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 3kz4_1_N DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GLKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.175 176.300 -0.208 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 1 M CB 0.000 32.293 32.600 -0.512 0.000 1.302 2 D N 1.623 121.901 120.400 -0.202 0.000 2.220 2 D HA -0.157 4.483 4.640 0.000 0.000 0.198 2 D C 1.647 177.981 176.300 0.056 0.000 1.001 2 D CA 2.196 56.151 54.000 -0.074 0.000 0.875 2 D CB -1.237 39.568 40.800 0.008 0.000 0.921 2 D HN 0.349 nan 8.370 nan 0.000 0.454 3 V N 0.624 120.563 119.914 0.042 0.000 2.217 3 V HA -0.329 3.791 4.120 0.000 0.000 0.248 3 V C 2.508 178.654 176.094 0.087 0.000 1.050 3 V CA 1.922 64.274 62.300 0.087 0.000 1.007 3 V CB -1.078 30.791 31.823 0.076 0.000 0.639 3 V HN 0.242 nan 8.190 nan 0.000 0.452 4 L N -0.514 120.730 121.223 0.036 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.241 179.152 176.870 0.068 0.000 1.100 4 L CA 2.838 57.693 54.840 0.026 0.000 0.819 4 L CB -1.245 40.797 42.059 -0.028 0.000 0.913 4 L HN 0.529 nan 8.230 nan 0.000 0.446 5 Y N 0.420 120.696 120.300 -0.039 0.000 1.956 5 Y HA -0.400 4.151 4.550 0.000 0.000 0.258 5 Y C 2.772 178.696 175.900 0.040 0.000 1.152 5 Y CA 2.317 60.407 58.100 -0.017 0.000 1.093 5 Y CB -1.167 37.271 38.460 -0.036 0.000 0.945 5 Y HN 0.376 nan 8.280 nan 0.000 0.488 6 S N 0.815 116.503 115.700 -0.021 0.000 2.407 6 S HA -0.330 4.140 4.470 0.000 0.000 0.244 6 S C 2.045 176.660 174.600 0.025 0.000 1.077 6 S CA 2.247 60.464 58.200 0.027 0.000 1.159 6 S CB -1.137 62.218 63.200 0.259 0.000 1.045 6 S HN 0.568 nan 8.310 nan 0.000 0.438 7 L N 0.875 122.129 121.223 0.052 0.000 2.230 7 L HA -0.244 4.096 4.340 0.000 0.000 0.217 7 L C 2.279 179.178 176.870 0.047 0.000 1.090 7 L CA 1.209 56.096 54.840 0.079 0.000 0.771 7 L CB -0.888 41.223 42.059 0.087 0.000 0.892 7 L HN 0.270 nan 8.230 nan 0.000 0.438 8 S N -0.481 115.185 115.700 -0.056 0.000 2.357 8 S HA -0.060 4.410 4.470 0.000 0.000 0.209 8 S C 1.798 176.335 174.600 -0.104 0.000 1.023 8 S CA 0.385 58.536 58.200 -0.082 0.000 0.933 8 S CB -0.102 63.025 63.200 -0.121 0.000 0.897 8 S HN 0.164 nan 8.310 nan 0.000 0.529 9 K N 1.672 121.912 120.400 -0.268 0.000 2.366 9 K HA -0.094 4.226 4.320 0.000 0.000 0.202 9 K C 1.782 178.407 176.600 0.043 0.000 1.045 9 K CA 1.493 57.659 56.287 -0.201 0.000 0.934 9 K CB -0.780 31.446 32.500 -0.456 0.000 0.746 9 K HN 0.271 nan 8.250 nan 0.000 0.470 10 T N 0.651 115.282 114.554 0.129 0.000 2.639 10 T HA -0.075 4.275 4.350 0.000 0.000 0.261 10 T C 1.595 176.340 174.700 0.075 0.000 1.053 10 T CA 1.656 63.871 62.100 0.193 0.000 1.158 10 T CB -0.182 68.788 68.868 0.169 0.000 0.863 10 T HN 0.151 nan 8.240 nan 0.000 0.413 11 L N 0.807 122.054 121.223 0.041 0.000 2.017 11 L HA -0.096 4.244 4.340 0.000 0.000 0.208 11 L C 2.716 179.568 176.870 -0.031 0.000 1.073 11 L CA 1.480 56.315 54.840 -0.008 0.000 0.745 11 L CB -0.638 41.434 42.059 0.022 0.000 0.894 11 L HN 0.230 nan 8.230 nan 0.000 0.432 12 K N 0.803 121.190 120.400 -0.023 0.000 1.978 12 K HA -0.237 4.083 4.320 0.000 0.000 0.214 12 K C 1.454 178.039 176.600 -0.025 0.000 1.049 12 K CA 2.208 58.478 56.287 -0.028 0.000 0.939 12 K CB -0.206 32.274 32.500 -0.033 0.000 0.721 12 K HN 0.109 nan 8.250 nan 0.000 0.441 13 D N -0.228 120.167 120.400 -0.008 0.000 2.411 13 D HA -0.076 4.564 4.640 0.000 0.000 0.226 13 D C 0.816 177.106 176.300 -0.017 0.000 0.988 13 D CA 0.742 54.746 54.000 0.007 0.000 0.938 13 D CB 0.248 41.084 40.800 0.060 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.291 122.498 122.820 -0.050 0.000 2.106 14 A HA 0.134 4.454 4.320 0.000 0.000 0.218 14 A C 1.918 179.434 177.584 -0.113 0.000 1.718 14 A CA 0.068 52.033 52.037 -0.120 0.000 0.768 14 A CB -0.236 18.645 19.000 -0.197 0.000 1.321 14 A HN 0.074 nan 8.150 nan 0.000 0.567 15 R N -0.044 120.397 120.500 -0.097 0.000 2.371 15 R HA -0.146 4.194 4.340 0.000 0.000 0.226 15 R C 0.399 176.668 176.300 -0.051 0.000 1.132 15 R CA 1.651 57.706 56.100 -0.075 0.000 1.027 15 R CB -0.143 30.127 30.300 -0.051 0.000 0.848 15 R HN 0.528 nan 8.270 nan 0.000 0.479 16 D N -0.579 119.793 120.400 -0.047 0.000 2.615 16 D HA -0.012 4.628 4.640 0.000 0.000 0.259 16 D C 0.927 177.210 176.300 -0.029 0.000 0.999 16 D CA 0.691 54.672 54.000 -0.031 0.000 0.938 16 D CB 0.103 40.888 40.800 -0.024 0.000 1.121 16 D HN 0.110 nan 8.370 nan 0.000 0.487 17 K N 0.434 120.813 120.400 -0.034 0.000 2.505 17 K HA 0.217 4.537 4.320 0.000 0.000 0.192 17 K C 0.196 176.781 176.600 -0.025 0.000 1.025 17 K CA 0.187 56.457 56.287 -0.028 0.000 1.086 17 K CB 0.560 33.043 32.500 -0.030 0.000 0.840 17 K HN 0.114 nan 8.250 nan 0.000 0.514 18 I N 2.152 122.703 120.570 -0.031 0.000 2.460 18 I HA 0.132 4.302 4.170 0.000 0.000 0.277 18 I C -0.724 175.392 176.117 -0.001 0.000 1.057 18 I CA -0.927 60.366 61.300 -0.012 0.000 1.179 18 I CB 1.088 39.057 38.000 -0.052 0.000 1.329 18 I HN -0.258 nan 8.210 nan 0.000 0.478 19 V N 1.211 121.136 119.914 0.018 0.000 2.789 19 V HA 0.428 4.548 4.120 0.000 0.000 0.311 19 V C 0.150 176.266 176.094 0.035 0.000 1.073 19 V CA -1.055 61.256 62.300 0.018 0.000 0.921 19 V CB 1.840 33.667 31.823 0.008 0.000 1.009 19 V HN 0.704 nan 8.190 nan 0.000 0.426 20 E N 1.784 122.005 120.200 0.035 0.000 3.111 20 E HA 0.204 4.554 4.350 0.000 0.000 0.230 20 E C 1.128 177.747 176.600 0.032 0.000 1.035 20 E CA 1.545 57.969 56.400 0.040 0.000 0.944 20 E CB -0.623 29.094 29.700 0.028 0.000 0.919 20 E HN 1.426 nan 8.360 nan 0.000 0.554 21 G N 3.146 111.969 108.800 0.037 0.000 3.038 21 G HA2 -0.274 3.686 3.960 0.000 0.000 0.197 21 G HA3 -0.274 3.686 3.960 0.000 0.000 0.197 21 G C 0.421 175.337 174.900 0.027 0.000 1.925 21 G CA -0.158 44.957 45.100 0.026 0.000 1.405 21 G HN 0.762 nan 8.290 nan 0.000 0.524 22 T N 1.860 116.430 114.554 0.027 0.000 2.626 22 T HA -0.012 4.338 4.350 0.000 0.000 0.232 22 T C 0.599 175.320 174.700 0.034 0.000 1.014 22 T CA 0.882 62.997 62.100 0.024 0.000 1.159 22 T CB -0.179 68.702 68.868 0.021 0.000 1.026 22 T HN 1.077 nan 8.240 nan 0.000 0.449 23 L N 7.036 128.275 121.223 0.027 0.000 2.410 23 L HA 0.203 4.543 4.340 0.000 0.000 0.273 23 L C 1.329 178.238 176.870 0.064 0.000 1.144 23 L CA -0.784 54.083 54.840 0.044 0.000 0.863 23 L CB 0.306 42.382 42.059 0.028 0.000 1.140 23 L HN 0.959 nan 8.230 nan 0.000 0.463 24 Y N 3.537 123.816 120.300 -0.036 0.000 2.003 24 Y HA -0.456 4.094 4.550 0.000 0.000 0.261 24 Y C 2.578 178.467 175.900 -0.018 0.000 1.211 24 Y CA 2.422 60.499 58.100 -0.037 0.000 1.098 24 Y CB -0.642 37.784 38.460 -0.057 0.000 0.925 24 Y HN 0.847 nan 8.280 nan 0.000 0.498 25 S N 0.194 115.815 115.700 -0.132 0.000 2.535 25 S HA -0.225 4.245 4.470 0.000 0.000 0.259 25 S C 1.187 175.671 174.600 -0.193 0.000 0.977 25 S CA 1.320 59.399 58.200 -0.201 0.000 0.962 25 S CB -0.770 62.407 63.200 -0.038 0.000 0.742 25 S HN 0.649 nan 8.310 nan 0.000 0.530 26 N N 0.972 119.563 118.700 -0.183 0.000 2.373 26 N HA 0.095 4.835 4.740 0.000 0.000 0.181 26 N C 1.368 176.786 175.510 -0.154 0.000 1.082 26 N CA 1.085 54.062 53.050 -0.120 0.000 0.885 26 N CB 0.702 39.147 38.487 -0.070 0.000 0.977 26 N HN 0.672 nan 8.380 nan 0.000 0.462 27 V N -2.575 117.170 119.914 -0.281 0.000 3.451 27 V HA 0.176 4.296 4.120 0.000 0.000 0.288 27 V C 2.112 177.988 176.094 -0.362 0.000 1.502 27 V CA 0.527 62.668 62.300 -0.265 0.000 1.026 27 V CB 0.053 31.756 31.823 -0.199 0.000 0.840 27 V HN 0.102 nan 8.190 nan 0.000 0.437 28 S N 1.698 117.041 115.700 -0.594 0.000 2.378 28 S HA -0.364 4.106 4.470 0.000 0.000 0.229 28 S C 1.532 176.045 174.600 -0.145 0.000 1.052 28 S CA 2.336 60.275 58.200 -0.435 0.000 1.084 28 S CB -1.087 61.943 63.200 -0.284 0.000 0.950 28 S HN 0.663 nan 8.310 nan 0.000 0.440 29 D N 0.964 121.296 120.400 -0.113 0.000 2.309 29 D HA 0.018 4.658 4.640 0.000 0.000 0.212 29 D C 1.751 178.024 176.300 -0.045 0.000 0.968 29 D CA 0.831 54.802 54.000 -0.049 0.000 0.882 29 D CB -0.203 40.583 40.800 -0.024 0.000 0.918 29 D HN 0.411 nan 8.370 nan 0.000 0.503 30 L N 0.586 121.771 121.223 -0.063 0.000 2.185 30 L HA -0.032 4.308 4.340 0.000 0.000 0.198 30 L C 2.000 178.861 176.870 -0.015 0.000 1.079 30 L CA 0.784 55.597 54.840 -0.045 0.000 0.780 30 L CB -0.495 41.537 42.059 -0.045 0.000 0.955 30 L HN -0.206 nan 8.230 nan 0.000 0.462 31 I N 0.214 120.789 120.570 0.007 0.000 2.093 31 I HA -0.380 3.790 4.170 0.000 0.000 0.239 31 I C 2.547 178.745 176.117 0.134 0.000 1.026 31 I CA 1.462 62.830 61.300 0.114 0.000 1.295 31 I CB -1.831 36.292 38.000 0.207 0.000 1.007 31 I HN 0.434 nan 8.210 nan 0.000 0.401 32 Q N 0.332 120.178 119.800 0.076 0.000 1.914 32 Q HA -0.349 3.991 4.340 0.000 0.000 0.222 32 Q C 2.160 178.155 176.000 -0.010 0.000 1.031 32 Q CA 2.749 58.574 55.803 0.036 0.000 0.886 32 Q CB -0.966 27.777 28.738 0.009 0.000 0.982 32 Q HN 0.643 nan 8.270 nan 0.000 0.417 33 Q N 0.139 119.893 119.800 -0.077 0.000 2.124 33 Q HA -0.247 4.093 4.340 0.000 0.000 0.215 33 Q C 1.794 177.713 176.000 -0.135 0.000 1.015 33 Q CA 2.389 58.078 55.803 -0.190 0.000 0.890 33 Q CB -0.896 27.597 28.738 -0.407 0.000 0.966 33 Q HN 0.349 nan 8.270 nan 0.000 0.412 34 F N 1.133 120.966 119.950 -0.195 0.000 2.008 34 F HA -0.317 4.210 4.527 0.000 0.000 0.297 34 F C 1.913 177.636 175.800 -0.128 0.000 1.156 34 F CA 2.438 60.339 58.000 -0.165 0.000 1.191 34 F CB -1.048 37.874 39.000 -0.131 0.000 0.955 34 F HN 0.253 nan 8.300 nan 0.000 0.497 35 N N 0.406 118.995 118.700 -0.184 0.000 2.058 35 N HA -0.375 4.365 4.740 0.000 0.000 0.200 35 N C 1.855 177.206 175.510 -0.266 0.000 1.033 35 N CA 2.092 54.993 53.050 -0.247 0.000 0.880 35 N CB -1.076 37.391 38.487 -0.034 0.000 1.069 35 N HN 0.458 nan 8.380 nan 0.000 0.461 36 Q N 1.127 120.824 119.800 -0.172 0.000 2.188 36 Q HA -0.249 4.091 4.340 0.000 0.000 0.217 36 Q C 2.016 177.899 176.000 -0.195 0.000 1.018 36 Q CA 2.237 57.950 55.803 -0.151 0.000 0.910 36 Q CB -0.549 28.112 28.738 -0.129 0.000 0.979 36 Q HN 0.544 nan 8.270 nan 0.000 0.413 37 M N -0.545 118.894 119.600 -0.269 0.000 2.200 37 M HA -0.189 4.291 4.480 0.000 0.000 0.261 37 M C 1.977 178.126 176.300 -0.252 0.000 1.074 37 M CA 2.385 57.526 55.300 -0.265 0.000 1.098 37 M CB -0.362 32.042 32.600 -0.327 0.000 1.268 37 M HN 0.424 nan 8.290 nan 0.000 0.432 38 I N 0.744 121.107 120.570 -0.345 0.000 2.178 38 I HA -0.451 3.719 4.170 0.000 0.000 0.243 38 I C 2.349 178.410 176.117 -0.094 0.000 1.019 38 I CA 2.182 63.369 61.300 -0.187 0.000 1.294 38 I CB -1.125 36.739 38.000 -0.227 0.000 0.996 38 I HN 0.485 nan 8.210 nan 0.000 0.415 39 I N 0.475 120.972 120.570 -0.121 0.000 2.052 39 I HA -0.337 3.833 4.170 0.000 0.000 0.235 39 I C 2.671 178.709 176.117 -0.132 0.000 1.046 39 I CA 2.337 63.581 61.300 -0.093 0.000 1.308 39 I CB -1.029 36.915 38.000 -0.093 0.000 1.031 39 I HN 0.292 nan 8.210 nan 0.000 0.395 40 T N 1.140 115.579 114.554 -0.191 0.000 2.714 40 T HA -0.241 4.109 4.350 0.000 0.000 0.268 40 T C 1.738 176.211 174.700 -0.378 0.000 1.036 40 T CA 1.540 63.462 62.100 -0.296 0.000 1.148 40 T CB -0.173 68.487 68.868 -0.345 0.000 0.856 40 T HN 0.173 nan 8.240 nan 0.000 0.462 41 M N 1.145 120.553 119.600 -0.320 0.000 2.153 41 M HA 0.090 4.570 4.480 0.000 0.000 0.257 41 M C 0.900 177.046 176.300 -0.257 0.000 1.107 41 M CA 0.664 55.716 55.300 -0.414 0.000 1.109 41 M CB -1.571 30.768 32.600 -0.435 0.000 1.240 41 M HN 0.137 nan 8.290 nan 0.000 0.436 42 N N 1.342 120.029 118.700 -0.022 0.000 1.722 42 N HA -0.107 4.633 4.740 0.000 0.000 0.342 42 N C 1.112 176.672 175.510 0.083 0.000 1.252 42 N CA 1.517 54.664 53.050 0.162 0.000 0.780 42 N CB -0.101 38.485 38.487 0.166 0.000 0.999 42 N HN 0.739 nan 8.380 nan 0.000 0.513 43 G N 1.680 110.573 108.800 0.155 0.000 2.232 43 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 43 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 43 G C -0.086 174.893 174.900 0.132 0.000 0.996 43 G CA -0.290 44.880 45.100 0.117 0.000 0.626 43 G HN 0.626 nan 8.290 nan 0.000 0.509 44 N N 1.712 120.491 118.700 0.132 0.000 2.425 44 N HA 0.396 5.136 4.740 0.000 0.000 0.268 44 N C -0.358 175.381 175.510 0.382 0.000 0.991 44 N CA -0.189 52.994 53.050 0.223 0.000 0.931 44 N CB 1.362 40.023 38.487 0.290 0.000 1.130 44 N HN 0.537 nan 8.380 nan 0.000 0.493 45 E N 1.152 121.559 120.200 0.343 0.000 2.319 45 E HA 0.378 4.728 4.350 0.000 0.000 0.268 45 E C -0.790 176.096 176.600 0.477 0.000 1.050 45 E CA -0.078 56.574 56.400 0.420 0.000 0.878 45 E CB 1.049 30.892 29.700 0.240 0.000 1.066 45 E HN 0.315 nan 8.360 nan 0.000 0.406 46 F N 0.678 120.825 119.950 0.328 0.000 2.588 46 F HA 0.307 4.834 4.527 0.000 0.000 0.314 46 F C -0.153 175.910 175.800 0.438 0.000 1.069 46 F CA -0.664 57.550 58.000 0.356 0.000 0.931 46 F CB 2.206 41.453 39.000 0.412 0.000 1.260 46 F HN 0.276 nan 8.300 nan 0.000 0.465 47 Q N 1.145 121.186 119.800 0.401 0.000 2.347 47 Q HA 0.666 5.006 4.340 0.000 0.000 0.271 47 Q C -1.133 175.042 176.000 0.291 0.000 1.064 47 Q CA -0.614 55.380 55.803 0.319 0.000 0.800 47 Q CB 2.417 31.237 28.738 0.137 0.000 1.304 47 Q HN 0.846 nan 8.270 nan 0.000 0.438 48 T N -0.336 114.404 114.554 0.310 0.000 2.865 48 T HA 0.907 5.257 4.350 0.000 0.000 0.294 48 T C 0.355 175.126 174.700 0.119 0.000 1.119 48 T CA 0.013 62.237 62.100 0.207 0.000 1.007 48 T CB 1.449 70.480 68.868 0.270 0.000 1.225 48 T HN 1.109 nan 8.240 nan 0.000 0.515 49 G N -0.416 108.413 108.800 0.050 0.000 2.698 49 G HA2 0.337 4.297 3.960 0.000 0.000 0.233 49 G HA3 0.337 4.297 3.960 0.000 0.000 0.233 49 G C 0.516 175.426 174.900 0.016 0.000 1.352 49 G CA 0.441 45.546 45.100 0.009 0.000 0.879 49 G HN 2.761 nan 8.290 nan 0.000 0.567 50 G N -1.729 107.076 108.800 0.009 0.000 2.338 50 G HA2 0.476 4.436 3.960 0.000 0.000 0.115 50 G HA3 0.476 4.436 3.960 0.000 0.000 0.115 50 G C 0.002 174.912 174.900 0.017 0.000 1.053 50 G CA 0.515 45.624 45.100 0.015 0.000 0.733 50 G HN 2.499 nan 8.290 nan 0.000 0.482 51 I N -4.196 116.385 120.570 0.018 0.000 2.763 51 I HA 0.652 4.822 4.170 0.000 0.000 0.292 51 I C 1.056 177.199 176.117 0.043 0.000 1.610 51 I CA -0.451 60.866 61.300 0.029 0.000 1.002 51 I CB 1.189 39.207 38.000 0.031 0.000 1.416 51 I HN 1.676 nan 8.210 nan 0.000 0.479 52 G N 4.191 113.022 108.800 0.052 0.000 2.661 52 G HA2 -0.317 3.643 3.960 0.000 0.000 0.327 52 G HA3 -0.317 3.643 3.960 0.000 0.000 0.327 52 G C 0.149 175.096 174.900 0.079 0.000 1.320 52 G CA 0.904 46.045 45.100 0.069 0.000 0.997 52 G HN 0.907 nan 8.290 nan 0.000 0.543 53 N N 0.704 119.477 118.700 0.121 0.000 2.714 53 N HA 0.298 5.038 4.740 0.000 0.000 0.298 53 N C -0.403 175.217 175.510 0.184 0.000 1.298 53 N CA -0.055 53.083 53.050 0.147 0.000 1.007 53 N CB 0.589 39.174 38.487 0.164 0.000 1.318 53 N HN 0.387 nan 8.380 nan 0.000 0.516 54 L N 1.673 122.935 121.223 0.066 0.000 2.283 54 L HA 0.507 4.847 4.340 0.000 0.000 0.281 54 L C -2.409 174.439 176.870 -0.037 0.000 1.033 54 L CA -1.844 52.954 54.840 -0.070 0.000 0.848 54 L CB 0.899 42.878 42.059 -0.133 0.000 1.226 54 L HN -0.082 nan 8.230 nan 0.000 0.429 55 P HA 0.025 nan 4.420 nan 0.000 0.267 55 P C -0.416 176.882 177.300 -0.004 0.000 1.195 55 P CA 0.535 63.634 63.100 -0.002 0.000 0.773 55 P CB 0.376 32.081 31.700 0.008 0.000 0.837 56 I N 1.746 122.315 120.570 -0.002 0.000 2.682 56 I HA 0.232 4.402 4.170 0.000 0.000 0.302 56 I C 0.705 176.806 176.117 -0.026 0.000 1.180 56 I CA -0.362 60.944 61.300 0.008 0.000 1.146 56 I CB -0.268 37.737 38.000 0.008 0.000 1.756 56 I HN 0.134 nan 8.210 nan 0.000 0.559 57 R N 1.851 122.323 120.500 -0.047 0.000 2.491 57 R HA 0.207 4.547 4.340 0.000 0.000 0.283 57 R C -0.192 175.866 176.300 -0.404 0.000 1.072 57 R CA -0.150 55.784 56.100 -0.276 0.000 1.048 57 R CB 0.452 30.514 30.300 -0.397 0.000 0.983 57 R HN 0.303 nan 8.270 nan 0.000 0.450 58 N N 1.234 119.608 118.700 -0.543 0.000 2.466 58 N HA 0.421 5.161 4.740 0.000 0.000 0.294 58 N C -1.533 173.590 175.510 -0.644 0.000 1.129 58 N CA -0.374 52.464 53.050 -0.354 0.000 0.931 58 N CB 0.909 39.336 38.487 -0.100 0.000 1.193 58 N HN 0.290 nan 8.380 nan 0.000 0.500 59 W N 0.369 121.795 121.300 0.210 0.000 2.950 59 W HA 0.572 5.232 4.660 0.000 0.000 0.340 59 W C -0.117 176.556 176.519 0.257 0.000 1.139 59 W CA -0.615 56.837 57.345 0.177 0.000 1.188 59 W CB 1.053 30.555 29.460 0.071 0.000 1.426 59 W HN 0.204 nan 8.180 nan 0.000 0.531 60 N N 0.384 119.325 118.700 0.403 0.000 2.525 60 N HA 0.621 5.361 4.740 0.000 0.000 0.270 60 N C -2.061 173.576 175.510 0.212 0.000 1.321 60 N CA -0.623 52.667 53.050 0.401 0.000 0.797 60 N CB 2.122 40.756 38.487 0.244 0.000 1.529 60 N HN 0.241 nan 8.380 nan 0.000 0.491 61 F N 0.176 120.266 119.950 0.233 0.000 2.578 61 F HA 0.409 4.936 4.527 0.000 0.000 0.311 61 F C -0.038 175.920 175.800 0.265 0.000 1.094 61 F CA -0.800 57.385 58.000 0.309 0.000 0.923 61 F CB 1.794 40.881 39.000 0.144 0.000 1.230 61 F HN 0.209 nan 8.300 nan 0.000 0.450 62 D N 2.918 123.627 120.400 0.515 0.000 2.950 62 D HA 0.129 4.769 4.640 0.000 0.000 0.212 62 D C -1.904 174.348 176.300 -0.081 0.000 1.398 62 D CA 0.131 54.229 54.000 0.162 0.000 1.198 62 D CB 0.043 40.828 40.800 -0.024 0.000 1.369 62 D HN 0.184 nan 8.370 nan 0.000 0.624 63 F N 0.275 120.267 119.950 0.069 0.000 2.546 63 F HA 0.646 5.173 4.527 0.000 0.000 0.320 63 F C 1.320 177.139 175.800 0.030 0.000 1.076 63 F CA -0.676 57.352 58.000 0.046 0.000 0.928 63 F CB 1.850 40.901 39.000 0.085 0.000 1.189 63 F HN 0.067 nan 8.300 nan 0.000 0.465 64 G N 2.142 111.025 108.800 0.138 0.000 2.527 64 G HA2 0.416 4.376 3.960 0.000 0.000 0.248 64 G HA3 0.416 4.376 3.960 0.000 0.000 0.248 64 G C 0.312 175.288 174.900 0.127 0.000 1.231 64 G CA -0.494 44.662 45.100 0.094 0.000 0.838 64 G HN 0.604 nan 8.290 nan 0.000 0.570 65 L N -0.246 121.032 121.223 0.092 0.000 2.498 65 L HA 0.320 4.660 4.340 0.000 0.000 0.159 65 L C 0.628 177.582 176.870 0.139 0.000 0.961 65 L CA -0.211 54.688 54.840 0.098 0.000 1.333 65 L CB -0.040 42.061 42.059 0.070 0.000 1.855 65 L HN 0.207 nan 8.230 nan 0.000 0.451 66 L N 0.455 121.776 121.223 0.163 0.000 2.529 66 L HA 0.270 4.610 4.340 0.000 0.000 0.260 66 L C -0.188 176.825 176.870 0.239 0.000 0.997 66 L CA -0.443 54.528 54.840 0.217 0.000 0.885 66 L CB 1.218 43.428 42.059 0.253 0.000 1.185 66 L HN 0.660 nan 8.230 nan 0.000 0.442 67 G N 0.907 109.833 108.800 0.211 0.000 2.280 67 G HA2 -0.171 3.789 3.960 0.000 0.000 0.273 67 G HA3 -0.171 3.789 3.960 0.000 0.000 0.273 67 G C 0.948 175.850 174.900 0.004 0.000 0.778 67 G CA 0.739 45.896 45.100 0.095 0.000 1.067 67 G HN 0.657 nan 8.290 nan 0.000 0.325 68 T N 1.396 115.923 114.554 -0.046 0.000 3.219 68 T HA 0.041 4.391 4.350 0.000 0.000 0.249 68 T C 2.336 176.766 174.700 -0.451 0.000 1.099 68 T CA 1.192 63.186 62.100 -0.177 0.000 0.988 68 T CB -0.375 68.503 68.868 0.016 0.000 0.999 68 T HN 0.742 nan 8.240 nan 0.000 0.550 69 T N 0.984 115.342 114.554 -0.327 0.000 2.542 69 T HA 0.084 4.434 4.350 0.000 0.000 0.257 69 T C 1.121 175.577 174.700 -0.406 0.000 1.111 69 T CA 0.226 62.144 62.100 -0.304 0.000 1.203 69 T CB -0.971 67.786 68.868 -0.185 0.000 0.866 69 T HN 0.343 nan 8.240 nan 0.000 0.399 70 L N 1.106 122.103 121.223 -0.378 0.000 2.587 70 L HA -0.051 4.289 4.340 0.000 0.000 0.315 70 L C 1.585 178.257 176.870 -0.330 0.000 1.288 70 L CA 0.015 54.656 54.840 -0.330 0.000 0.849 70 L CB 0.079 41.927 42.059 -0.352 0.000 1.080 70 L HN 0.290 nan 8.230 nan 0.000 0.541 71 L N 0.974 122.094 121.223 -0.171 0.000 2.425 71 L HA 0.247 4.587 4.340 0.000 0.000 0.215 71 L C -0.034 176.831 176.870 -0.008 0.000 1.065 71 L CA 0.945 55.746 54.840 -0.065 0.000 0.842 71 L CB 0.066 42.102 42.059 -0.039 0.000 1.033 71 L HN 0.650 nan 8.230 nan 0.000 0.474 72 N N -0.403 118.269 118.700 -0.046 0.000 2.410 72 N HA 0.450 5.190 4.740 0.000 0.000 0.287 72 N C -1.421 174.058 175.510 -0.053 0.000 1.044 72 N CA -0.422 52.617 53.050 -0.019 0.000 0.881 72 N CB 1.639 40.119 38.487 -0.011 0.000 1.405 72 N HN -0.095 nan 8.380 nan 0.000 0.490 73 L N 1.538 122.743 121.223 -0.029 0.000 2.462 73 L HA 0.226 4.566 4.340 0.000 0.000 0.272 73 L C 0.346 177.229 176.870 0.022 0.000 1.166 73 L CA -0.231 54.590 54.840 -0.032 0.000 0.880 73 L CB -0.070 42.042 42.059 0.089 0.000 1.142 73 L HN 0.584 nan 8.230 nan 0.000 0.473 74 D N 2.915 123.332 120.400 0.028 0.000 2.175 74 D HA 0.278 4.918 4.640 0.000 0.000 0.248 74 D C 0.810 177.167 176.300 0.095 0.000 1.047 74 D CA -0.215 53.813 54.000 0.047 0.000 0.883 74 D CB 2.084 42.899 40.800 0.025 0.000 1.180 74 D HN 0.523 nan 8.370 nan 0.000 0.438 75 A N 3.654 126.512 122.820 0.064 0.000 1.909 75 A HA -0.416 3.904 4.320 0.000 0.000 0.221 75 A C 1.949 179.576 177.584 0.071 0.000 1.223 75 A CA 2.680 54.752 52.037 0.059 0.000 0.658 75 A CB -1.415 17.606 19.000 0.035 0.000 0.831 75 A HN 0.817 nan 8.150 nan 0.000 0.462 76 N N -1.917 116.826 118.700 0.070 0.000 2.184 76 N HA -0.248 4.492 4.740 0.000 0.000 0.190 76 N C 1.488 177.062 175.510 0.107 0.000 1.011 76 N CA 2.162 55.254 53.050 0.070 0.000 0.867 76 N CB -0.444 38.081 38.487 0.063 0.000 0.993 76 N HN 0.603 nan 8.380 nan 0.000 0.433 77 Y N 0.248 120.546 120.300 -0.003 0.000 2.200 77 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 77 Y C 2.059 177.955 175.900 -0.006 0.000 1.137 77 Y CA 1.251 59.349 58.100 -0.004 0.000 1.163 77 Y CB -0.556 37.901 38.460 -0.004 0.000 0.988 77 Y HN -0.044 nan 8.280 nan 0.000 0.518 78 V N 0.484 120.406 119.914 0.014 0.000 2.214 78 V HA -0.325 3.795 4.120 0.000 0.000 0.244 78 V C 2.383 178.411 176.094 -0.111 0.000 1.045 78 V CA 2.265 64.516 62.300 -0.081 0.000 0.993 78 V CB -0.894 30.927 31.823 -0.004 0.000 0.633 78 V HN 0.286 nan 8.190 nan 0.000 0.449 79 E N 0.828 121.001 120.200 -0.046 0.000 2.164 79 E HA -0.283 4.067 4.350 0.000 0.000 0.206 79 E C 2.294 178.865 176.600 -0.048 0.000 1.032 79 E CA 2.422 58.801 56.400 -0.035 0.000 0.832 79 E CB -0.818 28.877 29.700 -0.009 0.000 0.742 79 E HN 0.873 nan 8.360 nan 0.000 0.460 80 T N -2.277 112.236 114.554 -0.067 0.000 3.113 80 T HA 0.220 4.570 4.350 0.000 0.000 0.263 80 T C 1.640 176.280 174.700 -0.100 0.000 1.143 80 T CA 0.950 63.013 62.100 -0.062 0.000 1.090 80 T CB 0.205 69.043 68.868 -0.049 0.000 0.922 80 T HN 0.178 nan 8.240 nan 0.000 0.521 81 A N 1.633 124.350 122.820 -0.172 0.000 1.938 81 A HA 0.367 4.687 4.320 0.000 0.000 0.207 81 A C 2.451 179.962 177.584 -0.122 0.000 1.292 81 A CA 0.092 52.006 52.037 -0.205 0.000 0.700 81 A CB -0.296 18.478 19.000 -0.377 0.000 0.947 81 A HN 0.331 nan 8.150 nan 0.000 0.476 82 R N 0.421 120.859 120.500 -0.103 0.000 2.117 82 R HA -0.171 4.169 4.340 0.000 0.000 0.243 82 R C 2.034 178.336 176.300 0.004 0.000 1.143 82 R CA 1.543 57.612 56.100 -0.053 0.000 0.968 82 R CB -0.323 29.956 30.300 -0.036 0.000 0.863 82 R HN 0.626 nan 8.270 nan 0.000 0.444 83 N N -0.031 118.679 118.700 0.017 0.000 2.364 83 N HA -0.111 4.629 4.740 0.000 0.000 0.183 83 N C 0.777 176.362 175.510 0.125 0.000 1.022 83 N CA 1.385 54.475 53.050 0.066 0.000 0.883 83 N CB 0.166 38.684 38.487 0.052 0.000 0.965 83 N HN 0.150 nan 8.380 nan 0.000 0.438 84 T N 0.372 114.989 114.554 0.105 0.000 3.051 84 T HA 0.232 4.582 4.350 0.000 0.000 0.255 84 T C 1.955 176.713 174.700 0.097 0.000 1.085 84 T CA -0.031 62.157 62.100 0.147 0.000 1.109 84 T CB 0.455 69.405 68.868 0.136 0.000 0.921 84 T HN 0.179 nan 8.240 nan 0.000 0.488 85 I N 1.249 121.843 120.570 0.040 0.000 2.333 85 I HA -0.064 4.106 4.170 0.000 0.000 0.246 85 I C 1.834 178.065 176.117 0.190 0.000 1.106 85 I CA 0.902 62.225 61.300 0.038 0.000 1.411 85 I CB -0.260 37.713 38.000 -0.045 0.000 1.082 85 I HN 0.061 nan 8.210 nan 0.000 0.420 86 D N 0.213 120.711 120.400 0.164 0.000 2.411 86 D HA -0.209 4.431 4.640 0.000 0.000 0.226 86 D C 1.526 177.993 176.300 0.279 0.000 0.988 86 D CA 1.163 55.273 54.000 0.184 0.000 0.938 86 D CB 0.022 40.907 40.800 0.142 0.000 0.883 86 D HN 0.409 nan 8.370 nan 0.000 0.525 87 Y N -0.743 119.671 120.300 0.190 0.000 2.479 87 Y HA 0.036 4.586 4.550 0.000 0.000 0.283 87 Y C 1.567 177.507 175.900 0.067 0.000 1.109 87 Y CA 0.373 58.553 58.100 0.134 0.000 1.239 87 Y CB -0.067 38.417 38.460 0.040 0.000 1.108 87 Y HN -0.211 nan 8.280 nan 0.000 0.548 88 F N -1.023 118.927 119.950 0.001 0.000 2.234 88 F HA -0.089 4.438 4.527 0.000 0.000 0.296 88 F C 2.201 178.017 175.800 0.025 0.000 1.089 88 F CA 1.060 59.048 58.000 -0.020 0.000 1.343 88 F CB -1.002 38.006 39.000 0.013 0.000 1.040 88 F HN -0.173 nan 8.300 nan 0.000 0.498 89 V N 0.202 120.240 119.914 0.207 0.000 2.222 89 V HA -0.335 3.785 4.120 0.000 0.000 0.240 89 V C 2.055 178.176 176.094 0.045 0.000 1.040 89 V CA 2.236 64.599 62.300 0.105 0.000 0.988 89 V CB -0.930 30.951 31.823 0.096 0.000 0.633 89 V HN 0.176 nan 8.190 nan 0.000 0.452 90 D N -0.927 119.519 120.400 0.078 0.000 2.369 90 D HA -0.229 4.411 4.640 0.000 0.000 0.213 90 D C 1.542 177.841 176.300 -0.003 0.000 0.982 90 D CA 1.130 55.188 54.000 0.095 0.000 0.931 90 D CB -0.117 40.799 40.800 0.194 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.103 119.599 119.950 -0.414 0.000 2.135 91 F HA -0.016 4.511 4.527 0.000 0.000 0.280 91 F C 2.234 177.656 175.800 -0.630 0.000 1.109 91 F CA 0.757 58.169 58.000 -0.980 0.000 1.163 91 F CB -0.828 37.531 39.000 -1.070 0.000 1.062 91 F HN -0.134 nan 8.300 nan 0.000 0.496 92 V N 1.184 120.789 119.914 -0.515 0.000 2.311 92 V HA -0.410 3.710 4.120 0.000 0.000 0.256 92 V C 2.165 178.023 176.094 -0.393 0.000 1.077 92 V CA 2.379 64.395 62.300 -0.474 0.000 1.067 92 V CB -1.094 30.643 31.823 -0.144 0.000 0.659 92 V HN 0.451 nan 8.190 nan 0.000 0.451 93 D N 0.513 120.765 120.400 -0.247 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 1.998 178.179 176.300 -0.198 0.000 0.995 93 D CA 1.750 55.663 54.000 -0.146 0.000 0.834 93 D CB -0.418 40.351 40.800 -0.052 0.000 0.967 93 D HN 0.389 nan 8.370 nan 0.000 0.446 94 N N -0.540 118.016 118.700 -0.240 0.000 2.513 94 N HA -0.108 4.632 4.740 0.000 0.000 0.187 94 N C 1.613 176.925 175.510 -0.330 0.000 1.056 94 N CA 0.429 53.361 53.050 -0.197 0.000 0.907 94 N CB 0.320 38.831 38.487 0.040 0.000 0.954 94 N HN 0.189 nan 8.380 nan 0.000 0.445 95 V N -0.224 119.373 119.914 -0.528 0.000 2.436 95 V HA -0.112 4.008 4.120 0.000 0.000 0.240 95 V C 2.497 178.436 176.094 -0.258 0.000 1.040 95 V CA 0.699 62.704 62.300 -0.491 0.000 1.052 95 V CB -0.560 30.831 31.823 -0.719 0.000 0.707 95 V HN 0.281 nan 8.190 nan 0.000 0.469 96 C N 0.675 119.843 119.300 -0.220 0.000 2.386 96 C HA -0.270 4.190 4.460 0.000 0.000 0.279 96 C C 2.991 177.936 174.990 -0.076 0.000 1.208 96 C CA 1.845 60.794 59.018 -0.115 0.000 1.747 96 C CB -1.044 26.645 27.740 -0.085 0.000 2.046 96 C HN 0.526 nan 8.230 nan 0.000 0.453 97 M N 0.480 120.031 119.600 -0.082 0.000 2.116 97 M HA -0.248 4.232 4.480 0.000 0.000 0.255 97 M C 1.759 178.023 176.300 -0.060 0.000 1.075 97 M CA 2.384 57.649 55.300 -0.059 0.000 1.087 97 M CB -1.107 31.426 32.600 -0.113 0.000 1.340 97 M HN 0.451 nan 8.290 nan 0.000 0.402 98 D N 0.303 120.652 120.400 -0.086 0.000 2.149 98 D HA -0.199 4.441 4.640 0.000 0.000 0.198 98 D C 1.749 178.038 176.300 -0.018 0.000 0.990 98 D CA 1.304 55.271 54.000 -0.054 0.000 0.839 98 D CB 0.066 40.833 40.800 -0.055 0.000 0.948 98 D HN 0.335 nan 8.370 nan 0.000 0.460 99 E N -1.093 119.097 120.200 -0.017 0.000 2.463 99 E HA 0.167 4.517 4.350 0.000 0.000 0.193 99 E C 0.722 177.352 176.600 0.051 0.000 1.041 99 E CA 0.021 56.428 56.400 0.013 0.000 0.879 99 E CB -0.063 29.636 29.700 -0.003 0.000 0.997 99 E HN 0.269 nan 8.360 nan 0.000 0.478 100 M N 0.376 120.007 119.600 0.052 0.000 2.738 100 M HA 0.131 4.611 4.480 0.000 0.000 0.295 100 M C 0.211 176.586 176.300 0.125 0.000 1.266 100 M CA -0.087 55.271 55.300 0.097 0.000 0.985 100 M CB 0.742 33.389 32.600 0.078 0.000 1.365 100 M HN 0.172 nan 8.290 nan 0.000 0.492 101 V N -4.352 115.633 119.914 0.119 0.000 3.154 101 V HA 0.266 4.386 4.120 0.000 0.000 0.221 101 V C 0.670 176.838 176.094 0.123 0.000 1.504 101 V CA -0.532 61.849 62.300 0.135 0.000 1.243 101 V CB -0.108 31.775 31.823 0.099 0.000 1.115 101 V HN 0.245 nan 8.190 nan 0.000 0.481 102 R N 3.013 123.562 120.500 0.082 0.000 2.623 102 R HA 0.452 4.792 4.340 0.000 0.000 0.271 102 R C -0.289 176.041 176.300 0.050 0.000 1.043 102 R CA 0.655 56.789 56.100 0.056 0.000 1.083 102 R CB 0.208 30.529 30.300 0.036 0.000 0.974 102 R HN 0.762 nan 8.270 nan 0.000 0.436 103 E N 0.557 120.764 120.200 0.011 0.000 2.367 103 E HA 0.436 4.786 4.350 0.000 0.000 0.273 103 E C -1.310 175.259 176.600 -0.052 0.000 0.903 103 E CA -0.969 55.402 56.400 -0.049 0.000 0.764 103 E CB 2.287 31.910 29.700 -0.128 0.000 1.252 103 E HN 0.330 nan 8.360 nan 0.000 0.446 104 S N 0.685 116.344 115.700 -0.069 0.000 2.619 104 S HA 0.074 4.544 4.470 0.000 0.000 0.280 104 S C 0.404 174.964 174.600 -0.066 0.000 1.150 104 S CA -0.455 57.715 58.200 -0.051 0.000 0.978 104 S CB 1.483 64.668 63.200 -0.024 0.000 1.041 104 S HN 0.556 nan 8.310 nan 0.000 0.485 105 Q N 3.096 122.860 119.800 -0.060 0.000 2.061 105 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 105 Q C 2.089 178.059 176.000 -0.049 0.000 0.984 105 Q CA 1.476 57.242 55.803 -0.061 0.000 0.846 105 Q CB -0.160 28.549 28.738 -0.047 0.000 0.902 105 Q HN 0.724 nan 8.270 nan 0.000 0.421 106 R N 0.825 121.303 120.500 -0.035 0.000 2.124 106 R HA -0.045 4.295 4.340 0.000 0.000 0.215 106 R C 0.603 176.888 176.300 -0.026 0.000 1.145 106 R CA 1.038 57.121 56.100 -0.028 0.000 0.898 106 R CB -1.316 28.972 30.300 -0.020 0.000 0.790 106 R HN 0.053 nan 8.270 nan 0.000 0.458 107 N N 1.049 119.739 118.700 -0.016 0.000 3.324 107 N HA 0.216 4.956 4.740 0.000 0.000 0.302 107 N C 0.066 175.576 175.510 -0.000 0.000 1.360 107 N CA 0.204 53.251 53.050 -0.006 0.000 1.190 107 N CB 0.553 39.043 38.487 0.005 0.000 1.462 107 N HN 0.595 nan 8.380 nan 0.000 0.532 108 G N -0.208 108.582 108.800 -0.017 0.000 3.155 108 G HA2 -0.051 3.909 3.960 0.000 0.000 0.213 108 G HA3 -0.051 3.909 3.960 0.000 0.000 0.213 108 G C 1.141 176.051 174.900 0.017 0.000 1.196 108 G CA 0.129 45.218 45.100 -0.020 0.000 0.846 108 G HN 0.492 nan 8.290 nan 0.000 0.516 109 I N -1.129 119.465 120.570 0.040 0.000 3.939 109 I HA 0.603 4.773 4.170 0.000 0.000 0.313 109 I C 1.326 177.548 176.117 0.175 0.000 1.274 109 I CA -0.083 61.269 61.300 0.087 0.000 1.301 109 I CB 0.392 38.407 38.000 0.024 0.000 1.105 109 I HN 0.037 nan 8.210 nan 0.000 0.427 110 A N 1.363 124.258 122.820 0.126 0.000 2.257 110 A HA 0.738 5.058 4.320 0.000 0.000 0.290 110 A C -2.441 175.207 177.584 0.107 0.000 1.201 110 A CA -1.296 50.826 52.037 0.142 0.000 0.863 110 A CB -0.819 18.235 19.000 0.090 0.000 1.256 110 A HN 0.179 nan 8.150 nan 0.000 0.506 111 P HA 0.217 nan 4.420 nan 0.000 0.272 111 P C -0.152 177.162 177.300 0.023 0.000 1.223 111 P CA -0.028 63.093 63.100 0.035 0.000 0.784 111 P CB 0.765 32.470 31.700 0.008 0.000 0.923 112 Q N 0.147 119.956 119.800 0.015 0.000 2.618 112 Q HA 0.084 4.424 4.340 0.000 0.000 0.209 112 Q C 0.570 176.568 176.000 -0.002 0.000 0.797 112 Q CA 0.439 56.247 55.803 0.009 0.000 0.888 112 Q CB -1.122 27.626 28.738 0.017 0.000 1.244 112 Q HN 0.594 nan 8.270 nan 0.000 0.626 113 S N 2.437 118.135 115.700 -0.002 0.000 2.554 113 S HA -0.059 4.411 4.470 0.000 0.000 0.290 113 S C 0.480 175.067 174.600 -0.021 0.000 1.309 113 S CA 0.093 58.288 58.200 -0.007 0.000 1.047 113 S CB 0.458 63.654 63.200 -0.006 0.000 0.828 113 S HN 0.075 nan 8.310 nan 0.000 0.509 114 D N 1.931 122.318 120.400 -0.022 0.000 2.350 114 D HA 0.001 4.641 4.640 0.000 0.000 0.216 114 D C 1.657 177.913 176.300 -0.073 0.000 0.968 114 D CA 0.951 54.921 54.000 -0.050 0.000 0.894 114 D CB -0.218 40.558 40.800 -0.040 0.000 0.909 114 D HN 0.575 nan 8.370 nan 0.000 0.520 115 S N 0.129 115.820 115.700 -0.015 0.000 2.371 115 S HA -0.019 4.451 4.470 0.000 0.000 0.219 115 S C 1.728 176.361 174.600 0.055 0.000 1.040 115 S CA 0.023 58.260 58.200 0.061 0.000 0.958 115 S CB 0.058 63.310 63.200 0.086 0.000 0.860 115 S HN 0.141 nan 8.310 nan 0.000 0.487 116 L N 2.064 123.286 121.223 -0.001 0.000 2.095 116 L HA 0.231 4.571 4.340 0.000 0.000 0.204 116 L C 2.167 178.996 176.870 -0.068 0.000 1.080 116 L CA 1.467 56.290 54.840 -0.029 0.000 0.759 116 L CB -0.589 41.449 42.059 -0.035 0.000 0.914 116 L HN 0.032 nan 8.230 nan 0.000 0.439 117 R N 0.197 120.659 120.500 -0.064 0.000 2.185 117 R HA -0.231 4.109 4.340 0.000 0.000 0.247 117 R C 2.201 178.425 176.300 -0.126 0.000 1.159 117 R CA 1.775 57.831 56.100 -0.074 0.000 0.988 117 R CB -0.392 29.873 30.300 -0.058 0.000 0.871 117 R HN 0.415 nan 8.270 nan 0.000 0.458 118 K N -0.704 119.590 120.400 -0.176 0.000 2.361 118 K HA 0.086 4.406 4.320 0.000 0.000 0.196 118 K C 1.548 177.844 176.600 -0.508 0.000 1.039 118 K CA 0.380 56.492 56.287 -0.292 0.000 1.001 118 K CB 0.203 32.491 32.500 -0.354 0.000 0.795 118 K HN 0.189 nan 8.250 nan 0.000 0.495 119 L N 0.410 121.419 121.223 -0.357 0.000 2.131 119 L HA -0.081 4.259 4.340 0.000 0.000 0.206 119 L C 2.228 178.922 176.870 -0.294 0.000 1.087 119 L CA 1.077 55.662 54.840 -0.424 0.000 0.767 119 L CB -0.470 41.509 42.059 -0.134 0.000 0.917 119 L HN 0.177 nan 8.230 nan 0.000 0.441 120 S N 0.276 115.877 115.700 -0.165 0.000 2.537 120 S HA -0.025 4.445 4.470 0.000 0.000 0.240 120 S C 1.337 175.901 174.600 -0.059 0.000 0.981 120 S CA 0.187 58.344 58.200 -0.071 0.000 0.948 120 S CB -1.243 61.935 63.200 -0.036 0.000 0.759 120 S HN 0.342 nan 8.310 nan 0.000 0.531 121 G N 1.115 109.824 108.800 -0.151 0.000 2.670 121 G HA2 0.262 4.222 3.960 0.000 0.000 0.233 121 G HA3 0.262 4.222 3.960 0.000 0.000 0.233 121 G C 0.562 175.516 174.900 0.089 0.000 1.251 121 G CA -0.086 44.979 45.100 -0.057 0.000 0.849 121 G HN 0.331 nan 8.290 nan 0.000 0.588 122 L N 0.646 121.943 121.223 0.123 0.000 2.044 122 L HA 0.043 4.383 4.340 0.000 0.000 0.205 122 L C 2.901 179.885 176.870 0.191 0.000 1.075 122 L CA 2.124 57.045 54.840 0.135 0.000 0.747 122 L CB -0.411 41.702 42.059 0.091 0.000 0.903 122 L HN 0.772 nan 8.230 nan 0.000 0.435 123 K N -1.784 118.759 120.400 0.238 0.000 2.520 123 K HA -0.176 4.144 4.320 0.000 0.000 0.197 123 K C 1.367 178.023 176.600 0.094 0.000 1.043 123 K CA 1.486 57.867 56.287 0.158 0.000 0.944 123 K CB -0.502 32.071 32.500 0.121 0.000 0.770 123 K HN 0.258 nan 8.250 nan 0.000 0.480 124 F N 1.458 121.418 119.950 0.016 0.000 2.559 124 F HA 0.217 4.744 4.527 0.000 0.000 0.286 124 F C 1.823 177.631 175.800 0.013 0.000 1.108 124 F CA -0.029 57.977 58.000 0.010 0.000 1.436 124 F CB -0.011 39.003 39.000 0.023 0.000 1.130 124 F HN -0.200 nan 8.300 nan 0.000 0.584 125 K N 0.588 121.117 120.400 0.214 0.000 2.589 125 K HA -0.129 4.191 4.320 0.000 0.000 0.195 125 K C 1.292 177.945 176.600 0.089 0.000 1.042 125 K CA 0.492 56.860 56.287 0.136 0.000 0.940 125 K CB -0.176 32.391 32.500 0.112 0.000 0.776 125 K HN 0.120 nan 8.250 nan 0.000 0.487 126 R N 0.223 120.756 120.500 0.054 0.000 2.389 126 R HA -0.006 4.334 4.340 0.000 0.000 0.210 126 R C 0.853 177.156 176.300 0.006 0.000 1.157 126 R CA 0.455 56.563 56.100 0.014 0.000 1.169 126 R CB -0.045 30.237 30.300 -0.030 0.000 1.004 126 R HN 0.310 nan 8.270 nan 0.000 0.482 127 I N -1.992 118.604 120.570 0.044 0.000 4.033 127 I HA -0.008 4.162 4.170 0.000 0.000 0.296 127 I C 0.558 176.748 176.117 0.121 0.000 1.210 127 I CA -0.527 60.797 61.300 0.041 0.000 1.341 127 I CB -0.157 37.869 38.000 0.044 0.000 1.369 127 I HN -0.027 nan 8.210 nan 0.000 0.453 128 N N 3.012 121.813 118.700 0.169 0.000 1.989 128 N HA -0.116 4.624 4.740 0.000 0.000 0.288 128 N C -0.716 175.026 175.510 0.386 0.000 1.216 128 N CA 1.300 54.498 53.050 0.247 0.000 0.822 128 N CB 0.172 38.766 38.487 0.179 0.000 1.049 128 N HN 0.281 nan 8.380 nan 0.000 0.479 129 F N -0.404 119.616 119.950 0.117 0.000 2.940 129 F HA 0.164 4.691 4.527 0.000 0.000 0.334 129 F C -0.839 175.054 175.800 0.156 0.000 1.129 129 F CA -1.158 56.904 58.000 0.104 0.000 0.893 129 F CB 0.131 39.166 39.000 0.059 0.000 1.363 129 F HN 0.467 nan 8.300 nan 0.000 0.452 130 D N 2.434 122.533 120.400 -0.503 0.000 2.886 130 D HA -0.266 4.374 4.640 0.000 0.000 0.221 130 D C -0.407 175.841 176.300 -0.087 0.000 1.227 130 D CA 1.285 55.007 54.000 -0.463 0.000 0.746 130 D CB -0.832 39.445 40.800 -0.871 0.000 0.935 130 D HN 0.742 nan 8.370 nan 0.000 0.399 131 N N 0.148 118.864 118.700 0.026 0.000 3.259 131 N HA 0.065 4.805 4.740 0.000 0.000 0.308 131 N C 0.955 176.419 175.510 -0.077 0.000 1.334 131 N CA 0.187 53.224 53.050 -0.020 0.000 1.202 131 N CB 0.353 38.768 38.487 -0.120 0.000 1.485 131 N HN 0.224 nan 8.380 nan 0.000 0.549 132 S N -1.467 114.236 115.700 0.006 0.000 2.535 132 S HA -0.007 4.463 4.470 0.000 0.000 0.214 132 S C 0.935 175.536 174.600 0.002 0.000 0.980 132 S CA -0.536 57.656 58.200 -0.013 0.000 0.907 132 S CB 0.421 63.617 63.200 -0.007 0.000 0.790 132 S HN 0.168 nan 8.310 nan 0.000 0.510 133 S N 2.267 117.995 115.700 0.047 0.000 2.465 133 S HA 0.119 4.589 4.470 0.000 0.000 0.307 133 S C 1.166 175.781 174.600 0.026 0.000 1.187 133 S CA -0.301 57.947 58.200 0.081 0.000 1.141 133 S CB -0.219 63.125 63.200 0.240 0.000 1.108 133 S HN 0.571 nan 8.310 nan 0.000 0.525 134 E N 3.574 123.796 120.200 0.037 0.000 2.435 134 E HA -0.333 4.017 4.350 0.000 0.000 0.242 134 E C 0.519 177.068 176.600 -0.085 0.000 1.125 134 E CA 2.421 58.812 56.400 -0.016 0.000 1.067 134 E CB -0.252 29.481 29.700 0.055 0.000 0.903 134 E HN 0.940 nan 8.360 nan 0.000 0.466 135 Y N -0.692 119.566 120.300 -0.071 0.000 2.220 135 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 135 Y C 2.124 178.018 175.900 -0.011 0.000 1.129 135 Y CA 1.127 59.231 58.100 0.006 0.000 1.161 135 Y CB -0.319 38.216 38.460 0.124 0.000 0.997 135 Y HN 0.228 nan 8.280 nan 0.000 0.522 136 I N 0.424 120.983 120.570 -0.019 0.000 2.252 136 I HA -0.209 3.961 4.170 0.000 0.000 0.245 136 I C 2.284 178.340 176.117 -0.102 0.000 1.102 136 I CA 1.536 62.741 61.300 -0.158 0.000 1.385 136 I CB -0.737 36.805 38.000 -0.762 0.000 1.064 136 I HN 0.296 nan 8.210 nan 0.000 0.414 137 E N 0.320 120.420 120.200 -0.166 0.000 2.136 137 E HA -0.305 4.045 4.350 0.000 0.000 0.202 137 E C 1.697 178.216 176.600 -0.136 0.000 1.019 137 E CA 1.781 58.097 56.400 -0.141 0.000 0.819 137 E CB -0.166 29.444 29.700 -0.150 0.000 0.739 137 E HN 0.599 nan 8.360 nan 0.000 0.458 138 N N -0.239 118.339 118.700 -0.203 0.000 2.395 138 N HA -0.104 4.636 4.740 0.000 0.000 0.175 138 N C 1.453 176.925 175.510 -0.064 0.000 1.029 138 N CA 0.627 53.523 53.050 -0.257 0.000 0.897 138 N CB -0.316 37.750 38.487 -0.701 0.000 0.991 138 N HN 0.420 nan 8.380 nan 0.000 0.441 139 W N 3.170 124.417 121.300 -0.088 0.000 2.353 139 W HA -0.105 4.555 4.660 0.000 0.000 0.319 139 W C 1.575 178.080 176.519 -0.024 0.000 1.207 139 W CA 1.115 58.456 57.345 -0.008 0.000 1.291 139 W CB -0.714 28.753 29.460 0.011 0.000 1.159 139 W HN 0.020 nan 8.180 nan 0.000 0.478 140 N N 1.016 119.889 118.700 0.289 0.000 2.011 140 N HA -0.242 4.498 4.740 0.000 0.000 0.199 140 N C 1.985 177.487 175.510 -0.014 0.000 1.047 140 N CA 2.596 55.754 53.050 0.180 0.000 0.863 140 N CB -1.171 37.392 38.487 0.127 0.000 1.056 140 N HN 0.241 nan 8.380 nan 0.000 0.427 141 L N 1.173 122.371 121.223 -0.041 0.000 2.283 141 L HA -0.216 4.124 4.340 0.000 0.000 0.217 141 L C 2.563 179.373 176.870 -0.101 0.000 1.104 141 L CA 1.174 55.974 54.840 -0.067 0.000 0.772 141 L CB -0.399 41.613 42.059 -0.078 0.000 0.899 141 L HN 0.330 nan 8.230 nan 0.000 0.439 142 Q N 0.092 119.792 119.800 -0.167 0.000 2.204 142 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 142 Q C 1.889 177.745 176.000 -0.241 0.000 0.946 142 Q CA 0.935 56.609 55.803 -0.216 0.000 0.859 142 Q CB 0.002 28.560 28.738 -0.301 0.000 0.946 142 Q HN 0.474 nan 8.270 nan 0.000 0.474 143 N N 0.672 119.199 118.700 -0.287 0.000 2.331 143 N HA -0.068 4.672 4.740 0.000 0.000 0.180 143 N C 1.582 177.049 175.510 -0.072 0.000 1.019 143 N CA 0.624 53.564 53.050 -0.184 0.000 0.881 143 N CB 0.115 38.559 38.487 -0.073 0.000 0.972 143 N HN 0.211 nan 8.380 nan 0.000 0.435 144 R N 0.045 120.509 120.500 -0.059 0.000 2.173 144 R HA 0.202 4.542 4.340 0.000 0.000 0.208 144 R C -0.187 176.090 176.300 -0.039 0.000 1.035 144 R CA 0.126 56.209 56.100 -0.029 0.000 1.004 144 R CB 0.466 30.757 30.300 -0.015 0.000 0.917 144 R HN 0.029 nan 8.270 nan 0.000 0.462 145 R N 0.756 121.220 120.500 -0.060 0.000 2.064 145 R HA -0.082 4.258 4.340 0.000 0.000 0.372 145 R C -1.240 175.033 176.300 -0.045 0.000 1.052 145 R CA 0.225 56.292 56.100 -0.054 0.000 0.643 145 R CB -1.605 28.670 30.300 -0.041 0.000 2.186 145 R HN 0.372 nan 8.270 nan 0.000 0.470 146 Q N -0.140 119.630 119.800 -0.050 0.000 2.874 146 Q HA 0.269 4.609 4.340 0.000 0.000 0.303 146 Q C -0.779 175.197 176.000 -0.039 0.000 0.876 146 Q CA -1.066 54.713 55.803 -0.040 0.000 0.765 146 Q CB 1.921 30.637 28.738 -0.037 0.000 1.478 146 Q HN 0.350 nan 8.270 nan 0.000 0.434 147 R N 1.895 122.377 120.500 -0.030 0.000 2.435 147 R HA 0.044 4.384 4.340 0.000 0.000 0.325 147 R C 0.482 176.763 176.300 -0.030 0.000 1.149 147 R CA 0.716 56.803 56.100 -0.023 0.000 0.995 147 R CB -0.096 30.195 30.300 -0.015 0.000 1.008 147 R HN 0.743 nan 8.270 nan 0.000 0.470 148 T N 1.500 116.040 114.554 -0.023 0.000 5.474 148 T HA 0.216 4.566 4.350 0.000 0.000 0.228 148 T C 0.913 175.581 174.700 -0.053 0.000 0.839 148 T CA 0.228 62.301 62.100 -0.046 0.000 1.834 148 T CB -0.324 68.560 68.868 0.027 0.000 1.181 148 T HN 0.696 nan 8.240 nan 0.000 0.263 149 G N 0.373 109.190 108.800 0.029 0.000 3.226 149 G HA2 0.301 4.261 3.960 0.000 0.000 0.685 149 G HA3 0.301 4.261 3.960 0.000 0.000 0.685 149 G C -1.070 173.796 174.900 -0.058 0.000 1.207 149 G CA -0.988 44.168 45.100 0.093 0.000 0.877 149 G HN 0.589 nan 8.290 nan 0.000 0.585 150 F N 0.266 120.290 119.950 0.123 0.000 2.611 150 F HA 0.835 5.362 4.527 0.000 0.000 0.324 150 F C 0.746 176.701 175.800 0.259 0.000 1.061 150 F CA -0.911 57.157 58.000 0.112 0.000 0.954 150 F CB 2.394 41.470 39.000 0.127 0.000 1.301 150 F HN 0.430 nan 8.300 nan 0.000 0.482 151 T N 2.191 116.862 114.554 0.195 0.000 2.824 151 T HA 0.707 5.057 4.350 0.000 0.000 0.280 151 T C -1.048 173.665 174.700 0.021 0.000 0.995 151 T CA -0.242 61.986 62.100 0.213 0.000 1.009 151 T CB 0.698 69.615 68.868 0.082 0.000 0.955 151 T HN 0.222 nan 8.240 nan 0.000 0.452 152 F N 0.430 120.454 119.950 0.124 0.000 2.814 152 F HA 0.698 5.225 4.527 0.000 0.000 0.353 152 F C -0.083 175.817 175.800 0.166 0.000 1.177 152 F CA -1.107 56.968 58.000 0.125 0.000 1.036 152 F CB 1.172 40.224 39.000 0.087 0.000 1.455 152 F HN 0.579 nan 8.300 nan 0.000 0.520 153 H N -0.335 118.886 119.070 0.252 0.000 3.087 153 H HA 0.289 4.845 4.556 0.000 0.000 0.348 153 H C -0.856 174.545 175.328 0.122 0.000 1.092 153 H CA -1.669 54.462 56.048 0.138 0.000 1.285 153 H CB 1.417 31.227 29.762 0.080 0.000 1.875 153 H HN 0.513 nan 8.280 nan 0.000 0.512 154 K N 3.332 123.625 120.400 -0.179 0.000 3.264 154 K HA -0.138 4.182 4.320 0.000 0.000 0.267 154 K C -2.170 174.382 176.600 -0.080 0.000 0.886 154 K CA 0.659 56.828 56.287 -0.197 0.000 0.665 154 K CB -0.886 31.373 32.500 -0.403 0.000 1.447 154 K HN 0.538 nan 8.250 nan 0.000 0.464 155 P HA -0.155 nan 4.420 nan 0.000 0.273 155 P C -0.383 176.881 177.300 -0.060 0.000 1.237 155 P CA 0.338 63.433 63.100 -0.007 0.000 0.813 155 P CB 0.448 32.068 31.700 -0.134 0.000 0.930 156 N N 0.756 119.423 118.700 -0.054 0.000 2.904 156 N HA 0.148 4.888 4.740 0.000 0.000 0.257 156 N C 0.242 175.868 175.510 0.193 0.000 1.363 156 N CA -0.316 52.754 53.050 0.033 0.000 0.856 156 N CB -0.491 37.912 38.487 -0.140 0.000 1.166 156 N HN 0.183 nan 8.380 nan 0.000 0.499 157 I N 0.982 121.492 120.570 -0.100 0.000 3.265 157 I HA 0.352 4.522 4.170 0.000 0.000 0.282 157 I C -0.343 175.683 176.117 -0.153 0.000 1.207 157 I CA 0.457 61.633 61.300 -0.206 0.000 1.449 157 I CB 0.141 37.856 38.000 -0.475 0.000 1.121 157 I HN 0.136 nan 8.210 nan 0.000 0.442 158 F N 4.203 124.259 119.950 0.177 0.000 2.391 158 F HA 0.410 4.937 4.527 0.000 0.000 0.359 158 F C -1.898 173.997 175.800 0.158 0.000 1.122 158 F CA -2.562 55.526 58.000 0.145 0.000 1.120 158 F CB 0.237 39.328 39.000 0.151 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.728 176.738 177.300 0.277 0.000 1.218 159 P CA -0.107 63.111 63.100 0.197 0.000 0.780 159 P CB 0.534 32.287 31.700 0.088 0.000 0.901 160 Y N 2.016 122.425 120.300 0.181 0.000 2.717 160 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 160 Y C 0.356 176.366 175.900 0.184 0.000 1.217 160 Y CA 1.202 59.415 58.100 0.188 0.000 1.506 160 Y CB 0.290 38.841 38.460 0.152 0.000 1.268 160 Y HN 0.340 nan 8.280 nan 0.000 0.561 161 S N 5.107 120.574 115.700 -0.388 0.000 2.689 161 S HA 0.780 5.250 4.470 0.000 0.000 0.274 161 S C -1.586 172.836 174.600 -0.298 0.000 1.176 161 S CA -0.178 57.930 58.200 -0.153 0.000 1.014 161 S CB 0.260 63.570 63.200 0.184 0.000 1.071 161 S HN 1.104 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.956 122.820 -0.362 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.115 177.235 177.584 -0.391 0.000 1.200 162 A CA -0.434 51.394 52.037 -0.348 0.000 0.751 162 A CB 1.342 20.222 19.000 -0.201 0.000 1.161 162 A HN 0.959 nan 8.150 nan 0.000 0.459 163 S N 1.058 116.195 115.700 -0.938 0.000 2.800 163 S HA 0.925 5.395 4.470 0.000 0.000 0.293 163 S C -1.539 172.263 174.600 -1.330 0.000 1.209 163 S CA -0.260 57.393 58.200 -0.911 0.000 0.884 163 S CB 0.928 63.758 63.200 -0.616 0.000 1.244 163 S HN 1.645 nan 8.310 nan 0.000 0.540 164 F N -0.625 118.782 119.950 -0.904 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -1.000 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.636 57.058 58.000 -0.509 0.000 0.950 164 F CB 1.589 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.858 117.649 114.554 0.395 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.022 173.824 174.700 0.243 0.000 0.985 165 T CA -0.461 61.801 62.100 0.270 0.000 1.008 165 T CB 1.193 70.230 68.868 0.282 0.000 1.005 165 T HN 0.646 nan 8.240 nan 0.000 0.444 166 L N 4.054 125.400 121.223 0.205 0.000 2.268 166 L HA 0.376 4.716 4.340 0.000 0.000 0.289 166 L C 1.191 178.041 176.870 -0.033 0.000 1.064 166 L CA -0.656 54.212 54.840 0.047 0.000 0.824 166 L CB 0.501 42.551 42.059 -0.015 0.000 1.202 166 L HN 0.629 nan 8.230 nan 0.000 0.433 167 N N 2.606 121.259 118.700 -0.078 0.000 2.416 167 N HA -0.014 4.726 4.740 0.000 0.000 0.177 167 N C 0.517 175.967 175.510 -0.100 0.000 1.036 167 N CA 0.663 53.663 53.050 -0.083 0.000 0.901 167 N CB 0.483 38.913 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.040 121.465 120.500 -0.125 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.396 174.791 176.300 -0.187 0.000 1.046 168 R CA -0.177 55.845 56.100 -0.130 0.000 0.914 168 R CB 1.269 31.504 30.300 -0.109 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.082 118.660 115.700 -0.204 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.539 172.885 174.600 -0.293 0.000 1.161 169 S CA -0.889 57.119 58.200 -0.320 0.000 0.820 169 S CB 2.404 65.376 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.962 118.596 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.728 176.000 -0.388 0.000 1.007 170 Q CA -1.748 53.885 55.803 -0.283 0.000 0.801 170 Q CB 0.210 28.852 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.226 nan 4.420 nan 0.000 0.217 171 P C 1.132 178.477 177.300 0.075 0.000 1.158 171 P CA 3.341 66.407 63.100 -0.057 0.000 0.887 171 P CB -0.050 31.649 31.700 -0.001 0.000 0.792 172 A N -1.770 121.074 122.820 0.039 0.000 2.121 172 A HA -0.137 4.183 4.320 0.000 0.000 0.218 172 A C 0.348 178.069 177.584 0.229 0.000 1.154 172 A CA 0.969 53.084 52.037 0.130 0.000 0.679 172 A CB -1.501 17.547 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.531 118.534 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.168 175.523 175.328 0.046 0.000 1.176 173 H CA 0.941 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.183 28.562 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.177 119.300 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.330 176.826 176.300 0.326 0.000 1.114 174 D CA 0.064 54.221 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.197 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.512 119.262 118.700 0.083 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.481 173.904 175.510 -0.207 0.000 1.466 175 N CA -0.300 52.840 53.050 0.150 0.000 0.751 175 N CB 0.177 38.843 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.433 121.192 121.223 -0.774 0.000 2.387 176 L HA 0.674 5.014 4.340 0.000 0.000 0.266 176 L C 0.128 176.837 176.870 -0.268 0.000 1.059 176 L CA -0.668 53.790 54.840 -0.636 0.000 0.801 176 L CB 1.416 42.927 42.059 -0.913 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.048 120.558 119.600 -0.151 0.000 2.322 177 M HA 0.637 5.117 4.480 0.000 0.000 0.285 177 M C -0.893 175.209 176.300 -0.331 0.000 1.119 177 M CA -0.084 55.138 55.300 -0.130 0.000 0.953 177 M CB 1.768 34.324 32.600 -0.074 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.261 110.602 108.800 -0.765 0.000 2.360 178 G HA2 0.484 4.444 3.960 0.000 0.000 0.276 178 G HA3 0.484 4.444 3.960 0.000 0.000 0.276 178 G C -1.446 172.853 174.900 -1.001 0.000 1.256 178 G CA 0.123 44.832 45.100 -0.652 0.000 0.890 178 G HN 0.918 nan 8.290 nan 0.000 0.486 179 T N -2.000 112.317 114.554 -0.396 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.241 174.582 174.700 0.206 0.000 1.108 179 T CA -0.372 61.648 62.100 -0.133 0.000 1.004 179 T CB 1.860 70.786 68.868 0.096 0.000 1.159 179 T HN 1.524 nan 8.240 nan 0.000 0.499 180 M N 0.606 120.235 119.600 0.049 0.000 2.501 180 M HA 0.915 5.395 4.480 0.000 0.000 0.293 180 M C -1.953 174.011 176.300 -0.558 0.000 1.192 180 M CA -0.861 54.226 55.300 -0.355 0.000 0.886 180 M CB 2.244 34.481 32.600 -0.605 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.944 122.935 121.300 -0.516 0.000 2.988 181 W HA 0.808 5.468 4.660 0.000 0.000 0.355 181 W C -2.823 173.771 176.519 0.124 0.000 1.233 181 W CA -1.139 56.058 57.345 -0.247 0.000 1.176 181 W CB 1.003 30.241 29.460 -0.369 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.377 124.883 121.223 0.471 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.890 175.125 176.870 0.241 0.000 0.971 182 L CA -0.641 54.360 54.840 0.267 0.000 0.857 182 L CB 1.305 43.487 42.059 0.204 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.868 123.689 118.700 0.203 0.000 2.424 183 N HA 0.864 5.604 4.740 0.000 0.000 0.271 183 N C -1.023 174.588 175.510 0.169 0.000 0.985 183 N CA -0.260 52.853 53.050 0.105 0.000 0.921 183 N CB 2.109 40.597 38.487 0.002 0.000 1.149 183 N HN 0.768 nan 8.380 nan 0.000 0.492 184 A N 0.610 123.614 122.820 0.306 0.000 2.512 184 A HA 0.728 5.048 4.320 0.000 0.000 0.294 184 A C 0.686 178.509 177.584 0.398 0.000 1.054 184 A CA -0.029 52.230 52.037 0.370 0.000 0.756 184 A CB 0.616 19.829 19.000 0.356 0.000 1.293 184 A HN 0.826 nan 8.150 nan 0.000 0.395 185 G N 1.884 110.907 108.800 0.371 0.000 2.601 185 G HA2 -0.185 3.775 3.960 0.000 0.000 0.306 185 G HA3 -0.185 3.775 3.960 0.000 0.000 0.306 185 G C 1.274 176.267 174.900 0.155 0.000 1.172 185 G CA 1.324 46.567 45.100 0.237 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.362 116.155 115.700 0.155 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.306 175.125 174.600 0.365 0.000 0.994 186 S CA 1.033 59.302 58.200 0.114 0.000 0.956 186 S CB 0.873 64.101 63.200 0.047 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.649 121.117 120.200 0.447 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.534 175.239 176.600 0.287 0.000 0.892 187 E CA -0.928 55.683 56.400 0.351 0.000 0.775 187 E CB 1.503 31.330 29.700 0.212 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.761 123.432 120.570 0.169 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.743 175.431 176.117 0.094 0.000 1.056 188 I CA -0.594 60.746 61.300 0.066 0.000 1.057 188 I CB 2.101 40.084 38.000 -0.028 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.711 124.587 119.800 0.127 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.591 174.544 176.000 0.224 0.000 1.048 189 Q CA -0.643 55.243 55.803 0.137 0.000 0.792 189 Q CB 3.715 32.511 28.738 0.097 0.000 1.280 189 Q HN 0.472 nan 8.270 nan 0.000 0.441 190 V N 1.113 121.078 119.914 0.086 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.790 174.290 176.094 -0.023 0.000 1.099 190 V CA -0.344 61.945 62.300 -0.019 0.000 0.920 190 V CB 1.914 33.551 31.823 -0.310 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.134 126.962 122.820 0.014 0.000 2.386 191 A HA 0.962 5.282 4.320 0.000 0.000 0.311 191 A C -0.073 177.502 177.584 -0.016 0.000 1.068 191 A CA -0.144 51.924 52.037 0.052 0.000 0.743 191 A CB 1.874 20.989 19.000 0.192 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.720 109.411 108.800 -0.182 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.728 173.709 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.837 45.100 -1.305 0.000 0.922 192 G HN 1.002 nan 8.290 nan 0.000 0.467 193 F N 0.541 120.270 119.950 -0.368 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.040 174.967 175.800 0.345 0.000 1.076 193 F CA -1.819 56.266 58.000 0.142 0.000 0.921 193 F CB 2.779 41.964 39.000 0.308 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.948 122.678 120.400 0.551 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.131 176.415 176.300 0.409 0.000 1.336 194 D CA -0.506 53.724 54.000 0.383 0.000 0.976 194 D CB 0.440 41.377 40.800 0.230 0.000 1.257 194 D HN 0.701 nan 8.370 nan 0.000 0.570 195 Y N 1.507 121.905 120.300 0.164 0.000 2.256 195 Y HA -0.237 4.313 4.550 0.000 0.000 0.288 195 Y C 2.455 178.218 175.900 -0.228 0.000 1.155 195 Y CA 1.076 59.252 58.100 0.126 0.000 1.203 195 Y CB 0.255 38.790 38.460 0.125 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.157 114.388 115.700 -0.257 0.000 2.603 196 S HA -0.095 4.375 4.470 0.000 0.000 0.220 196 S C 1.094 175.424 174.600 -0.452 0.000 0.967 196 S CA 0.190 57.895 58.200 -0.826 0.000 0.920 196 S CB -0.615 62.374 63.200 -0.352 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.006 120.165 119.300 -0.236 0.000 4.235 197 C HA -0.133 4.327 4.460 0.000 0.000 0.301 197 C C 1.396 176.258 174.990 -0.214 0.000 1.409 197 C CA 0.157 59.008 59.018 -0.280 0.000 2.024 197 C CB -3.003 24.380 27.740 -0.596 0.000 1.286 197 C HN 2.154 nan 8.230 nan 0.000 0.746 198 A N -0.841 121.896 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.204 178.736 177.584 -0.086 0.000 1.484 198 A CA 1.434 53.407 52.037 -0.107 0.000 0.813 198 A CB -1.795 17.143 19.000 -0.104 0.000 1.009 198 A HN 1.999 nan 8.150 nan 0.000 0.545 199 I N 0.134 120.654 120.570 -0.083 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.391 177.510 176.117 0.003 0.000 1.111 199 I CA 2.504 63.791 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.795 38.000 0.023 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.529 119.229 118.700 0.001 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.033 175.530 175.510 -0.022 0.000 1.151 200 N CA 0.396 53.449 53.050 0.005 0.000 0.867 200 N CB 0.356 38.858 38.487 0.026 0.000 1.043 200 N HN 0.300 nan 8.380 nan 0.000 0.516 201 A N 2.084 124.879 122.820 -0.043 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.164 175.386 177.584 -0.057 0.000 1.115 201 A CA -1.261 50.738 52.037 -0.064 0.000 0.812 201 A CB 0.174 19.118 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.180 nan 4.420 nan 0.000 0.263 202 P C 0.453 177.721 177.300 -0.054 0.000 1.195 202 P CA 1.458 64.527 63.100 -0.052 0.000 0.762 202 P CB 0.917 32.582 31.700 -0.058 0.000 0.799 203 A N 3.922 126.718 122.820 -0.040 0.000 2.861 203 A HA -0.301 4.019 4.320 0.000 0.000 0.261 203 A C 0.815 178.375 177.584 -0.040 0.000 1.351 203 A CA 1.210 53.225 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.038 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -1.788 116.884 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.159 175.311 175.510 -0.066 0.000 1.072 204 N CA 1.346 54.364 53.050 -0.054 0.000 0.710 204 N CB -1.104 37.357 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.069 114.575 114.554 -0.079 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.574 174.032 174.700 -0.155 0.000 1.000 205 T CA -0.557 61.488 62.100 -0.093 0.000 0.978 205 T CB 2.102 70.925 68.868 -0.074 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.587 122.260 119.800 -0.212 0.000 2.322 206 Q HA 0.514 4.854 4.340 0.000 0.000 0.265 206 Q C -0.678 174.950 176.000 -0.621 0.000 0.985 206 Q CA -0.675 54.881 55.803 -0.411 0.000 0.849 206 Q CB 1.492 29.963 28.738 -0.444 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.072 122.502 119.800 -0.617 0.000 2.259 207 Q HA 0.567 4.907 4.340 0.000 0.000 0.249 207 Q C -1.578 173.875 176.000 -0.911 0.000 0.914 207 Q CA 0.147 55.605 55.803 -0.575 0.000 0.904 207 Q CB 0.609 29.144 28.738 -0.338 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.864 120.519 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.231 175.174 175.800 -0.659 0.000 1.069 208 F CA -0.862 56.721 58.000 -0.695 0.000 0.953 208 F CB 2.311 40.581 39.000 -1.217 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.521 120.599 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.431 176.600 0.090 0.000 0.953 209 E CA -0.754 55.607 56.400 -0.065 0.000 0.778 209 E CB 1.967 31.617 29.700 -0.083 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.602 122.686 119.070 0.024 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.530 173.723 175.328 -0.126 0.000 1.004 210 H CA -0.325 55.682 56.048 -0.069 0.000 1.288 210 H CB 0.826 30.600 29.762 0.020 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.493 125.732 120.570 -0.552 0.000 2.433 211 I HA 0.413 4.583 4.170 0.000 0.000 0.292 211 I C -0.736 175.035 176.117 -0.577 0.000 1.001 211 I CA -0.985 60.056 61.300 -0.432 0.000 1.119 211 I CB 1.961 39.803 38.000 -0.262 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.775 125.456 119.914 -0.388 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.496 175.556 176.094 -0.070 0.000 1.027 212 V CA -0.698 61.417 62.300 -0.308 0.000 0.855 212 V CB 1.637 33.224 31.823 -0.393 0.000 0.995 212 V HN 0.664 nan 8.190 nan 0.000 0.424 213 Q N 4.749 124.529 119.800 -0.033 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.814 175.259 176.000 0.121 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.045 0.000 0.900 213 Q CB 1.915 30.652 28.738 -0.000 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.302 123.626 121.223 0.168 0.000 2.417 214 L HA 0.233 4.573 4.340 0.000 0.000 0.268 214 L C 1.378 178.290 176.870 0.070 0.000 1.158 214 L CA -0.448 54.484 54.840 0.153 0.000 0.819 214 L CB 0.374 42.487 42.059 0.089 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.141 121.680 120.500 0.063 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.161 176.485 176.300 0.040 0.000 1.011 215 R CA 0.387 56.522 56.100 0.058 0.000 1.007 215 R CB -0.108 30.246 30.300 0.091 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.172 120.333 120.500 0.008 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.841 175.388 176.300 -0.117 0.000 0.998 216 R CA -1.015 55.062 56.100 -0.038 0.000 0.900 216 R CB 1.938 32.235 30.300 -0.005 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.443 123.275 119.914 -0.138 0.000 2.715 217 V HA 0.245 4.365 4.120 0.000 0.000 0.299 217 V C 0.494 176.406 176.094 -0.303 0.000 1.054 217 V CA -0.046 62.120 62.300 -0.223 0.000 1.077 217 V CB 0.809 32.547 31.823 -0.143 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.858 125.754 121.223 -0.546 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.221 176.872 176.870 -0.366 0.000 1.014 218 L CA -0.353 54.199 54.840 -0.480 0.000 0.814 218 L CB 2.250 43.960 42.059 -0.581 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.030 111.443 114.554 -0.136 0.000 2.930 219 T HA 0.408 4.758 4.350 0.000 0.000 0.290 219 T C 0.367 175.092 174.700 0.041 0.000 1.052 219 T CA 0.027 62.117 62.100 -0.016 0.000 1.017 219 T CB 1.658 70.525 68.868 -0.002 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.735 112.860 114.554 0.068 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.346 175.091 174.700 0.075 0.000 0.759 220 T CA 0.315 62.454 62.100 0.065 0.000 1.899 220 T CB -2.739 66.162 68.868 0.055 0.000 1.822 220 T HN 1.776 nan 8.240 nan 0.000 0.778 221 A N 0.817 123.700 122.820 0.105 0.000 2.362 221 A HA 0.588 4.908 4.320 0.000 0.000 0.276 221 A C 0.684 178.286 177.584 0.031 0.000 1.153 221 A CA -0.258 51.845 52.037 0.110 0.000 0.813 221 A CB 0.584 19.736 19.000 0.254 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.701 118.282 114.554 0.045 0.000 2.733 222 T HA 0.543 4.893 4.350 0.000 0.000 0.294 222 T C -0.211 174.506 174.700 0.028 0.000 0.956 222 T CA 0.285 62.396 62.100 0.018 0.000 0.987 222 T CB -0.045 68.847 68.868 0.039 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.294 122.854 120.570 -0.017 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.135 176.264 176.117 0.020 0.000 1.049 223 I CA -0.805 60.508 61.300 0.021 0.000 1.063 223 I CB 2.422 40.424 38.000 0.003 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.498 121.091 114.554 0.065 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.637 174.119 174.700 0.092 0.000 0.973 224 T CA -0.360 61.779 62.100 0.065 0.000 0.996 224 T CB 0.956 69.868 68.868 0.072 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.531 126.817 121.223 0.105 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.535 175.477 176.870 0.237 0.000 0.996 225 L CA -0.744 54.196 54.840 0.166 0.000 0.822 225 L CB 1.235 43.390 42.059 0.161 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.233 127.548 121.223 0.154 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.371 174.363 176.870 -0.227 0.000 0.998 226 L CA -1.720 53.115 54.840 -0.009 0.000 0.817 226 L CB 2.847 44.883 42.059 -0.037 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.246 nan 4.420 nan 0.000 0.276 227 P C -1.394 175.720 177.300 -0.309 0.000 1.244 227 P CA 0.019 62.728 63.100 -0.652 0.000 0.801 227 P CB 0.843 31.930 31.700 -1.022 0.000 1.006 228 D N -1.706 118.565 120.400 -0.214 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.853 175.395 176.300 -0.087 0.000 3.140 228 D CA 0.641 54.567 54.000 -0.122 0.000 2.729 228 D CB -1.173 39.567 40.800 -0.099 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.073 124.871 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.139 178.696 177.584 -0.046 0.000 1.321 229 A CA -0.475 51.557 52.037 -0.009 0.000 0.804 229 A CB 0.425 19.508 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.103 121.266 120.200 -0.062 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.909 178.462 176.600 -0.078 0.000 0.998 230 E CA 1.437 57.818 56.400 -0.033 0.000 0.806 230 E CB 0.001 29.700 29.700 -0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.293 120.634 120.500 -0.265 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.603 176.296 176.300 -1.013 0.000 1.131 231 R CA 1.103 56.886 56.100 -0.529 0.000 0.982 231 R CB 0.014 29.808 30.300 -0.842 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.872 118.922 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.670 176.332 175.800 -0.230 0.000 1.169 232 F CA -0.576 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.372 40.350 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.058 115.601 115.700 -0.263 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.132 174.405 174.600 -0.104 0.000 0.994 233 S CA -0.246 57.885 58.200 -0.116 0.000 0.956 233 S CB -0.139 63.058 63.200 -0.005 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.159 120.066 119.950 -0.072 0.000 2.598 234 F HA 0.791 5.318 4.527 0.000 0.000 0.327 234 F C -3.342 172.368 175.800 -0.151 0.000 1.057 234 F CA -3.685 54.251 58.000 -0.106 0.000 0.957 234 F CB -0.482 38.482 39.000 -0.061 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.278 nan 4.420 nan 0.000 0.267 235 P C -1.081 176.319 177.300 0.166 0.000 1.205 235 P CA 0.005 63.115 63.100 0.016 0.000 0.765 235 P CB 0.512 32.285 31.700 0.121 0.000 0.828 236 R N 1.463 122.018 120.500 0.091 0.000 2.740 236 R HA 0.637 4.977 4.340 0.000 0.000 0.273 236 R C -1.451 174.887 176.300 0.064 0.000 0.998 236 R CA -1.108 55.050 56.100 0.096 0.000 0.900 236 R CB 2.083 32.392 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.085 123.994 119.914 -0.009 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.313 175.614 176.094 -0.279 0.000 1.016 237 V CA -0.450 61.798 62.300 -0.088 0.000 0.840 237 V CB 1.354 33.169 31.823 -0.013 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 3.919 124.118 120.570 -0.618 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.149 175.953 176.117 -0.521 0.000 1.025 238 I CA -0.691 60.160 61.300 -0.748 0.000 1.086 238 I CB 2.135 39.240 38.000 -1.492 0.000 1.268 238 I HN 0.523 nan 8.210 nan 0.000 0.440 239 N N 1.996 120.608 118.700 -0.148 0.000 2.525 239 N HA 0.211 4.951 4.740 0.000 0.000 0.271 239 N C -0.324 175.393 175.510 0.345 0.000 1.194 239 N CA -0.422 52.671 53.050 0.072 0.000 0.964 239 N CB 0.766 39.313 38.487 0.101 0.000 1.126 239 N HN 0.667 nan 8.380 nan 0.000 0.452 240 S N 0.607 116.511 115.700 0.340 0.000 2.600 240 S HA 0.225 4.695 4.470 0.000 0.000 0.265 240 S C 1.377 176.238 174.600 0.436 0.000 1.325 240 S CA -0.482 57.965 58.200 0.412 0.000 1.002 240 S CB 1.167 64.468 63.200 0.168 0.000 0.921 240 S HN 0.669 nan 8.310 nan 0.000 0.554 241 A N 1.339 124.420 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.720 179.369 177.584 0.109 0.000 1.177 241 A CA 1.886 54.039 52.037 0.193 0.000 0.636 241 A CB -1.114 17.953 19.000 0.111 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.252 118.222 120.400 0.124 0.000 2.340 242 D HA 0.253 4.893 4.640 0.000 0.000 0.220 242 D C 1.213 177.563 176.300 0.083 0.000 1.039 242 D CA 0.941 54.992 54.000 0.084 0.000 0.866 242 D CB -0.727 40.119 40.800 0.078 0.000 0.913 242 D HN 0.828 nan 8.370 nan 0.000 0.523 243 G N 0.112 108.976 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.201 176.147 174.900 0.077 0.000 0.975 243 G CA 0.647 45.802 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.560 121.310 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.361 178.985 177.584 0.066 0.000 1.156 244 A CA 2.532 54.610 52.037 0.069 0.000 0.683 244 A CB 0.106 19.148 19.000 0.071 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.366 112.231 114.554 0.073 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.270 173.458 174.700 0.047 0.000 1.312 245 T CA 0.275 62.408 62.100 0.055 0.000 1.023 245 T CB 1.212 70.117 68.868 0.061 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.596 115.167 114.554 0.029 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.882 173.847 174.700 0.048 0.000 1.027 246 T CA -0.897 61.206 62.100 0.005 0.000 0.988 246 T CB 1.197 70.046 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.802 122.998 121.300 -0.173 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.729 174.853 176.519 0.105 0.000 1.100 247 W CA -1.801 55.489 57.345 -0.091 0.000 1.195 247 W CB 0.548 29.865 29.460 -0.238 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.565 123.040 120.300 0.292 0.000 2.341 248 Y HA 0.529 5.079 4.550 0.000 0.000 0.337 248 Y C -1.768 174.386 175.900 0.424 0.000 1.014 248 Y CA -2.668 55.558 58.100 0.211 0.000 1.111 248 Y CB 0.976 39.554 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.087 126.831 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.059 174.361 175.800 -0.632 0.000 1.125 249 F CA -1.296 56.510 58.000 -0.323 0.000 0.989 249 F CB 0.933 39.725 39.000 -0.347 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.721 125.942 118.700 -0.798 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.081 171.930 175.510 -0.832 0.000 1.574 250 N CA -2.253 50.231 53.050 -0.943 0.000 0.838 250 N CB 0.934 38.786 38.487 -1.059 0.000 1.177 250 N HN 0.123 nan 8.380 nan 0.000 0.495 251 P HA 0.082 nan 4.420 nan 0.000 0.271 251 P C -0.856 176.285 177.300 -0.266 0.000 1.218 251 P CA -0.288 62.430 63.100 -0.637 0.000 0.780 251 P CB 1.435 32.707 31.700 -0.713 0.000 0.901 252 V N 4.237 124.100 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.939 175.201 176.094 0.077 0.000 1.042 252 V CA -0.950 61.364 62.300 0.023 0.000 0.872 252 V CB 1.343 33.221 31.823 0.092 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.266 127.869 120.570 0.054 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.232 175.928 176.117 0.072 0.000 0.988 253 I CA -0.321 61.016 61.300 0.062 0.000 1.265 253 I CB 1.337 39.355 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.467 126.737 121.223 0.078 0.000 2.323 254 L HA 0.533 4.873 4.340 0.000 0.000 0.265 254 L C 0.193 177.098 176.870 0.058 0.000 1.012 254 L CA -0.783 54.099 54.840 0.069 0.000 0.820 254 L CB 1.289 43.389 42.059 0.068 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.057 121.587 120.500 0.050 0.000 2.491 255 R HA 0.372 4.712 4.340 0.000 0.000 0.283 255 R C -2.443 173.912 176.300 0.093 0.000 1.072 255 R CA -1.265 54.860 56.100 0.043 0.000 1.048 255 R CB -0.473 29.852 30.300 0.043 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.003 nan 4.420 nan 0.000 0.271 256 P C -1.171 176.265 177.300 0.227 0.000 1.220 256 P CA -0.197 63.026 63.100 0.205 0.000 0.768 256 P CB 0.814 32.614 31.700 0.168 0.000 0.848 257 N N 3.386 122.220 118.700 0.225 0.000 2.473 257 N HA 0.122 4.862 4.740 0.000 0.000 0.291 257 N C 0.028 175.641 175.510 0.171 0.000 1.083 257 N CA -0.261 52.891 53.050 0.169 0.000 0.951 257 N CB 0.041 38.598 38.487 0.118 0.000 1.164 257 N HN 0.218 nan 8.380 nan 0.000 0.480 258 N N 0.979 119.757 118.700 0.130 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.135 174.454 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.252 37.272 38.487 0.061 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.593 120.605 119.914 0.165 0.000 2.585 259 V HA 0.035 4.155 4.120 0.000 0.000 0.296 259 V C 0.854 177.003 176.094 0.090 0.000 1.035 259 V CA 0.549 62.961 62.300 0.187 0.000 1.084 259 V CB 0.919 32.880 31.823 0.230 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 3.533 123.795 120.200 0.104 0.000 2.274 260 E HA 0.463 4.813 4.350 0.000 0.000 0.269 260 E C -1.561 175.062 176.600 0.039 0.000 0.891 260 E CA -0.540 55.891 56.400 0.051 0.000 0.784 260 E CB 2.471 32.188 29.700 0.028 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.103 123.031 119.914 0.025 0.000 2.398 261 V HA 0.303 4.423 4.120 0.000 0.000 0.286 261 V C -0.267 175.738 176.094 -0.148 0.000 1.026 261 V CA -0.553 61.700 62.300 -0.078 0.000 0.868 261 V CB 1.572 33.369 31.823 -0.044 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.914 123.937 120.200 -0.295 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.643 174.687 176.600 -0.451 0.000 0.883 262 E CA -0.492 55.766 56.400 -0.237 0.000 0.761 262 E CB 2.336 31.964 29.700 -0.119 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.026 122.943 119.950 -0.056 0.000 2.361 263 F HA 0.330 4.857 4.527 0.000 0.000 0.364 263 F C -0.469 175.362 175.800 0.051 0.000 1.117 263 F CA -0.731 57.216 58.000 -0.089 0.000 1.071 263 F CB 0.537 39.369 39.000 -0.280 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.102 125.453 121.223 0.213 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.272 264 L C -0.969 176.027 176.870 0.210 0.000 1.020 264 L CA -0.888 54.051 54.840 0.165 0.000 0.812 264 L CB 1.640 43.745 42.059 0.076 0.000 1.264 264 L HN 0.429 nan 8.230 nan 0.000 0.439 265 L N 2.813 124.120 121.223 0.140 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.436 176.471 176.870 0.060 0.000 0.980 265 L CA -0.027 54.878 54.840 0.109 0.000 0.836 265 L CB 0.965 43.086 42.059 0.103 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.242 122.967 118.700 0.043 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.509 175.510 0.018 0.000 1.048 266 N CA 1.337 54.401 53.050 0.022 0.000 0.714 266 N CB -1.253 37.242 38.487 0.014 0.000 0.959 266 N HN 1.297 nan 8.380 nan 0.000 0.544 267 G N -1.697 107.117 108.800 0.022 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.141 174.767 174.900 0.013 0.000 0.988 267 G CA 0.496 45.603 45.100 0.011 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.192 120.007 119.800 0.025 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.635 176.657 176.000 0.038 0.000 0.917 268 Q CA -0.618 55.200 55.803 0.024 0.000 0.919 268 Q CB 1.547 30.299 28.738 0.024 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.532 124.116 120.570 0.023 0.000 2.517 269 I HA -0.075 4.095 4.170 0.000 0.000 0.285 269 I C 1.046 177.187 176.117 0.040 0.000 1.106 269 I CA -0.027 61.290 61.300 0.027 0.000 1.402 269 I CB 0.445 38.443 38.000 -0.003 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.954 125.573 120.570 0.081 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.433 176.580 176.117 0.050 0.000 1.131 270 I CA 0.671 62.019 61.300 0.081 0.000 1.453 270 I CB -0.610 37.472 38.000 0.137 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.441 118.310 118.700 0.086 0.000 2.235 271 N HA 0.434 5.174 4.740 0.000 0.000 0.293 271 N C -0.719 174.768 175.510 -0.038 0.000 1.083 271 N CA -0.198 52.844 53.050 -0.013 0.000 0.801 271 N CB 2.651 41.182 38.487 0.074 0.000 1.559 271 N HN -0.123 nan 8.380 nan 0.000 0.472 272 T N 1.014 115.371 114.554 -0.329 0.000 2.952 272 T HA 0.553 4.903 4.350 0.000 0.000 0.305 272 T C -1.995 172.380 174.700 -0.543 0.000 1.064 272 T CA -0.374 61.569 62.100 -0.261 0.000 1.008 272 T CB 0.373 69.158 68.868 -0.138 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.470 122.791 120.300 0.035 0.000 2.373 273 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 273 Y C -0.053 175.818 175.900 -0.048 0.000 0.979 273 Y CA -1.020 57.079 58.100 -0.001 0.000 1.080 273 Y CB 2.288 40.762 38.460 0.023 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.304 122.141 119.800 0.063 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.121 176.075 176.000 -0.076 0.000 0.993 274 Q CA 0.107 55.907 55.803 -0.004 0.000 0.854 274 Q CB 1.532 30.266 28.738 -0.007 0.000 1.231 274 Q HN 0.822 nan 8.270 nan 0.000 0.462 275 A N 3.151 125.870 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.114 177.298 177.584 -0.667 0.000 1.495 275 A CA 1.326 53.116 52.037 -0.411 0.000 0.787 275 A CB -1.363 17.550 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.346 119.818 120.500 -0.559 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.680 175.315 176.300 -0.510 0.000 1.010 276 R CA -0.447 55.407 56.100 -0.412 0.000 0.871 276 R CB 0.188 30.412 30.300 -0.127 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.109 123.063 119.950 0.008 0.000 2.397 277 F HA 0.662 5.189 4.527 0.000 0.000 0.331 277 F C 1.418 177.207 175.800 -0.018 0.000 1.090 277 F CA 0.498 58.495 58.000 -0.005 0.000 1.065 277 F CB 2.048 41.051 39.000 0.005 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.930 109.828 108.800 0.164 0.000 2.395 278 G HA2 -0.078 3.882 3.960 0.000 0.000 0.201 278 G HA3 -0.078 3.882 3.960 0.000 0.000 0.201 278 G C -1.053 173.858 174.900 0.019 0.000 1.206 278 G CA -0.917 44.228 45.100 0.075 0.000 1.210 278 G HN 0.614 nan 8.290 nan 0.000 0.557 279 T N 1.876 116.421 114.554 -0.015 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.417 175.039 174.700 -0.129 0.000 0.957 279 T CA 0.480 62.552 62.100 -0.047 0.000 1.002 279 T CB 0.462 69.319 68.868 -0.019 0.000 0.919 279 T HN 1.078 nan 8.240 nan 0.000 0.468 280 I N 0.327 120.772 120.570 -0.208 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.245 174.699 176.117 -0.289 0.000 1.101 280 I CA -1.489 59.564 61.300 -0.411 0.000 1.031 280 I CB 1.885 39.333 38.000 -0.920 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.599 124.046 120.570 -0.206 0.000 2.377 281 I HA 0.559 4.729 4.170 0.000 0.000 0.293 281 I C 0.264 176.292 176.117 -0.149 0.000 0.987 281 I CA -0.620 60.613 61.300 -0.112 0.000 1.185 281 I CB 1.467 39.461 38.000 -0.010 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.962 129.590 122.820 -0.320 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 0.999 178.562 177.584 -0.036 0.000 1.309 282 A CA -0.731 51.002 52.037 -0.507 0.000 0.839 282 A CB 0.472 18.570 19.000 -1.503 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.815 122.344 120.500 0.049 0.000 2.240 283 R HA 0.129 4.469 4.340 0.000 0.000 0.203 283 R C 0.137 176.523 176.300 0.143 0.000 1.011 283 R CA 1.170 57.326 56.100 0.094 0.000 1.007 283 R CB 0.143 30.481 30.300 0.063 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.064 118.783 118.700 0.245 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.833 173.859 175.510 0.304 0.000 1.146 284 N CA -0.762 52.392 53.050 0.173 0.000 0.974 284 N CB 0.956 39.500 38.487 0.095 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.471 121.466 119.950 0.076 0.000 2.678 285 F HA 0.500 5.027 4.527 0.000 0.000 0.308 285 F C -0.880 174.984 175.800 0.107 0.000 1.118 285 F CA -0.828 57.247 58.000 0.125 0.000 0.959 285 F CB 1.046 40.197 39.000 0.252 0.000 1.305 285 F HN 0.144 nan 8.300 nan 0.000 0.443 286 D N -1.098 119.383 120.400 0.136 0.000 2.500 286 D HA 0.286 4.926 4.640 0.000 0.000 0.217 286 D C -0.307 176.103 176.300 0.183 0.000 1.159 286 D CA -0.042 53.985 54.000 0.046 0.000 0.828 286 D CB 0.903 41.714 40.800 0.018 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.321 115.082 114.554 0.344 0.000 2.982 287 T HA 0.525 4.875 4.350 0.000 0.000 0.321 287 T C -0.834 174.020 174.700 0.256 0.000 1.229 287 T CA -0.574 61.675 62.100 0.248 0.000 1.044 287 T CB 1.943 70.873 68.868 0.104 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.183 122.814 120.570 0.101 0.000 2.465 288 I HA 0.580 4.750 4.170 0.000 0.000 0.291 288 I C -0.066 175.938 176.117 -0.188 0.000 1.014 288 I CA -0.883 60.330 61.300 -0.144 0.000 1.093 288 I CB 2.024 39.962 38.000 -0.105 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.559 126.911 120.500 -0.246 0.000 2.476 289 R HA 0.611 4.951 4.340 0.000 0.000 0.305 289 R C -2.069 174.158 176.300 -0.122 0.000 0.965 289 R CA -0.738 55.266 56.100 -0.160 0.000 0.867 289 R CB 1.343 31.570 30.300 -0.122 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.902 124.120 121.223 -0.008 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.396 176.634 176.870 0.267 0.000 1.022 290 L CA -0.196 54.719 54.840 0.125 0.000 0.814 290 L CB 1.984 44.153 42.059 0.184 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.647 119.491 115.700 0.240 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.761 174.041 174.600 0.337 0.000 1.091 291 S CA -0.555 57.749 58.200 0.174 0.000 1.057 291 S CB 1.144 64.369 63.200 0.041 0.000 1.031 291 S HN 0.434 nan 8.310 nan 0.000 0.485 292 F N -0.122 119.900 119.950 0.120 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.060 174.864 175.800 0.207 0.000 1.129 292 F CA -1.209 56.883 58.000 0.153 0.000 0.948 292 F CB 1.156 40.256 39.000 0.166 0.000 1.315 292 F HN 0.366 nan 8.300 nan 0.000 0.447 293 Q N 1.463 121.425 119.800 0.269 0.000 2.451 293 Q HA 0.681 5.021 4.340 0.000 0.000 0.281 293 Q C -1.938 174.225 176.000 0.272 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.152 0.000 0.806 293 Q CB 3.351 32.108 28.738 0.031 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.517 122.871 121.223 0.217 0.000 2.305 294 L HA 0.597 4.937 4.340 0.000 0.000 0.284 294 L C -1.349 175.554 176.870 0.056 0.000 1.013 294 L CA -0.150 54.814 54.840 0.206 0.000 0.819 294 L CB 1.355 43.599 42.059 0.308 0.000 1.227 294 L HN 0.727 nan 8.230 nan 0.000 0.417 295 M N 5.362 124.983 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.412 175.860 176.300 -0.047 0.000 1.004 295 M CA -0.715 54.578 55.300 -0.010 0.000 0.941 295 M CB 1.153 33.757 32.600 0.007 0.000 1.579 295 M HN 0.801 nan 8.290 nan 0.000 0.427 296 R N 5.836 126.286 120.500 -0.083 0.000 2.502 296 R HA 0.202 4.542 4.340 0.000 0.000 0.292 296 R C -2.393 173.862 176.300 -0.076 0.000 0.998 296 R CA -0.905 55.115 56.100 -0.134 0.000 1.056 296 R CB 0.147 30.370 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.005 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.271 177.300 0.007 0.000 1.199 297 P CA -0.899 62.197 63.100 -0.007 0.000 0.763 297 P CB 0.643 32.361 31.700 0.030 0.000 0.790 298 P HA -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.145 177.300 0.026 0.000 1.150 298 P CA 1.380 64.489 63.100 0.015 0.000 0.800 298 P CB 0.507 32.215 31.700 0.012 0.000 0.787 299 N N 0.298 119.017 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.526 175.013 175.510 0.047 0.000 1.027 299 N CA -0.280 52.791 53.050 0.035 0.000 0.864 299 N CB 1.896 40.401 38.487 0.028 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.957 120.589 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.362 176.688 176.300 0.042 0.000 1.065 300 M CA -0.823 54.515 55.300 0.064 0.000 0.916 300 M CB 2.225 34.885 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.721 113.852 114.554 0.031 0.000 2.813 301 T HA 0.242 4.592 4.350 0.000 0.000 0.297 301 T C -2.111 172.592 174.700 0.006 0.000 1.036 301 T CA -1.197 60.911 62.100 0.014 0.000 1.044 301 T CB 0.286 69.158 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.138 nan 4.420 nan 0.000 0.216 302 P C 1.760 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.818 64.911 63.100 -0.012 0.000 0.880 302 P CB -0.381 31.313 31.700 -0.012 0.000 0.791 303 A N -0.935 121.857 122.820 -0.048 0.000 1.940 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.320 179.824 177.584 -0.133 0.000 1.176 303 A CA 2.000 53.986 52.037 -0.086 0.000 0.631 303 A CB -1.659 17.297 19.000 -0.074 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.467 119.396 119.914 -0.085 0.000 2.346 304 V HA -0.142 3.978 4.120 0.000 0.000 0.244 304 V C 3.040 179.073 176.094 -0.101 0.000 1.037 304 V CA 1.623 63.870 62.300 -0.088 0.000 1.029 304 V CB -1.247 30.604 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.375 123.190 122.820 -0.009 0.000 1.948 305 A HA -0.214 4.106 4.320 0.000 0.000 0.220 305 A C 2.367 179.932 177.584 -0.031 0.000 1.177 305 A CA 2.254 54.312 52.037 0.035 0.000 0.636 305 A CB -0.798 18.226 19.000 0.039 0.000 0.815 305 A HN 0.609 nan 8.150 nan 0.000 0.449 306 A N -0.626 122.134 122.820 -0.099 0.000 2.070 306 A HA 0.055 4.375 4.320 0.000 0.000 0.220 306 A C 2.023 179.483 177.584 -0.206 0.000 1.159 306 A CA 1.378 53.346 52.037 -0.113 0.000 0.656 306 A CB -0.492 18.440 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.404 118.537 121.223 -0.470 0.000 2.270 307 L HA 0.109 4.449 4.340 0.000 0.000 0.210 307 L C 0.059 176.555 176.870 -0.624 0.000 1.104 307 L CA 0.358 54.737 54.840 -0.768 0.000 0.804 307 L CB -0.102 41.103 42.059 -1.424 0.000 0.937 307 L HN 0.372 nan 8.230 nan 0.000 0.450 308 F N 1.478 121.465 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.947 173.925 175.800 0.119 0.000 1.150 308 F CA -2.257 55.793 58.000 0.084 0.000 1.220 308 F CB 0.196 39.215 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.300 177.197 177.300 0.328 0.000 1.256 309 P CA -0.188 63.075 63.100 0.272 0.000 0.795 309 P CB 1.309 33.160 31.700 0.252 0.000 1.038 310 N N -0.814 118.026 118.700 0.233 0.000 2.457 310 N HA 0.122 4.862 4.740 0.000 0.000 0.180 310 N C 0.474 176.138 175.510 0.257 0.000 1.050 310 N CA 0.363 53.545 53.050 0.220 0.000 0.906 310 N CB 0.044 38.612 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.020 122.967 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.702 176.780 177.584 -0.171 0.000 1.098 311 A CA -0.753 51.317 52.037 0.056 0.000 0.737 311 A CB 1.196 20.204 19.000 0.015 0.000 1.312 311 A HN 0.035 nan 8.150 nan 0.000 0.414 312 Q N 1.267 120.725 119.800 -0.569 0.000 2.524 312 Q HA 0.288 4.628 4.340 0.000 0.000 0.246 312 Q C -1.864 173.973 176.000 -0.273 0.000 1.063 312 Q CA -1.150 54.179 55.803 -0.789 0.000 0.945 312 Q CB -0.019 28.314 28.738 -0.675 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.036 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.004 0.000 1.216 313 P CA 0.360 63.389 63.100 -0.119 0.000 0.771 313 P CB 0.321 32.028 31.700 0.011 0.000 0.864 314 F N 1.520 121.593 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.576 177.510 175.800 0.222 0.000 1.122 314 F CA -0.406 57.743 58.000 0.249 0.000 1.139 314 F CB 1.086 40.290 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.470 121.798 120.200 0.213 0.000 2.431 315 E HA 0.048 4.398 4.350 0.000 0.000 0.200 315 E C -0.112 176.025 176.600 -0.770 0.000 0.995 315 E CA 0.272 56.570 56.400 -0.170 0.000 0.915 315 E CB 0.479 30.071 29.700 -0.179 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.478 119.378 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.847 174.357 175.328 -0.207 0.000 1.019 316 H CA -0.435 55.380 56.048 -0.388 0.000 1.213 316 H CB 0.771 30.368 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.221 120.222 119.070 -0.115 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.248 175.645 175.328 0.114 0.000 1.070 317 H CA -0.833 55.150 56.048 -0.108 0.000 1.257 317 H CB 0.878 30.319 29.762 -0.534 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.916 126.934 122.820 0.330 0.000 2.566 318 A HA 0.178 4.498 4.320 0.000 0.000 0.245 318 A C 0.149 177.907 177.584 0.289 0.000 1.056 318 A CA 0.293 52.469 52.037 0.233 0.000 0.757 318 A CB -0.089 18.920 19.000 0.015 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.019 116.714 114.554 0.236 0.000 2.916 319 T HA 0.571 4.921 4.350 0.000 0.000 0.298 319 T C -0.388 174.416 174.700 0.173 0.000 1.031 319 T CA -0.176 62.079 62.100 0.260 0.000 0.993 319 T CB 1.443 70.492 68.868 0.301 0.000 1.045 319 T HN 1.356 nan 8.240 nan 0.000 0.454 320 V N 0.034 120.043 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.026 176.098 176.094 0.050 0.000 1.072 320 V CA -0.595 61.791 62.300 0.143 0.000 0.937 320 V CB 1.599 33.590 31.823 0.280 0.000 1.013 320 V HN 1.128 nan 8.190 nan 0.000 0.430 321 G N 1.963 110.702 108.800 -0.103 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.893 172.775 174.900 -0.386 0.000 1.420 321 G CA -0.922 43.999 45.100 -0.299 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.529 120.463 121.223 -0.386 0.000 2.424 322 L HA 0.705 5.045 4.340 0.000 0.000 0.258 322 L C -0.667 176.137 176.870 -0.109 0.000 0.995 322 L CA -0.811 53.883 54.840 -0.243 0.000 0.821 322 L CB 2.932 44.820 42.059 -0.285 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.669 117.199 114.554 -0.039 0.000 2.879 323 T HA 0.601 4.951 4.350 0.000 0.000 0.290 323 T C -1.141 173.596 174.700 0.061 0.000 0.993 323 T CA -0.343 61.764 62.100 0.013 0.000 0.975 323 T CB 1.780 70.650 68.868 0.003 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.916 125.195 121.223 0.093 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.029 175.947 176.870 0.177 0.000 0.980 324 L CA -0.669 54.255 54.840 0.139 0.000 0.826 324 L CB 1.157 43.307 42.059 0.151 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.945 126.547 120.500 0.170 0.000 2.513 325 R HA 0.515 4.856 4.340 0.000 0.000 0.301 325 R C -1.145 175.260 176.300 0.176 0.000 0.968 325 R CA -0.755 55.452 56.100 0.179 0.000 0.872 325 R CB 2.276 32.654 30.300 0.130 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.802 124.490 120.570 0.198 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.234 177.427 176.117 0.126 0.000 1.098 326 I CA -0.140 61.260 61.300 0.167 0.000 1.277 326 I CB 0.871 38.975 38.000 0.175 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.741 124.019 120.200 0.131 0.000 2.047 327 E HA -0.065 4.285 4.350 0.000 0.000 0.191 327 E C 0.601 177.336 176.600 0.225 0.000 0.987 327 E CA 0.861 57.364 56.400 0.171 0.000 0.799 327 E CB 0.073 29.869 29.700 0.160 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.199 114.605 115.700 0.174 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.800 173.883 174.600 0.139 0.000 1.149 328 S CA -0.393 57.920 58.200 0.188 0.000 0.837 328 S CB 2.634 65.939 63.200 0.174 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.519 123.427 122.820 0.146 0.000 2.566 329 A HA 0.750 5.070 4.320 0.000 0.000 0.290 329 A C -1.702 175.949 177.584 0.112 0.000 1.071 329 A CA -0.698 51.390 52.037 0.085 0.000 0.658 329 A CB 0.799 19.803 19.000 0.007 0.000 1.285 329 A HN 1.347 nan 8.150 nan 0.000 0.427 330 V N -0.271 119.682 119.914 0.066 0.000 2.628 330 V HA 0.662 4.782 4.120 0.000 0.000 0.306 330 V C -0.346 175.739 176.094 -0.015 0.000 1.045 330 V CA -0.466 61.911 62.300 0.128 0.000 0.905 330 V CB 1.368 33.271 31.823 0.133 0.000 0.997 330 V HN 1.256 nan 8.190 nan 0.000 0.436 331 C N 2.887 122.195 119.300 0.014 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.361 176.421 174.990 0.117 0.000 1.191 331 C CA -0.354 58.619 59.018 -0.075 0.000 1.517 331 C CB 1.734 29.289 27.740 -0.309 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.159 121.397 120.200 0.062 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.301 176.954 176.600 0.089 0.000 1.010 332 E CA 0.581 57.055 56.400 0.123 0.000 0.856 332 E CB 0.358 30.083 29.700 0.041 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.162 115.845 115.700 -0.028 0.000 2.537 333 S HA 0.282 4.752 4.470 0.000 0.000 0.301 333 S C -0.372 174.119 174.600 -0.183 0.000 1.092 333 S CA -0.927 57.220 58.200 -0.088 0.000 1.048 333 S CB 1.939 65.114 63.200 -0.041 0.000 1.053 333 S HN 0.168 nan 8.310 nan 0.000 0.501 334 V N 1.904 121.675 119.914 -0.239 0.000 2.843 334 V HA 0.543 4.663 4.120 0.000 0.000 0.305 334 V C -0.402 175.812 176.094 0.199 0.000 1.065 334 V CA -0.014 62.193 62.300 -0.155 0.000 1.116 334 V CB -0.439 31.356 31.823 -0.047 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.461 123.918 121.223 0.389 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.162 177.204 176.870 0.287 0.000 1.026 335 L CA -0.739 54.311 54.840 0.351 0.000 0.842 335 L CB 2.082 44.212 42.059 0.119 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.614 123.221 122.820 -0.354 0.000 2.322 336 A HA 0.639 4.959 4.320 0.000 0.000 0.269 336 A C -0.983 176.486 177.584 -0.192 0.000 1.094 336 A CA -0.079 51.655 52.037 -0.505 0.000 0.807 336 A CB 0.477 18.691 19.000 -1.309 0.000 1.047 336 A HN 0.780 nan 8.150 nan 0.000 0.487 337 D N -0.998 119.346 120.400 -0.093 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.169 176.424 176.300 -0.074 0.000 1.234 337 D CA 0.160 54.168 54.000 0.014 0.000 0.989 337 D CB 0.970 41.943 40.800 0.289 0.000 1.442 337 D HN 0.482 nan 8.370 nan 0.000 0.537 338 A N -0.680 122.096 122.820 -0.073 0.000 2.251 338 A HA 0.291 4.611 4.320 0.000 0.000 0.209 338 A C 1.257 178.824 177.584 -0.028 0.000 1.187 338 A CA 0.721 52.700 52.037 -0.098 0.000 0.823 338 A CB -0.340 18.536 19.000 -0.206 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.844 114.860 115.700 0.005 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.442 175.013 174.600 -0.048 0.000 1.083 339 S CA -0.330 57.883 58.200 0.022 0.000 0.873 339 S CB 0.214 63.472 63.200 0.096 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.965 122.111 120.200 -0.090 0.000 2.354 340 E HA 0.160 4.510 4.350 0.000 0.000 0.269 340 E C 0.444 176.920 176.600 -0.206 0.000 1.036 340 E CA 0.183 56.489 56.400 -0.157 0.000 0.876 340 E CB 0.770 30.357 29.700 -0.189 0.000 1.009 340 E HN 0.362 nan 8.360 nan 0.000 0.416 341 T N -0.132 114.285 114.554 -0.228 0.000 3.086 341 T HA 0.045 4.395 4.350 0.000 0.000 0.250 341 T C 1.401 175.907 174.700 -0.323 0.000 1.074 341 T CA -0.125 61.837 62.100 -0.229 0.000 0.988 341 T CB 0.054 68.822 68.868 -0.166 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.210 120.513 119.600 -0.495 0.000 2.082 342 M HA 0.044 4.524 4.480 0.000 0.000 0.258 342 M C 1.970 177.820 176.300 -0.750 0.000 1.071 342 M CA 1.478 56.322 55.300 -0.759 0.000 1.103 342 M CB -1.018 30.795 32.600 -1.312 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.017 120.772 121.223 -0.779 0.000 2.012 343 L HA -0.148 4.192 4.340 0.000 0.000 0.210 343 L C 2.335 179.111 176.870 -0.156 0.000 1.073 343 L CA 2.318 56.989 54.840 -0.282 0.000 0.748 343 L CB -1.137 40.812 42.059 -0.183 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.582 122.125 122.820 -0.187 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.123 179.650 177.584 -0.096 0.000 1.175 344 A CA 1.829 53.795 52.037 -0.118 0.000 0.628 344 A CB -0.782 18.148 19.000 -0.117 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.175 118.798 118.700 -0.128 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.822 177.312 175.510 -0.034 0.000 1.036 345 N CA 1.728 54.727 53.050 -0.085 0.000 0.846 345 N CB -0.522 37.897 38.487 -0.114 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.409 121.307 119.914 -0.026 0.000 2.295 346 V HA -0.204 3.916 4.120 0.000 0.000 0.246 346 V C 2.282 178.397 176.094 0.035 0.000 1.049 346 V CA 1.846 64.171 62.300 0.041 0.000 1.024 346 V CB -1.028 30.858 31.823 0.106 0.000 0.648 346 V HN 0.351 nan 8.190 nan 0.000 0.447 347 T N -0.354 114.207 114.554 0.011 0.000 2.746 347 T HA -0.175 4.175 4.350 0.000 0.000 0.267 347 T C 2.131 176.838 174.700 0.013 0.000 1.039 347 T CA 1.834 63.941 62.100 0.013 0.000 1.142 347 T CB -0.263 68.608 68.868 0.005 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.764 116.462 115.700 -0.004 0.000 2.368 348 S HA -0.055 4.415 4.470 0.000 0.000 0.224 348 S C 2.334 176.935 174.600 0.002 0.000 1.029 348 S CA 0.686 58.878 58.200 -0.013 0.000 0.988 348 S CB -0.434 62.748 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.017 121.959 119.914 0.046 0.000 2.343 349 V HA -0.167 3.953 4.120 0.000 0.000 0.247 349 V C 2.430 178.628 176.094 0.174 0.000 1.051 349 V CA 1.644 64.023 62.300 0.132 0.000 1.036 349 V CB -0.598 31.323 31.823 0.164 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.419 120.157 120.500 0.125 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.429 178.783 176.300 0.090 0.000 1.131 350 R CA 1.685 57.862 56.100 0.128 0.000 0.960 350 R CB -0.321 30.042 30.300 0.105 0.000 0.856 350 R HN 0.608 nan 8.270 nan 0.000 0.436 351 Q N 0.173 119.997 119.800 0.039 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.055 176.000 -0.047 0.000 0.975 351 Q CA 1.371 57.176 55.803 0.004 0.000 0.836 351 Q CB -0.034 28.698 28.738 -0.010 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.143 120.267 120.200 -0.126 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.656 177.010 176.600 -0.409 0.000 0.994 352 E CA 1.011 57.222 56.400 -0.314 0.000 0.801 352 E CB 0.055 29.460 29.700 -0.491 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.541 119.773 120.300 0.023 0.000 2.495 353 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 353 Y C 0.696 176.613 175.900 0.029 0.000 1.186 353 Y CA 0.003 58.119 58.100 0.026 0.000 1.266 353 Y CB 0.486 38.964 38.460 0.030 0.000 1.101 353 Y HN 0.124 nan 8.280 nan 0.000 0.517 354 A N 0.533 123.413 122.820 0.100 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.113 177.757 177.584 0.099 0.000 1.507 354 A CA 0.209 52.295 52.037 0.081 0.000 0.776 354 A CB -2.326 16.713 19.000 0.065 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.543 121.183 120.570 0.118 0.000 2.598 355 I HA 0.152 4.322 4.170 0.000 0.000 0.284 355 I C -1.328 174.842 176.117 0.088 0.000 1.140 355 I CA -1.570 59.795 61.300 0.109 0.000 1.420 355 I CB -0.328 37.747 38.000 0.125 0.000 1.387 355 I HN 0.190 nan 8.210 nan 0.000 0.553 356 P HA 0.096 nan 4.420 nan 0.000 0.269 356 P C -0.346 176.998 177.300 0.074 0.000 1.215 356 P CA -0.419 62.720 63.100 0.065 0.000 0.780 356 P CB 0.466 32.198 31.700 0.054 0.000 0.898 357 V N 1.881 121.836 119.914 0.069 0.000 2.673 357 V HA 0.283 4.403 4.120 0.000 0.000 0.303 357 V C 1.259 177.395 176.094 0.070 0.000 1.046 357 V CA 0.900 63.247 62.300 0.079 0.000 1.126 357 V CB 0.109 31.972 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.512 113.361 108.800 0.082 0.000 2.795 358 G HA2 0.558 4.518 3.960 0.000 0.000 0.267 358 G HA3 0.558 4.518 3.960 0.000 0.000 0.267 358 G C -1.504 173.410 174.900 0.024 0.000 1.362 358 G CA -0.545 44.585 45.100 0.050 0.000 1.048 358 G HN 0.575 nan 8.290 nan 0.000 0.547 359 P HA 0.079 nan 4.420 nan 0.000 0.240 359 P C 1.234 178.495 177.300 -0.065 0.000 1.190 359 P CA 0.349 63.432 63.100 -0.028 0.000 0.781 359 P CB 0.570 32.250 31.700 -0.033 0.000 0.931 360 V N -0.956 118.878 119.914 -0.134 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.289 177.269 176.094 -0.190 0.000 1.081 360 V CA 0.616 62.759 62.300 -0.261 0.000 1.107 360 V CB -0.790 30.706 31.823 -0.545 0.000 0.808 360 V HN -0.118 nan 8.190 nan 0.000 0.486 361 F N 2.386 122.360 119.950 0.040 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.670 174.151 175.800 0.036 0.000 1.112 361 F CA -2.339 55.687 58.000 0.043 0.000 1.192 361 F CB 0.286 39.323 39.000 0.063 0.000 1.185 361 F HN 0.079 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.681 177.300 0.127 0.000 1.230 362 P CA -1.395 61.785 63.100 0.134 0.000 0.788 362 P CB -0.080 31.674 31.700 0.089 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.044 178.388 177.300 0.074 0.000 1.182 363 P CA 1.485 64.633 63.100 0.080 0.000 0.761 363 P CB -0.297 31.438 31.700 0.059 0.000 0.795 364 G N 3.815 112.658 108.800 0.073 0.000 2.166 364 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 364 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 364 G C 0.618 175.553 174.900 0.059 0.000 0.986 364 G CA 0.134 45.270 45.100 0.060 0.000 0.683 364 G HN 0.525 nan 8.290 nan 0.000 0.527 365 M N -0.794 118.845 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.866 176.300 0.084 0.000 0.487 365 M CA 0.887 56.203 55.300 0.027 0.000 0.553 365 M CB -2.554 30.033 32.600 -0.021 0.000 2.042 365 M HN 0.773 nan 8.290 nan 0.000 0.758 366 N N 1.058 119.809 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.102 176.684 175.510 0.120 0.000 1.310 366 N CA 0.490 53.600 53.050 0.100 0.000 0.877 366 N CB 0.227 38.753 38.487 0.065 0.000 1.096 366 N HN 0.621 nan 8.380 nan 0.000 0.484 367 W N 4.208 125.505 121.300 -0.006 0.000 2.355 367 W HA -0.202 4.458 4.660 0.000 0.000 0.309 367 W C 1.400 177.919 176.519 -0.001 0.000 1.206 367 W CA 1.278 58.613 57.345 -0.016 0.000 1.284 367 W CB -0.280 29.178 29.460 -0.003 0.000 1.145 367 W HN 0.519 nan 8.180 nan 0.000 0.502 368 T N 1.199 115.751 114.554 -0.004 0.000 2.665 368 T HA -0.239 4.111 4.350 0.000 0.000 0.268 368 T C 1.078 175.686 174.700 -0.153 0.000 1.035 368 T CA 2.170 64.228 62.100 -0.069 0.000 1.151 368 T CB -0.588 68.340 68.868 0.101 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.737 121.085 120.400 -0.087 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.098 178.309 176.300 -0.150 0.000 0.987 369 D CA 0.555 54.511 54.000 -0.072 0.000 0.829 369 D CB -0.501 40.293 40.800 -0.010 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.095 121.164 121.223 -0.256 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.269 178.797 176.870 -0.569 0.000 1.071 370 L CA 0.867 55.496 54.840 -0.352 0.000 0.745 370 L CB -0.109 41.697 42.059 -0.421 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.827 119.175 120.570 -0.947 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.208 178.141 176.117 -0.307 0.000 1.160 371 I CA 1.536 62.345 61.300 -0.818 0.000 1.445 371 I CB -0.236 37.170 38.000 -0.991 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.268 115.690 114.554 -0.219 0.000 2.777 372 T HA -0.040 4.310 4.350 0.000 0.000 0.266 372 T C 0.907 175.589 174.700 -0.030 0.000 1.040 372 T CA 1.198 63.253 62.100 -0.076 0.000 1.141 372 T CB -0.192 68.651 68.868 -0.041 0.000 0.868 372 T HN 0.273 nan 8.240 nan 0.000 0.444 373 N N 0.834 119.515 118.700 -0.031 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.339 174.217 175.510 0.077 0.000 1.706 373 N CA -0.153 52.908 53.050 0.018 0.000 0.904 373 N CB 0.317 38.810 38.487 0.010 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.221 122.464 120.300 -0.095 0.000 2.623 374 Y HA -0.014 4.536 4.550 0.000 0.000 0.341 374 Y C 0.914 176.776 175.900 -0.063 0.000 1.292 374 Y CA -0.640 57.403 58.100 -0.095 0.000 1.840 374 Y CB -0.013 38.373 38.460 -0.122 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.684 118.416 115.700 0.054 0.000 2.589 375 S HA 0.141 4.611 4.470 0.000 0.000 0.265 375 S C -1.823 172.692 174.600 -0.143 0.000 1.342 375 S CA -1.201 56.968 58.200 -0.052 0.000 1.005 375 S CB 1.240 64.425 63.200 -0.026 0.000 0.909 375 S HN 0.391 nan 8.310 nan 0.000 0.555 376 P HA -0.080 nan 4.420 nan 0.000 0.215 376 P C 1.843 179.068 177.300 -0.126 0.000 1.153 376 P CA 1.394 64.398 63.100 -0.161 0.000 0.853 376 P CB -0.121 31.509 31.700 -0.117 0.000 0.788 377 S N -0.808 114.836 115.700 -0.093 0.000 2.356 377 S HA -0.176 4.294 4.470 0.000 0.000 0.223 377 S C 1.992 176.538 174.600 -0.091 0.000 1.032 377 S CA 1.103 59.249 58.200 -0.090 0.000 1.005 377 S CB -0.541 62.603 63.200 -0.094 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.760 121.233 120.500 -0.044 0.000 2.096 378 R HA -0.084 4.256 4.340 0.000 0.000 0.235 378 R C 2.447 178.882 176.300 0.225 0.000 1.127 378 R CA 1.529 57.679 56.100 0.082 0.000 0.968 378 R CB -0.646 29.805 30.300 0.251 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.017 121.238 120.200 0.035 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.119 177.720 176.600 0.002 0.000 0.985 379 E CA 1.339 57.707 56.400 -0.053 0.000 0.801 379 E CB 0.120 29.519 29.700 -0.501 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.444 120.825 120.400 -0.031 0.000 2.117 380 D HA -0.136 4.504 4.640 0.000 0.000 0.198 380 D C 1.707 178.058 176.300 0.085 0.000 0.982 380 D CA 0.718 54.718 54.000 0.000 0.000 0.828 380 D CB -0.399 40.382 40.800 -0.031 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.618 119.364 118.700 0.077 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.026 177.757 175.510 0.367 0.000 1.024 381 N CA 0.303 53.440 53.050 0.145 0.000 0.852 381 N CB -0.179 38.221 38.487 -0.145 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.491 122.949 121.223 0.393 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.595 179.425 176.870 -0.066 0.000 1.077 382 L CA 1.433 56.332 54.840 0.099 0.000 0.747 382 L CB -0.382 41.645 42.059 -0.053 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.180 119.663 119.800 0.072 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.313 178.542 176.000 0.382 0.000 0.974 383 Q CA 1.561 57.484 55.803 0.200 0.000 0.840 383 Q CB -0.026 28.812 28.738 0.166 0.000 0.898 383 Q HN 0.338 nan 8.270 nan 0.000 0.430 384 R N -0.411 120.313 120.500 0.373 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.142 178.637 176.300 0.325 0.000 1.134 384 R CA 1.510 57.864 56.100 0.422 0.000 0.952 384 R CB -0.309 30.196 30.300 0.342 0.000 0.850 384 R HN 0.230 nan 8.270 nan 0.000 0.433 385 V N 0.423 120.529 119.914 0.319 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.963 178.303 176.094 0.410 0.000 1.051 385 V CA 1.675 64.165 62.300 0.316 0.000 1.048 385 V CB -0.367 31.658 31.823 0.336 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.170 119.892 119.950 0.187 0.000 2.163 386 F HA -0.174 4.353 4.527 0.000 0.000 0.297 386 F C 2.538 178.424 175.800 0.142 0.000 1.094 386 F CA 1.391 59.480 58.000 0.149 0.000 1.290 386 F CB -0.312 38.838 39.000 0.250 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.202 114.644 114.554 0.487 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.023 176.828 174.700 0.174 0.000 1.039 387 T CA 1.147 63.481 62.100 0.390 0.000 1.142 387 T CB -0.506 68.633 68.868 0.450 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.638 121.641 119.914 0.147 0.000 2.358 388 V HA -0.136 3.984 4.120 0.000 0.000 0.246 388 V C 2.885 178.999 176.094 0.032 0.000 1.047 388 V CA 1.567 63.907 62.300 0.068 0.000 1.035 388 V CB -1.176 30.684 31.823 0.062 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.690 122.149 122.820 0.032 0.000 1.933 389 A HA -0.241 4.079 4.320 0.000 0.000 0.218 389 A C 2.548 180.069 177.584 -0.105 0.000 1.175 389 A CA 2.242 54.252 52.037 -0.044 0.000 0.628 389 A CB -0.730 18.218 19.000 -0.088 0.000 0.814 389 A HN 0.486 nan 8.150 nan 0.000 0.444 390 S N -0.771 114.841 115.700 -0.147 0.000 2.402 390 S HA -0.044 4.426 4.470 0.000 0.000 0.229 390 S C 1.835 176.402 174.600 -0.055 0.000 1.021 390 S CA 1.119 59.198 58.200 -0.202 0.000 0.974 390 S CB -0.507 62.454 63.200 -0.398 0.000 0.800 390 S HN 0.493 nan 8.310 nan 0.000 0.484 391 I N 0.941 121.518 120.570 0.012 0.000 2.286 391 I HA -0.093 4.077 4.170 0.000 0.000 0.245 391 I C 2.751 178.868 176.117 -0.000 0.000 1.104 391 I CA 1.131 62.465 61.300 0.057 0.000 1.397 391 I CB -0.316 37.732 38.000 0.080 0.000 1.072 391 I HN 0.287 nan 8.210 nan 0.000 0.417 392 R N 0.876 121.364 120.500 -0.021 0.000 2.081 392 R HA -0.139 4.201 4.340 0.000 0.000 0.235 392 R C 2.151 178.428 176.300 -0.037 0.000 1.131 392 R CA 1.779 57.859 56.100 -0.033 0.000 0.960 392 R CB -0.122 30.157 30.300 -0.034 0.000 0.856 392 R HN 0.172 nan 8.270 nan 0.000 0.436 393 S 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61.641 62.300 -0.011 0.000 0.842 396 V CB 1.748 33.568 31.823 -0.005 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.389 120.400 -0.019 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 397 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543