 121.366 119.914 0.032 0.000 2.332 530 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 530 V C 2.582 178.759 176.094 0.139 0.000 1.055 530 V CA 2.340 64.666 62.300 0.043 0.000 1.038 530 V CB -0.794 31.001 31.823 -0.047 0.000 0.651 530 V HN 0.512 nan 8.190 nan 0.000 0.450 531 T N -1.320 113.317 114.554 0.138 0.000 3.007 531 T HA -0.172 4.177 4.350 -0.001 0.000 0.270 531 T C 1.613 176.473 174.700 0.267 0.000 1.107 531 T CA 1.773 64.005 62.100 0.219 0.000 1.118 531 T CB -0.173 68.845 68.868 0.250 0.000 0.889 531 T HN 0.668 nan 8.240 nan 0.000 0.506 532 E N -1.061 119.253 120.200 0.190 0.000 2.086 532 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 532 E C 1.645 178.358 176.600 0.187 0.000 0.975 532 E CA 0.624 57.116 56.400 0.153 0.000 0.813 532 E CB -0.193 29.566 29.700 0.097 0.000 0.768 532 E HN 0.617 nan 8.360 nan 0.000 0.457 533 Y N 1.800 122.137 120.300 0.062 0.000 2.070 533 Y HA -0.258 4.291 4.550 -0.002 0.000 0.280 533 Y C 1.975 177.904 175.900 0.047 0.000 1.148 533 Y CA 1.604 59.729 58.100 0.043 0.000 1.125 533 Y CB -0.303 38.169 38.460 0.020 0.000 0.975 533 Y HN -0.060 nan 8.280 nan 0.000 0.492 534 L N -1.284 120.049 121.223 0.183 0.000 2.021 534 L HA -0.335 4.005 4.340 -0.001 0.000 0.215 534 L C 2.302 179.128 176.870 -0.073 0.000 1.074 534 L CA 1.989 56.852 54.840 0.040 0.000 0.760 534 L CB -0.993 41.099 42.059 0.055 0.000 0.889 534 L HN 0.285 nan 8.230 nan 0.000 0.433 535 Y N -0.330 119.934 120.300 -0.060 0.000 2.145 535 Y HA -0.251 4.298 4.550 -0.002 0.000 0.286 535 Y C 2.626 178.449 175.900 -0.128 0.000 1.145 535 Y CA 1.363 59.403 58.100 -0.101 0.000 1.148 535 Y CB -0.347 38.066 38.460 -0.077 0.000 0.981 535 Y HN 0.142 nan 8.280 nan 0.000 0.507 536 A N -0.197 122.652 122.820 0.048 0.000 2.070 536 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 536 A C 1.525 179.030 177.584 -0.131 0.000 1.159 536 A CA 1.676 53.686 52.037 -0.045 0.000 0.656 536 A CB -0.439 18.526 19.000 -0.058 0.000 0.800 536 A HN 0.510 nan 8.150 nan 0.000 0.453 537 N N -0.566 118.010 118.700 -0.208 0.000 2.214 537 N HA 0.153 4.892 4.740 -0.001 0.000 0.214 537 N C -0.601 174.811 175.510 -0.164 0.000 1.132 537 N CA 0.091 53.005 53.050 -0.226 0.000 0.856 537 N CB 0.446 38.708 38.487 -0.376 0.000 1.020 537 N HN 0.264 nan 8.380 nan 0.000 0.509 541 F N 0.676 120.513 119.950 -0.189 0.000 2.746 541 F HA 0.313 4.839 4.527 -0.001 0.000 0.320 541 F C 1.239 177.053 175.800 0.022 0.000 1.097 541 F CA -0.231 57.730 58.000 -0.066 0.000 1.195 541 F CB 0.595 39.584 39.000 -0.019 0.000 1.056 541 F HN 0.590 nan 8.300 nan 0.000 0.562 542 R N 1.946 122.521 120.500 0.126 0.000 2.522 542 R HA 0.056 4.395 4.340 -0.001 0.000 0.284 542 R C -1.263 175.195 176.300 0.263 0.000 1.032 542 R CA 0.286 56.512 56.100 0.211 0.000 1.049 542 R CB 0.131 30.568 30.300 0.228 0.000 0.956 542 R HN 0.329 nan 8.270 nan 0.000 0.422 543 Y N 5.417 125.792 120.300 0.124 0.000 2.477 543 Y HA 0.578 5.127 4.550 -0.002 0.000 0.347 543 Y C -2.384 173.567 175.900 0.085 0.000 0.981 543 Y CA -2.065 56.095 58.100 0.100 0.000 1.033 543 Y CB 1.489 39.998 38.460 0.082 0.000 1.245 543 Y HN 0.550 nan 8.280 nan 0.000 0.455 544 P HA 0.162 nan 4.420 nan 0.000 0.279 544 P C -1.337 175.963 177.300 0.001 0.000 1.282 544 P CA -0.483 62.558 63.100 -0.097 0.000 0.788 544 P CB 0.872 32.484 31.700 -0.146 0.000 1.139 545 E N 1.079 121.294 120.200 0.025 0.000 2.259 545 E HA 0.258 4.607 4.350 -0.001 0.000 0.281 545 E C -2.033 174.351 176.600 -0.361 0.000 1.027 545 E CA -1.943 54.378 56.400 -0.133 0.000 0.838 545 E CB 0.286 29.942 29.700 -0.074 0.000 1.066 545 E HN 0.231 nan 8.360 nan 0.000 0.401 546 P HA 0.040 nan 4.420 nan 0.000 0.276 546 P C 0.004 177.085 177.300 -0.365 0.000 1.230 546 P CA -0.119 62.682 63.100 -0.499 0.000 0.776 546 P CB 1.478 32.704 31.700 -0.790 0.000 0.888 547 E N 1.110 121.182 120.200 -0.213 0.000 2.007 547 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 547 E C 0.135 176.654 176.600 -0.135 0.000 0.999 547 E CA 1.388 57.697 56.400 -0.150 0.000 0.811 547 E CB -0.111 29.534 29.700 -0.092 0.000 0.762 547 E HN 0.515 nan 8.360 nan 0.000 0.450 548 D N 0.859 121.203 120.400 -0.093 0.000 2.468 548 D HA 0.009 4.648 4.640 -0.001 0.000 0.218 548 D C 0.666 176.949 176.300 -0.029 0.000 1.155 548 D CA -0.093 53.877 54.000 -0.050 0.000 0.924 548 D CB 0.452 41.243 40.800 -0.016 0.000 1.029 548 D HN -0.181 nan 8.370 nan 0.000 0.515 549 K N 2.238 122.602 120.400 -0.058 0.000 2.160 549 K HA -0.134 4.186 4.320 -0.001 0.000 0.206 549 K C 1.525 178.185 176.600 0.100 0.000 1.047 549 K CA 0.971 57.253 56.287 -0.008 0.000 0.930 549 K CB -0.299 32.178 32.500 -0.038 0.000 0.720 549 K HN 0.460 nan 8.250 nan 0.000 0.450 550 A N 1.225 124.079 122.820 0.056 0.000 1.874 550 A HA -0.127 4.193 4.320 -0.001 0.000 0.214 550 A C 2.164 179.783 177.584 0.059 0.000 1.189 550 A CA 1.620 53.689 52.037 0.053 0.000 0.615 550 A CB -0.314 18.701 19.000 0.026 0.000 0.830 550 A HN 0.182 nan 8.150 nan 0.000 0.443 551 K N -0.699 119.735 120.400 0.056 0.000 2.152 551 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 551 K C 1.674 178.325 176.600 0.086 0.000 1.048 551 K CA 1.906 58.223 56.287 0.050 0.000 0.933 551 K CB -0.784 31.738 32.500 0.038 0.000 0.721 551 K HN 0.554 nan 8.250 nan 0.000 0.447 552 Y N -0.240 120.046 120.300 -0.023 0.000 2.200 552 Y HA -0.093 4.456 4.550 -0.001 0.000 0.290 552 Y C 1.697 177.597 175.900 0.000 0.000 1.137 552 Y CA 1.530 59.621 58.100 -0.016 0.000 1.163 552 Y CB -0.239 38.205 38.460 -0.028 0.000 0.988 552 Y HN -0.106 nan 8.280 nan 0.000 0.518 553 V N 0.697 120.586 119.914 -0.042 0.000 2.283 553 V HA -0.259 3.860 4.120 -0.001 0.000 0.243 553 V C 2.138 178.157 176.094 -0.125 0.000 1.039 553 V CA 2.336 64.543 62.300 -0.154 0.000 1.016 553 V CB -0.549 31.268 31.823 -0.010 0.000 0.650 553 V HN 0.253 nan 8.190 nan 0.000 0.449 554 K N -0.189 120.177 120.400 -0.057 0.000 2.360 554 K HA -0.187 4.132 4.320 -0.001 0.000 0.201 554 K C 2.062 178.625 176.600 -0.061 0.000 1.046 554 K CA 1.116 57.374 56.287 -0.049 0.000 0.945 554 K CB -0.105 32.380 32.500 -0.026 0.000 0.750 554 K HN 0.497 nan 8.250 nan 0.000 0.464 555 E N 0.911 121.065 120.200 -0.076 0.000 2.208 555 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 555 E C 0.482 177.027 176.600 -0.090 0.000 0.988 555 E CA 0.599 56.957 56.400 -0.070 0.000 0.828 555 E CB 0.328 29.998 29.700 -0.049 0.000 0.763 555 E HN 0.252 nan 8.360 nan 0.000 0.478 556 R N 0.801 121.219 120.500 -0.136 0.000 2.696 556 R HA 0.148 4.488 4.340 -0.001 0.000 0.355 556 R C -0.151 176.112 176.300 -0.061 0.000 1.138 556 R CA -0.088 55.944 56.100 -0.114 0.000 1.059 556 R CB 0.413 30.599 30.300 -0.190 0.000 1.380 556 R HN -0.043 nan 8.270 nan 0.000 0.578 557 T N -2.371 112.157 114.554 -0.042 0.000 2.922 557 T HA 0.232 4.581 4.350 -0.001 0.000 0.285 557 T C -0.480 174.250 174.700 0.049 0.000 1.005 557 T CA -0.774 61.328 62.100 0.003 0.000 1.061 557 T CB 1.671 70.529 68.868 -0.017 0.000 1.007 557 T HN 0.368 nan 8.240 nan 0.000 0.502 558 W N 3.056 124.301 121.300 -0.092 0.000 2.287 558 W HA 0.464 5.123 4.660 -0.002 0.000 0.313 558 W C -0.212 176.249 176.519 -0.096 0.000 1.267 558 W CA -0.950 56.340 57.345 -0.093 0.000 1.201 558 W CB 0.619 30.009 29.460 -0.117 0.000 1.196 558 W HN 0.475 nan 8.180 nan 0.000 0.536 559 R N 3.398 123.425 120.500 -0.788 0.000 2.428 559 R HA 0.137 4.476 4.340 -0.001 0.000 0.294 559 R C 1.089 176.641 176.300 -1.246 0.000 1.000 559 R CA -0.222 55.438 56.100 -0.733 0.000 0.960 559 R CB 1.300 31.323 30.300 -0.461 0.000 1.076 559 R HN 0.657 nan 8.270 nan 0.000 0.475 560 S N 1.032 116.275 115.700 -0.761 0.000 2.603 560 S HA -0.043 4.427 4.470 -0.001 0.000 0.220 560 S C 0.173 174.487 174.600 -0.477 0.000 0.967 560 S CA -0.131 57.703 58.200 -0.609 0.000 0.920 560 S CB 0.080 63.157 63.200 -0.205 0.000 0.773 560 S HN 0.492 nan 8.310 nan 0.000 0.529 561 E N 1.358 121.285 120.200 -0.455 0.000 2.313 561 E HA 0.142 4.491 4.350 -0.001 0.000 0.276 561 E C -0.655 175.793 176.600 -0.253 0.000 1.031 561 E CA -0.706 55.479 56.400 -0.359 0.000 0.857 561 E CB 0.211 29.760 29.700 -0.251 0.000 1.040 561 E HN 0.546 nan 8.360 nan 0.000 0.408 562 Y N 1.132 121.345 120.300 -0.146 0.000 2.683 562 Y HA -0.056 4.493 4.550 -0.001 0.000 0.340 562 Y C 0.878 176.714 175.900 -0.106 0.000 1.245 562 Y CA 0.126 58.154 58.100 -0.120 0.000 1.485 562 Y CB 0.586 38.974 38.460 -0.119 0.000 1.328 562 Y HN 0.358 nan 8.280 nan 0.000 0.603 563 D N 0.613 121.074 120.400 0.101 0.000 2.228 563 D HA 0.102 4.741 4.640 -0.001 0.000 0.247 563 D C -0.672 175.652 176.300 0.040 0.000 0.995 563 D CA -0.493 53.531 54.000 0.040 0.000 0.903 563 D CB 1.891 42.709 40.800 0.030 0.000 1.205 563 D HN 0.404 nan 8.370 nan 0.000 0.459 564 S N 0.908 116.628 115.700 0.034 0.000 2.505 564 S HA 0.083 4.552 4.470 -0.001 0.000 0.276 564 S C 0.634 175.264 174.600 0.049 0.000 1.274 564 S CA -0.483 57.740 58.200 0.038 0.000 1.053 564 S CB 0.234 63.456 63.200 0.036 0.000 0.919 564 S HN 0.257 nan 8.310 nan 0.000 0.490 565 L N 5.071 126.331 121.223 0.062 0.000 2.611 565 L HA 0.403 4.742 4.340 -0.001 0.000 0.229 565 L C 0.377 177.285 176.870 0.065 0.000 1.137 565 L CA 0.433 55.319 54.840 0.076 0.000 0.901 565 L CB -0.904 41.229 42.059 0.123 0.000 1.098 565 L HN 0.642 nan 8.230 nan 0.000 0.456 566 L N 1.620 122.877 121.223 0.056 0.000 2.397 566 L HA 0.244 4.584 4.340 -0.001 0.000 0.271 566 L C -1.383 175.515 176.870 0.046 0.000 1.148 566 L CA -1.544 53.324 54.840 0.047 0.000 0.825 566 L CB 0.134 42.219 42.059 0.044 0.000 1.117 566 L HN 0.076 nan 8.230 nan 0.000 0.456 567 P HA -0.003 nan 4.420 nan 0.000 0.272 567 P C -0.890 176.448 177.300 0.063 0.000 1.230 567 P CA -0.420 62.705 63.100 0.041 0.000 0.788 567 P CB 0.613 32.323 31.700 0.016 0.000 0.949 568 D N 1.361 121.818 120.400 0.095 0.000 2.551 568 D HA 0.136 4.775 4.640 -0.001 0.000 0.223 568 D C -0.209 176.230 176.300 0.231 0.000 1.144 568 D CA -0.114 53.990 54.000 0.174 0.000 1.025 568 D CB -0.508 40.419 40.800 0.212 0.000 1.085 568 D HN -0.048 nan 8.370 nan 0.000 0.506 569 V N 3.763 123.757 119.914 0.134 0.000 2.834 569 V HA 0.412 4.531 4.120 -0.001 0.000 0.301 569 V C -0.170 176.039 176.094 0.192 0.000 1.066 569 V CA -0.107 62.207 62.300 0.023 0.000 1.052 569 V CB 0.647 32.458 31.823 -0.020 0.000 1.021 569 V HN 0.424 nan 8.190 nan 0.000 0.480 570 Y N 0.372 120.663 120.300 -0.014 0.000 2.643 570 Y HA 0.527 5.076 4.550 -0.001 0.000 0.347 570 Y C -0.918 174.989 175.900 0.011 0.000 1.208 570 Y CA -1.515 56.597 58.100 0.021 0.000 1.245 570 Y CB 0.672 39.173 38.460 0.068 0.000 1.369 570 Y HN 0.684 nan 8.280 nan 0.000 0.487 571 E N 2.463 122.777 120.200 0.189 0.000 2.301 571 E HA 0.407 4.756 4.350 -0.001 0.000 0.275 571 E C -1.454 175.371 176.600 0.374 0.000 1.030 571 E CA -0.326 56.157 56.400 0.138 0.000 0.852 571 E CB 0.720 30.481 29.700 0.102 0.000 1.060 571 E HN 0.551 nan 8.360 nan 0.000 0.401 572 W N 5.305 126.649 121.300 0.072 0.000 2.316 572 W HA 0.306 4.966 4.660 -0.001 0.000 0.321 572 W C -1.733 174.819 176.519 0.056 0.000 1.203 572 W CA -2.613 54.783 57.345 0.086 0.000 1.214 572 W CB 0.179 29.669 29.460 0.050 0.000 1.169 572 W HN 0.578 nan 8.180 nan 0.000 0.561 573 P HA 0.000 nan 4.420 nan 0.000 0.216 573 P CA 0.000 63.169 63.100 0.116 0.000 0.800 573 P CB 0.000 31.729 31.700 0.048 0.000 0.726