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_J 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 0.000 176.177 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.157 55.300 -0.238 0.000 0.988 1 M CB 0.000 32.299 32.600 -0.501 0.000 1.302 2 D N 1.635 121.916 120.400 -0.197 0.000 2.220 2 D HA -0.153 4.487 4.640 0.000 0.000 0.198 2 D C 1.654 177.987 176.300 0.055 0.000 1.001 2 D CA 2.162 56.121 54.000 -0.069 0.000 0.875 2 D CB -1.218 39.589 40.800 0.012 0.000 0.921 2 D HN 0.357 nan 8.370 nan 0.000 0.454 3 V N 0.648 120.581 119.914 0.033 0.000 2.217 3 V HA -0.329 3.791 4.120 0.000 0.000 0.248 3 V C 2.505 178.638 176.094 0.066 0.000 1.050 3 V CA 1.917 64.258 62.300 0.069 0.000 1.007 3 V CB -1.076 30.782 31.823 0.058 0.000 0.639 3 V HN 0.240 nan 8.190 nan 0.000 0.452 4 L N -0.517 120.718 121.223 0.020 0.000 2.077 4 L HA -0.322 4.018 4.340 0.000 0.000 0.231 4 L C 2.242 179.144 176.870 0.053 0.000 1.100 4 L CA 2.841 57.687 54.840 0.010 0.000 0.819 4 L CB -1.243 40.794 42.059 -0.036 0.000 0.913 4 L HN 0.530 nan 8.230 nan 0.000 0.446 5 Y N 0.411 120.688 120.300 -0.039 0.000 1.956 5 Y HA -0.398 4.152 4.550 0.000 0.000 0.258 5 Y C 2.769 178.694 175.900 0.042 0.000 1.152 5 Y CA 2.316 60.416 58.100 0.001 0.000 1.093 5 Y CB -1.162 37.302 38.460 0.007 0.000 0.945 5 Y HN 0.375 nan 8.280 nan 0.000 0.488 6 S N 0.828 116.502 115.700 -0.043 0.000 2.393 6 S HA -0.329 4.141 4.470 0.000 0.000 0.235 6 S C 2.047 176.559 174.600 -0.148 0.000 1.061 6 S CA 2.238 60.376 58.200 -0.103 0.000 1.129 6 S CB -1.135 62.103 63.200 0.064 0.000 1.011 6 S HN 0.568 nan 8.310 nan 0.000 0.436 7 L N 0.886 122.073 121.223 -0.060 0.000 2.230 7 L HA -0.245 4.095 4.340 0.000 0.000 0.217 7 L C 2.280 179.119 176.870 -0.052 0.000 1.090 7 L CA 1.206 56.034 54.840 -0.020 0.000 0.771 7 L CB -0.889 41.186 42.059 0.028 0.000 0.892 7 L HN 0.270 nan 8.230 nan 0.000 0.438 8 S N -0.490 115.130 115.700 -0.134 0.000 2.357 8 S HA -0.060 4.410 4.470 0.000 0.000 0.209 8 S C 1.797 176.292 174.600 -0.175 0.000 1.023 8 S CA 0.385 58.502 58.200 -0.139 0.000 0.933 8 S CB -0.101 63.015 63.200 -0.139 0.000 0.897 8 S HN 0.164 nan 8.310 nan 0.000 0.529 9 K N 1.678 121.904 120.400 -0.290 0.000 2.366 9 K HA -0.091 4.229 4.320 0.000 0.000 0.202 9 K C 1.780 178.302 176.600 -0.130 0.000 1.045 9 K CA 1.478 57.664 56.287 -0.167 0.000 0.934 9 K CB -0.779 31.633 32.500 -0.147 0.000 0.746 9 K HN 0.269 nan 8.250 nan 0.000 0.470 10 T N 0.643 115.076 114.554 -0.202 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.592 176.197 174.700 -0.159 0.000 1.053 10 T CA 1.652 63.611 62.100 -0.235 0.000 1.158 10 T CB -0.177 68.597 68.868 -0.157 0.000 0.863 10 T HN 0.150 nan 8.240 nan 0.000 0.413 11 L N 0.802 121.959 121.223 -0.109 0.000 2.017 11 L HA -0.091 4.249 4.340 0.000 0.000 0.208 11 L C 2.717 179.523 176.870 -0.105 0.000 1.073 11 L CA 1.470 56.246 54.840 -0.106 0.000 0.745 11 L CB -0.638 41.391 42.059 -0.050 0.000 0.894 11 L HN 0.227 nan 8.230 nan 0.000 0.432 12 K N 0.813 121.165 120.400 -0.081 0.000 1.978 12 K HA -0.238 4.082 4.320 0.000 0.000 0.214 12 K C 1.452 178.017 176.600 -0.058 0.000 1.049 12 K CA 2.220 58.472 56.287 -0.059 0.000 0.939 12 K CB -0.210 32.267 32.500 -0.039 0.000 0.721 12 K HN 0.111 nan 8.250 nan 0.000 0.441 13 D N -0.218 120.155 120.400 -0.044 0.000 2.411 13 D HA -0.075 4.565 4.640 0.000 0.000 0.226 13 D C 0.818 177.070 176.300 -0.080 0.000 0.988 13 D CA 0.742 54.727 54.000 -0.025 0.000 0.938 13 D CB 0.247 41.076 40.800 0.047 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.277 122.468 122.820 -0.125 0.000 2.106 14 A HA 0.135 4.455 4.320 0.000 0.000 0.218 14 A C 1.917 179.405 177.584 -0.160 0.000 1.718 14 A CA 0.082 52.004 52.037 -0.192 0.000 0.768 14 A CB -0.255 18.572 19.000 -0.289 0.000 1.321 14 A HN 0.073 nan 8.150 nan 0.000 0.567 15 R N -0.051 120.365 120.500 -0.140 0.000 2.371 15 R HA -0.153 4.187 4.340 0.000 0.000 0.226 15 R C 0.425 176.680 176.300 -0.074 0.000 1.132 15 R CA 1.691 57.727 56.100 -0.105 0.000 1.027 15 R CB -0.150 30.102 30.300 -0.079 0.000 0.848 15 R HN 0.536 nan 8.270 nan 0.000 0.479 16 D N -0.571 119.788 120.400 -0.069 0.000 2.566 16 D HA -0.011 4.629 4.640 0.000 0.000 0.253 16 D C 0.944 177.220 176.300 -0.041 0.000 0.992 16 D CA 0.700 54.673 54.000 -0.045 0.000 0.940 16 D CB 0.095 40.876 40.800 -0.033 0.000 1.095 16 D HN 0.129 nan 8.370 nan 0.000 0.480 17 K N 0.470 120.840 120.400 -0.049 0.000 2.505 17 K HA 0.210 4.530 4.320 0.000 0.000 0.192 17 K C 0.156 176.732 176.600 -0.039 0.000 1.025 17 K CA 0.168 56.432 56.287 -0.039 0.000 1.086 17 K CB 0.571 33.048 32.500 -0.037 0.000 0.840 17 K HN 0.133 nan 8.250 nan 0.000 0.514 18 I N 1.958 122.497 120.570 -0.053 0.000 2.460 18 I HA 0.120 4.290 4.170 0.000 0.000 0.277 18 I C -0.426 175.678 176.117 -0.022 0.000 1.057 18 I CA -0.899 60.379 61.300 -0.037 0.000 1.179 18 I CB 0.958 38.904 38.000 -0.091 0.000 1.329 18 I HN -0.262 nan 8.210 nan 0.000 0.478 19 V N 0.894 120.811 119.914 0.003 0.000 3.046 19 V HA 0.435 4.555 4.120 0.000 0.000 0.316 19 V C 0.483 176.592 176.094 0.024 0.000 1.104 19 V CA -1.054 61.249 62.300 0.005 0.000 1.006 19 V CB 1.839 33.662 31.823 -0.000 0.000 1.058 19 V HN 0.678 nan 8.190 nan 0.000 0.440 20 E N 1.503 121.714 120.200 0.018 0.000 2.413 20 E HA 0.315 4.665 4.350 0.000 0.000 0.277 20 E C 0.642 177.257 176.600 0.025 0.000 1.114 20 E CA 0.848 57.263 56.400 0.025 0.000 1.111 20 E CB -0.997 28.712 29.700 0.015 0.000 1.066 20 E HN 1.531 nan 8.360 nan 0.000 0.454 21 G N 1.965 110.785 108.800 0.033 0.000 2.867 21 G HA2 -0.144 3.816 3.960 0.000 0.000 0.182 21 G HA3 -0.144 3.816 3.960 0.000 0.000 0.182 21 G C -0.252 174.661 174.900 0.022 0.000 1.029 21 G CA -0.164 44.950 45.100 0.024 0.000 1.093 21 G HN 0.464 nan 8.290 nan 0.000 0.585 22 T N -0.468 114.103 114.554 0.029 0.000 2.669 22 T HA 0.802 5.152 4.350 0.000 0.000 0.283 22 T C -0.215 174.505 174.700 0.034 0.000 1.019 22 T CA -0.730 61.386 62.100 0.026 0.000 1.039 22 T CB 1.147 70.030 68.868 0.025 0.000 1.374 22 T HN 0.610 nan 8.240 nan 0.000 0.523 23 L N 2.180 123.424 121.223 0.036 0.000 2.322 23 L HA 0.436 4.776 4.340 0.000 0.000 0.279 23 L C 0.789 177.713 176.870 0.089 0.000 1.036 23 L CA -0.860 54.013 54.840 0.056 0.000 0.807 23 L CB 0.993 43.077 42.059 0.041 0.000 1.226 23 L HN 0.768 nan 8.230 nan 0.000 0.433 24 Y N 2.291 122.572 120.300 -0.032 0.000 2.128 24 Y HA -0.331 4.219 4.550 0.000 0.000 0.284 24 Y C 2.712 178.605 175.900 -0.010 0.000 1.154 24 Y CA 1.989 60.071 58.100 -0.030 0.000 1.149 24 Y CB -0.123 38.310 38.460 -0.045 0.000 0.976 24 Y HN 0.826 nan 8.280 nan 0.000 0.505 25 S N 0.274 116.007 115.700 0.054 0.000 2.413 25 S HA -0.304 4.166 4.470 0.000 0.000 0.237 25 S C 1.636 176.192 174.600 -0.073 0.000 1.044 25 S CA 1.672 59.860 58.200 -0.020 0.000 1.024 25 S CB -0.854 62.359 63.200 0.022 0.000 0.829 25 S HN 0.616 nan 8.310 nan 0.000 0.475 26 N N 1.628 120.293 118.700 -0.059 0.000 2.453 26 N HA -0.011 4.729 4.740 0.000 0.000 0.183 26 N C 1.538 176.993 175.510 -0.091 0.000 1.041 26 N CA 1.483 54.501 53.050 -0.054 0.000 0.900 26 N CB -0.042 38.428 38.487 -0.028 0.000 0.961 26 N HN 0.742 nan 8.380 nan 0.000 0.443 27 V N -2.990 116.814 119.914 -0.183 0.000 3.382 27 V HA 0.190 4.310 4.120 0.000 0.000 0.296 27 V C 2.069 177.950 176.094 -0.356 0.000 1.529 27 V CA 0.468 62.636 62.300 -0.221 0.000 1.048 27 V CB 0.080 31.795 31.823 -0.181 0.000 0.878 27 V HN 0.115 nan 8.190 nan 0.000 0.442 28 S N 1.639 117.019 115.700 -0.533 0.000 2.368 28 S HA -0.346 4.124 4.470 0.000 0.000 0.226 28 S C 1.517 175.999 174.600 -0.197 0.000 1.044 28 S CA 2.279 60.163 58.200 -0.527 0.000 1.062 28 S CB -1.012 61.996 63.200 -0.321 0.000 0.931 28 S HN 0.650 nan 8.310 nan 0.000 0.440 29 D N 0.991 121.327 120.400 -0.107 0.000 2.309 29 D HA 0.013 4.653 4.640 0.000 0.000 0.212 29 D C 1.752 178.062 176.300 0.016 0.000 0.968 29 D CA 0.813 54.806 54.000 -0.012 0.000 0.882 29 D CB -0.206 40.606 40.800 0.020 0.000 0.918 29 D HN 0.403 nan 8.370 nan 0.000 0.503 30 L N 0.598 121.797 121.223 -0.039 0.000 2.185 30 L HA -0.034 4.306 4.340 0.000 0.000 0.198 30 L C 2.006 178.852 176.870 -0.040 0.000 1.079 30 L CA 0.786 55.603 54.840 -0.038 0.000 0.780 30 L CB -0.507 41.513 42.059 -0.066 0.000 0.955 30 L HN -0.205 nan 8.230 nan 0.000 0.462 31 I N 0.221 120.755 120.570 -0.059 0.000 2.093 31 I HA -0.385 3.785 4.170 0.000 0.000 0.239 31 I C 2.547 178.725 176.117 0.101 0.000 1.026 31 I CA 1.475 62.797 61.300 0.037 0.000 1.295 31 I CB -1.838 36.197 38.000 0.058 0.000 1.007 31 I HN 0.437 nan 8.210 nan 0.000 0.401 32 Q N 0.329 120.163 119.800 0.057 0.000 1.914 32 Q HA -0.349 3.991 4.340 0.000 0.000 0.222 32 Q C 2.161 178.184 176.000 0.038 0.000 1.031 32 Q CA 2.750 58.587 55.803 0.056 0.000 0.886 32 Q CB -0.965 27.799 28.738 0.042 0.000 0.982 32 Q HN 0.647 nan 8.270 nan 0.000 0.417 33 Q N 0.142 119.953 119.800 0.018 0.000 2.124 33 Q HA -0.247 4.093 4.340 0.000 0.000 0.215 33 Q C 1.794 177.762 176.000 -0.054 0.000 1.015 33 Q CA 2.383 58.166 55.803 -0.034 0.000 0.890 33 Q CB -0.890 27.767 28.738 -0.136 0.000 0.966 33 Q HN 0.350 nan 8.270 nan 0.000 0.412 34 F N 1.127 120.972 119.950 -0.177 0.000 2.000 34 F HA -0.313 4.214 4.527 0.000 0.000 0.296 34 F C 1.911 177.632 175.800 -0.132 0.000 1.159 34 F CA 2.428 60.318 58.000 -0.183 0.000 1.183 34 F CB -1.036 37.859 39.000 -0.174 0.000 0.959 34 F HN 0.251 nan 8.300 nan 0.000 0.490 35 N N 0.409 119.001 118.700 -0.180 0.000 2.058 35 N HA -0.373 4.367 4.740 0.000 0.000 0.200 35 N C 1.857 177.215 175.510 -0.252 0.000 1.033 35 N CA 2.086 54.991 53.050 -0.241 0.000 0.880 35 N CB -1.078 37.395 38.487 -0.023 0.000 1.069 35 N HN 0.455 nan 8.380 nan 0.000 0.461 36 Q N 1.129 120.841 119.800 -0.145 0.000 2.188 36 Q HA -0.250 4.090 4.340 0.000 0.000 0.217 36 Q C 2.017 177.914 176.000 -0.172 0.000 1.018 36 Q CA 2.246 57.977 55.803 -0.120 0.000 0.910 36 Q CB -0.551 28.141 28.738 -0.076 0.000 0.979 36 Q HN 0.543 nan 8.270 nan 0.000 0.413 37 M N -0.541 118.909 119.600 -0.250 0.000 2.200 37 M HA -0.191 4.289 4.480 0.000 0.000 0.261 37 M C 1.979 178.129 176.300 -0.249 0.000 1.074 37 M CA 2.393 57.538 55.300 -0.258 0.000 1.098 37 M CB -0.364 32.035 32.600 -0.336 0.000 1.268 37 M HN 0.426 nan 8.290 nan 0.000 0.432 38 I N 0.734 121.094 120.570 -0.351 0.000 2.178 38 I HA -0.451 3.719 4.170 0.000 0.000 0.243 38 I C 2.348 178.411 176.117 -0.090 0.000 1.019 38 I CA 2.178 63.361 61.300 -0.195 0.000 1.294 38 I CB -1.120 36.735 38.000 -0.241 0.000 0.996 38 I HN 0.486 nan 8.210 nan 0.000 0.415 39 I N 0.472 120.973 120.570 -0.116 0.000 2.052 39 I HA -0.334 3.836 4.170 0.000 0.000 0.235 39 I C 2.670 178.714 176.117 -0.122 0.000 1.046 39 I CA 2.329 63.578 61.300 -0.084 0.000 1.308 39 I CB -1.024 36.926 38.000 -0.083 0.000 1.031 39 I HN 0.290 nan 8.210 nan 0.000 0.395 40 T N 1.142 115.588 114.554 -0.180 0.000 2.714 40 T HA -0.240 4.110 4.350 0.000 0.000 0.268 40 T C 1.744 176.227 174.700 -0.363 0.000 1.036 40 T CA 1.538 63.465 62.100 -0.288 0.000 1.148 40 T CB -0.172 68.491 68.868 -0.343 0.000 0.856 40 T HN 0.175 nan 8.240 nan 0.000 0.462 41 M N 1.126 120.549 119.600 -0.294 0.000 2.153 41 M HA 0.091 4.571 4.480 0.000 0.000 0.257 41 M C 0.908 177.074 176.300 -0.224 0.000 1.107 41 M CA 0.658 55.738 55.300 -0.367 0.000 1.109 41 M CB -1.568 30.814 32.600 -0.363 0.000 1.240 41 M HN 0.129 nan 8.290 nan 0.000 0.436 42 N N 1.329 120.032 118.700 0.005 0.000 1.722 42 N HA -0.095 4.645 4.740 0.000 0.000 0.342 42 N C 1.124 176.686 175.510 0.088 0.000 1.252 42 N CA 1.505 54.658 53.050 0.172 0.000 0.780 42 N CB -0.022 38.571 38.487 0.176 0.000 0.999 42 N HN 0.730 nan 8.380 nan 0.000 0.513 43 G N 1.976 110.866 108.800 0.150 0.000 2.284 43 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 43 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 43 G C 0.003 174.975 174.900 0.121 0.000 1.009 43 G CA -0.359 44.806 45.100 0.109 0.000 0.625 43 G HN 0.610 nan 8.290 nan 0.000 0.501 44 N N 2.303 121.068 118.700 0.108 0.000 2.455 44 N HA 0.433 5.173 4.740 0.000 0.000 0.280 44 N C -0.188 175.519 175.510 0.328 0.000 1.055 44 N CA 0.165 53.327 53.050 0.188 0.000 0.961 44 N CB 1.109 39.757 38.487 0.268 0.000 1.121 44 N HN 0.796 nan 8.380 nan 0.000 0.476 45 E N 1.227 121.606 120.200 0.298 0.000 2.214 45 E HA 0.545 4.895 4.350 0.000 0.000 0.274 45 E C -1.051 175.772 176.600 0.371 0.000 0.977 45 E CA -0.539 56.101 56.400 0.400 0.000 0.827 45 E CB 1.282 31.124 29.700 0.236 0.000 1.130 45 E HN 0.248 nan 8.360 nan 0.000 0.394 46 F N 0.318 120.457 119.950 0.315 0.000 2.593 46 F HA 0.369 4.896 4.527 0.000 0.000 0.320 46 F C -0.109 175.937 175.800 0.411 0.000 1.060 46 F CA -0.838 57.376 58.000 0.357 0.000 0.940 46 F CB 2.487 41.753 39.000 0.443 0.000 1.268 46 F HN 0.464 nan 8.300 nan 0.000 0.475 47 Q N 1.132 121.195 119.800 0.439 0.000 2.347 47 Q HA 0.680 5.020 4.340 0.000 0.000 0.271 47 Q C -1.534 174.647 176.000 0.302 0.000 1.064 47 Q CA -0.637 55.349 55.803 0.306 0.000 0.800 47 Q CB 2.542 31.359 28.738 0.132 0.000 1.304 47 Q HN 0.866 nan 8.270 nan 0.000 0.438 48 T N -0.239 114.480 114.554 0.275 0.000 2.894 48 T HA 0.860 5.210 4.350 0.000 0.000 0.309 48 T C 0.135 174.896 174.700 0.101 0.000 1.208 48 T CA 0.149 62.364 62.100 0.192 0.000 1.016 48 T CB 1.617 70.636 68.868 0.251 0.000 1.192 48 T HN 1.178 nan 8.240 nan 0.000 0.491 49 G N 0.188 109.011 108.800 0.039 0.000 2.447 49 G HA2 0.428 4.388 3.960 0.000 0.000 0.220 49 G HA3 0.428 4.388 3.960 0.000 0.000 0.220 49 G C 0.349 175.252 174.900 0.006 0.000 1.261 49 G CA 0.448 45.548 45.100 -0.001 0.000 1.000 49 G HN 2.793 nan 8.290 nan 0.000 0.515 50 G N -1.178 107.623 108.800 0.002 0.000 2.871 50 G HA2 0.405 4.365 3.960 0.000 0.000 0.262 50 G HA3 0.405 4.365 3.960 0.000 0.000 0.262 50 G C -0.150 174.757 174.900 0.012 0.000 1.126 50 G CA 0.725 45.831 45.100 0.010 0.000 1.130 50 G HN 2.373 nan 8.290 nan 0.000 0.549 51 I N -0.821 119.758 120.570 0.015 0.000 2.558 51 I HA 0.450 4.620 4.170 0.000 0.000 0.301 51 I C 1.066 177.207 176.117 0.041 0.000 1.879 51 I CA 0.251 61.567 61.300 0.027 0.000 0.959 51 I CB 0.854 38.869 38.000 0.026 0.000 1.541 51 I HN 2.072 nan 8.210 nan 0.000 0.576 52 G N 5.855 114.687 108.800 0.053 0.000 2.698 52 G HA2 -0.365 3.595 3.960 0.000 0.000 0.346 52 G HA3 -0.365 3.595 3.960 0.000 0.000 0.346 52 G C 0.333 175.282 174.900 0.082 0.000 1.287 52 G CA 1.025 46.168 45.100 0.072 0.000 0.990 52 G HN 0.788 nan 8.290 nan 0.000 0.545 53 N N 0.584 119.362 118.700 0.131 0.000 2.546 53 N HA 0.316 5.056 4.740 0.000 0.000 0.286 53 N C -0.554 175.083 175.510 0.213 0.000 1.259 53 N CA -0.143 53.002 53.050 0.159 0.000 0.939 53 N CB 0.673 39.261 38.487 0.169 0.000 1.243 53 N HN 0.359 nan 8.380 nan 0.000 0.511 54 L N 1.693 122.960 121.223 0.073 0.000 2.277 54 L HA 0.535 4.875 4.340 0.000 0.000 0.284 54 L C -2.392 174.450 176.870 -0.047 0.000 1.028 54 L CA -1.785 53.003 54.840 -0.087 0.000 0.835 54 L CB 0.928 42.873 42.059 -0.190 0.000 1.215 54 L HN -0.075 nan 8.230 nan 0.000 0.425 55 P HA 0.113 nan 4.420 nan 0.000 0.270 55 P C -0.697 176.589 177.300 -0.023 0.000 1.221 55 P CA 0.349 63.442 63.100 -0.010 0.000 0.788 55 P CB 0.406 32.109 31.700 0.006 0.000 0.904 56 I N 1.021 121.578 120.570 -0.023 0.000 2.620 56 I HA 0.277 4.447 4.170 0.000 0.000 0.280 56 I C 0.411 176.483 176.117 -0.075 0.000 1.143 56 I CA -0.427 60.861 61.300 -0.020 0.000 1.163 56 I CB 0.215 38.209 38.000 -0.011 0.000 1.461 56 I HN 0.105 nan 8.210 nan 0.000 0.530 57 R N 2.548 122.975 120.500 -0.120 0.000 2.340 57 R HA 0.297 4.637 4.340 0.000 0.000 0.300 57 R C -0.372 175.535 176.300 -0.655 0.000 1.069 57 R CA -0.414 55.441 56.100 -0.408 0.000 0.984 57 R CB 0.592 30.564 30.300 -0.546 0.000 1.003 57 R HN 0.332 nan 8.270 nan 0.000 0.459 58 N N 1.776 120.086 118.700 -0.651 0.000 2.443 58 N HA 0.359 5.099 4.740 0.000 0.000 0.295 58 N C -1.517 173.638 175.510 -0.591 0.000 1.076 58 N CA -0.350 52.426 53.050 -0.457 0.000 0.919 58 N CB 0.869 39.278 38.487 -0.129 0.000 1.176 58 N HN 0.310 nan 8.380 nan 0.000 0.487 59 W N 0.820 122.259 121.300 0.231 0.000 2.785 59 W HA 0.552 5.212 4.660 0.000 0.000 0.333 59 W C -0.145 176.573 176.519 0.332 0.000 1.062 59 W CA -0.713 56.765 57.345 0.221 0.000 1.233 59 W CB 0.816 30.308 29.460 0.053 0.000 1.413 59 W HN 0.159 nan 8.180 nan 0.000 0.489 60 N N 0.989 119.987 118.700 0.497 0.000 2.457 60 N HA 0.628 5.368 4.740 0.000 0.000 0.290 60 N C -1.721 174.060 175.510 0.452 0.000 1.232 60 N CA -0.594 52.743 53.050 0.479 0.000 0.852 60 N CB 1.905 40.547 38.487 0.259 0.000 1.313 60 N HN 0.178 nan 8.380 nan 0.000 0.522 61 F N -0.236 119.875 119.950 0.268 0.000 2.578 61 F HA 0.304 4.831 4.527 0.000 0.000 0.311 61 F C -0.246 175.709 175.800 0.258 0.000 1.094 61 F CA -0.797 57.425 58.000 0.371 0.000 0.923 61 F CB 1.773 40.895 39.000 0.204 0.000 1.230 61 F HN 0.334 nan 8.300 nan 0.000 0.450 62 D N 2.096 122.751 120.400 0.425 0.000 3.816 62 D HA 0.211 4.851 4.640 0.000 0.000 0.228 62 D C -1.713 174.525 176.300 -0.103 0.000 1.508 62 D CA 0.090 54.159 54.000 0.115 0.000 1.093 62 D CB -0.176 40.600 40.800 -0.040 0.000 1.326 62 D HN 0.104 nan 8.370 nan 0.000 0.787 63 F N 0.366 120.354 119.950 0.063 0.000 2.458 63 F HA 0.745 5.272 4.527 0.000 0.000 0.330 63 F C 1.653 177.471 175.800 0.031 0.000 1.082 63 F CA -0.603 57.420 58.000 0.039 0.000 0.995 63 F CB 1.305 40.352 39.000 0.079 0.000 1.170 63 F HN 0.044 nan 8.300 nan 0.000 0.478 64 G N 1.373 110.269 108.800 0.161 0.000 2.527 64 G HA2 0.357 4.317 3.960 0.000 0.000 0.279 64 G HA3 0.357 4.317 3.960 0.000 0.000 0.279 64 G C 0.069 175.040 174.900 0.119 0.000 1.374 64 G CA -0.370 44.793 45.100 0.105 0.000 1.053 64 G HN 0.542 nan 8.290 nan 0.000 0.539 65 L N -1.869 119.410 121.223 0.094 0.000 2.836 65 L HA 0.600 4.940 4.340 0.000 0.000 0.216 65 L C -0.080 176.873 176.870 0.138 0.000 1.861 65 L CA -0.825 54.074 54.840 0.098 0.000 2.145 65 L CB 0.540 42.644 42.059 0.076 0.000 2.671 65 L HN 0.200 nan 8.230 nan 0.000 0.594 66 L N -0.230 121.092 121.223 0.165 0.000 2.410 66 L HA 0.412 4.752 4.340 0.000 0.000 0.270 66 L C -0.149 176.874 176.870 0.255 0.000 0.983 66 L CA -0.707 54.271 54.840 0.230 0.000 0.822 66 L CB 1.883 44.110 42.059 0.280 0.000 1.285 66 L HN 0.559 nan 8.230 nan 0.000 0.409 67 G N 0.307 109.319 108.800 0.353 0.000 2.239 67 G HA2 -0.024 3.936 3.960 0.000 0.000 0.278 67 G HA3 -0.024 3.936 3.960 0.000 0.000 0.278 67 G C 0.846 175.792 174.900 0.075 0.000 1.071 67 G CA 0.297 45.510 45.100 0.189 0.000 1.198 67 G HN 0.697 nan 8.290 nan 0.000 0.410 68 T N 1.416 115.991 114.554 0.035 0.000 3.169 68 T HA -0.019 4.331 4.350 0.000 0.000 0.250 68 T C 2.312 176.826 174.700 -0.310 0.000 1.111 68 T CA 1.364 63.459 62.100 -0.008 0.000 1.010 68 T CB -0.265 68.650 68.868 0.080 0.000 0.984 68 T HN 0.627 nan 8.240 nan 0.000 0.537 69 T N 0.657 115.040 114.554 -0.285 0.000 2.613 69 T HA 0.189 4.539 4.350 0.000 0.000 0.248 69 T C 1.249 175.677 174.700 -0.453 0.000 1.107 69 T CA -0.062 61.848 62.100 -0.317 0.000 1.238 69 T CB -0.884 67.869 68.868 -0.191 0.000 0.899 69 T HN 0.324 nan 8.240 nan 0.000 0.400 70 L N 1.033 122.015 121.223 -0.402 0.000 2.503 70 L HA -0.084 4.256 4.340 0.000 0.000 0.318 70 L C 1.617 178.277 176.870 -0.351 0.000 1.342 70 L CA 0.354 54.983 54.840 -0.351 0.000 0.829 70 L CB 0.094 41.937 42.059 -0.360 0.000 1.027 70 L HN 0.488 nan 8.230 nan 0.000 0.608 71 L N 0.127 121.240 121.223 -0.183 0.000 2.588 71 L HA 0.337 4.677 4.340 0.000 0.000 0.194 71 L C 0.254 177.114 176.870 -0.017 0.000 1.070 71 L CA 0.644 55.440 54.840 -0.073 0.000 0.852 71 L CB 0.089 42.117 42.059 -0.052 0.000 1.199 71 L HN 0.562 nan 8.230 nan 0.000 0.486 72 N N 0.547 119.221 118.700 -0.044 0.000 2.430 72 N HA 0.517 5.257 4.740 0.000 0.000 0.292 72 N C -1.266 174.218 175.510 -0.044 0.000 1.051 72 N CA -0.305 52.733 53.050 -0.020 0.000 0.917 72 N CB 1.382 39.860 38.487 -0.015 0.000 1.164 72 N HN 0.141 nan 8.380 nan 0.000 0.484 73 L N 2.447 123.666 121.223 -0.007 0.000 2.385 73 L HA 0.152 4.492 4.340 0.000 0.000 0.281 73 L C 0.368 177.264 176.870 0.043 0.000 1.106 73 L CA -0.525 54.323 54.840 0.013 0.000 0.856 73 L CB -0.236 41.898 42.059 0.124 0.000 1.186 73 L HN 0.601 nan 8.230 nan 0.000 0.453 74 D N 3.339 123.757 120.400 0.030 0.000 2.350 74 D HA 0.108 4.748 4.640 0.000 0.000 0.249 74 D C 0.990 177.345 176.300 0.093 0.000 1.119 74 D CA -0.021 54.007 54.000 0.046 0.000 0.886 74 D CB 1.873 42.687 40.800 0.024 0.000 1.195 74 D HN 0.499 nan 8.370 nan 0.000 0.437 75 A N 4.127 126.984 122.820 0.061 0.000 1.923 75 A HA -0.423 3.897 4.320 0.000 0.000 0.222 75 A C 1.985 179.609 177.584 0.067 0.000 1.258 75 A CA 2.652 54.721 52.037 0.054 0.000 0.670 75 A CB -1.379 17.640 19.000 0.031 0.000 0.834 75 A HN 0.824 nan 8.150 nan 0.000 0.470 76 N N -1.938 116.803 118.700 0.067 0.000 2.184 76 N HA -0.246 4.494 4.740 0.000 0.000 0.190 76 N C 1.489 177.062 175.510 0.105 0.000 1.011 76 N CA 2.153 55.243 53.050 0.068 0.000 0.867 76 N CB -0.440 38.084 38.487 0.062 0.000 0.993 76 N HN 0.604 nan 8.380 nan 0.000 0.433 77 Y N 0.232 120.529 120.300 -0.005 0.000 2.200 77 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 77 Y C 2.053 177.947 175.900 -0.010 0.000 1.137 77 Y CA 1.227 59.325 58.100 -0.004 0.000 1.163 77 Y CB -0.542 37.917 38.460 -0.002 0.000 0.988 77 Y HN -0.045 nan 8.280 nan 0.000 0.518 78 V N 0.467 120.383 119.914 0.003 0.000 2.214 78 V HA -0.321 3.799 4.120 0.000 0.000 0.244 78 V C 2.383 178.405 176.094 -0.120 0.000 1.045 78 V CA 2.259 64.504 62.300 -0.092 0.000 0.993 78 V CB -0.884 30.930 31.823 -0.015 0.000 0.633 78 V HN 0.283 nan 8.190 nan 0.000 0.449 79 E N 0.836 121.003 120.200 -0.055 0.000 2.164 79 E HA -0.281 4.069 4.350 0.000 0.000 0.206 79 E C 2.298 178.864 176.600 -0.056 0.000 1.032 79 E CA 2.410 58.785 56.400 -0.042 0.000 0.832 79 E CB -0.812 28.880 29.700 -0.015 0.000 0.742 79 E HN 0.871 nan 8.360 nan 0.000 0.460 80 T N -2.279 112.230 114.554 -0.075 0.000 3.113 80 T HA 0.221 4.571 4.350 0.000 0.000 0.263 80 T C 1.646 176.280 174.700 -0.111 0.000 1.143 80 T CA 0.948 63.007 62.100 -0.070 0.000 1.090 80 T CB 0.207 69.042 68.868 -0.055 0.000 0.922 80 T HN 0.176 nan 8.240 nan 0.000 0.521 81 A N 1.625 124.336 122.820 -0.183 0.000 1.938 81 A HA 0.366 4.686 4.320 0.000 0.000 0.207 81 A C 2.453 179.954 177.584 -0.138 0.000 1.292 81 A CA 0.089 51.994 52.037 -0.220 0.000 0.700 81 A CB -0.292 18.472 19.000 -0.392 0.000 0.947 81 A HN 0.331 nan 8.150 nan 0.000 0.476 82 R N 0.417 120.846 120.500 -0.117 0.000 2.117 82 R HA -0.170 4.170 4.340 0.000 0.000 0.243 82 R C 2.038 178.333 176.300 -0.008 0.000 1.143 82 R CA 1.540 57.600 56.100 -0.067 0.000 0.968 82 R CB -0.322 29.949 30.300 -0.048 0.000 0.863 82 R HN 0.624 nan 8.270 nan 0.000 0.444 83 N N -0.027 118.678 118.700 0.007 0.000 2.364 83 N HA -0.112 4.628 4.740 0.000 0.000 0.183 83 N C 0.792 176.377 175.510 0.124 0.000 1.022 83 N CA 1.395 54.480 53.050 0.058 0.000 0.883 83 N CB 0.160 38.672 38.487 0.041 0.000 0.965 83 N HN 0.149 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 1.950 176.716 174.700 0.109 0.000 1.085 84 T CA -0.021 62.184 62.100 0.176 0.000 1.109 84 T CB 0.453 69.411 68.868 0.151 0.000 0.921 84 T HN 0.182 nan 8.240 nan 0.000 0.488 85 I N 1.202 121.791 120.570 0.031 0.000 2.333 85 I HA -0.058 4.112 4.170 0.000 0.000 0.246 85 I C 1.822 178.039 176.117 0.167 0.000 1.106 85 I CA 0.884 62.193 61.300 0.014 0.000 1.411 85 I CB -0.246 37.710 38.000 -0.075 0.000 1.082 85 I HN 0.058 nan 8.210 nan 0.000 0.420 86 D N 0.217 120.707 120.400 0.149 0.000 2.411 86 D HA -0.206 4.434 4.640 0.000 0.000 0.226 86 D C 1.523 177.981 176.300 0.263 0.000 0.988 86 D CA 1.148 55.249 54.000 0.169 0.000 0.938 86 D CB 0.036 40.916 40.800 0.133 0.000 0.883 86 D HN 0.405 nan 8.370 nan 0.000 0.525 87 Y N -0.739 119.667 120.300 0.176 0.000 2.479 87 Y HA 0.035 4.585 4.550 0.000 0.000 0.283 87 Y C 1.568 177.460 175.900 -0.013 0.000 1.109 87 Y CA 0.379 58.547 58.100 0.114 0.000 1.239 87 Y CB -0.067 38.438 38.460 0.075 0.000 1.108 87 Y HN -0.211 nan 8.280 nan 0.000 0.548 88 F N -1.018 118.887 119.950 -0.074 0.000 2.234 88 F HA -0.092 4.435 4.527 0.000 0.000 0.296 88 F C 2.209 177.982 175.800 -0.044 0.000 1.089 88 F CA 1.081 59.018 58.000 -0.105 0.000 1.343 88 F CB -1.012 37.950 39.000 -0.064 0.000 1.040 88 F HN -0.174 nan 8.300 nan 0.000 0.498 89 V N 0.210 120.215 119.914 0.153 0.000 2.222 89 V HA -0.337 3.783 4.120 0.000 0.000 0.240 89 V C 2.057 178.150 176.094 -0.001 0.000 1.040 89 V CA 2.242 64.580 62.300 0.063 0.000 0.988 89 V CB -0.931 30.931 31.823 0.065 0.000 0.633 89 V HN 0.178 nan 8.190 nan 0.000 0.452 90 D N -0.925 119.494 120.400 0.032 0.000 2.369 90 D HA -0.228 4.412 4.640 0.000 0.000 0.213 90 D C 1.546 177.792 176.300 -0.090 0.000 0.982 90 D CA 1.124 55.153 54.000 0.047 0.000 0.931 90 D CB -0.118 40.780 40.800 0.164 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.085 119.546 119.950 -0.531 0.000 2.135 91 F HA -0.019 4.508 4.527 0.000 0.000 0.280 91 F C 2.234 177.647 175.800 -0.646 0.000 1.109 91 F CA 0.770 58.113 58.000 -1.094 0.000 1.163 91 F CB -0.829 37.430 39.000 -1.235 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.181 120.765 119.914 -0.550 0.000 2.311 92 V HA -0.408 3.712 4.120 0.000 0.000 0.256 92 V C 2.163 178.020 176.094 -0.395 0.000 1.077 92 V CA 2.374 64.378 62.300 -0.493 0.000 1.067 92 V CB -1.095 30.625 31.823 -0.172 0.000 0.659 92 V HN 0.451 nan 8.190 nan 0.000 0.451 93 D N 0.527 120.775 120.400 -0.254 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 1.996 178.184 176.300 -0.187 0.000 0.995 93 D CA 1.751 55.663 54.000 -0.148 0.000 0.834 93 D CB -0.418 40.346 40.800 -0.059 0.000 0.967 93 D HN 0.387 nan 8.370 nan 0.000 0.446 94 N N -0.539 118.032 118.700 -0.214 0.000 2.513 94 N HA -0.109 4.631 4.740 0.000 0.000 0.187 94 N C 1.610 176.953 175.510 -0.278 0.000 1.056 94 N CA 0.430 53.386 53.050 -0.156 0.000 0.907 94 N CB 0.317 38.865 38.487 0.102 0.000 0.954 94 N HN 0.190 nan 8.380 nan 0.000 0.445 95 V N -0.256 119.369 119.914 -0.482 0.000 2.436 95 V HA -0.110 4.010 4.120 0.000 0.000 0.240 95 V C 2.496 178.445 176.094 -0.242 0.000 1.040 95 V CA 0.691 62.717 62.300 -0.457 0.000 1.052 95 V CB -0.552 30.851 31.823 -0.700 0.000 0.707 95 V HN 0.281 nan 8.190 nan 0.000 0.469 96 C N 0.674 119.848 119.300 -0.210 0.000 2.386 96 C HA -0.267 4.193 4.460 0.000 0.000 0.279 96 C C 2.994 177.943 174.990 -0.069 0.000 1.208 96 C CA 1.852 60.804 59.018 -0.109 0.000 1.747 96 C CB -1.032 26.659 27.740 -0.082 0.000 2.046 96 C HN 0.526 nan 8.230 nan 0.000 0.453 97 M N 0.467 120.022 119.600 -0.075 0.000 2.116 97 M HA -0.249 4.231 4.480 0.000 0.000 0.255 97 M C 1.753 178.018 176.300 -0.057 0.000 1.075 97 M CA 2.388 57.655 55.300 -0.055 0.000 1.087 97 M CB -1.112 31.423 32.600 -0.108 0.000 1.340 97 M HN 0.452 nan 8.290 nan 0.000 0.402 98 D N 0.320 120.672 120.400 -0.079 0.000 2.149 98 D HA -0.200 4.440 4.640 0.000 0.000 0.198 98 D C 1.751 178.043 176.300 -0.012 0.000 0.990 98 D CA 1.314 55.285 54.000 -0.049 0.000 0.839 98 D CB 0.062 40.835 40.800 -0.044 0.000 0.948 98 D HN 0.336 nan 8.370 nan 0.000 0.460 99 E N -1.098 119.095 120.200 -0.011 0.000 2.463 99 E HA 0.164 4.514 4.350 0.000 0.000 0.193 99 E C 0.761 177.393 176.600 0.054 0.000 1.041 99 E CA 0.031 56.442 56.400 0.018 0.000 0.879 99 E CB -0.066 29.636 29.700 0.003 0.000 0.997 99 E HN 0.276 nan 8.360 nan 0.000 0.478 100 M N 0.302 119.936 119.600 0.055 0.000 2.637 100 M HA 0.130 4.610 4.480 0.000 0.000 0.286 100 M C 0.347 176.722 176.300 0.125 0.000 1.246 100 M CA -0.093 55.266 55.300 0.099 0.000 0.978 100 M CB 0.790 33.438 32.600 0.080 0.000 1.417 100 M HN 0.184 nan 8.290 nan 0.000 0.487 101 V N -4.012 115.972 119.914 0.117 0.000 3.273 101 V HA 0.266 4.386 4.120 0.000 0.000 0.208 101 V C 0.600 176.769 176.094 0.125 0.000 1.464 101 V CA -0.493 61.886 62.300 0.132 0.000 1.270 101 V CB -0.087 31.795 31.823 0.098 0.000 1.161 101 V HN 0.244 nan 8.190 nan 0.000 0.512 102 R N 3.095 123.646 120.500 0.084 0.000 2.446 102 R HA 0.300 4.640 4.340 0.000 0.000 0.314 102 R C -0.281 176.053 176.300 0.058 0.000 1.003 102 R CA 0.404 56.540 56.100 0.060 0.000 1.018 102 R CB 0.088 30.412 30.300 0.040 0.000 0.945 102 R HN 0.682 nan 8.270 nan 0.000 0.419 103 E N 1.057 121.274 120.200 0.029 0.000 2.232 103 E HA 0.397 4.747 4.350 0.000 0.000 0.265 103 E C -0.578 175.993 176.600 -0.048 0.000 1.001 103 E CA -0.812 55.565 56.400 -0.040 0.000 0.870 103 E CB 1.924 31.556 29.700 -0.113 0.000 1.175 103 E HN 0.335 nan 8.360 nan 0.000 0.407 104 S N 0.113 115.765 115.700 -0.079 0.000 2.603 104 S HA 0.095 4.565 4.470 0.000 0.000 0.274 104 S C -0.066 174.488 174.600 -0.078 0.000 1.168 104 S CA -0.453 57.714 58.200 -0.055 0.000 0.963 104 S CB 1.335 64.521 63.200 -0.023 0.000 1.078 104 S HN 0.590 nan 8.310 nan 0.000 0.477 105 Q N 3.156 122.915 119.800 -0.068 0.000 1.961 105 Q HA -0.043 4.297 4.340 0.000 0.000 0.197 105 Q C 2.151 178.119 176.000 -0.053 0.000 0.977 105 Q CA 0.678 56.438 55.803 -0.071 0.000 0.830 105 Q CB -0.316 28.387 28.738 -0.059 0.000 0.896 105 Q HN 0.766 nan 8.270 nan 0.000 0.437 106 R N 1.576 122.053 120.500 -0.038 0.000 2.410 106 R HA -0.204 4.136 4.340 0.000 0.000 0.207 106 R C 0.937 177.222 176.300 -0.026 0.000 1.020 106 R CA 1.876 57.959 56.100 -0.029 0.000 0.796 106 R CB -1.672 28.616 30.300 -0.020 0.000 0.771 106 R HN 0.199 nan 8.270 nan 0.000 0.435 107 N N 1.586 120.277 118.700 -0.016 0.000 3.331 107 N HA 0.156 4.896 4.740 0.000 0.000 0.303 107 N C 0.741 176.251 175.510 0.000 0.000 1.326 107 N CA 0.461 53.508 53.050 -0.005 0.000 1.207 107 N CB 0.223 38.712 38.487 0.004 0.000 1.477 107 N HN 0.515 nan 8.380 nan 0.000 0.541 108 G N 0.608 109.400 108.800 -0.014 0.000 2.448 108 G HA2 -0.185 3.775 3.960 0.000 0.000 0.218 108 G HA3 -0.185 3.775 3.960 0.000 0.000 0.218 108 G C 1.350 176.266 174.900 0.028 0.000 1.135 108 G CA 0.661 45.753 45.100 -0.014 0.000 0.784 108 G HN 0.590 nan 8.290 nan 0.000 0.543 109 I N 0.908 121.497 120.570 0.033 0.000 2.567 109 I HA 0.295 4.465 4.170 0.000 0.000 0.257 109 I C 1.525 177.749 176.117 0.178 0.000 1.184 109 I CA 0.242 61.589 61.300 0.078 0.000 1.451 109 I CB -0.267 37.736 38.000 0.005 0.000 1.089 109 I HN 0.153 nan 8.210 nan 0.000 0.441 110 A N 0.757 123.656 122.820 0.131 0.000 2.240 110 A HA 0.682 5.002 4.320 0.000 0.000 0.292 110 A C -2.316 175.339 177.584 0.118 0.000 1.121 110 A CA -1.297 50.830 52.037 0.150 0.000 0.851 110 A CB -0.782 18.275 19.000 0.095 0.000 1.167 110 A HN 0.210 nan 8.150 nan 0.000 0.503 111 P HA 0.189 nan 4.420 nan 0.000 0.270 111 P C -0.096 177.224 177.300 0.032 0.000 1.223 111 P CA 0.052 63.178 63.100 0.045 0.000 0.785 111 P CB 0.599 32.309 31.700 0.018 0.000 0.923 112 Q N -0.447 119.366 119.800 0.022 0.000 2.462 112 Q HA 0.084 4.424 4.340 0.000 0.000 0.194 112 Q C 0.497 176.501 176.000 0.007 0.000 0.694 112 Q CA 0.414 56.227 55.803 0.017 0.000 0.873 112 Q CB -1.057 27.696 28.738 0.025 0.000 1.261 112 Q HN 0.595 nan 8.270 nan 0.000 0.531 113 S N 2.317 118.021 115.700 0.008 0.000 2.559 113 S HA -0.026 4.444 4.470 0.000 0.000 0.282 113 S C 0.502 175.100 174.600 -0.002 0.000 1.336 113 S CA 0.076 58.279 58.200 0.006 0.000 1.037 113 S CB 0.494 63.698 63.200 0.007 0.000 0.853 113 S HN 0.068 nan 8.310 nan 0.000 0.523 114 D N 1.737 122.136 120.400 -0.001 0.000 2.350 114 D HA 0.002 4.642 4.640 0.000 0.000 0.216 114 D C 1.642 177.928 176.300 -0.023 0.000 0.968 114 D CA 0.915 54.902 54.000 -0.022 0.000 0.894 114 D CB -0.218 40.571 40.800 -0.018 0.000 0.909 114 D HN 0.567 nan 8.370 nan 0.000 0.520 115 S N 0.121 115.842 115.700 0.034 0.000 2.371 115 S HA -0.017 4.453 4.470 0.000 0.000 0.219 115 S C 1.727 176.385 174.600 0.097 0.000 1.040 115 S CA 0.017 58.295 58.200 0.130 0.000 0.958 115 S CB 0.061 63.336 63.200 0.125 0.000 0.860 115 S HN 0.140 nan 8.310 nan 0.000 0.487 116 L N 2.063 123.298 121.223 0.019 0.000 2.095 116 L HA 0.231 4.571 4.340 0.000 0.000 0.204 116 L C 2.169 179.006 176.870 -0.055 0.000 1.080 116 L CA 1.470 56.298 54.840 -0.020 0.000 0.759 116 L CB -0.587 41.454 42.059 -0.030 0.000 0.914 116 L HN 0.032 nan 8.230 nan 0.000 0.439 117 R N 0.197 120.668 120.500 -0.047 0.000 2.185 117 R HA -0.230 4.110 4.340 0.000 0.000 0.247 117 R C 2.200 178.435 176.300 -0.107 0.000 1.159 117 R CA 1.769 57.833 56.100 -0.060 0.000 0.988 117 R CB -0.392 29.881 30.300 -0.044 0.000 0.871 117 R HN 0.413 nan 8.270 nan 0.000 0.458 118 K N -0.701 119.612 120.400 -0.145 0.000 2.361 118 K HA 0.086 4.406 4.320 0.000 0.000 0.196 118 K C 1.538 177.857 176.600 -0.468 0.000 1.039 118 K CA 0.379 56.515 56.287 -0.251 0.000 1.001 118 K CB 0.205 32.536 32.500 -0.282 0.000 0.795 118 K HN 0.190 nan 8.250 nan 0.000 0.495 119 L N 0.385 121.401 121.223 -0.345 0.000 2.131 119 L HA -0.078 4.262 4.340 0.000 0.000 0.206 119 L C 2.225 178.904 176.870 -0.318 0.000 1.087 119 L CA 1.058 55.630 54.840 -0.448 0.000 0.767 119 L CB -0.464 41.497 42.059 -0.164 0.000 0.917 119 L HN 0.175 nan 8.230 nan 0.000 0.441 120 S N 0.285 115.881 115.700 -0.173 0.000 2.500 120 S HA -0.026 4.444 4.470 0.000 0.000 0.239 120 S C 1.338 175.899 174.600 -0.065 0.000 0.989 120 S CA 0.191 58.344 58.200 -0.078 0.000 0.951 120 S CB -1.247 61.930 63.200 -0.038 0.000 0.759 120 S HN 0.343 nan 8.310 nan 0.000 0.523 121 G N 1.117 109.824 108.800 -0.155 0.000 2.670 121 G HA2 0.261 4.221 3.960 0.000 0.000 0.233 121 G HA3 0.261 4.221 3.960 0.000 0.000 0.233 121 G C 0.562 175.512 174.900 0.083 0.000 1.251 121 G CA -0.091 44.973 45.100 -0.059 0.000 0.849 121 G HN 0.331 nan 8.290 nan 0.000 0.588 122 L N 0.651 121.947 121.223 0.121 0.000 2.072 122 L HA 0.040 4.380 4.340 0.000 0.000 0.205 122 L C 2.892 179.879 176.870 0.195 0.000 1.079 122 L CA 2.105 57.026 54.840 0.135 0.000 0.752 122 L CB -0.406 41.707 42.059 0.091 0.000 0.906 122 L HN 0.770 nan 8.230 nan 0.000 0.436 123 K N -1.779 118.767 120.400 0.244 0.000 2.589 123 K HA -0.173 4.147 4.320 0.000 0.000 0.195 123 K C 1.247 177.906 176.600 0.098 0.000 1.040 123 K CA 1.467 57.852 56.287 0.164 0.000 0.950 123 K CB -0.483 32.089 32.500 0.121 0.000 0.781 123 K HN 0.267 nan 8.250 nan 0.000 0.486 124 F N 1.171 121.130 119.950 0.016 0.000 2.602 124 F HA 0.235 4.762 4.527 0.000 0.000 0.284 124 F C 2.011 177.820 175.800 0.014 0.000 1.111 124 F CA -0.251 57.755 58.000 0.010 0.000 1.405 124 F CB -0.064 38.947 39.000 0.019 0.000 1.121 124 F HN -0.199 nan 8.300 nan 0.000 0.603 125 K N 0.953 121.485 120.400 0.219 0.000 2.304 125 K HA -0.172 4.148 4.320 0.000 0.000 0.204 125 K C 1.253 177.912 176.600 0.097 0.000 1.044 125 K CA 0.920 57.289 56.287 0.136 0.000 0.932 125 K CB -0.212 32.353 32.500 0.108 0.000 0.735 125 K HN 0.034 nan 8.250 nan 0.000 0.468 126 R N 0.252 120.792 120.500 0.068 0.000 3.345 126 R HA -0.054 4.286 4.340 0.000 0.000 0.211 126 R C 0.441 176.759 176.300 0.030 0.000 1.921 126 R CA 0.507 56.627 56.100 0.033 0.000 1.609 126 R CB -0.310 29.985 30.300 -0.009 0.000 1.039 126 R HN 0.361 nan 8.270 nan 0.000 0.537 127 I N -2.888 117.719 120.570 0.062 0.000 5.046 127 I HA -0.019 4.151 4.170 0.000 0.000 0.341 127 I C 0.397 176.581 176.117 0.112 0.000 1.257 127 I CA -0.567 60.768 61.300 0.058 0.000 1.421 127 I CB -0.026 37.995 38.000 0.035 0.000 1.495 127 I HN 0.026 nan 8.210 nan 0.000 0.518 128 N N 2.900 121.684 118.700 0.140 0.000 2.139 128 N HA -0.047 4.693 4.740 0.000 0.000 0.251 128 N C -0.855 174.835 175.510 0.300 0.000 1.227 128 N CA 1.327 54.495 53.050 0.198 0.000 0.839 128 N CB 0.504 39.087 38.487 0.160 0.000 1.081 128 N HN 0.187 nan 8.380 nan 0.000 0.460 129 F N 0.867 120.882 119.950 0.108 0.000 2.765 129 F HA 0.115 4.642 4.527 0.000 0.000 0.313 129 F C -1.057 174.825 175.800 0.137 0.000 1.136 129 F CA -1.067 56.985 58.000 0.087 0.000 0.952 129 F CB 0.464 39.488 39.000 0.040 0.000 1.268 129 F HN 0.481 nan 8.300 nan 0.000 0.441 130 D N 3.556 123.504 120.400 -0.755 0.000 3.126 130 D HA -0.277 4.363 4.640 0.000 0.000 0.197 130 D C -0.411 175.980 176.300 0.151 0.000 1.254 130 D CA 1.131 54.857 54.000 -0.457 0.000 0.785 130 D CB -0.478 39.893 40.800 -0.715 0.000 0.861 130 D HN 0.689 nan 8.370 nan 0.000 0.392 131 N N 0.975 119.769 118.700 0.158 0.000 3.250 131 N HA 0.067 4.807 4.740 0.000 0.000 0.307 131 N C 0.610 176.136 175.510 0.027 0.000 1.355 131 N CA -0.032 53.116 53.050 0.164 0.000 1.192 131 N CB 0.396 38.868 38.487 -0.025 0.000 1.478 131 N HN 0.214 nan 8.380 nan 0.000 0.543 132 S N -1.398 114.365 115.700 0.105 0.000 2.597 132 S HA 0.027 4.497 4.470 0.000 0.000 0.224 132 S C 0.702 175.341 174.600 0.065 0.000 0.955 132 S CA -0.623 57.603 58.200 0.043 0.000 0.933 132 S CB 0.448 63.665 63.200 0.028 0.000 0.788 132 S HN 0.140 nan 8.310 nan 0.000 0.488 133 S N 2.074 117.841 115.700 0.112 0.000 2.416 133 S HA 0.190 4.660 4.470 0.000 0.000 0.302 133 S C 1.136 175.777 174.600 0.070 0.000 1.120 133 S CA -0.466 57.816 58.200 0.137 0.000 1.067 133 S CB 0.048 63.429 63.200 0.303 0.000 1.057 133 S HN 0.585 nan 8.310 nan 0.000 0.518 134 E N 3.472 123.712 120.200 0.067 0.000 2.435 134 E HA -0.333 4.017 4.350 0.000 0.000 0.242 134 E C 0.468 177.035 176.600 -0.055 0.000 1.125 134 E CA 2.386 58.789 56.400 0.005 0.000 1.067 134 E CB -0.249 29.492 29.700 0.069 0.000 0.903 134 E HN 0.928 nan 8.360 nan 0.000 0.466 135 Y N -0.684 119.596 120.300 -0.032 0.000 2.220 135 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 135 Y C 2.128 178.050 175.900 0.036 0.000 1.129 135 Y CA 1.128 59.261 58.100 0.056 0.000 1.161 135 Y CB -0.329 38.229 38.460 0.163 0.000 0.997 135 Y HN 0.228 nan 8.280 nan 0.000 0.522 136 I N 0.446 121.031 120.570 0.026 0.000 2.252 136 I HA -0.214 3.956 4.170 0.000 0.000 0.245 136 I C 2.284 178.363 176.117 -0.063 0.000 1.102 136 I CA 1.547 62.779 61.300 -0.115 0.000 1.385 136 I CB -0.739 36.838 38.000 -0.705 0.000 1.064 136 I HN 0.299 nan 8.210 nan 0.000 0.414 137 E N 0.303 120.425 120.200 -0.130 0.000 2.169 137 E HA -0.304 4.046 4.350 0.000 0.000 0.202 137 E C 1.693 178.223 176.600 -0.117 0.000 1.016 137 E CA 1.769 58.099 56.400 -0.117 0.000 0.817 137 E CB -0.164 29.456 29.700 -0.133 0.000 0.736 137 E HN 0.601 nan 8.360 nan 0.000 0.462 138 N N -0.250 118.344 118.700 -0.177 0.000 2.395 138 N HA -0.102 4.638 4.740 0.000 0.000 0.175 138 N C 1.450 176.946 175.510 -0.024 0.000 1.029 138 N CA 0.607 53.523 53.050 -0.224 0.000 0.897 138 N CB -0.312 37.780 38.487 -0.658 0.000 0.991 138 N HN 0.417 nan 8.380 nan 0.000 0.441 139 W N 3.189 124.459 121.300 -0.050 0.000 2.353 139 W HA -0.109 4.551 4.660 0.000 0.000 0.319 139 W C 1.579 178.095 176.519 -0.005 0.000 1.207 139 W CA 1.128 58.484 57.345 0.019 0.000 1.291 139 W CB -0.724 28.757 29.460 0.035 0.000 1.159 139 W HN 0.020 nan 8.180 nan 0.000 0.478 140 N N 1.008 119.893 118.700 0.308 0.000 2.011 140 N HA -0.244 4.496 4.740 0.000 0.000 0.199 140 N C 1.984 177.492 175.510 -0.003 0.000 1.047 140 N CA 2.609 55.775 53.050 0.193 0.000 0.863 140 N CB -1.177 37.393 38.487 0.138 0.000 1.056 140 N HN 0.240 nan 8.380 nan 0.000 0.427 141 L N 1.161 122.366 121.223 -0.030 0.000 2.283 141 L HA -0.219 4.121 4.340 0.000 0.000 0.217 141 L C 2.569 179.384 176.870 -0.092 0.000 1.104 141 L CA 1.181 55.986 54.840 -0.059 0.000 0.772 141 L CB -0.390 41.627 42.059 -0.070 0.000 0.899 141 L HN 0.336 nan 8.230 nan 0.000 0.439 142 Q N 0.488 120.195 119.800 -0.156 0.000 2.165 142 Q HA -0.151 4.189 4.340 0.000 0.000 0.197 142 Q C 1.790 177.648 176.000 -0.236 0.000 0.952 142 Q CA 1.239 56.917 55.803 -0.208 0.000 0.848 142 Q CB 0.004 28.566 28.738 -0.292 0.000 0.931 142 Q HN 0.428 nan 8.270 nan 0.000 0.470 143 N N 0.372 118.895 118.700 -0.295 0.000 2.520 143 N HA -0.080 4.660 4.740 0.000 0.000 0.185 143 N C 1.199 176.666 175.510 -0.071 0.000 1.068 143 N CA 0.718 53.653 53.050 -0.192 0.000 0.911 143 N CB 0.127 38.568 38.487 -0.076 0.000 0.961 143 N HN 0.148 nan 8.380 nan 0.000 0.446 144 R N -0.301 120.162 120.500 -0.061 0.000 2.312 144 R HA 0.298 4.638 4.340 0.000 0.000 0.205 144 R C -0.359 175.916 176.300 -0.042 0.000 0.904 144 R CA -0.135 55.947 56.100 -0.031 0.000 1.052 144 R CB 0.368 30.658 30.300 -0.017 0.000 1.014 144 R HN 0.064 nan 8.270 nan 0.000 0.503 145 R N 1.382 121.842 120.500 -0.066 0.000 2.779 145 R HA -0.154 4.186 4.340 0.000 0.000 0.301 145 R C -1.090 175.181 176.300 -0.049 0.000 0.963 145 R CA 0.447 56.510 56.100 -0.062 0.000 0.683 145 R CB -1.311 28.960 30.300 -0.048 0.000 1.794 145 R HN 0.319 nan 8.270 nan 0.000 0.458 146 Q N -0.002 119.765 119.800 -0.054 0.000 2.630 146 Q HA 0.307 4.647 4.340 0.000 0.000 0.295 146 Q C -0.777 175.198 176.000 -0.041 0.000 0.944 146 Q CA -1.214 54.563 55.803 -0.042 0.000 0.766 146 Q CB 2.171 30.887 28.738 -0.037 0.000 1.471 146 Q HN 0.301 nan 8.270 nan 0.000 0.416 147 R N 1.698 122.180 120.500 -0.031 0.000 2.483 147 R HA 0.014 4.354 4.340 0.000 0.000 0.329 147 R C 0.332 176.616 176.300 -0.027 0.000 0.961 147 R CA 0.745 56.831 56.100 -0.022 0.000 1.041 147 R CB 0.137 30.427 30.300 -0.016 0.000 0.930 147 R HN 0.737 nan 8.270 nan 0.000 0.413 148 T N 1.454 116.002 114.554 -0.010 0.000 4.143 148 T HA 0.630 4.980 4.350 0.000 0.000 0.317 148 T C 0.668 175.353 174.700 -0.024 0.000 1.184 148 T CA -0.036 62.051 62.100 -0.021 0.000 0.934 148 T CB 0.563 69.472 68.868 0.068 0.000 2.144 148 T HN 0.671 nan 8.240 nan 0.000 0.495 149 G N -0.104 108.698 108.800 0.003 0.000 2.462 149 G HA2 0.395 4.355 3.960 0.000 0.000 0.424 149 G HA3 0.395 4.355 3.960 0.000 0.000 0.424 149 G C -1.478 173.312 174.900 -0.183 0.000 1.573 149 G CA -1.112 44.021 45.100 0.054 0.000 0.913 149 G HN 0.582 nan 8.290 nan 0.000 0.672 150 F N -0.075 119.947 119.950 0.120 0.000 2.650 150 F HA 0.849 5.376 4.527 0.000 0.000 0.320 150 F C 0.480 176.375 175.800 0.160 0.000 1.091 150 F CA -1.027 57.010 58.000 0.062 0.000 0.962 150 F CB 2.325 41.347 39.000 0.037 0.000 1.363 150 F HN 0.393 nan 8.300 nan 0.000 0.482 151 T N 2.285 116.836 114.554 -0.005 0.000 2.792 151 T HA 0.722 5.072 4.350 0.000 0.000 0.280 151 T C -1.421 173.150 174.700 -0.215 0.000 0.990 151 T CA -0.347 61.785 62.100 0.054 0.000 0.960 151 T CB 0.383 69.263 68.868 0.021 0.000 0.939 151 T HN 0.232 nan 8.240 nan 0.000 0.439 152 F N 1.231 121.258 119.950 0.128 0.000 2.599 152 F HA 0.532 5.059 4.527 0.000 0.000 0.311 152 F C -0.072 175.815 175.800 0.146 0.000 1.076 152 F CA -1.326 56.746 58.000 0.121 0.000 0.937 152 F CB 1.368 40.417 39.000 0.083 0.000 1.282 152 F HN 0.527 nan 8.300 nan 0.000 0.460 153 H N 1.124 120.320 119.070 0.211 0.000 2.492 153 H HA 0.410 4.966 4.556 0.000 0.000 0.345 153 H C -0.324 175.073 175.328 0.116 0.000 1.136 153 H CA -1.422 54.702 56.048 0.127 0.000 1.202 153 H CB 1.361 31.168 29.762 0.075 0.000 1.524 153 H HN 0.583 nan 8.280 nan 0.000 0.506 154 K N 3.517 123.727 120.400 -0.318 0.000 3.602 154 K HA -0.141 4.179 4.320 0.000 0.000 0.274 154 K C -2.285 174.257 176.600 -0.098 0.000 0.864 154 K CA 0.443 56.574 56.287 -0.260 0.000 0.682 154 K CB -0.871 31.365 32.500 -0.439 0.000 1.576 154 K HN 0.595 nan 8.250 nan 0.000 0.447 155 P HA -0.139 nan 4.420 nan 0.000 0.271 155 P C -0.474 176.778 177.300 -0.081 0.000 1.228 155 P CA 0.241 63.318 63.100 -0.038 0.000 0.797 155 P CB 0.495 32.116 31.700 -0.131 0.000 0.914 156 N N 1.034 119.686 118.700 -0.079 0.000 2.904 156 N HA 0.144 4.884 4.740 0.000 0.000 0.257 156 N C 0.279 175.896 175.510 0.179 0.000 1.363 156 N CA -0.326 52.734 53.050 0.017 0.000 0.856 156 N CB -0.519 37.877 38.487 -0.152 0.000 1.166 156 N HN 0.204 nan 8.380 nan 0.000 0.499 157 I N 1.025 121.528 120.570 -0.111 0.000 3.265 157 I HA 0.348 4.518 4.170 0.000 0.000 0.282 157 I C -0.342 175.679 176.117 -0.160 0.000 1.207 157 I CA 0.440 61.612 61.300 -0.213 0.000 1.449 157 I CB 0.139 37.852 38.000 -0.479 0.000 1.121 157 I HN 0.133 nan 8.210 nan 0.000 0.442 158 F N 4.202 124.255 119.950 0.173 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.898 173.995 175.800 0.155 0.000 1.122 158 F CA -2.562 55.524 58.000 0.142 0.000 1.120 158 F CB 0.242 39.331 39.000 0.148 0.000 1.142 158 F HN -0.059 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.733 176.733 177.300 0.276 0.000 1.218 159 P CA -0.105 63.111 63.100 0.194 0.000 0.780 159 P CB 0.533 32.284 31.700 0.086 0.000 0.901 160 Y N 2.011 122.419 120.300 0.180 0.000 2.717 160 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 160 Y C 0.355 176.365 175.900 0.184 0.000 1.217 160 Y CA 1.194 59.406 58.100 0.187 0.000 1.506 160 Y CB 0.294 38.845 38.460 0.151 0.000 1.268 160 Y HN 0.338 nan 8.280 nan 0.000 0.561 161 S N 5.113 120.582 115.700 -0.386 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.585 172.837 174.600 -0.296 0.000 1.176 161 S CA -0.180 57.928 58.200 -0.152 0.000 1.014 161 S CB 0.253 63.563 63.200 0.184 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.356 125.959 122.820 -0.362 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.114 177.236 177.584 -0.390 0.000 1.200 162 A CA -0.437 51.392 52.037 -0.347 0.000 0.751 162 A CB 1.345 20.224 19.000 -0.201 0.000 1.161 162 A HN 0.957 nan 8.150 nan 0.000 0.459 163 S N 1.055 116.194 115.700 -0.935 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.541 172.262 174.600 -1.328 0.000 1.209 163 S CA -0.263 57.390 58.200 -0.911 0.000 0.884 163 S CB 0.929 63.759 63.200 -0.616 0.000 1.244 163 S HN 1.644 nan 8.310 nan 0.000 0.540 164 F N -0.628 118.780 119.950 -0.903 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.999 174.773 175.800 -0.048 0.000 1.126 164 F CA -0.637 57.058 58.000 -0.509 0.000 0.950 164 F CB 1.588 40.520 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.856 117.646 114.554 0.393 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.023 173.823 174.700 0.243 0.000 0.985 165 T CA -0.461 61.801 62.100 0.270 0.000 1.008 165 T CB 1.197 70.234 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.052 125.398 121.223 0.205 0.000 2.268 166 L HA 0.377 4.717 4.340 0.000 0.000 0.289 166 L C 1.188 178.038 176.870 -0.033 0.000 1.064 166 L CA -0.660 54.209 54.840 0.048 0.000 0.824 166 L CB 0.507 42.557 42.059 -0.015 0.000 1.202 166 L HN 0.628 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 0.516 175.967 175.510 -0.100 0.000 1.036 167 N CA 0.663 53.663 53.050 -0.083 0.000 0.901 167 N CB 0.480 38.910 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.033 121.458 120.500 -0.124 0.000 2.515 168 R HA 0.275 4.615 4.340 0.000 0.000 0.291 168 R C -1.398 174.790 176.300 -0.187 0.000 1.046 168 R CA -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.274 31.508 30.300 -0.109 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.079 118.657 115.700 -0.204 0.000 2.625 169 S HA 0.562 5.032 4.470 0.000 0.000 0.271 169 S C -1.546 172.879 174.600 -0.292 0.000 1.161 169 S CA -0.890 57.118 58.200 -0.320 0.000 0.820 169 S CB 2.400 65.372 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.961 118.596 119.800 -0.404 0.000 2.482 170 Q HA 0.509 4.849 4.340 0.000 0.000 0.286 170 Q C -3.041 172.726 176.000 -0.389 0.000 1.007 170 Q CA -1.745 53.888 55.803 -0.283 0.000 0.801 170 Q CB 0.209 28.851 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.130 178.475 177.300 0.075 0.000 1.158 171 P CA 3.348 66.413 63.100 -0.058 0.000 0.887 171 P CB -0.049 31.650 31.700 -0.002 0.000 0.792 172 A N -1.786 121.058 122.820 0.039 0.000 2.121 172 A HA -0.135 4.185 4.320 0.000 0.000 0.218 172 A C 0.347 178.068 177.584 0.229 0.000 1.154 172 A CA 0.958 53.074 52.037 0.131 0.000 0.679 172 A CB -1.497 17.550 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.525 118.540 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.171 175.527 175.328 0.047 0.000 1.176 173 H CA 0.943 56.949 56.048 -0.070 0.000 1.142 173 H CB -1.179 28.567 29.762 -0.027 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.180 119.298 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.330 176.825 176.300 0.325 0.000 1.114 174 D CA 0.064 54.222 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.198 0.000 0.984 174 D HN 0.392 nan 8.370 nan 0.000 0.505 175 N N 0.509 119.259 118.700 0.083 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.478 173.909 175.510 -0.206 0.000 1.466 175 N CA -0.299 52.840 53.050 0.149 0.000 0.751 175 N CB 0.179 38.844 38.487 0.297 0.000 1.317 175 N HN -0.030 nan 8.380 nan 0.000 0.525 176 L N 0.422 121.182 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.129 176.839 176.870 -0.267 0.000 1.059 176 L CA -0.673 53.786 54.840 -0.634 0.000 0.801 176 L CB 1.411 42.923 42.059 -0.910 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.032 120.541 119.600 -0.150 0.000 2.322 177 M HA 0.635 5.115 4.480 0.000 0.000 0.285 177 M C -0.896 175.205 176.300 -0.332 0.000 1.119 177 M CA -0.082 55.140 55.300 -0.131 0.000 0.953 177 M CB 1.758 34.313 32.600 -0.074 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.272 110.613 108.800 -0.765 0.000 2.360 178 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 178 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 178 G C -1.445 172.854 174.900 -1.002 0.000 1.256 178 G CA 0.126 44.836 45.100 -0.651 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -2.000 112.317 114.554 -0.395 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.243 174.581 174.700 0.207 0.000 1.108 179 T CA -0.369 61.651 62.100 -0.132 0.000 1.004 179 T CB 1.861 70.787 68.868 0.097 0.000 1.159 179 T HN 1.526 nan 8.240 nan 0.000 0.499 180 M N 0.605 120.235 119.600 0.051 0.000 2.501 180 M HA 0.915 5.395 4.480 0.000 0.000 0.293 180 M C -1.952 174.014 176.300 -0.556 0.000 1.192 180 M CA -0.859 54.229 55.300 -0.354 0.000 0.886 180 M CB 2.243 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 1.947 122.940 121.300 -0.513 0.000 2.988 181 W HA 0.808 5.468 4.660 0.000 0.000 0.355 181 W C -2.822 173.771 176.519 0.124 0.000 1.233 181 W CA -1.139 56.060 57.345 -0.245 0.000 1.176 181 W CB 1.001 30.240 29.460 -0.369 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.372 124.879 121.223 0.472 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.888 175.126 176.870 0.240 0.000 0.971 182 L CA -0.644 54.356 54.840 0.267 0.000 0.857 182 L CB 1.307 43.488 42.059 0.203 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.875 123.696 118.700 0.202 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.020 174.590 175.510 0.168 0.000 0.985 183 N CA -0.258 52.854 53.050 0.104 0.000 0.921 183 N CB 2.104 40.592 38.487 0.002 0.000 1.149 183 N HN 0.768 nan 8.380 nan 0.000 0.492 184 A N 0.612 123.614 122.820 0.304 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.508 177.584 0.394 0.000 1.054 184 A CA -0.029 52.229 52.037 0.368 0.000 0.756 184 A CB 0.621 19.834 19.000 0.355 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.880 110.901 108.800 0.368 0.000 2.601 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.306 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.306 185 G C 1.271 176.261 174.900 0.149 0.000 1.172 185 G CA 1.321 46.561 45.100 0.233 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.363 116.152 115.700 0.148 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.304 175.119 174.600 0.359 0.000 0.994 186 S CA 1.032 59.297 58.200 0.107 0.000 0.956 186 S CB 0.874 64.093 63.200 0.032 0.000 0.870 186 S HN 0.906 nan 8.310 nan 0.000 0.494 187 E N 0.654 121.119 120.200 0.443 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.534 175.237 176.600 0.284 0.000 0.892 187 E CA -0.927 55.680 56.400 0.346 0.000 0.775 187 E CB 1.502 31.326 29.700 0.207 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.771 123.440 120.570 0.166 0.000 2.533 188 I HA 0.275 4.445 4.170 0.000 0.000 0.290 188 I C -0.740 175.433 176.117 0.092 0.000 1.056 188 I CA -0.594 60.745 61.300 0.064 0.000 1.057 188 I CB 2.099 40.080 38.000 -0.030 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.715 124.590 119.800 0.126 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.589 174.545 176.000 0.222 0.000 1.048 189 Q CA -0.644 55.241 55.803 0.136 0.000 0.792 189 Q CB 3.714 32.510 28.738 0.096 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.117 121.082 119.914 0.085 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.788 174.292 176.094 -0.023 0.000 1.099 190 V CA -0.343 61.946 62.300 -0.019 0.000 0.920 190 V CB 1.912 33.548 31.823 -0.310 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.135 126.964 122.820 0.014 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.075 177.500 177.584 -0.015 0.000 1.068 191 A CA -0.146 51.922 52.037 0.052 0.000 0.743 191 A CB 1.880 20.995 19.000 0.192 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.706 109.397 108.800 -0.181 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 -0.729 173.708 174.900 -0.772 0.000 1.194 192 G CA -0.481 43.840 45.100 -1.299 0.000 0.922 192 G HN 1.000 nan 8.290 nan 0.000 0.467 193 F N 0.537 120.268 119.950 -0.366 0.000 2.563 193 F HA 0.793 5.320 4.527 0.000 0.000 0.316 193 F C -1.037 174.970 175.800 0.345 0.000 1.076 193 F CA -1.811 56.275 58.000 0.142 0.000 0.921 193 F CB 2.779 41.965 39.000 0.310 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.941 122.672 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.136 176.409 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.440 41.378 40.800 0.230 0.000 1.257 194 D HN 0.700 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 -0.235 4.315 4.550 0.000 0.000 0.288 195 Y C 2.455 178.217 175.900 -0.229 0.000 1.155 195 Y CA 1.078 59.254 58.100 0.127 0.000 1.203 195 Y CB 0.257 38.793 38.460 0.126 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.166 114.380 115.700 -0.257 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.095 175.424 174.600 -0.451 0.000 0.967 196 S CA 0.189 57.893 58.200 -0.827 0.000 0.920 196 S CB -0.616 62.374 63.200 -0.351 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 0.994 120.153 119.300 -0.236 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.398 176.260 174.990 -0.214 0.000 1.409 197 C CA 0.157 59.007 59.018 -0.280 0.000 2.024 197 C CB -3.001 24.382 27.740 -0.596 0.000 1.286 197 C HN 2.155 nan 8.230 nan 0.000 0.746 198 A N -0.860 121.877 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.737 177.584 -0.086 0.000 1.484 198 A CA 1.436 53.408 52.037 -0.107 0.000 0.813 198 A CB -1.799 17.139 19.000 -0.103 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.135 120.656 120.570 -0.083 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.389 177.508 176.117 0.003 0.000 1.111 199 I CA 2.506 63.792 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 0.522 119.223 118.700 0.001 0.000 2.204 200 N HA 0.321 5.061 4.740 0.000 0.000 0.219 200 N C 0.026 175.523 175.510 -0.021 0.000 1.151 200 N CA 0.394 53.447 53.050 0.005 0.000 0.867 200 N CB 0.363 38.866 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.080 124.874 122.820 -0.043 0.000 2.316 201 A HA 0.457 4.777 4.320 0.000 0.000 0.284 201 A C -2.165 175.385 177.584 -0.057 0.000 1.115 201 A CA -1.262 50.737 52.037 -0.064 0.000 0.812 201 A CB 0.179 19.122 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.179 nan 4.420 nan 0.000 0.263 202 P C 0.452 177.720 177.300 -0.054 0.000 1.195 202 P CA 1.455 64.524 63.100 -0.052 0.000 0.762 202 P CB 0.918 32.583 31.700 -0.058 0.000 0.799 203 A N 3.918 126.714 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.816 178.376 177.584 -0.040 0.000 1.351 203 A CA 1.214 53.230 52.037 -0.036 0.000 0.904 203 A CB -2.968 16.009 19.000 -0.038 0.000 1.076 203 A HN 0.713 nan 8.150 nan 0.000 0.729 204 N N -1.803 116.869 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.159 175.312 175.510 -0.066 0.000 1.072 204 N CA 1.349 54.367 53.050 -0.054 0.000 0.710 204 N CB -1.102 37.359 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.068 114.574 114.554 -0.079 0.000 2.881 205 T HA 0.407 4.757 4.350 0.000 0.000 0.290 205 T C -0.569 174.038 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.488 62.100 -0.093 0.000 0.978 205 T CB 2.101 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 2.588 122.261 119.800 -0.212 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.681 174.948 176.000 -0.619 0.000 0.985 206 Q CA -0.677 54.880 55.803 -0.410 0.000 0.849 206 Q CB 1.497 29.968 28.738 -0.443 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.067 122.497 119.800 -0.617 0.000 2.259 207 Q HA 0.570 4.910 4.340 0.000 0.000 0.249 207 Q C -1.579 173.874 176.000 -0.911 0.000 0.914 207 Q CA 0.142 55.600 55.803 -0.574 0.000 0.904 207 Q CB 0.614 29.149 28.738 -0.337 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.850 120.504 119.950 -0.492 0.000 2.620 208 F HA 0.594 5.121 4.527 0.000 0.000 0.320 208 F C -0.235 175.170 175.800 -0.659 0.000 1.069 208 F CA -0.863 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.314 40.584 39.000 -1.216 0.000 1.322 208 F HN 0.558 nan 8.300 nan 0.000 0.479 209 E N 0.513 120.591 120.200 -0.203 0.000 2.363 209 E HA 0.309 4.659 4.350 0.000 0.000 0.281 209 E C -2.224 174.430 176.600 0.091 0.000 0.953 209 E CA -0.753 55.608 56.400 -0.065 0.000 0.778 209 E CB 1.968 31.618 29.700 -0.083 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.596 122.681 119.070 0.024 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.527 173.726 175.328 -0.125 0.000 1.004 210 H CA -0.323 55.684 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 0.428 nan 8.280 nan 0.000 0.522 211 I N 5.486 125.726 120.570 -0.551 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.735 175.035 176.117 -0.577 0.000 1.001 211 I CA -0.985 60.055 61.300 -0.432 0.000 1.119 211 I CB 1.963 39.806 38.000 -0.262 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.771 125.453 119.914 -0.388 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.498 175.554 176.094 -0.070 0.000 1.027 212 V CA -0.698 61.418 62.300 -0.308 0.000 0.855 212 V CB 1.640 33.227 31.823 -0.393 0.000 0.995 212 V HN 0.664 nan 8.190 nan 0.000 0.424 213 Q N 4.748 124.529 119.800 -0.032 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 -0.449 55.382 55.803 0.046 0.000 0.900 213 Q CB 1.916 30.654 28.738 0.000 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.308 123.632 121.223 0.169 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.375 178.287 176.870 0.070 0.000 1.158 214 L CA -0.444 54.488 54.840 0.153 0.000 0.819 214 L CB 0.373 42.486 42.059 0.091 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.156 121.693 120.500 0.062 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.158 176.480 176.300 0.038 0.000 1.011 215 R CA 0.380 56.513 56.100 0.056 0.000 1.007 215 R CB -0.106 30.246 30.300 0.088 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.178 120.325 120.500 0.006 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.843 175.388 176.300 -0.115 0.000 0.998 216 R CA -1.014 55.062 56.100 -0.040 0.000 0.900 216 R CB 1.935 32.229 30.300 -0.009 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.442 123.275 119.914 -0.135 0.000 2.715 217 V HA 0.244 4.364 4.120 0.000 0.000 0.299 217 V C 0.495 176.412 176.094 -0.294 0.000 1.054 217 V CA -0.046 62.124 62.300 -0.217 0.000 1.077 217 V CB 0.807 32.547 31.823 -0.138 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.872 125.775 121.223 -0.534 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.224 176.883 176.870 -0.350 0.000 1.014 218 L CA -0.351 54.211 54.840 -0.463 0.000 0.814 218 L CB 2.245 43.967 42.059 -0.562 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.018 111.466 114.554 -0.117 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.367 175.102 174.700 0.058 0.000 1.052 219 T CA 0.028 62.127 62.100 -0.002 0.000 1.017 219 T CB 1.659 70.534 68.868 0.011 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.737 112.865 114.554 0.080 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.343 175.095 174.700 0.088 0.000 0.759 220 T CA 0.316 62.462 62.100 0.076 0.000 1.899 220 T CB -2.739 66.168 68.868 0.064 0.000 1.822 220 T HN 1.778 nan 8.240 nan 0.000 0.778 221 A N 0.809 123.699 122.820 0.117 0.000 2.362 221 A HA 0.590 4.910 4.320 0.000 0.000 0.276 221 A C 0.680 178.287 177.584 0.038 0.000 1.153 221 A CA -0.264 51.846 52.037 0.121 0.000 0.813 221 A CB 0.595 19.753 19.000 0.265 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.688 118.273 114.554 0.052 0.000 2.743 222 T HA 0.543 4.893 4.350 0.000 0.000 0.292 222 T C -0.211 174.507 174.700 0.031 0.000 0.972 222 T CA 0.284 62.398 62.100 0.024 0.000 0.967 222 T CB -0.040 68.856 68.868 0.047 0.000 0.926 222 T HN 0.450 nan 8.240 nan 0.000 0.459 223 I N 2.287 122.849 120.570 -0.014 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.136 176.265 176.117 0.020 0.000 1.049 223 I CA -0.806 60.507 61.300 0.022 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 6.497 121.089 114.554 0.064 0.000 2.767 224 T HA 0.453 4.803 4.350 0.000 0.000 0.284 224 T C -0.639 174.116 174.700 0.092 0.000 0.973 224 T CA -0.359 61.780 62.100 0.064 0.000 0.996 224 T CB 0.950 69.861 68.868 0.071 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.534 126.820 121.223 0.105 0.000 2.356 225 L HA 0.662 5.002 4.340 0.000 0.000 0.277 225 L C -1.540 175.473 176.870 0.237 0.000 0.996 225 L CA -0.746 54.193 54.840 0.166 0.000 0.822 225 L CB 1.245 43.401 42.059 0.162 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.216 127.531 121.223 0.154 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.374 174.360 176.870 -0.227 0.000 0.998 226 L CA -1.718 53.116 54.840 -0.010 0.000 0.817 226 L CB 2.854 44.891 42.059 -0.037 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.249 nan 4.420 nan 0.000 0.276 227 P C -1.397 175.717 177.300 -0.309 0.000 1.244 227 P CA 0.016 62.725 63.100 -0.652 0.000 0.801 227 P CB 0.846 31.934 31.700 -1.021 0.000 1.006 228 D N -1.701 118.570 120.400 -0.215 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.850 175.397 176.300 -0.088 0.000 3.140 228 D CA 0.642 54.569 54.000 -0.122 0.000 2.729 228 D CB -1.169 39.571 40.800 -0.099 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.067 124.865 122.820 -0.037 0.000 2.536 229 A HA 0.462 4.782 4.320 0.000 0.000 0.329 229 A C 1.141 178.697 177.584 -0.046 0.000 1.321 229 A CA -0.474 51.558 52.037 -0.009 0.000 0.804 229 A CB 0.423 19.506 19.000 0.138 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.105 121.267 120.200 -0.062 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.910 178.463 176.600 -0.079 0.000 0.998 230 E CA 1.441 57.821 56.400 -0.033 0.000 0.806 230 E CB 0.000 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 -0.266 0.000 2.159 231 R HA -0.119 4.221 4.340 0.000 0.000 0.237 231 R C 0.601 176.295 176.300 -1.011 0.000 1.131 231 R CA 1.099 56.881 56.100 -0.529 0.000 0.982 231 R CB 0.015 29.811 30.300 -0.840 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.857 118.937 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.670 176.331 175.800 -0.230 0.000 1.169 232 F CA -0.575 57.258 58.000 -0.279 0.000 1.299 232 F CB 1.373 40.352 39.000 -0.036 0.000 0.962 232 F HN -0.101 nan 8.300 nan 0.000 0.506 233 S N 0.053 115.595 115.700 -0.264 0.000 2.578 233 S HA 0.220 4.690 4.470 0.000 0.000 0.231 233 S C -0.130 174.407 174.600 -0.104 0.000 0.994 233 S CA -0.246 57.885 58.200 -0.116 0.000 0.956 233 S CB -0.137 63.059 63.200 -0.005 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.175 120.082 119.950 -0.071 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.337 172.373 175.800 -0.150 0.000 1.057 234 F CA -3.690 54.247 58.000 -0.105 0.000 0.957 234 F CB -0.490 38.474 39.000 -0.060 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.273 nan 4.420 nan 0.000 0.264 235 P C -1.076 176.324 177.300 0.166 0.000 1.193 235 P CA 0.015 63.124 63.100 0.016 0.000 0.763 235 P CB 0.506 32.278 31.700 0.120 0.000 0.810 236 R N 1.466 122.020 120.500 0.090 0.000 2.740 236 R HA 0.640 4.980 4.340 0.000 0.000 0.273 236 R C -1.449 174.889 176.300 0.063 0.000 0.998 236 R CA -1.111 55.047 56.100 0.095 0.000 0.900 236 R CB 2.083 32.392 30.300 0.016 0.000 1.223 236 R HN 0.134 nan 8.270 nan 0.000 0.466 237 V N 4.060 123.968 119.914 -0.010 0.000 2.378 237 V HA 0.477 4.597 4.120 0.000 0.000 0.288 237 V C -0.320 175.606 176.094 -0.280 0.000 1.016 237 V CA -0.451 61.795 62.300 -0.089 0.000 0.840 237 V CB 1.360 33.175 31.823 -0.014 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 3.921 124.119 120.570 -0.619 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.151 175.955 176.117 -0.521 0.000 1.025 238 I CA -0.691 60.160 61.300 -0.749 0.000 1.086 238 I CB 2.133 39.237 38.000 -1.493 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.995 120.606 118.700 -0.148 0.000 2.525 239 N HA 0.212 4.952 4.740 0.000 0.000 0.271 239 N C -0.325 175.392 175.510 0.345 0.000 1.194 239 N CA -0.424 52.670 53.050 0.073 0.000 0.964 239 N CB 0.768 39.316 38.487 0.101 0.000 1.126 239 N HN 0.667 nan 8.380 nan 0.000 0.452 240 S N 0.604 116.508 115.700 0.340 0.000 2.600 240 S HA 0.227 4.697 4.470 0.000 0.000 0.265 240 S C 1.377 176.239 174.600 0.436 0.000 1.325 240 S CA -0.483 57.964 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 1.331 124.412 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.718 179.368 177.584 0.109 0.000 1.177 241 A CA 1.889 54.042 52.037 0.194 0.000 0.636 241 A CB -1.113 17.954 19.000 0.112 0.000 0.815 241 A HN 0.980 nan 8.150 nan 0.000 0.449 242 D N -2.273 118.202 120.400 0.125 0.000 2.340 242 D HA 0.254 4.894 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 0.940 54.991 54.000 0.084 0.000 0.866 242 D CB -0.722 40.124 40.800 0.078 0.000 0.913 242 D HN 0.828 nan 8.370 nan 0.000 0.523 243 G N 0.114 108.979 108.800 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 1.202 176.148 174.900 0.077 0.000 0.975 243 G CA 0.645 45.800 45.100 0.092 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.555 121.314 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.362 178.986 177.584 0.066 0.000 1.156 244 A CA 2.534 54.613 52.037 0.069 0.000 0.683 244 A CB 0.105 19.148 19.000 0.071 0.000 0.808 244 A HN 1.454 nan 8.150 nan 0.000 0.455 245 T N -2.367 112.231 114.554 0.073 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.267 173.461 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.214 70.118 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 -0.877 173.851 174.700 0.048 0.000 1.027 246 T CA -0.897 61.206 62.100 0.005 0.000 0.988 246 T CB 1.196 70.045 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.796 122.992 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.723 174.858 176.519 0.104 0.000 1.100 247 W CA -1.805 55.485 57.345 -0.092 0.000 1.195 247 W CB 0.543 29.859 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.561 123.035 120.300 0.290 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.768 174.386 175.900 0.422 0.000 1.014 248 Y CA -2.658 55.568 58.100 0.210 0.000 1.111 248 Y CB 0.969 39.547 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.088 126.832 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.064 174.357 175.800 -0.632 0.000 1.125 249 F CA -1.299 56.506 58.000 -0.324 0.000 0.989 249 F CB 0.935 39.726 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.716 125.938 118.700 -0.797 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.084 171.929 175.510 -0.829 0.000 1.574 250 N CA -2.248 50.238 53.050 -0.941 0.000 0.838 250 N CB 0.948 38.799 38.487 -1.059 0.000 1.177 250 N HN 0.122 nan 8.380 nan 0.000 0.495 251 P HA 0.084 nan 4.420 nan 0.000 0.271 251 P C -0.857 176.284 177.300 -0.265 0.000 1.218 251 P CA -0.293 62.425 63.100 -0.637 0.000 0.780 251 P CB 1.444 32.717 31.700 -0.713 0.000 0.901 252 V N 4.249 124.113 119.914 -0.085 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.930 175.211 176.094 0.077 0.000 1.042 252 V CA -0.952 61.362 62.300 0.024 0.000 0.872 252 V CB 1.330 33.209 31.823 0.093 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.276 127.879 120.570 0.054 0.000 2.385 253 I HA 0.501 4.671 4.170 0.000 0.000 0.294 253 I C -0.231 175.929 176.117 0.072 0.000 0.988 253 I CA -0.318 61.020 61.300 0.062 0.000 1.265 253 I CB 1.331 39.349 38.000 0.030 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.475 126.745 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.192 177.097 176.870 0.058 0.000 1.012 254 L CA -0.783 54.098 54.840 0.070 0.000 0.820 254 L CB 1.297 43.397 42.059 0.069 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.073 121.603 120.500 0.050 0.000 2.491 255 R HA 0.367 4.707 4.340 0.000 0.000 0.283 255 R C -2.441 173.915 176.300 0.093 0.000 1.072 255 R CA -1.257 54.869 56.100 0.043 0.000 1.048 255 R CB -0.479 29.847 30.300 0.043 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.004 nan 4.420 nan 0.000 0.271 256 P C -1.171 176.266 177.300 0.228 0.000 1.220 256 P CA -0.191 63.032 63.100 0.205 0.000 0.768 256 P CB 0.811 32.612 31.700 0.168 0.000 0.848 257 N N 3.399 122.235 118.700 0.225 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.023 175.635 175.510 0.171 0.000 1.083 257 N CA -0.263 52.889 53.050 0.170 0.000 0.951 257 N CB 0.044 38.602 38.487 0.118 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.986 119.764 118.700 0.131 0.000 2.714 258 N HA -0.160 4.580 4.740 0.000 0.000 0.253 258 N C -1.134 174.455 175.510 0.131 0.000 1.024 258 N CA 0.409 53.519 53.050 0.100 0.000 0.726 258 N CB -1.253 37.271 38.487 0.062 0.000 0.908 258 N HN 0.288 nan 8.380 nan 0.000 0.542 259 V N 0.595 120.608 119.914 0.165 0.000 2.585 259 V HA 0.033 4.153 4.120 0.000 0.000 0.296 259 V C 0.857 177.006 176.094 0.091 0.000 1.035 259 V CA 0.554 62.967 62.300 0.188 0.000 1.084 259 V CB 0.907 32.868 31.823 0.230 0.000 0.953 259 V HN 0.163 nan 8.190 nan 0.000 0.483 260 E N 3.542 123.805 120.200 0.105 0.000 2.281 260 E HA 0.461 4.811 4.350 0.000 0.000 0.266 260 E C -1.558 175.066 176.600 0.039 0.000 0.893 260 E CA -0.539 55.892 56.400 0.052 0.000 0.798 260 E CB 2.466 32.184 29.700 0.029 0.000 1.245 260 E HN 0.423 nan 8.360 nan 0.000 0.410 261 V N 3.111 123.040 119.914 0.025 0.000 2.398 261 V HA 0.301 4.421 4.120 0.000 0.000 0.286 261 V C -0.263 175.743 176.094 -0.147 0.000 1.026 261 V CA -0.550 61.703 62.300 -0.077 0.000 0.868 261 V CB 1.565 33.363 31.823 -0.041 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.925 123.949 120.200 -0.293 0.000 2.210 262 E HA 0.532 4.882 4.350 0.000 0.000 0.266 262 E C -1.639 174.691 176.600 -0.449 0.000 0.883 262 E CA -0.491 55.767 56.400 -0.236 0.000 0.761 262 E CB 2.330 31.959 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.029 122.947 119.950 -0.054 0.000 2.361 263 F HA 0.330 4.857 4.527 0.000 0.000 0.364 263 F C -0.468 175.364 175.800 0.054 0.000 1.117 263 F CA -0.731 57.217 58.000 -0.087 0.000 1.071 263 F CB 0.540 39.374 39.000 -0.277 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.109 125.461 121.223 0.215 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.272 264 L C -0.973 176.025 176.870 0.212 0.000 1.020 264 L CA -0.888 54.053 54.840 0.167 0.000 0.812 264 L CB 1.645 43.751 42.059 0.078 0.000 1.264 264 L HN 0.429 nan 8.230 nan 0.000 0.439 265 L N 2.806 124.114 121.223 0.142 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 0.062 0.000 0.980 265 L CA -0.028 54.879 54.840 0.111 0.000 0.836 265 L CB 0.977 43.099 42.059 0.105 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.238 122.965 118.700 0.045 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.510 175.510 0.019 0.000 1.048 266 N CA 1.338 54.402 53.050 0.023 0.000 0.714 266 N CB -1.255 37.241 38.487 0.015 0.000 0.959 266 N HN 1.299 nan 8.380 nan 0.000 0.544 267 G N -1.696 107.118 108.800 0.024 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 -0.140 174.769 174.900 0.014 0.000 0.988 267 G CA 0.502 45.609 45.100 0.012 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.186 120.001 119.800 0.026 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.640 176.663 176.000 0.039 0.000 0.917 268 Q CA -0.619 55.199 55.803 0.025 0.000 0.919 268 Q CB 1.540 30.294 28.738 0.026 0.000 1.237 268 Q HN 0.496 nan 8.270 nan 0.000 0.434 269 I N 3.532 124.116 120.570 0.024 0.000 2.517 269 I HA -0.075 4.095 4.170 0.000 0.000 0.285 269 I C 1.046 177.188 176.117 0.041 0.000 1.106 269 I CA -0.026 61.291 61.300 0.029 0.000 1.402 269 I CB 0.443 38.442 38.000 -0.002 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.948 125.568 120.570 0.083 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.430 176.579 176.117 0.053 0.000 1.131 270 I CA 0.669 62.019 61.300 0.083 0.000 1.453 270 I CB -0.608 37.476 38.000 0.140 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.426 118.327 118.700 0.088 0.000 2.225 271 N HA 0.432 5.172 4.740 0.000 0.000 0.298 271 N C -0.717 174.771 175.510 -0.036 0.000 1.076 271 N CA -0.195 52.849 53.050 -0.010 0.000 0.792 271 N CB 2.644 41.178 38.487 0.077 0.000 1.498 271 N HN -0.123 nan 8.380 nan 0.000 0.474 272 T N 1.033 115.391 114.554 -0.327 0.000 2.952 272 T HA 0.551 4.901 4.350 0.000 0.000 0.305 272 T C -1.990 172.387 174.700 -0.539 0.000 1.064 272 T CA -0.373 61.570 62.100 -0.261 0.000 1.008 272 T CB 0.369 69.155 68.868 -0.137 0.000 1.078 272 T HN 0.362 nan 8.240 nan 0.000 0.459 273 Y N 2.487 122.809 120.300 0.037 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.052 175.820 175.900 -0.047 0.000 0.979 273 Y CA -1.021 57.079 58.100 0.000 0.000 1.080 273 Y CB 2.283 40.758 38.460 0.024 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.309 122.147 119.800 0.063 0.000 2.372 274 Q HA 0.613 4.953 4.340 0.000 0.000 0.259 274 Q C 0.124 176.079 176.000 -0.076 0.000 0.993 274 Q CA 0.108 55.909 55.803 -0.003 0.000 0.854 274 Q CB 1.528 30.262 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.147 125.866 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.117 177.300 177.584 -0.668 0.000 1.495 275 A CA 1.323 53.113 52.037 -0.412 0.000 0.787 275 A CB -1.364 17.549 19.000 -0.146 0.000 1.017 275 A HN 0.591 nan 8.150 nan 0.000 0.516 276 R N -0.347 119.817 120.500 -0.559 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.683 175.311 176.300 -0.509 0.000 1.010 276 R CA -0.445 55.409 56.100 -0.410 0.000 0.871 276 R CB 0.187 30.412 30.300 -0.126 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.114 123.069 119.950 0.009 0.000 2.397 277 F HA 0.663 5.190 4.527 0.000 0.000 0.331 277 F C 1.414 177.204 175.800 -0.017 0.000 1.090 277 F CA 0.490 58.488 58.000 -0.005 0.000 1.065 277 F CB 2.053 41.056 39.000 0.006 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.936 109.835 108.800 0.166 0.000 2.358 278 G HA2 -0.076 3.884 3.960 0.000 0.000 0.198 278 G HA3 -0.076 3.884 3.960 0.000 0.000 0.198 278 G C -1.060 173.852 174.900 0.020 0.000 1.220 278 G CA -0.922 44.224 45.100 0.077 0.000 1.187 278 G HN 0.613 nan 8.290 nan 0.000 0.544 279 T N 1.871 116.417 114.554 -0.013 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.416 175.040 174.700 -0.126 0.000 0.957 279 T CA 0.477 62.550 62.100 -0.045 0.000 1.002 279 T CB 0.463 69.321 68.868 -0.016 0.000 0.919 279 T HN 1.077 nan 8.240 nan 0.000 0.468 280 I N 0.334 120.781 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.243 174.702 176.117 -0.286 0.000 1.101 280 I CA -1.489 59.566 61.300 -0.408 0.000 1.031 280 I CB 1.884 39.333 38.000 -0.918 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.608 124.056 120.570 -0.203 0.000 2.377 281 I HA 0.559 4.729 4.170 0.000 0.000 0.293 281 I C 0.263 176.294 176.117 -0.144 0.000 0.987 281 I CA -0.620 60.615 61.300 -0.108 0.000 1.185 281 I CB 1.468 39.464 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.958 129.589 122.820 -0.315 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.004 178.570 177.584 -0.029 0.000 1.309 282 A CA -0.731 51.005 52.037 -0.501 0.000 0.839 282 A CB 0.474 18.579 19.000 -1.493 0.000 1.155 282 A HN 0.817 nan 8.150 nan 0.000 0.501 283 R N 1.821 122.354 120.500 0.055 0.000 2.240 283 R HA 0.126 4.466 4.340 0.000 0.000 0.203 283 R C 0.142 176.532 176.300 0.150 0.000 1.011 283 R CA 1.188 57.348 56.100 0.100 0.000 1.007 283 R CB 0.143 30.484 30.300 0.068 0.000 0.911 283 R HN 0.635 nan 8.270 nan 0.000 0.468 284 N N -0.074 118.776 118.700 0.251 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.832 173.863 175.510 0.308 0.000 1.146 284 N CA -0.762 52.395 53.050 0.179 0.000 0.974 284 N CB 0.957 39.504 38.487 0.100 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.467 121.467 119.950 0.082 0.000 2.678 285 F HA 0.502 5.029 4.527 0.000 0.000 0.308 285 F C -0.871 174.996 175.800 0.112 0.000 1.118 285 F CA -0.828 57.250 58.000 0.130 0.000 0.959 285 F CB 1.051 40.206 39.000 0.257 0.000 1.305 285 F HN 0.144 nan 8.300 nan 0.000 0.443 286 D N -1.105 119.379 120.400 0.140 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.307 176.104 176.300 0.185 0.000 1.159 286 D CA -0.041 53.989 54.000 0.048 0.000 0.828 286 D CB 0.900 41.712 40.800 0.020 0.000 1.039 286 D HN 0.526 nan 8.370 nan 0.000 0.512 287 T N 0.322 115.084 114.554 0.346 0.000 2.982 287 T HA 0.526 4.876 4.350 0.000 0.000 0.321 287 T C -0.827 174.027 174.700 0.257 0.000 1.229 287 T CA -0.575 61.675 62.100 0.249 0.000 1.044 287 T CB 1.947 70.878 68.868 0.105 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.178 122.809 120.570 0.101 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.065 175.940 176.117 -0.188 0.000 1.014 288 I CA -0.883 60.331 61.300 -0.144 0.000 1.093 288 I CB 2.022 39.959 38.000 -0.105 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.550 126.903 120.500 -0.246 0.000 2.476 289 R HA 0.613 4.953 4.340 0.000 0.000 0.305 289 R C -2.073 174.154 176.300 -0.122 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.160 0.000 0.867 289 R CB 1.351 31.578 30.300 -0.121 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.896 124.114 121.223 -0.008 0.000 2.305 290 L HA 0.441 4.781 4.340 0.000 0.000 0.284 290 L C -0.402 176.628 176.870 0.268 0.000 1.013 290 L CA -0.201 54.714 54.840 0.125 0.000 0.819 290 L CB 1.987 44.157 42.059 0.184 0.000 1.227 290 L HN 0.508 nan 8.230 nan 0.000 0.417 291 S N 3.641 119.485 115.700 0.240 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.764 174.039 174.600 0.338 0.000 1.091 291 S CA -0.555 57.750 58.200 0.174 0.000 1.057 291 S CB 1.147 64.372 63.200 0.042 0.000 1.031 291 S HN 0.434 nan 8.310 nan 0.000 0.485 292 F N -0.134 119.888 119.950 0.121 0.000 2.693 292 F HA 0.721 5.248 4.527 0.000 0.000 0.309 292 F C -1.062 174.863 175.800 0.207 0.000 1.129 292 F CA -1.209 56.882 58.000 0.153 0.000 0.948 292 F CB 1.153 40.254 39.000 0.167 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.466 121.427 119.800 0.268 0.000 2.451 293 Q HA 0.681 5.021 4.340 0.000 0.000 0.281 293 Q C -1.935 174.228 176.000 0.272 0.000 1.099 293 Q CA -1.346 54.547 55.803 0.151 0.000 0.806 293 Q CB 3.350 32.107 28.738 0.031 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.530 122.883 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.347 175.557 176.870 0.056 0.000 1.013 294 L CA -0.144 54.819 54.840 0.206 0.000 0.819 294 L CB 1.346 43.590 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.365 124.987 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.411 175.861 176.300 -0.046 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.010 0.000 0.941 295 M CB 1.156 33.760 32.600 0.007 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.824 126.275 120.500 -0.083 0.000 2.502 296 R HA 0.205 4.545 4.340 0.000 0.000 0.292 296 R C -2.395 173.860 176.300 -0.076 0.000 0.998 296 R CA -0.906 55.113 56.100 -0.134 0.000 1.056 296 R CB 0.152 30.376 30.300 -0.127 0.000 0.939 296 R HN 0.378 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 0.008 0.000 1.199 297 P CA -0.901 62.195 63.100 -0.007 0.000 0.763 297 P CB 0.646 32.364 31.700 0.030 0.000 0.790 298 P HA -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.169 177.146 177.300 0.026 0.000 1.150 298 P CA 1.384 64.493 63.100 0.015 0.000 0.800 298 P CB 0.507 32.214 31.700 0.012 0.000 0.787 299 N N 0.297 119.016 118.700 0.032 0.000 2.346 299 N HA 0.400 5.140 4.740 0.000 0.000 0.289 299 N C -0.523 175.015 175.510 0.047 0.000 1.027 299 N CA -0.278 52.793 53.050 0.036 0.000 0.864 299 N CB 1.897 40.401 38.487 0.029 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.956 120.588 119.600 0.053 0.000 2.327 300 M HA 0.259 4.739 4.480 0.000 0.000 0.298 300 M C 0.353 176.679 176.300 0.042 0.000 1.065 300 M CA -0.822 54.517 55.300 0.064 0.000 0.916 300 M CB 2.232 34.892 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.725 113.848 114.554 0.031 0.000 2.813 301 T HA 0.242 4.592 4.350 0.000 0.000 0.297 301 T C -2.113 172.591 174.700 0.006 0.000 1.036 301 T CA -1.193 60.915 62.100 0.015 0.000 1.044 301 T CB 0.283 69.154 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.136 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 1.810 64.903 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.011 0.000 0.791 303 A N -0.930 121.861 122.820 -0.048 0.000 1.940 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.319 179.824 177.584 -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 -0.073 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.468 119.394 119.914 -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 -0.102 0.000 1.037 304 V CA 1.622 63.869 62.300 -0.088 0.000 1.029 304 V CB -1.248 30.602 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.378 123.192 122.820 -0.009 0.000 1.948 305 A HA -0.216 4.104 4.320 0.000 0.000 0.220 305 A C 2.368 179.933 177.584 -0.031 0.000 1.177 305 A CA 2.259 54.317 52.037 0.035 0.000 0.636 305 A CB -0.801 18.223 19.000 0.039 0.000 0.815 305 A HN 0.610 nan 8.150 nan 0.000 0.449 306 A N -0.625 122.135 122.820 -0.099 0.000 2.070 306 A HA 0.052 4.372 4.320 0.000 0.000 0.220 306 A C 2.024 179.485 177.584 -0.205 0.000 1.159 306 A CA 1.384 53.353 52.037 -0.113 0.000 0.656 306 A CB -0.493 18.439 19.000 -0.113 0.000 0.800 306 A HN 0.512 nan 8.150 nan 0.000 0.453 307 L N -2.405 118.535 121.223 -0.471 0.000 2.270 307 L HA 0.109 4.449 4.340 0.000 0.000 0.210 307 L C 0.056 176.552 176.870 -0.624 0.000 1.104 307 L CA 0.355 54.734 54.840 -0.768 0.000 0.804 307 L CB -0.100 41.104 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.486 121.474 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.948 173.924 175.800 0.120 0.000 1.150 308 F CA -2.256 55.794 58.000 0.085 0.000 1.220 308 F CB 0.207 39.226 39.000 0.031 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.165 nan 4.420 nan 0.000 0.274 309 P C -0.302 177.195 177.300 0.328 0.000 1.256 309 P CA -0.192 63.071 63.100 0.272 0.000 0.795 309 P CB 1.312 33.164 31.700 0.252 0.000 1.038 310 N N -0.801 118.039 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.476 176.141 175.510 0.257 0.000 1.050 310 N CA 0.373 53.554 53.050 0.220 0.000 0.906 310 N CB 0.042 38.610 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.017 122.964 122.820 0.211 0.000 2.454 311 A HA 0.415 4.735 4.320 0.000 0.000 0.302 311 A C -0.702 176.780 177.584 -0.171 0.000 1.079 311 A CA -0.754 51.316 52.037 0.055 0.000 0.731 311 A CB 1.197 20.206 19.000 0.014 0.000 1.299 311 A HN 0.034 nan 8.150 nan 0.000 0.413 312 Q N 1.261 120.720 119.800 -0.570 0.000 2.524 312 Q HA 0.287 4.627 4.340 0.000 0.000 0.246 312 Q C -1.863 173.973 176.000 -0.273 0.000 1.063 312 Q CA -1.144 54.186 55.803 -0.789 0.000 0.945 312 Q CB -0.019 28.314 28.738 -0.674 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.039 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 0.353 63.382 63.100 -0.119 0.000 0.771 313 P CB 0.322 32.029 31.700 0.011 0.000 0.864 314 F N 1.518 121.591 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.511 175.800 0.222 0.000 1.122 314 F CA -0.404 57.745 58.000 0.249 0.000 1.139 314 F CB 1.080 40.285 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.465 121.792 120.200 0.213 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.107 176.030 176.600 -0.771 0.000 1.007 315 E CA 0.279 56.577 56.400 -0.170 0.000 0.890 315 E CB 0.475 30.067 29.700 -0.179 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.486 119.386 119.070 -0.283 0.000 2.589 316 H HA 0.280 4.836 4.556 0.000 0.000 0.335 316 H C -0.846 174.358 175.328 -0.205 0.000 1.019 316 H CA -0.435 55.381 56.048 -0.387 0.000 1.213 316 H CB 0.766 30.364 29.762 -0.273 0.000 1.472 316 H HN 0.145 nan 8.280 nan 0.000 0.508 317 H N 1.225 120.227 119.070 -0.113 0.000 2.690 317 H HA 0.371 4.927 4.556 0.000 0.000 0.289 317 H C 0.251 175.648 175.328 0.114 0.000 1.089 317 H CA -0.831 55.152 56.048 -0.108 0.000 1.299 317 H CB 0.870 30.311 29.762 -0.535 0.000 1.405 317 H HN 0.672 nan 8.280 nan 0.000 0.463 318 A N 3.913 126.931 122.820 0.330 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.150 177.907 177.584 0.289 0.000 1.056 318 A CA 0.289 52.466 52.037 0.232 0.000 0.757 318 A CB -0.084 18.925 19.000 0.014 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.021 116.717 114.554 0.236 0.000 2.916 319 T HA 0.570 4.920 4.350 0.000 0.000 0.298 319 T C -0.389 174.414 174.700 0.173 0.000 1.031 319 T CA -0.178 62.078 62.100 0.259 0.000 0.993 319 T CB 1.438 70.486 68.868 0.300 0.000 1.045 319 T HN 1.354 nan 8.240 nan 0.000 0.454 320 V N 0.043 120.052 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.024 176.100 176.094 0.050 0.000 1.072 320 V CA -0.597 61.789 62.300 0.143 0.000 0.937 320 V CB 1.601 33.593 31.823 0.280 0.000 1.013 320 V HN 1.128 nan 8.190 nan 0.000 0.430 321 G N 1.948 110.686 108.800 -0.104 0.000 2.687 321 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 321 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 321 G C -1.898 172.771 174.900 -0.386 0.000 1.420 321 G CA -0.921 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 -0.514 120.478 121.223 -0.385 0.000 2.424 322 L HA 0.703 5.043 4.340 0.000 0.000 0.258 322 L C -0.666 176.138 176.870 -0.110 0.000 0.995 322 L CA -0.808 53.886 54.840 -0.243 0.000 0.821 322 L CB 2.931 44.819 42.059 -0.285 0.000 1.383 322 L HN 0.532 nan 8.230 nan 0.000 0.410 323 T N 2.692 117.222 114.554 -0.040 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.135 173.601 174.700 0.060 0.000 0.993 323 T CA -0.344 61.764 62.100 0.012 0.000 0.975 323 T CB 1.780 70.649 68.868 0.002 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.919 125.197 121.223 0.091 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.026 175.948 176.870 0.174 0.000 0.980 324 L CA -0.670 54.253 54.840 0.137 0.000 0.826 324 L CB 1.155 43.305 42.059 0.150 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.949 126.548 120.500 0.166 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.147 175.253 176.300 0.167 0.000 0.968 325 R CA -0.754 55.449 56.100 0.171 0.000 0.872 325 R CB 2.271 32.644 30.300 0.121 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.800 124.483 120.570 0.188 0.000 2.294 326 I HA 0.018 4.188 4.170 0.000 0.000 0.295 326 I C 1.235 177.415 176.117 0.105 0.000 1.098 326 I CA -0.134 61.261 61.300 0.158 0.000 1.277 326 I CB 0.864 38.967 38.000 0.171 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.743 124.010 120.200 0.111 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.602 177.314 176.600 0.186 0.000 0.987 327 E CA 0.857 57.338 56.400 0.136 0.000 0.799 327 E CB 0.078 29.871 29.700 0.155 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.198 114.601 115.700 0.164 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.799 173.890 174.600 0.149 0.000 1.149 328 S CA -0.391 57.921 58.200 0.187 0.000 0.837 328 S CB 2.637 65.949 63.200 0.186 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.501 123.423 122.820 0.170 0.000 2.566 329 A HA 0.746 5.066 4.320 0.000 0.000 0.290 329 A C -1.710 175.982 177.584 0.181 0.000 1.071 329 A CA -0.695 51.417 52.037 0.125 0.000 0.658 329 A CB 0.789 19.819 19.000 0.049 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.265 119.724 119.914 0.125 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.348 175.777 176.094 0.053 0.000 1.045 330 V CA -0.466 61.952 62.300 0.197 0.000 0.905 330 V CB 1.369 33.291 31.823 0.165 0.000 0.997 330 V HN 1.259 nan 8.190 nan 0.000 0.436 331 C N 2.899 122.252 119.300 0.088 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.363 176.438 174.990 0.142 0.000 1.191 331 C CA -0.354 58.638 59.018 -0.043 0.000 1.517 331 C CB 1.730 29.285 27.740 -0.309 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.166 121.412 120.200 0.077 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.304 176.957 176.600 0.089 0.000 1.010 332 E CA 0.582 57.063 56.400 0.135 0.000 0.856 332 E CB 0.358 30.088 29.700 0.049 0.000 0.795 332 E HN 0.681 nan 8.360 nan 0.000 0.504 333 S N 0.153 115.833 115.700 -0.033 0.000 2.537 333 S HA 0.284 4.754 4.470 0.000 0.000 0.301 333 S C -0.374 174.111 174.600 -0.192 0.000 1.092 333 S CA -0.929 57.211 58.200 -0.101 0.000 1.048 333 S CB 1.941 65.109 63.200 -0.053 0.000 1.053 333 S HN 0.167 nan 8.310 nan 0.000 0.501 334 V N 1.877 121.650 119.914 -0.235 0.000 2.843 334 V HA 0.546 4.666 4.120 0.000 0.000 0.305 334 V C -0.401 175.798 176.094 0.175 0.000 1.065 334 V CA -0.024 62.199 62.300 -0.129 0.000 1.116 334 V CB -0.432 31.377 31.823 -0.024 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.457 123.880 121.223 0.333 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.166 177.168 176.870 0.219 0.000 1.026 335 L CA -0.743 54.254 54.840 0.261 0.000 0.842 335 L CB 2.084 44.127 42.059 -0.028 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.193 122.820 -0.398 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.983 176.468 177.584 -0.221 0.000 1.094 336 A CA -0.079 51.646 52.037 -0.520 0.000 0.807 336 A CB 0.477 18.687 19.000 -1.316 0.000 1.047 336 A HN 0.780 nan 8.150 nan 0.000 0.487 337 D N -1.013 119.330 120.400 -0.095 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.165 176.434 176.300 -0.053 0.000 1.234 337 D CA 0.160 54.164 54.000 0.007 0.000 0.989 337 D CB 0.972 41.926 40.800 0.257 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.680 122.120 122.820 -0.033 0.000 2.251 338 A HA 0.292 4.612 4.320 0.000 0.000 0.209 338 A C 1.256 178.858 177.584 0.031 0.000 1.187 338 A CA 0.714 52.729 52.037 -0.037 0.000 0.823 338 A CB -0.337 18.597 19.000 -0.109 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.840 114.890 115.700 0.049 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.441 175.026 174.600 -0.026 0.000 1.083 339 S CA -0.329 57.897 58.200 0.044 0.000 0.873 339 S CB 0.219 63.476 63.200 0.095 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.964 122.131 120.200 -0.055 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.443 176.936 176.600 -0.178 0.000 1.036 340 E CA 0.177 56.503 56.400 -0.123 0.000 0.876 340 E CB 0.773 30.392 29.700 -0.136 0.000 1.009 340 E HN 0.359 nan 8.360 nan 0.000 0.416 341 T N -0.129 114.302 114.554 -0.205 0.000 3.086 341 T HA 0.045 4.395 4.350 0.000 0.000 0.250 341 T C 1.400 175.916 174.700 -0.306 0.000 1.074 341 T CA -0.125 61.849 62.100 -0.211 0.000 0.988 341 T CB 0.053 68.829 68.868 -0.152 0.000 0.988 341 T HN 0.224 nan 8.240 nan 0.000 0.530 342 M N 1.203 120.519 119.600 -0.473 0.000 2.082 342 M HA 0.045 4.525 4.480 0.000 0.000 0.258 342 M C 1.968 177.828 176.300 -0.734 0.000 1.071 342 M CA 1.472 56.329 55.300 -0.738 0.000 1.103 342 M CB -1.015 30.813 32.600 -1.286 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.021 120.788 121.223 -0.760 0.000 2.012 343 L HA -0.149 4.191 4.340 0.000 0.000 0.210 343 L C 2.337 179.119 176.870 -0.147 0.000 1.073 343 L CA 2.327 57.005 54.840 -0.269 0.000 0.748 343 L CB -1.144 40.810 42.059 -0.174 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.581 122.133 122.820 -0.177 0.000 1.933 344 A HA -0.215 4.105 4.320 0.000 0.000 0.218 344 A C 2.123 179.655 177.584 -0.088 0.000 1.175 344 A CA 1.836 53.807 52.037 -0.109 0.000 0.628 344 A CB -0.786 18.149 19.000 -0.108 0.000 0.814 344 A HN 0.650 nan 8.150 nan 0.000 0.444 345 N N 0.172 118.801 118.700 -0.119 0.000 2.058 345 N HA -0.121 4.619 4.740 0.000 0.000 0.191 345 N C 1.821 177.315 175.510 -0.027 0.000 1.037 345 N CA 1.730 54.734 53.050 -0.078 0.000 0.848 345 N CB -0.522 37.902 38.487 -0.105 0.000 1.021 345 N HN 0.267 nan 8.380 nan 0.000 0.422 346 V N 1.394 121.297 119.914 -0.018 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.279 178.397 176.094 0.040 0.000 1.049 346 V CA 1.841 64.169 62.300 0.047 0.000 1.024 346 V CB -1.024 30.866 31.823 0.113 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.354 114.209 114.554 0.016 0.000 2.746 347 T HA -0.173 4.177 4.350 0.000 0.000 0.267 347 T C 2.131 176.841 174.700 0.016 0.000 1.039 347 T CA 1.820 63.930 62.100 0.017 0.000 1.142 347 T CB -0.258 68.616 68.868 0.009 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.779 116.479 115.700 0.000 0.000 2.368 348 S HA -0.055 4.415 4.470 0.000 0.000 0.224 348 S C 2.333 176.935 174.600 0.005 0.000 1.029 348 S CA 0.686 58.880 58.200 -0.010 0.000 0.988 348 S CB -0.435 62.750 63.200 -0.026 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.015 121.959 119.914 0.050 0.000 2.343 349 V HA -0.165 3.955 4.120 0.000 0.000 0.247 349 V C 2.431 178.631 176.094 0.177 0.000 1.051 349 V CA 1.640 64.021 62.300 0.134 0.000 1.036 349 V CB -0.597 31.326 31.823 0.166 0.000 0.654 349 V HN 0.366 nan 8.190 nan 0.000 0.451 350 R N -0.424 120.153 120.500 0.128 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.429 178.784 176.300 0.091 0.000 1.131 350 R CA 1.676 57.855 56.100 0.130 0.000 0.960 350 R CB -0.320 30.045 30.300 0.108 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.181 120.005 119.800 0.041 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.084 178.056 176.000 -0.046 0.000 0.975 351 Q CA 1.374 57.180 55.803 0.006 0.000 0.836 351 Q CB -0.035 28.698 28.738 -0.009 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.146 120.271 120.200 -0.125 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.660 177.014 176.600 -0.409 0.000 0.994 352 E CA 1.017 57.230 56.400 -0.313 0.000 0.801 352 E CB 0.052 29.459 29.700 -0.488 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.537 119.776 120.300 0.023 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.698 176.615 175.900 0.028 0.000 1.186 353 Y CA 0.005 58.120 58.100 0.026 0.000 1.266 353 Y CB 0.474 38.952 38.460 0.029 0.000 1.101 353 Y HN 0.123 nan 8.280 nan 0.000 0.517 354 A N 0.538 123.418 122.820 0.100 0.000 2.704 354 A HA -0.231 4.089 4.320 0.000 0.000 0.299 354 A C 0.117 177.760 177.584 0.099 0.000 1.507 354 A CA 0.208 52.294 52.037 0.081 0.000 0.776 354 A CB -2.322 16.717 19.000 0.065 0.000 1.027 354 A HN 0.321 nan 8.150 nan 0.000 0.475 355 I N 0.537 121.177 120.570 0.118 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.339 174.831 176.117 0.089 0.000 1.140 355 I CA -1.575 59.791 61.300 0.110 0.000 1.420 355 I CB -0.322 37.754 38.000 0.126 0.000 1.387 355 I HN 0.189 nan 8.210 nan 0.000 0.553 356 P HA 0.095 nan 4.420 nan 0.000 0.269 356 P C -0.344 177.001 177.300 0.075 0.000 1.215 356 P CA -0.417 62.722 63.100 0.066 0.000 0.780 356 P CB 0.466 32.199 31.700 0.054 0.000 0.898 357 V N 1.897 121.853 119.914 0.070 0.000 2.673 357 V HA 0.281 4.401 4.120 0.000 0.000 0.303 357 V C 1.261 177.398 176.094 0.071 0.000 1.046 357 V CA 0.908 63.256 62.300 0.080 0.000 1.126 357 V CB 0.102 31.965 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.550 113.400 108.800 0.083 0.000 2.795 358 G HA2 0.556 4.516 3.960 0.000 0.000 0.267 358 G HA3 0.556 4.516 3.960 0.000 0.000 0.267 358 G C -1.554 173.361 174.900 0.025 0.000 1.362 358 G CA -0.557 44.574 45.100 0.051 0.000 1.048 358 G HN 0.569 nan 8.290 nan 0.000 0.547 359 P HA 0.077 nan 4.420 nan 0.000 0.240 359 P C 1.235 178.496 177.300 -0.064 0.000 1.190 359 P CA 0.346 63.430 63.100 -0.027 0.000 0.781 359 P CB 0.576 32.257 31.700 -0.032 0.000 0.931 360 V N -0.963 118.871 119.914 -0.133 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.290 177.271 176.094 -0.189 0.000 1.081 360 V CA 0.629 62.772 62.300 -0.261 0.000 1.107 360 V CB -0.795 30.702 31.823 -0.544 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.387 122.361 119.950 0.040 0.000 2.389 361 F HA 0.380 4.907 4.527 0.000 0.000 0.337 361 F C -1.687 174.135 175.800 0.036 0.000 1.112 361 F CA -2.353 55.673 58.000 0.043 0.000 1.192 361 F CB 0.311 39.349 39.000 0.064 0.000 1.185 361 F HN 0.077 nan 8.300 nan 0.000 0.552 362 P HA 0.115 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.683 177.300 0.128 0.000 1.230 362 P CA -1.403 61.778 63.100 0.135 0.000 0.788 362 P CB -0.082 31.671 31.700 0.089 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.043 178.388 177.300 0.075 0.000 1.182 363 P CA 1.492 64.640 63.100 0.080 0.000 0.761 363 P CB -0.304 31.432 31.700 0.059 0.000 0.795 364 G N 3.819 112.663 108.800 0.074 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.618 175.555 174.900 0.061 0.000 0.986 364 G CA 0.132 45.269 45.100 0.061 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.791 118.848 119.600 0.065 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.513 176.865 176.300 0.085 0.000 0.487 365 M CA 0.885 56.202 55.300 0.028 0.000 0.553 365 M CB -2.558 30.030 32.600 -0.020 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.065 119.816 118.700 0.086 0.000 2.374 366 N HA -0.121 4.619 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 0.502 53.612 53.050 0.100 0.000 0.877 366 N CB 0.224 38.750 38.487 0.065 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.215 125.511 121.300 -0.006 0.000 2.355 367 W HA -0.201 4.459 4.660 0.000 0.000 0.309 367 W C 1.400 177.917 176.519 -0.003 0.000 1.206 367 W CA 1.274 58.608 57.345 -0.018 0.000 1.284 367 W CB -0.279 29.178 29.460 -0.004 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.208 115.760 114.554 -0.004 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.077 175.684 174.700 -0.155 0.000 1.035 368 T CA 2.174 64.232 62.100 -0.071 0.000 1.151 368 T CB -0.591 68.337 68.868 0.100 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.731 121.078 120.400 -0.088 0.000 2.117 369 D HA -0.016 4.624 4.640 0.000 0.000 0.197 369 D C 2.097 178.307 176.300 -0.151 0.000 0.987 369 D CA 0.548 54.504 54.000 -0.073 0.000 0.829 369 D CB -0.497 40.297 40.800 -0.011 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.097 121.165 121.223 -0.258 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.265 178.792 176.870 -0.572 0.000 1.071 370 L CA 0.865 55.493 54.840 -0.355 0.000 0.745 370 L CB -0.108 41.697 42.059 -0.424 0.000 0.892 370 L HN -0.025 nan 8.230 nan 0.000 0.431 371 I N -0.830 119.170 120.570 -0.951 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.205 178.136 176.117 -0.311 0.000 1.160 371 I CA 1.531 62.338 61.300 -0.823 0.000 1.445 371 I CB -0.233 37.169 38.000 -0.997 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.262 115.683 114.554 -0.222 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.907 175.587 174.700 -0.032 0.000 1.040 372 T CA 1.192 63.245 62.100 -0.078 0.000 1.141 372 T CB -0.190 68.652 68.868 -0.043 0.000 0.868 372 T HN 0.273 nan 8.240 nan 0.000 0.444 373 N N 0.844 119.525 118.700 -0.033 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.340 174.215 175.510 0.075 0.000 1.706 373 N CA -0.152 52.907 53.050 0.016 0.000 0.904 373 N CB 0.318 38.811 38.487 0.009 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.222 122.464 120.300 -0.098 0.000 2.623 374 Y HA -0.013 4.537 4.550 0.000 0.000 0.341 374 Y C 0.913 176.773 175.900 -0.066 0.000 1.292 374 Y CA -0.644 57.397 58.100 -0.099 0.000 1.840 374 Y CB -0.010 38.374 38.460 -0.127 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.705 118.436 115.700 0.051 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.825 172.688 174.600 -0.145 0.000 1.342 375 S CA -1.198 56.970 58.200 -0.054 0.000 1.005 375 S CB 1.242 64.425 63.200 -0.027 0.000 0.909 375 S HN 0.393 nan 8.310 nan 0.000 0.555 376 P HA -0.079 nan 4.420 nan 0.000 0.215 376 P C 1.846 179.069 177.300 -0.128 0.000 1.153 376 P CA 1.391 64.393 63.100 -0.163 0.000 0.853 376 P CB -0.121 31.508 31.700 -0.119 0.000 0.788 377 S N -0.799 114.845 115.700 -0.095 0.000 2.356 377 S HA -0.179 4.291 4.470 0.000 0.000 0.223 377 S C 1.995 176.540 174.600 -0.092 0.000 1.032 377 S CA 1.113 59.258 58.200 -0.091 0.000 1.005 377 S CB -0.542 62.601 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 -0.046 0.000 2.081 378 R HA -0.087 4.253 4.340 0.000 0.000 0.235 378 R C 2.451 178.885 176.300 0.222 0.000 1.131 378 R CA 1.540 57.688 56.100 0.081 0.000 0.960 378 R CB -0.656 29.793 30.300 0.249 0.000 0.856 378 R HN 0.668 nan 8.270 nan 0.000 0.436 379 E N 1.014 121.233 120.200 0.032 0.000 2.072 379 E HA -0.180 4.170 4.350 0.000 0.000 0.191 379 E C 1.127 177.726 176.600 -0.002 0.000 0.985 379 E CA 1.346 57.712 56.400 -0.057 0.000 0.801 379 E CB 0.117 29.514 29.700 -0.505 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.447 120.826 120.400 -0.035 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.197 380 D C 1.709 178.058 176.300 0.082 0.000 0.987 380 D CA 0.724 54.721 54.000 -0.005 0.000 0.829 380 D CB -0.401 40.377 40.800 -0.036 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.610 119.355 118.700 0.075 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.027 177.758 175.510 0.369 0.000 1.024 381 N CA 0.304 53.442 53.050 0.146 0.000 0.852 381 N CB -0.185 38.215 38.487 -0.146 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.488 122.947 121.223 0.393 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.594 179.425 176.870 -0.066 0.000 1.077 382 L CA 1.433 56.333 54.840 0.101 0.000 0.747 382 L CB -0.379 41.648 42.059 -0.054 0.000 0.896 382 L HN 0.295 nan 8.230 nan 0.000 0.432 383 Q N -0.183 119.659 119.800 0.069 0.000 2.079 383 Q HA -0.269 4.071 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 1.550 57.470 55.803 0.194 0.000 0.840 383 Q CB -0.023 28.806 28.738 0.152 0.000 0.898 383 Q HN 0.338 nan 8.270 nan 0.000 0.430 384 R N -0.409 120.316 120.500 0.377 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.140 178.642 176.300 0.337 0.000 1.134 384 R CA 1.510 57.872 56.100 0.437 0.000 0.952 384 R CB -0.309 30.206 30.300 0.358 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.419 120.530 119.914 0.328 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.960 178.305 176.094 0.419 0.000 1.051 385 V CA 1.676 64.170 62.300 0.324 0.000 1.048 385 V CB -0.366 31.663 31.823 0.342 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.181 119.887 119.950 0.197 0.000 2.163 386 F HA -0.171 4.356 4.527 0.000 0.000 0.297 386 F C 2.535 178.428 175.800 0.155 0.000 1.094 386 F CA 1.376 59.472 58.000 0.162 0.000 1.290 386 F CB -0.303 38.857 39.000 0.266 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.199 114.656 114.554 0.502 0.000 2.746 387 T HA -0.158 4.192 4.350 0.000 0.000 0.267 387 T C 2.026 176.840 174.700 0.190 0.000 1.039 387 T CA 1.153 63.498 62.100 0.409 0.000 1.142 387 T CB -0.508 68.644 68.868 0.474 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.641 121.651 119.914 0.160 0.000 2.358 388 V HA -0.136 3.984 4.120 0.000 0.000 0.246 388 V C 2.887 179.006 176.094 0.042 0.000 1.047 388 V CA 1.569 63.916 62.300 0.079 0.000 1.035 388 V CB -1.178 30.687 31.823 0.071 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.694 122.151 122.820 0.042 0.000 1.933 389 A HA -0.241 4.079 4.320 0.000 0.000 0.218 389 A C 2.548 180.076 177.584 -0.094 0.000 1.175 389 A CA 2.242 54.258 52.037 -0.034 0.000 0.628 389 A CB -0.728 18.226 19.000 -0.077 0.000 0.814 389 A HN 0.486 nan 8.150 nan 0.000 0.444 390 S N -0.765 114.853 115.700 -0.135 0.000 2.402 390 S HA -0.045 4.425 4.470 0.000 0.000 0.229 390 S C 1.837 176.413 174.600 -0.040 0.000 1.021 390 S CA 1.122 59.209 58.200 -0.188 0.000 0.974 390 S CB -0.506 62.463 63.200 -0.385 0.000 0.800 390 S HN 0.494 nan 8.310 nan 0.000 0.484 391 I N 0.949 121.535 120.570 0.026 0.000 2.286 391 I HA -0.094 4.076 4.170 0.000 0.000 0.245 391 I C 2.752 178.874 176.117 0.008 0.000 1.104 391 I CA 1.138 62.480 61.300 0.070 0.000 1.397 391 I CB -0.318 37.736 38.000 0.091 0.000 1.072 391 I HN 0.288 nan 8.210 nan 0.000 0.417 392 R N 0.880 121.371 120.500 -0.015 0.000 2.081 392 R HA -0.140 4.200 4.340 0.000 0.000 0.235 392 R C 2.150 178.430 176.300 -0.034 0.000 1.131 392 R CA 1.784 57.866 56.100 -0.030 0.000 0.960 392 R CB -0.124 30.158 30.300 -0.031 0.000 0.856 392 R HN 0.172 nan 8.270 nan 0.000 0.436 393 S N 0.469 116.142 115.700 -0.046 0.000 2.595 393 S HA -0.059 4.411 4.470 0.000 0.000 0.235 393 S C 1.503 176.081 174.600 -0.036 0.000 0.974 393 S CA 0.843 59.013 58.200 -0.051 0.000 0.942 393 S CB -0.036 63.115 63.200 -0.081 0.000 0.766 393 S HN 0.364 nan 8.310 nan 0.000 0.536 394 M N -0.070 119.516 119.600 -0.024 0.000 2.447 394 M HA 0.152 4.632 4.480 0.000 0.000 0.264 394 M C 1.347 177.634 176.300 -0.023 0.000 1.095 394 M CA 1.092 56.382 55.300 -0.016 0.000 1.125 394 M CB 0.021 32.616 32.600 -0.009 0.000 1.389 394 M HN 0.288 nan 8.290 nan 0.000 0.459 395 L N -2.104 119.104 121.223 -0.025 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.022 176.882 176.870 -0.017 0.000 1.048 395 L CA -0.147 54.680 54.840 -0.022 0.000 0.887 395 L CB 0.977 43.023 42.059 -0.023 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.359 121.261 119.914 -0.019 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.360 175.722 176.094 -0.020 0.000 1.018 396 V CA -0.655 61.636 62.300 -0.014 0.000 0.842 396 V CB 1.748 33.565 31.823 -0.010 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 56.272 56.287 -0.026 0.000 0.838 397 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543