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_D 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 0.000 176.174 176.300 -0.210 0.000 1.140 1 M CA 0.000 55.156 55.300 -0.240 0.000 0.988 1 M CB 0.000 32.294 32.600 -0.511 0.000 1.302 2 D N 1.524 121.803 120.400 -0.202 0.000 2.220 2 D HA -0.160 4.480 4.640 0.000 0.000 0.198 2 D C 1.641 177.974 176.300 0.055 0.000 1.001 2 D CA 2.154 56.109 54.000 -0.075 0.000 0.875 2 D CB -1.228 39.578 40.800 0.009 0.000 0.921 2 D HN 0.360 nan 8.370 nan 0.000 0.454 3 V N 0.630 120.566 119.914 0.037 0.000 2.217 3 V HA -0.331 3.789 4.120 0.000 0.000 0.248 3 V C 2.507 178.650 176.094 0.081 0.000 1.050 3 V CA 1.936 64.283 62.300 0.079 0.000 1.007 3 V CB -1.074 30.783 31.823 0.057 0.000 0.639 3 V HN 0.242 nan 8.190 nan 0.000 0.452 4 L N -0.516 120.724 121.223 0.029 0.000 2.040 4 L HA -0.320 4.020 4.340 0.000 0.000 0.228 4 L C 2.244 179.154 176.870 0.066 0.000 1.092 4 L CA 2.833 57.686 54.840 0.021 0.000 0.805 4 L CB -1.241 40.798 42.059 -0.032 0.000 0.905 4 L HN 0.528 nan 8.230 nan 0.000 0.443 5 Y N 0.409 120.686 120.300 -0.038 0.000 1.956 5 Y HA -0.398 4.152 4.550 0.000 0.000 0.258 5 Y C 2.767 178.696 175.900 0.048 0.000 1.152 5 Y CA 2.305 60.398 58.100 -0.012 0.000 1.093 5 Y CB -1.161 37.284 38.460 -0.026 0.000 0.945 5 Y HN 0.375 nan 8.280 nan 0.000 0.488 6 S N 0.825 116.515 115.700 -0.016 0.000 2.393 6 S HA -0.330 4.140 4.470 0.000 0.000 0.235 6 S C 2.047 176.654 174.600 0.012 0.000 1.061 6 S CA 2.254 60.469 58.200 0.024 0.000 1.129 6 S CB -1.141 62.197 63.200 0.231 0.000 1.011 6 S HN 0.569 nan 8.310 nan 0.000 0.436 7 L N 0.886 122.135 121.223 0.044 0.000 2.230 7 L HA -0.249 4.091 4.340 0.000 0.000 0.217 7 L C 2.283 179.176 176.870 0.039 0.000 1.090 7 L CA 1.224 56.107 54.840 0.071 0.000 0.771 7 L CB -0.895 41.214 42.059 0.083 0.000 0.892 7 L HN 0.270 nan 8.230 nan 0.000 0.438 8 S N -0.500 115.162 115.700 -0.062 0.000 2.357 8 S HA -0.060 4.410 4.470 0.000 0.000 0.209 8 S C 1.799 176.336 174.600 -0.106 0.000 1.023 8 S CA 0.397 58.544 58.200 -0.087 0.000 0.933 8 S CB -0.101 63.024 63.200 -0.126 0.000 0.897 8 S HN 0.165 nan 8.310 nan 0.000 0.529 9 K N 1.679 121.919 120.400 -0.265 0.000 2.366 9 K HA -0.093 4.227 4.320 0.000 0.000 0.202 9 K C 1.781 178.419 176.600 0.064 0.000 1.045 9 K CA 1.488 57.660 56.287 -0.192 0.000 0.934 9 K CB -0.788 31.442 32.500 -0.450 0.000 0.746 9 K HN 0.271 nan 8.250 nan 0.000 0.470 10 T N 0.642 115.280 114.554 0.141 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.598 176.341 174.700 0.071 0.000 1.053 10 T CA 1.653 63.864 62.100 0.185 0.000 1.158 10 T CB -0.181 68.775 68.868 0.148 0.000 0.863 10 T HN 0.149 nan 8.240 nan 0.000 0.413 11 L N 0.807 122.052 121.223 0.036 0.000 2.017 11 L HA -0.095 4.245 4.340 0.000 0.000 0.208 11 L C 2.722 179.570 176.870 -0.036 0.000 1.073 11 L CA 1.481 56.312 54.840 -0.015 0.000 0.745 11 L CB -0.642 41.424 42.059 0.012 0.000 0.894 11 L HN 0.229 nan 8.230 nan 0.000 0.432 12 K N 0.799 121.183 120.400 -0.027 0.000 1.978 12 K HA -0.240 4.080 4.320 0.000 0.000 0.214 12 K C 1.449 178.032 176.600 -0.027 0.000 1.049 12 K CA 2.231 58.499 56.287 -0.032 0.000 0.939 12 K CB -0.209 32.269 32.500 -0.037 0.000 0.721 12 K HN 0.116 nan 8.250 nan 0.000 0.441 13 D N -0.249 120.147 120.400 -0.006 0.000 2.411 13 D HA -0.071 4.569 4.640 0.000 0.000 0.226 13 D C 0.812 177.104 176.300 -0.014 0.000 0.988 13 D CA 0.732 54.739 54.000 0.011 0.000 0.938 13 D CB 0.254 41.098 40.800 0.073 0.000 0.883 13 D HN 0.400 nan 8.370 nan 0.000 0.525 14 A N -0.285 122.504 122.820 -0.051 0.000 2.106 14 A HA 0.135 4.455 4.320 0.000 0.000 0.218 14 A C 1.916 179.430 177.584 -0.117 0.000 1.718 14 A CA 0.061 52.024 52.037 -0.123 0.000 0.768 14 A CB -0.239 18.639 19.000 -0.203 0.000 1.321 14 A HN 0.073 nan 8.150 nan 0.000 0.567 15 R N -0.049 120.390 120.500 -0.102 0.000 2.371 15 R HA -0.148 4.192 4.340 0.000 0.000 0.226 15 R C 0.410 176.676 176.300 -0.056 0.000 1.132 15 R CA 1.669 57.721 56.100 -0.080 0.000 1.027 15 R CB -0.143 30.122 30.300 -0.058 0.000 0.848 15 R HN 0.537 nan 8.270 nan 0.000 0.479 16 D N -0.665 119.705 120.400 -0.050 0.000 2.725 16 D HA -0.014 4.626 4.640 0.000 0.000 0.269 16 D C 1.081 177.363 176.300 -0.031 0.000 1.018 16 D CA 0.630 54.610 54.000 -0.035 0.000 0.956 16 D CB 0.046 40.830 40.800 -0.027 0.000 1.141 16 D HN 0.102 nan 8.370 nan 0.000 0.478 17 K N 0.394 120.773 120.400 -0.035 0.000 2.486 17 K HA 0.158 4.478 4.320 0.000 0.000 0.194 17 K C 0.267 176.849 176.600 -0.029 0.000 1.033 17 K CA 0.224 56.493 56.287 -0.030 0.000 1.004 17 K CB 0.441 32.924 32.500 -0.029 0.000 0.798 17 K HN 0.133 nan 8.250 nan 0.000 0.495 18 I N 2.181 122.727 120.570 -0.040 0.000 2.361 18 I HA 0.102 4.272 4.170 0.000 0.000 0.282 18 I C -0.541 175.569 176.117 -0.011 0.000 1.075 18 I CA -0.774 60.511 61.300 -0.026 0.000 1.205 18 I CB 0.826 38.781 38.000 -0.076 0.000 1.406 18 I HN -0.270 nan 8.210 nan 0.000 0.481 19 V N 1.181 121.102 119.914 0.013 0.000 3.040 19 V HA 0.420 4.540 4.120 0.000 0.000 0.312 19 V C 0.170 176.286 176.094 0.035 0.000 1.115 19 V CA -1.086 61.223 62.300 0.015 0.000 0.998 19 V CB 1.910 33.736 31.823 0.004 0.000 1.042 19 V HN 0.644 nan 8.190 nan 0.000 0.433 20 E N 0.866 121.084 120.200 0.031 0.000 1.855 20 E HA 0.361 4.711 4.350 0.000 0.000 0.259 20 E C 0.929 177.546 176.600 0.029 0.000 1.229 20 E CA 1.031 57.454 56.400 0.038 0.000 1.042 20 E CB -0.647 29.069 29.700 0.028 0.000 1.079 20 E HN 1.182 nan 8.360 nan 0.000 0.434 21 G N 2.825 111.645 108.800 0.033 0.000 4.003 21 G HA2 -0.199 3.761 3.960 0.000 0.000 0.204 21 G HA3 -0.199 3.761 3.960 0.000 0.000 0.204 21 G C 0.434 175.346 174.900 0.020 0.000 1.077 21 G CA -0.066 45.047 45.100 0.022 0.000 0.872 21 G HN 0.506 nan 8.290 nan 0.000 0.350 22 T N 1.805 116.373 114.554 0.022 0.000 2.937 22 T HA 0.413 4.763 4.350 0.000 0.000 0.316 22 T C 0.660 175.376 174.700 0.026 0.000 1.079 22 T CA -0.087 62.023 62.100 0.017 0.000 1.131 22 T CB 0.324 69.198 68.868 0.009 0.000 1.000 22 T HN 0.493 nan 8.240 nan 0.000 0.549 23 L N 5.108 126.342 121.223 0.019 0.000 2.439 23 L HA 0.207 4.547 4.340 0.000 0.000 0.269 23 L C 1.173 178.076 176.870 0.054 0.000 1.179 23 L CA -0.670 54.192 54.840 0.037 0.000 0.828 23 L CB 0.450 42.523 42.059 0.025 0.000 1.106 23 L HN 0.936 nan 8.230 nan 0.000 0.467 24 Y N 2.338 122.613 120.300 -0.041 0.000 1.993 24 Y HA -0.375 4.175 4.550 0.000 0.000 0.267 24 Y C 2.628 178.515 175.900 -0.021 0.000 1.155 24 Y CA 2.270 60.344 58.100 -0.044 0.000 1.105 24 Y CB -0.666 37.754 38.460 -0.066 0.000 0.960 24 Y HN 0.836 nan 8.280 nan 0.000 0.486 25 S N 0.351 115.983 115.700 -0.112 0.000 2.478 25 S HA -0.278 4.192 4.470 0.000 0.000 0.256 25 S C 1.269 175.763 174.600 -0.176 0.000 1.003 25 S CA 1.571 59.666 58.200 -0.174 0.000 0.976 25 S CB -0.834 62.352 63.200 -0.023 0.000 0.751 25 S HN 0.656 nan 8.310 nan 0.000 0.513 26 N N 1.241 119.853 118.700 -0.146 0.000 2.398 26 N HA 0.105 4.845 4.740 0.000 0.000 0.188 26 N C 1.095 176.527 175.510 -0.130 0.000 1.122 26 N CA 1.019 54.008 53.050 -0.101 0.000 0.866 26 N CB 0.823 39.276 38.487 -0.056 0.000 0.970 26 N HN 0.718 nan 8.380 nan 0.000 0.462 27 V N -3.417 116.354 119.914 -0.239 0.000 3.440 27 V HA 0.188 4.308 4.120 0.000 0.000 0.301 27 V C 1.832 177.721 176.094 -0.342 0.000 1.555 27 V CA 0.326 62.488 62.300 -0.231 0.000 1.095 27 V CB -0.032 31.686 31.823 -0.174 0.000 0.936 27 V HN 0.084 nan 8.190 nan 0.000 0.452 28 S N 1.207 116.617 115.700 -0.482 0.000 2.359 28 S HA -0.289 4.181 4.470 0.000 0.000 0.223 28 S C 1.478 175.980 174.600 -0.163 0.000 1.039 28 S CA 2.099 60.041 58.200 -0.430 0.000 1.042 28 S CB -0.846 62.176 63.200 -0.296 0.000 0.915 28 S HN 0.636 nan 8.310 nan 0.000 0.439 29 D N 1.024 121.357 120.400 -0.112 0.000 2.309 29 D HA 0.008 4.648 4.640 0.000 0.000 0.212 29 D C 1.732 178.003 176.300 -0.048 0.000 0.968 29 D CA 0.728 54.698 54.000 -0.050 0.000 0.882 29 D CB -0.186 40.602 40.800 -0.020 0.000 0.918 29 D HN 0.387 nan 8.370 nan 0.000 0.503 30 L N 0.586 121.769 121.223 -0.067 0.000 2.185 30 L HA -0.033 4.307 4.340 0.000 0.000 0.198 30 L C 2.001 178.854 176.870 -0.029 0.000 1.079 30 L CA 0.780 55.588 54.840 -0.052 0.000 0.780 30 L CB -0.493 41.538 42.059 -0.048 0.000 0.955 30 L HN -0.206 nan 8.230 nan 0.000 0.462 31 I N 0.212 120.772 120.570 -0.017 0.000 2.093 31 I HA -0.379 3.791 4.170 0.000 0.000 0.239 31 I C 2.541 178.730 176.117 0.120 0.000 1.026 31 I CA 1.450 62.803 61.300 0.088 0.000 1.295 31 I CB -1.844 36.252 38.000 0.160 0.000 1.007 31 I HN 0.433 nan 8.210 nan 0.000 0.401 32 Q N 0.349 120.186 119.800 0.063 0.000 1.914 32 Q HA -0.349 3.991 4.340 0.000 0.000 0.222 32 Q C 2.160 178.154 176.000 -0.009 0.000 1.031 32 Q CA 2.737 58.559 55.803 0.032 0.000 0.886 32 Q CB -0.980 27.761 28.738 0.005 0.000 0.982 32 Q HN 0.642 nan 8.270 nan 0.000 0.417 33 Q N 0.127 119.882 119.800 -0.076 0.000 2.124 33 Q HA -0.249 4.091 4.340 0.000 0.000 0.215 33 Q C 1.793 177.715 176.000 -0.129 0.000 1.015 33 Q CA 2.410 58.104 55.803 -0.181 0.000 0.890 33 Q CB -0.893 27.606 28.738 -0.398 0.000 0.966 33 Q HN 0.352 nan 8.270 nan 0.000 0.412 34 F N 1.105 120.937 119.950 -0.196 0.000 2.000 34 F HA -0.309 4.218 4.527 0.000 0.000 0.296 34 F C 1.915 177.638 175.800 -0.127 0.000 1.159 34 F CA 2.423 60.323 58.000 -0.167 0.000 1.183 34 F CB -1.033 37.886 39.000 -0.136 0.000 0.959 34 F HN 0.251 nan 8.300 nan 0.000 0.490 35 N N 0.412 119.009 118.700 -0.172 0.000 2.058 35 N HA -0.374 4.366 4.740 0.000 0.000 0.200 35 N C 1.857 177.212 175.510 -0.259 0.000 1.033 35 N CA 2.088 54.997 53.050 -0.236 0.000 0.880 35 N CB -1.074 37.398 38.487 -0.026 0.000 1.069 35 N HN 0.454 nan 8.380 nan 0.000 0.461 36 Q N 1.123 120.824 119.800 -0.165 0.000 2.188 36 Q HA -0.248 4.092 4.340 0.000 0.000 0.217 36 Q C 2.021 177.909 176.000 -0.186 0.000 1.018 36 Q CA 2.235 57.952 55.803 -0.144 0.000 0.910 36 Q CB -0.549 28.117 28.738 -0.120 0.000 0.979 36 Q HN 0.542 nan 8.270 nan 0.000 0.413 37 M N -0.549 118.894 119.600 -0.261 0.000 2.200 37 M HA -0.189 4.291 4.480 0.000 0.000 0.261 37 M C 1.980 178.130 176.300 -0.250 0.000 1.074 37 M CA 2.380 57.526 55.300 -0.256 0.000 1.098 37 M CB -0.358 32.048 32.600 -0.324 0.000 1.268 37 M HN 0.425 nan 8.290 nan 0.000 0.432 38 I N 0.736 121.095 120.570 -0.352 0.000 2.178 38 I HA -0.450 3.720 4.170 0.000 0.000 0.243 38 I C 2.346 178.398 176.117 -0.109 0.000 1.019 38 I CA 2.165 63.343 61.300 -0.203 0.000 1.294 38 I CB -1.118 36.742 38.000 -0.234 0.000 0.996 38 I HN 0.482 nan 8.210 nan 0.000 0.415 39 I N 0.483 120.977 120.570 -0.126 0.000 2.052 39 I HA -0.337 3.833 4.170 0.000 0.000 0.235 39 I C 2.670 178.708 176.117 -0.132 0.000 1.046 39 I CA 2.330 63.572 61.300 -0.096 0.000 1.308 39 I CB -1.033 36.911 38.000 -0.093 0.000 1.031 39 I HN 0.288 nan 8.210 nan 0.000 0.395 40 T N 1.164 115.611 114.554 -0.179 0.000 2.714 40 T HA -0.238 4.112 4.350 0.000 0.000 0.268 40 T C 1.705 176.205 174.700 -0.333 0.000 1.036 40 T CA 1.511 63.450 62.100 -0.268 0.000 1.148 40 T CB -0.170 68.520 68.868 -0.297 0.000 0.856 40 T HN 0.167 nan 8.240 nan 0.000 0.462 41 M N 1.146 120.575 119.600 -0.285 0.000 2.214 41 M HA 0.097 4.577 4.480 0.000 0.000 0.257 41 M C 0.883 177.021 176.300 -0.269 0.000 1.125 41 M CA 0.625 55.698 55.300 -0.378 0.000 1.099 41 M CB -1.570 30.747 32.600 -0.472 0.000 1.209 41 M HN 0.123 nan 8.290 nan 0.000 0.448 42 N N 1.433 120.069 118.700 -0.106 0.000 1.576 42 N HA -0.108 4.632 4.740 0.000 0.000 0.365 42 N C 0.996 176.538 175.510 0.053 0.000 1.235 42 N CA 1.403 54.513 53.050 0.100 0.000 0.770 42 N CB -0.040 38.536 38.487 0.148 0.000 0.985 42 N HN 0.745 nan 8.380 nan 0.000 0.528 43 G N 2.823 111.700 108.800 0.129 0.000 3.141 43 G HA2 -0.253 3.707 3.960 0.000 0.000 0.205 43 G HA3 -0.253 3.707 3.960 0.000 0.000 0.205 43 G C -0.167 174.811 174.900 0.130 0.000 1.924 43 G CA -0.323 44.839 45.100 0.102 0.000 1.573 43 G HN 0.624 nan 8.290 nan 0.000 0.591 44 N N 3.577 122.338 118.700 0.102 0.000 2.356 44 N HA 0.233 4.973 4.740 0.000 0.000 0.252 44 N C 0.143 175.841 175.510 0.313 0.000 1.241 44 N CA 1.337 54.489 53.050 0.168 0.000 0.861 44 N CB 0.378 39.003 38.487 0.230 0.000 1.075 44 N HN 0.841 nan 8.380 nan 0.000 0.461 45 E N 1.185 121.526 120.200 0.236 0.000 2.212 45 E HA 0.581 4.931 4.350 0.000 0.000 0.270 45 E C -1.011 175.753 176.600 0.274 0.000 0.956 45 E CA -0.612 56.011 56.400 0.372 0.000 0.825 45 E CB 1.150 30.984 29.700 0.225 0.000 1.167 45 E HN 0.257 nan 8.360 nan 0.000 0.400 46 F N 0.121 120.253 119.950 0.303 0.000 2.576 46 F HA 0.331 4.858 4.527 0.000 0.000 0.313 46 F C 0.030 176.029 175.800 0.332 0.000 1.078 46 F CA -0.811 57.390 58.000 0.335 0.000 0.921 46 F CB 2.341 41.630 39.000 0.482 0.000 1.232 46 F HN 0.326 nan 8.300 nan 0.000 0.459 47 Q N 1.064 121.089 119.800 0.375 0.000 2.337 47 Q HA 0.650 4.990 4.340 0.000 0.000 0.266 47 Q C -0.809 175.360 176.000 0.281 0.000 1.023 47 Q CA -0.797 55.158 55.803 0.253 0.000 0.829 47 Q CB 2.696 31.502 28.738 0.113 0.000 1.306 47 Q HN 0.811 nan 8.270 nan 0.000 0.449 48 T N -1.420 113.290 114.554 0.259 0.000 2.903 48 T HA 0.860 5.210 4.350 0.000 0.000 0.299 48 T C 0.238 175.003 174.700 0.109 0.000 1.093 48 T CA 0.030 62.255 62.100 0.209 0.000 1.002 48 T CB 1.897 70.966 68.868 0.336 0.000 1.127 48 T HN 0.934 nan 8.240 nan 0.000 0.488 49 G N 0.251 109.079 108.800 0.047 0.000 2.587 49 G HA2 0.374 4.334 3.960 0.000 0.000 0.212 49 G HA3 0.374 4.334 3.960 0.000 0.000 0.212 49 G C 0.434 175.340 174.900 0.011 0.000 1.327 49 G CA 0.435 45.538 45.100 0.004 0.000 0.898 49 G HN 2.769 nan 8.290 nan 0.000 0.551 50 G N -1.437 107.366 108.800 0.005 0.000 2.526 50 G HA2 0.327 4.287 3.960 0.000 0.000 0.225 50 G HA3 0.327 4.287 3.960 0.000 0.000 0.225 50 G C -0.123 174.785 174.900 0.015 0.000 1.120 50 G CA 0.623 45.730 45.100 0.012 0.000 0.904 50 G HN 2.175 nan 8.290 nan 0.000 0.498 51 I N -0.846 119.733 120.570 0.015 0.000 2.714 51 I HA 0.480 4.650 4.170 0.000 0.000 0.290 51 I C 1.008 177.149 176.117 0.039 0.000 1.663 51 I CA 0.397 61.713 61.300 0.026 0.000 1.011 51 I CB 1.262 39.278 38.000 0.026 0.000 1.462 51 I HN 1.763 nan 8.210 nan 0.000 0.476 52 G N 5.802 114.633 108.800 0.051 0.000 2.596 52 G HA2 -0.355 3.605 3.960 0.000 0.000 0.334 52 G HA3 -0.355 3.605 3.960 0.000 0.000 0.334 52 G C 0.311 175.257 174.900 0.078 0.000 1.351 52 G CA 0.734 45.875 45.100 0.069 0.000 0.965 52 G HN 0.753 nan 8.290 nan 0.000 0.533 53 N N 0.557 119.328 118.700 0.118 0.000 2.484 53 N HA 0.205 4.945 4.740 0.000 0.000 0.245 53 N C -0.092 175.527 175.510 0.183 0.000 1.184 53 N CA 0.034 53.169 53.050 0.142 0.000 0.884 53 N CB 0.046 38.626 38.487 0.156 0.000 1.182 53 N HN 0.378 nan 8.380 nan 0.000 0.493 54 L N 1.646 122.913 121.223 0.073 0.000 2.262 54 L HA 0.480 4.820 4.340 0.000 0.000 0.288 54 L C -2.346 174.500 176.870 -0.040 0.000 1.035 54 L CA -1.994 52.806 54.840 -0.067 0.000 0.820 54 L CB 0.865 42.833 42.059 -0.152 0.000 1.204 54 L HN -0.096 nan 8.230 nan 0.000 0.424 55 P HA 0.094 nan 4.420 nan 0.000 0.266 55 P C -0.799 176.493 177.300 -0.014 0.000 1.193 55 P CA 0.495 63.593 63.100 -0.003 0.000 0.770 55 P CB 0.354 32.066 31.700 0.020 0.000 0.836 56 I N 3.287 123.846 120.570 -0.017 0.000 2.412 56 I HA 0.290 4.460 4.170 0.000 0.000 0.279 56 I C 0.616 176.683 176.117 -0.083 0.000 1.063 56 I CA -0.366 60.922 61.300 -0.021 0.000 1.193 56 I CB 0.319 38.310 38.000 -0.015 0.000 1.370 56 I HN 0.116 nan 8.210 nan 0.000 0.479 57 R N 3.515 123.935 120.500 -0.133 0.000 2.368 57 R HA 0.410 4.750 4.340 0.000 0.000 0.302 57 R C -0.545 175.355 176.300 -0.666 0.000 1.002 57 R CA -0.837 54.999 56.100 -0.440 0.000 0.929 57 R CB 1.116 31.035 30.300 -0.634 0.000 1.073 57 R HN 0.345 nan 8.270 nan 0.000 0.464 58 N N 1.712 120.038 118.700 -0.623 0.000 2.422 58 N HA 0.231 4.971 4.740 0.000 0.000 0.266 58 N C -1.521 173.683 175.510 -0.510 0.000 1.007 58 N CA -0.353 52.455 53.050 -0.405 0.000 0.941 58 N CB 0.714 39.114 38.487 -0.144 0.000 1.115 58 N HN 0.312 nan 8.380 nan 0.000 0.492 59 W N 1.817 123.228 121.300 0.186 0.000 2.429 59 W HA 0.508 5.168 4.660 0.000 0.000 0.314 59 W C 0.373 177.013 176.519 0.202 0.000 1.062 59 W CA -0.746 56.663 57.345 0.106 0.000 1.211 59 W CB 0.822 30.274 29.460 -0.013 0.000 1.305 59 W HN 0.240 nan 8.180 nan 0.000 0.476 60 N N 1.660 120.562 118.700 0.337 0.000 2.265 60 N HA 0.535 5.275 4.740 0.000 0.000 0.300 60 N C -1.744 173.924 175.510 0.264 0.000 1.148 60 N CA -0.622 52.654 53.050 0.377 0.000 0.772 60 N CB 1.741 40.370 38.487 0.237 0.000 1.434 60 N HN 0.140 nan 8.380 nan 0.000 0.481 61 F N 0.266 120.352 119.950 0.227 0.000 2.538 61 F HA 0.381 4.908 4.527 0.000 0.000 0.325 61 F C -0.213 175.737 175.800 0.251 0.000 1.066 61 F CA -0.775 57.399 58.000 0.289 0.000 0.946 61 F CB 1.596 40.699 39.000 0.172 0.000 1.199 61 F HN 0.325 nan 8.300 nan 0.000 0.473 62 D N 0.858 121.577 120.400 0.531 0.000 3.198 62 D HA 0.187 4.827 4.640 0.000 0.000 0.237 62 D C -1.448 174.806 176.300 -0.077 0.000 1.468 62 D CA -0.107 53.993 54.000 0.167 0.000 0.948 62 D CB -0.988 39.783 40.800 -0.049 0.000 1.479 62 D HN 0.087 nan 8.370 nan 0.000 0.611 63 F N 0.532 120.541 119.950 0.098 0.000 2.551 63 F HA 0.760 5.287 4.527 0.000 0.000 0.316 63 F C 1.178 177.008 175.800 0.049 0.000 1.089 63 F CA -0.971 57.073 58.000 0.074 0.000 0.915 63 F CB 2.271 41.346 39.000 0.125 0.000 1.186 63 F HN 0.177 nan 8.300 nan 0.000 0.456 64 G N 2.163 111.058 108.800 0.158 0.000 2.476 64 G HA2 0.500 4.460 3.960 0.000 0.000 0.269 64 G HA3 0.500 4.460 3.960 0.000 0.000 0.269 64 G C 0.165 175.146 174.900 0.135 0.000 1.195 64 G CA -0.538 44.625 45.100 0.105 0.000 0.843 64 G HN 0.604 nan 8.290 nan 0.000 0.545 65 L N -0.495 120.786 121.223 0.098 0.000 2.491 65 L HA 0.310 4.650 4.340 0.000 0.000 0.164 65 L C 0.424 177.379 176.870 0.143 0.000 0.979 65 L CA -0.185 54.718 54.840 0.104 0.000 1.124 65 L CB -0.017 42.085 42.059 0.073 0.000 1.685 65 L HN 0.214 nan 8.230 nan 0.000 0.467 66 L N -0.292 121.033 121.223 0.170 0.000 2.349 66 L HA 0.381 4.721 4.340 0.000 0.000 0.278 66 L C 0.613 177.628 176.870 0.243 0.000 0.996 66 L CA -0.609 54.364 54.840 0.222 0.000 0.825 66 L CB 1.531 43.753 42.059 0.271 0.000 1.243 66 L HN 0.624 nan 8.230 nan 0.000 0.412 67 G N 1.469 110.454 108.800 0.308 0.000 2.268 67 G HA2 0.207 4.167 3.960 0.000 0.000 0.330 67 G HA3 0.207 4.167 3.960 0.000 0.000 0.330 67 G C 0.618 175.520 174.900 0.003 0.000 1.413 67 G CA 1.055 46.259 45.100 0.173 0.000 1.094 67 G HN 0.720 nan 8.290 nan 0.000 0.581 68 T N -5.103 109.288 114.554 -0.272 0.000 3.418 68 T HA 0.018 4.368 4.350 0.000 0.000 0.282 68 T C 0.613 174.940 174.700 -0.623 0.000 0.863 68 T CA 0.585 62.337 62.100 -0.580 0.000 0.823 68 T CB -0.617 67.885 68.868 -0.610 0.000 1.239 68 T HN 0.668 nan 8.240 nan 0.000 0.766 69 T N 4.787 119.084 114.554 -0.428 0.000 2.451 69 T HA -0.019 4.331 4.350 0.000 0.000 0.261 69 T C 0.792 175.307 174.700 -0.308 0.000 1.174 69 T CA 0.520 62.432 62.100 -0.314 0.000 3.895 69 T CB -1.212 67.501 68.868 -0.258 0.000 0.577 69 T HN 0.694 nan 8.240 nan 0.000 0.206 70 L N 3.193 124.255 121.223 -0.267 0.000 2.484 70 L HA 0.132 4.472 4.340 0.000 0.000 0.297 70 L C 0.673 177.488 176.870 -0.092 0.000 1.292 70 L CA -0.406 54.327 54.840 -0.178 0.000 0.827 70 L CB -0.069 41.916 42.059 -0.124 0.000 1.077 70 L HN 0.576 nan 8.230 nan 0.000 0.560 71 L N 1.796 123.002 121.223 -0.029 0.000 3.634 71 L HA -0.232 4.108 4.340 0.000 0.000 0.647 71 L C -0.432 176.432 176.870 -0.009 0.000 1.199 71 L CA 1.610 56.444 54.840 -0.010 0.000 1.027 71 L CB -1.831 40.215 42.059 -0.021 0.000 1.511 71 L HN 1.206 nan 8.230 nan 0.000 0.855 72 N N 0.527 119.236 118.700 0.015 0.000 4.349 72 N HA -0.182 4.558 4.740 0.000 0.000 0.331 72 N C -0.401 175.103 175.510 -0.010 0.000 1.863 72 N CA 1.141 54.200 53.050 0.015 0.000 3.061 72 N CB -0.142 38.352 38.487 0.011 0.000 0.322 72 N HN 0.587 nan 8.380 nan 0.000 0.864 73 L N 0.454 121.684 121.223 0.011 0.000 2.397 73 L HA 0.339 4.679 4.340 0.000 0.000 0.271 73 L C 0.771 177.662 176.870 0.035 0.000 1.148 73 L CA -0.602 54.242 54.840 0.006 0.000 0.825 73 L CB 0.335 42.473 42.059 0.132 0.000 1.117 73 L HN 0.616 nan 8.230 nan 0.000 0.456 74 D N 2.191 122.613 120.400 0.037 0.000 2.210 74 D HA 0.252 4.892 4.640 0.000 0.000 0.249 74 D C 0.792 177.150 176.300 0.097 0.000 1.078 74 D CA -0.184 53.846 54.000 0.050 0.000 0.875 74 D CB 2.054 42.870 40.800 0.027 0.000 1.175 74 D HN 0.593 nan 8.370 nan 0.000 0.440 75 A N 3.996 126.855 122.820 0.065 0.000 1.923 75 A HA -0.421 3.899 4.320 0.000 0.000 0.222 75 A C 1.958 179.585 177.584 0.072 0.000 1.258 75 A CA 2.669 54.742 52.037 0.059 0.000 0.670 75 A CB -1.410 17.611 19.000 0.035 0.000 0.834 75 A HN 0.817 nan 8.150 nan 0.000 0.470 76 N N -1.914 116.829 118.700 0.071 0.000 2.184 76 N HA -0.250 4.490 4.740 0.000 0.000 0.190 76 N C 1.487 177.061 175.510 0.106 0.000 1.011 76 N CA 2.190 55.282 53.050 0.071 0.000 0.867 76 N CB -0.449 38.077 38.487 0.064 0.000 0.993 76 N HN 0.605 nan 8.380 nan 0.000 0.433 77 Y N 0.230 120.530 120.300 -0.000 0.000 2.200 77 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 77 Y C 2.062 177.961 175.900 -0.002 0.000 1.137 77 Y CA 1.239 59.339 58.100 0.000 0.000 1.163 77 Y CB -0.536 37.925 38.460 0.002 0.000 0.988 77 Y HN -0.041 nan 8.280 nan 0.000 0.518 78 V N 0.444 120.364 119.914 0.011 0.000 2.214 78 V HA -0.318 3.802 4.120 0.000 0.000 0.244 78 V C 2.384 178.413 176.094 -0.108 0.000 1.045 78 V CA 2.254 64.505 62.300 -0.081 0.000 0.993 78 V CB -0.879 30.941 31.823 -0.006 0.000 0.633 78 V HN 0.281 nan 8.190 nan 0.000 0.449 79 E N 0.852 121.025 120.200 -0.045 0.000 2.164 79 E HA -0.280 4.070 4.350 0.000 0.000 0.206 79 E C 2.302 178.876 176.600 -0.044 0.000 1.032 79 E CA 2.416 58.796 56.400 -0.033 0.000 0.832 79 E CB -0.822 28.873 29.700 -0.007 0.000 0.742 79 E HN 0.868 nan 8.360 nan 0.000 0.460 80 T N -2.223 112.294 114.554 -0.062 0.000 3.113 80 T HA 0.213 4.563 4.350 0.000 0.000 0.263 80 T C 1.651 176.298 174.700 -0.088 0.000 1.143 80 T CA 0.960 63.027 62.100 -0.055 0.000 1.090 80 T CB 0.195 69.036 68.868 -0.045 0.000 0.922 80 T HN 0.177 nan 8.240 nan 0.000 0.521 81 A N 1.630 124.354 122.820 -0.159 0.000 1.938 81 A HA 0.364 4.684 4.320 0.000 0.000 0.207 81 A C 2.456 179.974 177.584 -0.111 0.000 1.292 81 A CA 0.102 52.024 52.037 -0.191 0.000 0.700 81 A CB -0.302 18.481 19.000 -0.363 0.000 0.947 81 A HN 0.332 nan 8.150 nan 0.000 0.476 82 R N 0.405 120.848 120.500 -0.097 0.000 2.117 82 R HA -0.171 4.169 4.340 0.000 0.000 0.243 82 R C 2.043 178.348 176.300 0.009 0.000 1.143 82 R CA 1.540 57.610 56.100 -0.050 0.000 0.968 82 R CB -0.326 29.953 30.300 -0.035 0.000 0.863 82 R HN 0.626 nan 8.270 nan 0.000 0.444 83 N N -0.029 118.687 118.700 0.027 0.000 2.289 83 N HA -0.113 4.627 4.740 0.000 0.000 0.184 83 N C 0.794 176.398 175.510 0.157 0.000 1.016 83 N CA 1.411 54.509 53.050 0.080 0.000 0.872 83 N CB 0.157 38.682 38.487 0.064 0.000 0.973 83 N HN 0.152 nan 8.380 nan 0.000 0.433 84 T N 0.382 115.020 114.554 0.142 0.000 3.051 84 T HA 0.230 4.580 4.350 0.000 0.000 0.255 84 T C 1.955 176.716 174.700 0.101 0.000 1.085 84 T CA -0.021 62.200 62.100 0.202 0.000 1.109 84 T CB 0.449 69.436 68.868 0.199 0.000 0.921 84 T HN 0.182 nan 8.240 nan 0.000 0.488 85 I N 1.233 121.827 120.570 0.040 0.000 2.333 85 I HA -0.062 4.108 4.170 0.000 0.000 0.246 85 I C 1.825 178.043 176.117 0.167 0.000 1.106 85 I CA 0.894 62.210 61.300 0.027 0.000 1.411 85 I CB -0.258 37.710 38.000 -0.054 0.000 1.082 85 I HN 0.061 nan 8.210 nan 0.000 0.420 86 D N 0.222 120.710 120.400 0.146 0.000 2.411 86 D HA -0.208 4.432 4.640 0.000 0.000 0.226 86 D C 1.524 177.963 176.300 0.232 0.000 0.988 86 D CA 1.157 55.251 54.000 0.156 0.000 0.938 86 D CB 0.024 40.900 40.800 0.127 0.000 0.883 86 D HN 0.408 nan 8.370 nan 0.000 0.525 87 Y N -0.743 119.642 120.300 0.142 0.000 2.479 87 Y HA 0.035 4.585 4.550 0.000 0.000 0.283 87 Y C 1.564 177.422 175.900 -0.070 0.000 1.109 87 Y CA 0.376 58.505 58.100 0.050 0.000 1.239 87 Y CB -0.062 38.402 38.460 0.007 0.000 1.108 87 Y HN -0.210 nan 8.280 nan 0.000 0.548 88 F N -1.035 118.863 119.950 -0.086 0.000 2.234 88 F HA -0.089 4.438 4.527 0.000 0.000 0.296 88 F C 2.204 177.973 175.800 -0.053 0.000 1.089 88 F CA 1.058 59.005 58.000 -0.089 0.000 1.343 88 F CB -1.009 37.978 39.000 -0.022 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.221 120.215 119.914 0.133 0.000 2.220 89 V HA -0.339 3.781 4.120 0.000 0.000 0.242 89 V C 2.056 178.111 176.094 -0.066 0.000 1.041 89 V CA 2.248 64.569 62.300 0.035 0.000 0.990 89 V CB -0.933 30.915 31.823 0.042 0.000 0.634 89 V HN 0.179 nan 8.190 nan 0.000 0.452 90 D N -0.931 119.431 120.400 -0.063 0.000 2.369 90 D HA -0.229 4.411 4.640 0.000 0.000 0.213 90 D C 1.546 177.608 176.300 -0.396 0.000 0.982 90 D CA 1.132 55.062 54.000 -0.117 0.000 0.931 90 D CB -0.117 40.691 40.800 0.014 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.083 119.431 119.950 -0.727 0.000 2.135 91 F HA -0.020 4.507 4.527 0.000 0.000 0.280 91 F C 2.234 177.608 175.800 -0.710 0.000 1.109 91 F CA 0.774 58.072 58.000 -1.171 0.000 1.163 91 F CB -0.833 37.478 39.000 -1.149 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.184 120.756 119.914 -0.570 0.000 2.311 92 V HA -0.410 3.710 4.120 0.000 0.000 0.256 92 V C 2.165 178.000 176.094 -0.431 0.000 1.077 92 V CA 2.379 64.377 62.300 -0.504 0.000 1.067 92 V CB -1.100 30.619 31.823 -0.173 0.000 0.659 92 V HN 0.453 nan 8.190 nan 0.000 0.451 93 D N 0.516 120.730 120.400 -0.310 0.000 2.108 93 D HA -0.213 4.427 4.640 0.000 0.000 0.190 93 D C 1.995 178.146 176.300 -0.247 0.000 0.995 93 D CA 1.743 55.622 54.000 -0.202 0.000 0.834 93 D CB -0.418 40.308 40.800 -0.122 0.000 0.967 93 D HN 0.388 nan 8.370 nan 0.000 0.446 94 N N -0.542 117.964 118.700 -0.323 0.000 2.513 94 N HA -0.108 4.632 4.740 0.000 0.000 0.187 94 N C 1.596 176.901 175.510 -0.341 0.000 1.056 94 N CA 0.422 53.317 53.050 -0.258 0.000 0.907 94 N CB 0.326 38.743 38.487 -0.117 0.000 0.954 94 N HN 0.190 nan 8.380 nan 0.000 0.445 95 V N -0.295 119.302 119.914 -0.528 0.000 2.436 95 V HA -0.106 4.014 4.120 0.000 0.000 0.240 95 V C 2.491 178.435 176.094 -0.249 0.000 1.040 95 V CA 0.670 62.688 62.300 -0.470 0.000 1.052 95 V CB -0.541 30.865 31.823 -0.694 0.000 0.707 95 V HN 0.279 nan 8.190 nan 0.000 0.469 96 C N 0.690 119.857 119.300 -0.221 0.000 2.386 96 C HA -0.268 4.192 4.460 0.000 0.000 0.279 96 C C 2.995 177.939 174.990 -0.076 0.000 1.208 96 C CA 1.853 60.801 59.018 -0.117 0.000 1.747 96 C CB -1.031 26.653 27.740 -0.093 0.000 2.046 96 C HN 0.526 nan 8.230 nan 0.000 0.453 97 M N 0.465 120.015 119.600 -0.084 0.000 2.116 97 M HA -0.248 4.232 4.480 0.000 0.000 0.255 97 M C 1.752 178.018 176.300 -0.056 0.000 1.075 97 M CA 2.384 57.649 55.300 -0.058 0.000 1.087 97 M CB -1.106 31.430 32.600 -0.105 0.000 1.340 97 M HN 0.453 nan 8.290 nan 0.000 0.402 98 D N 0.359 120.711 120.400 -0.080 0.000 2.144 98 D HA -0.187 4.453 4.640 0.000 0.000 0.199 98 D C 1.845 178.140 176.300 -0.008 0.000 0.984 98 D CA 1.183 55.155 54.000 -0.046 0.000 0.834 98 D CB 0.023 40.799 40.800 -0.040 0.000 0.955 98 D HN 0.439 nan 8.370 nan 0.000 0.465 99 E N -0.900 119.295 120.200 -0.008 0.000 2.463 99 E HA 0.039 4.389 4.350 0.000 0.000 0.193 99 E C 0.747 177.381 176.600 0.055 0.000 1.041 99 E CA -0.150 56.263 56.400 0.021 0.000 0.879 99 E CB 0.084 29.788 29.700 0.007 0.000 0.997 99 E HN 0.335 nan 8.360 nan 0.000 0.478 100 M N 0.939 120.572 119.600 0.056 0.000 2.637 100 M HA 0.066 4.546 4.480 0.000 0.000 0.286 100 M C 0.836 177.211 176.300 0.125 0.000 1.246 100 M CA -0.065 55.294 55.300 0.098 0.000 0.978 100 M CB 1.004 33.650 32.600 0.077 0.000 1.417 100 M HN 0.108 nan 8.290 nan 0.000 0.487 101 V N -4.010 115.973 119.914 0.115 0.000 3.151 101 V HA 0.299 4.419 4.120 0.000 0.000 0.235 101 V C 0.690 176.859 176.094 0.125 0.000 1.501 101 V CA -0.470 61.908 62.300 0.131 0.000 1.211 101 V CB -0.045 31.835 31.823 0.095 0.000 1.049 101 V HN 0.222 nan 8.190 nan 0.000 0.455 102 R N 2.991 123.544 120.500 0.088 0.000 2.537 102 R HA 0.485 4.825 4.340 0.000 0.000 0.280 102 R C -0.298 176.038 176.300 0.060 0.000 1.058 102 R CA 0.475 56.612 56.100 0.063 0.000 1.057 102 R CB 0.301 30.627 30.300 0.044 0.000 0.973 102 R HN 0.766 nan 8.270 nan 0.000 0.438 103 E N 0.517 120.728 120.200 0.019 0.000 2.392 103 E HA 0.535 4.885 4.350 0.000 0.000 0.269 103 E C -1.191 175.379 176.600 -0.050 0.000 0.924 103 E CA -1.064 55.308 56.400 -0.047 0.000 0.784 103 E CB 2.282 31.902 29.700 -0.133 0.000 1.292 103 E HN 0.331 nan 8.360 nan 0.000 0.447 104 S N 0.207 115.861 115.700 -0.075 0.000 2.592 104 S HA 0.060 4.530 4.470 0.000 0.000 0.275 104 S C 0.097 174.656 174.600 -0.068 0.000 1.169 104 S CA -0.466 57.702 58.200 -0.053 0.000 0.958 104 S CB 1.421 64.607 63.200 -0.024 0.000 1.095 104 S HN 0.551 nan 8.310 nan 0.000 0.471 105 Q N 3.704 123.467 119.800 -0.063 0.000 1.948 105 Q HA -0.136 4.204 4.340 0.000 0.000 0.205 105 Q C 2.335 178.306 176.000 -0.048 0.000 0.992 105 Q CA 1.691 57.456 55.803 -0.062 0.000 0.849 105 Q CB -0.484 28.225 28.738 -0.049 0.000 0.918 105 Q HN 0.826 nan 8.270 nan 0.000 0.421 106 R N 0.946 121.426 120.500 -0.034 0.000 2.235 106 R HA -0.158 4.182 4.340 0.000 0.000 0.222 106 R C 0.574 176.860 176.300 -0.024 0.000 1.095 106 R CA 1.649 57.734 56.100 -0.026 0.000 0.863 106 R CB -1.199 29.090 30.300 -0.018 0.000 0.824 106 R HN 0.151 nan 8.270 nan 0.000 0.432 107 N N 0.829 119.520 118.700 -0.016 0.000 2.976 107 N HA 0.283 5.023 4.740 0.000 0.000 0.255 107 N C -0.583 174.927 175.510 -0.001 0.000 1.312 107 N CA 0.125 53.171 53.050 -0.006 0.000 0.897 107 N CB 1.063 39.552 38.487 0.003 0.000 1.184 107 N HN 0.541 nan 8.380 nan 0.000 0.497 108 G N 0.545 109.337 108.800 -0.014 0.000 3.609 108 G HA2 0.082 4.042 3.960 0.000 0.000 0.280 108 G HA3 0.082 4.042 3.960 0.000 0.000 0.280 108 G C 0.876 175.787 174.900 0.019 0.000 1.155 108 G CA -0.148 44.945 45.100 -0.012 0.000 0.876 108 G HN 0.524 nan 8.290 nan 0.000 0.535 109 I N -1.118 119.475 120.570 0.039 0.000 4.057 109 I HA 0.657 4.827 4.170 0.000 0.000 0.334 109 I C 0.951 177.164 176.117 0.161 0.000 1.308 109 I CA -0.370 60.977 61.300 0.078 0.000 1.125 109 I CB 0.506 38.518 38.000 0.020 0.000 1.034 109 I HN 0.045 nan 8.210 nan 0.000 0.401 110 A N 0.722 123.617 122.820 0.124 0.000 2.373 110 A HA 0.872 5.192 4.320 0.000 0.000 0.291 110 A C -2.597 175.049 177.584 0.104 0.000 1.171 110 A CA -1.614 50.508 52.037 0.143 0.000 0.922 110 A CB -0.318 18.740 19.000 0.097 0.000 1.400 110 A HN 0.122 nan 8.150 nan 0.000 0.474 111 P HA 0.205 nan 4.420 nan 0.000 0.271 111 P C -0.196 177.122 177.300 0.031 0.000 1.216 111 P CA 0.107 63.231 63.100 0.040 0.000 0.776 111 P CB 0.716 32.425 31.700 0.015 0.000 0.881 112 Q N 0.305 120.122 119.800 0.027 0.000 2.580 112 Q HA 0.071 4.411 4.340 0.000 0.000 0.239 112 Q C 0.635 176.644 176.000 0.016 0.000 0.873 112 Q CA 0.536 56.353 55.803 0.022 0.000 0.951 112 Q CB -0.744 28.010 28.738 0.028 0.000 1.172 112 Q HN 0.600 nan 8.270 nan 0.000 0.616 113 S N 1.940 117.650 115.700 0.017 0.000 2.568 113 S HA 0.015 4.485 4.470 0.000 0.000 0.282 113 S C 0.495 175.104 174.600 0.015 0.000 1.338 113 S CA -0.179 58.032 58.200 0.019 0.000 1.045 113 S CB 0.669 63.882 63.200 0.021 0.000 0.873 113 S HN 0.024 nan 8.310 nan 0.000 0.516 114 D N 1.916 122.327 120.400 0.018 0.000 2.350 114 D HA -0.000 4.640 4.640 0.000 0.000 0.216 114 D C 1.597 177.906 176.300 0.015 0.000 0.968 114 D CA 0.874 54.876 54.000 0.002 0.000 0.894 114 D CB -0.190 40.612 40.800 0.003 0.000 0.909 114 D HN 0.568 nan 8.370 nan 0.000 0.520 115 S N 0.125 115.870 115.700 0.076 0.000 2.371 115 S HA -0.017 4.453 4.470 0.000 0.000 0.219 115 S C 1.726 176.419 174.600 0.154 0.000 1.040 115 S CA 0.017 58.335 58.200 0.197 0.000 0.958 115 S CB 0.061 63.367 63.200 0.176 0.000 0.860 115 S HN 0.140 nan 8.310 nan 0.000 0.487 116 L N 2.178 123.433 121.223 0.053 0.000 2.095 116 L HA 0.197 4.537 4.340 0.000 0.000 0.204 116 L C 2.185 179.034 176.870 -0.036 0.000 1.080 116 L CA 1.453 56.296 54.840 0.004 0.000 0.759 116 L CB -0.493 41.556 42.059 -0.016 0.000 0.914 116 L HN 0.059 nan 8.230 nan 0.000 0.439 117 R N -0.156 120.327 120.500 -0.029 0.000 2.185 117 R HA -0.235 4.105 4.340 0.000 0.000 0.247 117 R C 2.097 178.342 176.300 -0.092 0.000 1.159 117 R CA 1.562 57.635 56.100 -0.045 0.000 0.988 117 R CB -0.259 30.023 30.300 -0.030 0.000 0.871 117 R HN 0.404 nan 8.270 nan 0.000 0.458 118 K N 0.421 120.748 120.400 -0.122 0.000 2.361 118 K HA 0.058 4.378 4.320 0.000 0.000 0.196 118 K C 1.928 178.247 176.600 -0.469 0.000 1.039 118 K CA 0.143 56.295 56.287 -0.226 0.000 1.001 118 K CB 0.278 32.627 32.500 -0.252 0.000 0.795 118 K HN 0.090 nan 8.250 nan 0.000 0.495 119 L N 0.371 121.386 121.223 -0.347 0.000 2.131 119 L HA -0.076 4.264 4.340 0.000 0.000 0.206 119 L C 2.224 178.868 176.870 -0.377 0.000 1.087 119 L CA 1.046 55.594 54.840 -0.487 0.000 0.767 119 L CB -0.457 41.502 42.059 -0.167 0.000 0.917 119 L HN 0.174 nan 8.230 nan 0.000 0.441 120 S N 0.287 115.869 115.700 -0.197 0.000 2.500 120 S HA -0.024 4.446 4.470 0.000 0.000 0.239 120 S C 1.340 175.894 174.600 -0.078 0.000 0.989 120 S CA 0.187 58.332 58.200 -0.092 0.000 0.951 120 S CB -1.239 61.936 63.200 -0.042 0.000 0.759 120 S HN 0.341 nan 8.310 nan 0.000 0.523 121 G N 1.120 109.815 108.800 -0.176 0.000 2.670 121 G HA2 0.258 4.218 3.960 0.000 0.000 0.233 121 G HA3 0.258 4.218 3.960 0.000 0.000 0.233 121 G C 0.562 175.528 174.900 0.110 0.000 1.251 121 G CA -0.080 44.990 45.100 -0.050 0.000 0.849 121 G HN 0.332 nan 8.290 nan 0.000 0.588 122 L N 0.633 121.948 121.223 0.152 0.000 2.072 122 L HA 0.045 4.385 4.340 0.000 0.000 0.205 122 L C 2.882 179.883 176.870 0.217 0.000 1.079 122 L CA 2.083 57.017 54.840 0.157 0.000 0.752 122 L CB -0.411 41.710 42.059 0.103 0.000 0.906 122 L HN 0.767 nan 8.230 nan 0.000 0.436 123 K N -1.666 118.890 120.400 0.259 0.000 2.589 123 K HA -0.172 4.148 4.320 0.000 0.000 0.195 123 K C 1.142 177.768 176.600 0.042 0.000 1.042 123 K CA 1.455 57.821 56.287 0.131 0.000 0.940 123 K CB -0.491 32.036 32.500 0.046 0.000 0.776 123 K HN 0.280 nan 8.250 nan 0.000 0.487 124 F N 1.027 120.990 119.950 0.022 0.000 2.602 124 F HA 0.234 4.761 4.527 0.000 0.000 0.284 124 F C 2.023 177.836 175.800 0.021 0.000 1.111 124 F CA -0.345 57.667 58.000 0.019 0.000 1.405 124 F CB -0.176 38.845 39.000 0.034 0.000 1.121 124 F HN -0.185 nan 8.300 nan 0.000 0.603 125 K N 1.317 121.856 120.400 0.232 0.000 2.304 125 K HA -0.179 4.141 4.320 0.000 0.000 0.204 125 K C 1.343 178.005 176.600 0.104 0.000 1.044 125 K CA 1.043 57.417 56.287 0.145 0.000 0.932 125 K CB -0.257 32.312 32.500 0.115 0.000 0.735 125 K HN 0.086 nan 8.250 nan 0.000 0.468 126 R N 0.101 120.645 120.500 0.073 0.000 2.416 126 R HA -0.064 4.276 4.340 0.000 0.000 0.207 126 R C 0.788 177.102 176.300 0.023 0.000 1.220 126 R CA 0.605 56.724 56.100 0.032 0.000 1.194 126 R CB -0.339 29.956 30.300 -0.008 0.000 0.892 126 R HN 0.378 nan 8.270 nan 0.000 0.481 127 I N -2.175 118.430 120.570 0.058 0.000 4.046 127 I HA -0.004 4.166 4.170 0.000 0.000 0.285 127 I C 0.398 176.585 176.117 0.116 0.000 1.183 127 I CA -0.628 60.701 61.300 0.048 0.000 1.337 127 I CB -0.226 37.806 38.000 0.053 0.000 1.478 127 I HN -0.026 nan 8.210 nan 0.000 0.452 128 N N 2.806 121.608 118.700 0.170 0.000 1.810 128 N HA -0.132 4.608 4.740 0.000 0.000 0.329 128 N C -0.750 174.984 175.510 0.373 0.000 1.228 128 N CA 1.066 54.266 53.050 0.250 0.000 0.794 128 N CB -0.004 38.593 38.487 0.184 0.000 1.012 128 N HN 0.334 nan 8.380 nan 0.000 0.502 129 F N -0.153 119.871 119.950 0.123 0.000 2.878 129 F HA 0.244 4.771 4.527 0.000 0.000 0.322 129 F C -0.903 174.993 175.800 0.159 0.000 1.154 129 F CA -1.279 56.785 58.000 0.107 0.000 0.896 129 F CB 0.289 39.325 39.000 0.060 0.000 1.313 129 F HN 0.407 nan 8.300 nan 0.000 0.451 130 D N 2.236 122.320 120.400 -0.526 0.000 2.894 130 D HA -0.269 4.371 4.640 0.000 0.000 0.216 130 D C -0.393 175.834 176.300 -0.122 0.000 1.245 130 D CA 1.138 54.840 54.000 -0.495 0.000 0.728 130 D CB -0.823 39.429 40.800 -0.914 0.000 0.924 130 D HN 0.716 nan 8.370 nan 0.000 0.395 131 N N 0.298 119.005 118.700 0.013 0.000 3.259 131 N HA 0.060 4.800 4.740 0.000 0.000 0.308 131 N C 0.895 176.366 175.510 -0.064 0.000 1.334 131 N CA 0.137 53.184 53.050 -0.005 0.000 1.202 131 N CB 0.359 38.791 38.487 -0.091 0.000 1.485 131 N HN 0.225 nan 8.380 nan 0.000 0.549 132 S N -1.519 114.183 115.700 0.003 0.000 2.556 132 S HA 0.008 4.478 4.470 0.000 0.000 0.216 132 S C 0.868 175.468 174.600 -0.000 0.000 0.970 132 S CA -0.555 57.635 58.200 -0.017 0.000 0.912 132 S CB 0.453 63.643 63.200 -0.015 0.000 0.790 132 S HN 0.146 nan 8.310 nan 0.000 0.504 133 S N 2.226 117.950 115.700 0.040 0.000 2.503 133 S HA 0.152 4.622 4.470 0.000 0.000 0.317 133 S C 1.140 175.754 174.600 0.023 0.000 1.162 133 S CA -0.345 57.900 58.200 0.075 0.000 1.124 133 S CB -0.178 63.159 63.200 0.230 0.000 1.207 133 S HN 0.579 nan 8.310 nan 0.000 0.538 134 E N 3.518 123.736 120.200 0.030 0.000 2.435 134 E HA -0.334 4.016 4.350 0.000 0.000 0.242 134 E C 0.504 177.052 176.600 -0.087 0.000 1.125 134 E CA 2.408 58.792 56.400 -0.027 0.000 1.067 134 E CB -0.253 29.468 29.700 0.035 0.000 0.903 134 E HN 0.934 nan 8.360 nan 0.000 0.466 135 Y N -0.670 119.589 120.300 -0.069 0.000 2.220 135 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 135 Y C 2.133 178.038 175.900 0.009 0.000 1.129 135 Y CA 1.143 59.254 58.100 0.019 0.000 1.161 135 Y CB -0.333 38.200 38.460 0.123 0.000 0.997 135 Y HN 0.230 nan 8.280 nan 0.000 0.522 136 I N 0.433 121.000 120.570 -0.006 0.000 2.252 136 I HA -0.212 3.958 4.170 0.000 0.000 0.245 136 I C 2.286 178.351 176.117 -0.086 0.000 1.102 136 I CA 1.544 62.757 61.300 -0.144 0.000 1.385 136 I CB -0.745 36.810 38.000 -0.742 0.000 1.064 136 I HN 0.299 nan 8.210 nan 0.000 0.414 137 E N 0.308 120.416 120.200 -0.153 0.000 2.169 137 E HA -0.305 4.045 4.350 0.000 0.000 0.202 137 E C 1.689 178.219 176.600 -0.117 0.000 1.016 137 E CA 1.776 58.099 56.400 -0.130 0.000 0.817 137 E CB -0.166 29.446 29.700 -0.146 0.000 0.736 137 E HN 0.601 nan 8.360 nan 0.000 0.462 138 N N -0.260 118.340 118.700 -0.168 0.000 2.395 138 N HA -0.102 4.638 4.740 0.000 0.000 0.175 138 N C 1.447 176.949 175.510 -0.015 0.000 1.029 138 N CA 0.607 53.537 53.050 -0.199 0.000 0.897 138 N CB -0.307 37.842 38.487 -0.563 0.000 0.991 138 N HN 0.418 nan 8.380 nan 0.000 0.441 139 W N 3.176 124.444 121.300 -0.054 0.000 2.353 139 W HA -0.103 4.557 4.660 0.000 0.000 0.319 139 W C 1.577 178.090 176.519 -0.010 0.000 1.207 139 W CA 1.113 58.465 57.345 0.011 0.000 1.291 139 W CB -0.719 28.756 29.460 0.024 0.000 1.159 139 W HN 0.019 nan 8.180 nan 0.000 0.478 140 N N 1.017 119.901 118.700 0.307 0.000 2.011 140 N HA -0.243 4.497 4.740 0.000 0.000 0.199 140 N C 1.983 177.494 175.510 0.000 0.000 1.047 140 N CA 2.602 55.768 53.050 0.193 0.000 0.863 140 N CB -1.171 37.397 38.487 0.136 0.000 1.056 140 N HN 0.240 nan 8.380 nan 0.000 0.427 141 L N 1.209 122.416 121.223 -0.027 0.000 2.283 141 L HA -0.209 4.131 4.340 0.000 0.000 0.217 141 L C 2.526 179.342 176.870 -0.089 0.000 1.104 141 L CA 1.134 55.941 54.840 -0.055 0.000 0.772 141 L CB -0.408 41.611 42.059 -0.066 0.000 0.899 141 L HN 0.326 nan 8.230 nan 0.000 0.439 142 Q N 0.063 119.772 119.800 -0.153 0.000 2.212 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 142 Q C 1.776 177.642 176.000 -0.224 0.000 0.950 142 Q CA 0.824 56.505 55.803 -0.205 0.000 0.863 142 Q CB 0.055 28.617 28.738 -0.295 0.000 0.944 142 Q HN 0.514 nan 8.270 nan 0.000 0.465 143 N N 0.601 119.162 118.700 -0.231 0.000 2.459 143 N HA -0.054 4.686 4.740 0.000 0.000 0.181 143 N C 1.298 176.771 175.510 -0.062 0.000 1.046 143 N CA 0.626 53.591 53.050 -0.142 0.000 0.904 143 N CB 0.195 38.659 38.487 -0.039 0.000 0.964 143 N HN 0.267 nan 8.380 nan 0.000 0.444 144 R N -0.100 120.369 120.500 -0.052 0.000 2.225 144 R HA 0.271 4.611 4.340 0.000 0.000 0.194 144 R C -0.164 176.112 176.300 -0.039 0.000 0.957 144 R CA -0.085 55.998 56.100 -0.029 0.000 1.042 144 R CB 0.651 30.942 30.300 -0.015 0.000 1.004 144 R HN -0.005 nan 8.270 nan 0.000 0.509 145 R N 0.939 121.405 120.500 -0.056 0.000 1.172 145 R HA -0.104 4.236 4.340 0.000 0.000 0.424 145 R C -1.212 175.063 176.300 -0.042 0.000 1.297 145 R CA 0.132 56.200 56.100 -0.054 0.000 0.794 145 R CB -1.036 29.237 30.300 -0.045 0.000 2.751 145 R HN 0.318 nan 8.270 nan 0.000 0.511 146 Q N 0.415 120.189 119.800 -0.044 0.000 2.900 146 Q HA 0.178 4.518 4.340 0.000 0.000 0.297 146 Q C -1.055 174.926 176.000 -0.032 0.000 0.889 146 Q CA -1.100 54.683 55.803 -0.034 0.000 0.777 146 Q CB 1.516 30.235 28.738 -0.032 0.000 1.518 146 Q HN 0.436 nan 8.270 nan 0.000 0.430 147 R N 2.028 122.513 120.500 -0.025 0.000 2.637 147 R HA -0.012 4.328 4.340 0.000 0.000 0.331 147 R C 0.684 176.968 176.300 -0.027 0.000 1.166 147 R CA 0.840 56.929 56.100 -0.018 0.000 0.993 147 R CB -0.378 29.914 30.300 -0.014 0.000 1.012 147 R HN 0.672 nan 8.270 nan 0.000 0.461 148 T N 0.207 114.751 114.554 -0.016 0.000 5.825 148 T HA 0.308 4.658 4.350 0.000 0.000 0.383 148 T C 0.853 175.524 174.700 -0.048 0.000 0.920 148 T CA 0.106 62.185 62.100 -0.035 0.000 0.947 148 T CB 0.101 68.999 68.868 0.051 0.000 1.292 148 T HN 0.590 nan 8.240 nan 0.000 0.356 149 G N -0.139 108.657 108.800 -0.005 0.000 2.801 149 G HA2 0.367 4.327 3.960 0.000 0.000 0.648 149 G HA3 0.367 4.327 3.960 0.000 0.000 0.648 149 G C -1.295 173.471 174.900 -0.222 0.000 1.415 149 G CA -1.045 44.078 45.100 0.038 0.000 0.887 149 G HN 0.626 nan 8.290 nan 0.000 0.627 150 F N -0.063 119.943 119.950 0.093 0.000 2.620 150 F HA 0.844 5.371 4.527 0.000 0.000 0.320 150 F C 0.531 176.398 175.800 0.111 0.000 1.069 150 F CA -1.015 56.993 58.000 0.014 0.000 0.953 150 F CB 2.439 41.412 39.000 -0.045 0.000 1.322 150 F HN 0.401 nan 8.300 nan 0.000 0.479 151 T N 2.510 117.052 114.554 -0.020 0.000 2.786 151 T HA 0.685 5.035 4.350 0.000 0.000 0.283 151 T C -1.446 173.183 174.700 -0.118 0.000 0.992 151 T CA -0.346 61.795 62.100 0.069 0.000 0.954 151 T CB 0.175 69.059 68.868 0.026 0.000 0.934 151 T HN 0.220 nan 8.240 nan 0.000 0.440 152 F N 1.666 121.691 119.950 0.125 0.000 2.556 152 F HA 0.453 4.980 4.527 0.000 0.000 0.314 152 F C 0.052 175.926 175.800 0.124 0.000 1.106 152 F CA -1.404 56.663 58.000 0.112 0.000 0.911 152 F CB 1.189 40.233 39.000 0.073 0.000 1.190 152 F HN 0.531 nan 8.300 nan 0.000 0.448 153 H N 2.508 121.697 119.070 0.198 0.000 2.473 153 H HA 0.383 4.939 4.556 0.000 0.000 0.327 153 H C -0.145 175.250 175.328 0.111 0.000 1.105 153 H CA -1.018 55.103 56.048 0.121 0.000 1.280 153 H CB 1.009 30.814 29.762 0.071 0.000 1.450 153 H HN 0.604 nan 8.280 nan 0.000 0.492 154 K N 3.962 124.118 120.400 -0.407 0.000 3.777 154 K HA -0.137 4.183 4.320 0.000 0.000 0.276 154 K C -2.359 174.168 176.600 -0.121 0.000 0.877 154 K CA 0.414 56.518 56.287 -0.306 0.000 0.724 154 K CB -0.891 31.329 32.500 -0.467 0.000 1.589 154 K HN 0.630 nan 8.250 nan 0.000 0.444 155 P HA -0.115 nan 4.420 nan 0.000 0.270 155 P C -0.450 176.788 177.300 -0.102 0.000 1.221 155 P CA 0.143 63.200 63.100 -0.072 0.000 0.788 155 P CB 0.519 32.115 31.700 -0.173 0.000 0.904 156 N N 1.288 119.930 118.700 -0.097 0.000 2.976 156 N HA 0.140 4.880 4.740 0.000 0.000 0.255 156 N C 0.296 175.907 175.510 0.169 0.000 1.312 156 N CA -0.324 52.730 53.050 0.007 0.000 0.897 156 N CB -0.516 37.877 38.487 -0.157 0.000 1.184 156 N HN 0.212 nan 8.380 nan 0.000 0.497 157 I N 1.044 121.541 120.570 -0.122 0.000 3.265 157 I HA 0.343 4.513 4.170 0.000 0.000 0.282 157 I C -0.334 175.684 176.117 -0.165 0.000 1.207 157 I CA 0.436 61.603 61.300 -0.222 0.000 1.449 157 I CB 0.139 37.845 38.000 -0.489 0.000 1.121 157 I HN 0.132 nan 8.210 nan 0.000 0.442 158 F N 4.203 124.253 119.950 0.168 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.898 173.993 175.800 0.152 0.000 1.122 158 F CA -2.560 55.523 58.000 0.139 0.000 1.120 158 F CB 0.242 39.329 39.000 0.145 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.730 176.735 177.300 0.274 0.000 1.218 159 P CA -0.106 63.110 63.100 0.193 0.000 0.780 159 P CB 0.531 32.282 31.700 0.085 0.000 0.901 160 Y N 2.022 122.429 120.300 0.179 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.358 176.367 175.900 0.182 0.000 1.217 160 Y CA 1.203 59.414 58.100 0.186 0.000 1.506 160 Y CB 0.291 38.841 38.460 0.151 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.110 120.578 115.700 -0.387 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.586 172.835 174.600 -0.298 0.000 1.176 161 S CA -0.179 57.930 58.200 -0.153 0.000 1.014 161 S CB 0.256 63.566 63.200 0.183 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.352 125.955 122.820 -0.363 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.115 177.234 177.584 -0.391 0.000 1.160 162 A CA -0.436 51.392 52.037 -0.349 0.000 0.747 162 A CB 1.350 20.229 19.000 -0.203 0.000 1.170 162 A HN 0.959 nan 8.150 nan 0.000 0.458 163 S N 1.053 116.192 115.700 -0.934 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.542 172.262 174.600 -1.327 0.000 1.209 163 S CA -0.261 57.392 58.200 -0.911 0.000 0.884 163 S CB 0.928 63.759 63.200 -0.615 0.000 1.244 163 S HN 1.646 nan 8.310 nan 0.000 0.540 164 F N -0.629 118.778 119.950 -0.904 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.999 174.771 175.800 -0.049 0.000 1.126 164 F CA -0.637 57.057 58.000 -0.510 0.000 0.950 164 F CB 1.588 40.520 39.000 -0.114 0.000 1.360 164 F HN 0.379 nan 8.300 nan 0.000 0.469 165 T N 2.848 117.638 114.554 0.393 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.028 173.818 174.700 0.243 0.000 0.985 165 T CA -0.461 61.801 62.100 0.269 0.000 1.008 165 T CB 1.202 70.239 68.868 0.281 0.000 1.005 165 T HN 0.646 nan 8.240 nan 0.000 0.444 166 L N 4.053 125.399 121.223 0.205 0.000 2.268 166 L HA 0.377 4.717 4.340 0.000 0.000 0.289 166 L C 1.186 178.036 176.870 -0.033 0.000 1.064 166 L CA -0.661 54.208 54.840 0.048 0.000 0.824 166 L CB 0.509 42.559 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.601 121.254 118.700 -0.078 0.000 2.416 167 N HA -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.518 175.968 175.510 -0.100 0.000 1.036 167 N CA 0.666 53.666 53.050 -0.083 0.000 0.901 167 N CB 0.478 38.908 38.487 -0.096 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.030 121.455 120.500 -0.125 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 31.509 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.079 118.656 115.700 -0.205 0.000 2.625 169 S HA 0.561 5.031 4.470 0.000 0.000 0.271 169 S C -1.547 172.877 174.600 -0.293 0.000 1.161 169 S CA -0.891 57.117 58.200 -0.321 0.000 0.820 169 S CB 2.399 65.371 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.960 118.598 119.800 -0.405 0.000 2.482 170 Q HA 0.509 4.849 4.340 0.000 0.000 0.286 170 Q C -3.040 172.726 176.000 -0.390 0.000 1.007 170 Q CA -1.746 53.887 55.803 -0.284 0.000 0.801 170 Q CB 0.209 28.851 28.738 -0.161 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 1.129 178.474 177.300 0.074 0.000 1.158 171 P CA 3.347 66.412 63.100 -0.058 0.000 0.887 171 P CB -0.049 31.649 31.700 -0.002 0.000 0.792 172 A N -1.790 121.053 122.820 0.039 0.000 2.119 172 A HA -0.135 4.185 4.320 0.000 0.000 0.217 172 A C 0.346 178.067 177.584 0.229 0.000 1.153 172 A CA 0.957 53.072 52.037 0.130 0.000 0.692 172 A CB -1.496 17.552 19.000 0.079 0.000 0.799 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.529 118.536 119.070 -0.009 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.167 175.522 175.328 0.045 0.000 1.176 173 H CA 0.941 56.946 56.048 -0.072 0.000 1.142 173 H CB -1.179 28.566 29.762 -0.028 0.000 1.475 173 H HN 0.811 nan 8.280 nan 0.000 0.423 174 D N -1.177 119.300 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.330 176.825 176.300 0.325 0.000 1.114 174 D CA 0.063 54.221 54.000 0.262 0.000 0.837 174 D CB 0.462 41.380 40.800 0.197 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.511 119.261 118.700 0.082 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.480 173.906 175.510 -0.207 0.000 1.466 175 N CA -0.299 52.840 53.050 0.149 0.000 0.751 175 N CB 0.178 38.843 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.426 121.185 121.223 -0.774 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.129 176.838 176.870 -0.267 0.000 1.059 176 L CA -0.670 53.788 54.840 -0.636 0.000 0.801 176 L CB 1.412 42.924 42.059 -0.912 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.046 120.555 119.600 -0.151 0.000 2.322 177 M HA 0.636 5.116 4.480 0.000 0.000 0.285 177 M C -0.893 175.208 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.131 0.000 0.953 177 M CB 1.755 34.311 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 -0.764 0.000 2.360 178 G HA2 0.484 4.444 3.960 0.000 0.000 0.276 178 G HA3 0.484 4.444 3.960 0.000 0.000 0.276 178 G C -1.446 172.853 174.900 -1.002 0.000 1.256 178 G CA 0.123 44.833 45.100 -0.650 0.000 0.890 178 G HN 0.917 nan 8.290 nan 0.000 0.486 179 T N -1.996 112.321 114.554 -0.395 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.240 174.583 174.700 0.206 0.000 1.108 179 T CA -0.372 61.649 62.100 -0.133 0.000 1.004 179 T CB 1.860 70.786 68.868 0.097 0.000 1.159 179 T HN 1.523 nan 8.240 nan 0.000 0.499 180 M N 0.605 120.235 119.600 0.049 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.954 174.011 176.300 -0.558 0.000 1.192 180 M CA -0.861 54.226 55.300 -0.355 0.000 0.886 180 M CB 2.245 34.482 32.600 -0.605 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.933 122.924 121.300 -0.515 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.822 173.770 176.519 0.122 0.000 1.233 181 W CA -1.137 56.060 57.345 -0.247 0.000 1.176 181 W CB 1.001 30.239 29.460 -0.370 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.373 124.878 121.223 0.469 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.888 175.125 176.870 0.239 0.000 0.971 182 L CA -0.641 54.358 54.840 0.265 0.000 0.857 182 L CB 1.306 43.485 42.059 0.201 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.874 123.694 118.700 0.200 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 0.166 0.000 0.985 183 N CA -0.258 52.853 53.050 0.102 0.000 0.921 183 N CB 2.104 40.591 38.487 -0.000 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.614 123.615 122.820 0.302 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.507 177.584 0.393 0.000 1.054 184 A CA -0.029 52.228 52.037 0.366 0.000 0.756 184 A CB 0.619 19.831 19.000 0.354 0.000 1.293 184 A HN 0.826 nan 8.150 nan 0.000 0.395 185 G N 1.881 110.901 108.800 0.366 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 1.273 176.259 174.900 0.144 0.000 1.172 185 G CA 1.319 46.557 45.100 0.230 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.150 115.700 0.143 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.306 175.117 174.600 0.352 0.000 0.994 186 S CA 1.034 59.293 58.200 0.099 0.000 0.956 186 S CB 0.871 64.083 63.200 0.020 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.649 121.112 120.200 0.438 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.534 175.235 176.600 0.281 0.000 0.892 187 E CA -0.928 55.677 56.400 0.342 0.000 0.775 187 E CB 1.503 31.326 29.700 0.204 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.766 123.433 120.570 0.163 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.739 175.432 176.117 0.090 0.000 1.056 188 I CA -0.593 60.744 61.300 0.061 0.000 1.057 188 I CB 2.097 40.077 38.000 -0.033 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.713 124.587 119.800 0.124 0.000 2.323 189 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 189 Q C -1.589 174.543 176.000 0.221 0.000 1.048 189 Q CA -0.645 55.239 55.803 0.135 0.000 0.792 189 Q CB 3.716 32.511 28.738 0.095 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.113 121.078 119.914 0.084 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 -0.024 0.000 1.099 190 V CA -0.343 61.945 62.300 -0.021 0.000 0.920 190 V CB 1.912 33.548 31.823 -0.312 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.133 126.961 122.820 0.013 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 -0.016 0.000 1.068 191 A CA -0.146 51.922 52.037 0.051 0.000 0.743 191 A CB 1.881 20.995 19.000 0.191 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.704 109.395 108.800 -0.182 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.730 173.708 174.900 -0.770 0.000 1.194 192 G CA -0.481 43.840 45.100 -1.298 0.000 0.922 192 G HN 0.998 nan 8.290 nan 0.000 0.467 193 F N 0.536 120.267 119.950 -0.366 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.033 174.974 175.800 0.345 0.000 1.076 193 F CA -1.808 56.277 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 1.928 122.658 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.137 176.408 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.437 41.375 40.800 0.229 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.505 121.903 120.300 0.164 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.455 178.217 175.900 -0.230 0.000 1.155 195 Y CA 1.078 59.254 58.100 0.126 0.000 1.203 195 Y CB 0.256 38.792 38.460 0.126 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.167 114.379 115.700 -0.258 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.093 175.422 174.600 -0.451 0.000 0.967 196 S CA 0.188 57.892 58.200 -0.828 0.000 0.920 196 S CB -0.615 62.374 63.200 -0.352 0.000 0.773 196 S HN 0.544 nan 8.310 nan 0.000 0.529 197 C N 1.005 120.163 119.300 -0.237 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.399 176.261 174.990 -0.215 0.000 1.409 197 C CA 0.159 59.009 59.018 -0.280 0.000 2.024 197 C CB -3.001 24.381 27.740 -0.597 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.845 121.892 122.820 -0.138 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.206 178.738 177.584 -0.086 0.000 1.484 198 A CA 1.437 53.410 52.037 -0.107 0.000 0.813 198 A CB -1.794 17.143 19.000 -0.104 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.140 120.660 120.570 -0.084 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.391 177.510 176.117 0.003 0.000 1.111 199 I CA 2.505 63.791 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.794 38.000 0.023 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.528 119.229 118.700 0.001 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.031 175.528 175.510 -0.022 0.000 1.151 200 N CA 0.395 53.448 53.050 0.005 0.000 0.867 200 N CB 0.358 38.861 38.487 0.026 0.000 1.043 200 N HN 0.300 nan 8.380 nan 0.000 0.516 201 A N 2.083 124.877 122.820 -0.043 0.000 2.316 201 A HA 0.457 4.777 4.320 0.000 0.000 0.284 201 A C -2.165 175.384 177.584 -0.057 0.000 1.115 201 A CA -1.265 50.734 52.037 -0.064 0.000 0.812 201 A CB 0.181 19.124 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 0.453 177.721 177.300 -0.054 0.000 1.195 202 P CA 1.457 64.525 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 3.918 126.713 122.820 -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 1.213 53.228 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.038 0.000 1.076 203 A HN 0.712 nan 8.150 nan 0.000 0.729 204 N N -1.795 116.877 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.159 175.311 175.510 -0.066 0.000 1.072 204 N CA 1.350 54.368 53.050 -0.054 0.000 0.710 204 N CB -1.100 37.361 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.067 114.574 114.554 -0.079 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.569 174.038 174.700 -0.155 0.000 1.000 205 T CA -0.557 61.487 62.100 -0.093 0.000 0.978 205 T CB 2.100 70.924 68.868 -0.074 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.587 122.259 119.800 -0.212 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.678 174.950 176.000 -0.619 0.000 0.985 206 Q CA -0.677 54.880 55.803 -0.410 0.000 0.849 206 Q CB 1.495 29.967 28.738 -0.442 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 -1.578 173.874 176.000 -0.913 0.000 0.914 207 Q CA 0.145 55.603 55.803 -0.575 0.000 0.904 207 Q CB 0.612 29.147 28.738 -0.338 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.851 120.506 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.237 175.167 175.800 -0.660 0.000 1.069 208 F CA -0.864 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.314 40.584 39.000 -1.218 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.518 120.596 120.200 -0.204 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.225 174.429 176.600 0.090 0.000 0.953 209 E CA -0.753 55.608 56.400 -0.066 0.000 0.778 209 E CB 1.969 31.619 29.700 -0.084 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.596 122.680 119.070 0.023 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.528 173.724 175.328 -0.127 0.000 1.004 210 H CA -0.324 55.682 56.048 -0.070 0.000 1.288 210 H CB 0.830 30.603 29.762 0.019 0.000 1.607 210 H HN 0.428 nan 8.280 nan 0.000 0.522 211 I N 5.487 125.726 120.570 -0.553 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.737 175.033 176.117 -0.578 0.000 1.001 211 I CA -0.986 60.054 61.300 -0.434 0.000 1.119 211 I CB 1.964 39.806 38.000 -0.263 0.000 1.289 211 I HN 0.297 nan 8.210 nan 0.000 0.438 212 V N 5.772 125.452 119.914 -0.390 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.497 175.554 176.094 -0.072 0.000 1.027 212 V CA -0.698 61.417 62.300 -0.310 0.000 0.855 212 V CB 1.638 33.224 31.823 -0.395 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.752 124.532 119.800 -0.034 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.812 175.259 176.000 0.120 0.000 0.964 213 Q CA -0.447 55.382 55.803 0.044 0.000 0.900 213 Q CB 1.912 30.649 28.738 -0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.300 123.623 121.223 0.167 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.377 178.288 176.870 0.068 0.000 1.158 214 L CA -0.445 54.486 54.840 0.151 0.000 0.819 214 L CB 0.373 42.485 42.059 0.088 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.143 121.679 120.500 0.060 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.160 176.482 176.300 0.037 0.000 1.011 215 R CA 0.381 56.514 56.100 0.055 0.000 1.007 215 R CB -0.105 30.247 30.300 0.087 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.175 120.328 120.500 0.005 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.842 175.389 176.300 -0.116 0.000 0.998 216 R CA -1.015 55.061 56.100 -0.040 0.000 0.900 216 R CB 1.936 32.231 30.300 -0.008 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.437 123.270 119.914 -0.134 0.000 2.715 217 V HA 0.244 4.364 4.120 0.000 0.000 0.299 217 V C 0.495 176.414 176.094 -0.293 0.000 1.054 217 V CA -0.044 62.126 62.300 -0.217 0.000 1.077 217 V CB 0.806 32.547 31.823 -0.137 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.863 125.766 121.223 -0.534 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.222 176.882 176.870 -0.350 0.000 1.014 218 L CA -0.352 54.211 54.840 -0.462 0.000 0.814 218 L CB 2.249 43.969 42.059 -0.564 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.024 111.460 114.554 -0.116 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.367 175.101 174.700 0.057 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 0.012 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.744 112.857 114.554 0.078 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.342 175.093 174.700 0.084 0.000 0.759 220 T CA 0.317 62.461 62.100 0.073 0.000 1.899 220 T CB -2.739 66.166 68.868 0.062 0.000 1.822 220 T HN 1.778 nan 8.240 nan 0.000 0.778 221 A N 0.808 123.696 122.820 0.113 0.000 2.362 221 A HA 0.590 4.910 4.320 0.000 0.000 0.276 221 A C 0.680 178.284 177.584 0.033 0.000 1.153 221 A CA -0.264 51.843 52.037 0.116 0.000 0.813 221 A CB 0.595 19.750 19.000 0.259 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.685 118.266 114.554 0.046 0.000 2.743 222 T HA 0.543 4.893 4.350 0.000 0.000 0.292 222 T C -0.212 174.502 174.700 0.024 0.000 0.972 222 T CA 0.283 62.394 62.100 0.018 0.000 0.967 222 T CB -0.038 68.856 68.868 0.043 0.000 0.926 222 T HN 0.450 nan 8.240 nan 0.000 0.459 223 I N 2.287 122.845 120.570 -0.020 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.136 176.262 176.117 0.015 0.000 1.049 223 I CA -0.805 60.504 61.300 0.015 0.000 1.063 223 I CB 2.421 40.419 38.000 -0.003 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.501 121.089 114.554 0.058 0.000 2.767 224 T HA 0.453 4.803 4.350 0.000 0.000 0.284 224 T C -0.640 174.113 174.700 0.088 0.000 0.973 224 T CA -0.359 61.777 62.100 0.060 0.000 0.996 224 T CB 0.949 69.857 68.868 0.066 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.533 126.817 121.223 0.102 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.541 175.470 176.870 0.235 0.000 0.996 225 L CA -0.745 54.193 54.840 0.163 0.000 0.822 225 L CB 1.244 43.399 42.059 0.159 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.216 127.530 121.223 0.151 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.374 174.359 176.870 -0.229 0.000 0.998 226 L CA -1.719 53.115 54.840 -0.011 0.000 0.817 226 L CB 2.852 44.888 42.059 -0.039 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.250 nan 4.420 nan 0.000 0.276 227 P C -1.399 175.715 177.300 -0.310 0.000 1.244 227 P CA 0.016 62.724 63.100 -0.653 0.000 0.801 227 P CB 0.850 31.937 31.700 -1.021 0.000 1.006 228 D N -1.700 118.571 120.400 -0.216 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.853 175.394 176.300 -0.089 0.000 3.140 228 D CA 0.637 54.563 54.000 -0.124 0.000 2.729 228 D CB -1.169 39.571 40.800 -0.101 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.070 124.867 122.820 -0.038 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.141 178.697 177.584 -0.047 0.000 1.321 229 A CA -0.474 51.557 52.037 -0.010 0.000 0.804 229 A CB 0.424 19.506 19.000 0.137 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.109 121.270 120.200 -0.063 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.909 178.462 176.600 -0.079 0.000 0.998 230 E CA 1.438 57.818 56.400 -0.033 0.000 0.806 230 E CB 0.001 29.699 29.700 -0.002 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.290 120.630 120.500 -0.266 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.600 176.293 176.300 -1.012 0.000 1.131 231 R CA 1.101 56.882 56.100 -0.531 0.000 0.982 231 R CB 0.015 29.810 30.300 -0.841 0.000 0.868 231 R HN 0.138 nan 8.270 nan 0.000 0.453 232 F N -0.866 118.928 119.950 -0.260 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.666 176.328 175.800 -0.231 0.000 1.169 232 F CA -0.575 57.258 58.000 -0.279 0.000 1.299 232 F CB 1.375 40.353 39.000 -0.037 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.057 115.598 115.700 -0.264 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.133 174.403 174.600 -0.105 0.000 0.994 233 S CA -0.246 57.884 58.200 -0.117 0.000 0.956 233 S CB -0.139 63.058 63.200 -0.006 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.163 120.069 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.339 172.370 175.800 -0.151 0.000 1.057 234 F CA -3.687 54.249 58.000 -0.106 0.000 0.957 234 F CB -0.485 38.479 39.000 -0.061 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.274 nan 4.420 nan 0.000 0.264 235 P C -1.079 176.321 177.300 0.166 0.000 1.193 235 P CA 0.012 63.122 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 1.471 122.025 120.500 0.090 0.000 2.740 236 R HA 0.641 4.981 4.340 0.000 0.000 0.273 236 R C -1.447 174.890 176.300 0.063 0.000 0.998 236 R CA -1.111 55.046 56.100 0.095 0.000 0.900 236 R CB 2.084 32.393 30.300 0.015 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.072 123.980 119.914 -0.010 0.000 2.378 237 V HA 0.477 4.597 4.120 0.000 0.000 0.288 237 V C -0.319 175.607 176.094 -0.280 0.000 1.016 237 V CA -0.451 61.796 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 0.534 nan 8.190 nan 0.000 0.431 238 I N 3.919 124.117 120.570 -0.620 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 -0.692 60.158 61.300 -0.749 0.000 1.086 238 I CB 2.134 39.236 38.000 -1.496 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.982 120.593 118.700 -0.149 0.000 2.525 239 N HA 0.213 4.953 4.740 0.000 0.000 0.271 239 N C -0.328 175.389 175.510 0.345 0.000 1.194 239 N CA -0.425 52.668 53.050 0.072 0.000 0.964 239 N CB 0.772 39.319 38.487 0.101 0.000 1.126 239 N HN 0.666 nan 8.380 nan 0.000 0.452 240 S N 0.607 116.511 115.700 0.340 0.000 2.600 240 S HA 0.226 4.696 4.470 0.000 0.000 0.265 240 S C 1.378 176.239 174.600 0.436 0.000 1.325 240 S CA -0.483 57.964 58.200 0.412 0.000 1.002 240 S CB 1.165 64.466 63.200 0.167 0.000 0.921 240 S HN 0.669 nan 8.310 nan 0.000 0.554 241 A N 1.328 124.409 122.820 0.436 0.000 1.948 241 A HA -0.180 4.140 4.320 0.000 0.000 0.220 241 A C 1.719 179.368 177.584 0.109 0.000 1.177 241 A CA 1.885 54.039 52.037 0.194 0.000 0.636 241 A CB -1.111 17.956 19.000 0.111 0.000 0.815 241 A HN 0.980 nan 8.150 nan 0.000 0.449 242 D N -2.269 118.206 120.400 0.124 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.214 177.564 176.300 0.083 0.000 1.039 242 D CA 0.941 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 0.826 nan 8.370 nan 0.000 0.523 243 G N 0.118 108.983 108.800 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 0.646 45.801 45.100 0.091 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.554 121.315 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.360 178.983 177.584 0.066 0.000 1.156 244 A CA 2.532 54.610 52.037 0.069 0.000 0.683 244 A CB 0.106 19.148 19.000 0.071 0.000 0.808 244 A HN 1.453 nan 8.150 nan 0.000 0.455 245 T N -2.362 112.236 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.270 173.458 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.213 70.118 68.868 0.061 0.000 1.612 245 T HN 0.467 nan 8.240 nan 0.000 0.487 246 T N 0.601 115.172 114.554 0.029 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.872 173.856 174.700 0.048 0.000 1.027 246 T CA -0.896 61.207 62.100 0.005 0.000 0.988 246 T CB 1.190 70.039 68.868 -0.032 0.000 1.043 246 T HN 0.748 nan 8.240 nan 0.000 0.461 247 W N 1.800 122.995 121.300 -0.175 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.717 174.865 176.519 0.104 0.000 1.100 247 W CA -1.804 55.485 57.345 -0.093 0.000 1.195 247 W CB 0.538 29.854 29.460 -0.240 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.547 123.022 120.300 0.291 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.767 174.387 175.900 0.422 0.000 1.014 248 Y CA -2.662 55.564 58.100 0.211 0.000 1.111 248 Y CB 0.968 39.546 38.460 0.196 0.000 1.194 248 Y HN 0.257 nan 8.280 nan 0.000 0.462 249 F N 7.093 126.838 119.950 -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 -0.631 0.000 1.125 249 F CA -1.297 56.509 58.000 -0.324 0.000 0.989 249 F CB 0.931 39.722 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.724 125.946 118.700 -0.796 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.083 171.928 175.510 -0.831 0.000 1.396 250 N CA -2.251 50.234 53.050 -0.941 0.000 0.823 250 N CB 0.947 38.798 38.487 -1.059 0.000 1.162 250 N HN 0.122 nan 8.380 nan 0.000 0.503 251 P HA 0.084 nan 4.420 nan 0.000 0.271 251 P C -0.858 176.283 177.300 -0.266 0.000 1.218 251 P CA -0.293 62.424 63.100 -0.639 0.000 0.780 251 P CB 1.443 32.715 31.700 -0.714 0.000 0.901 252 V N 4.251 124.114 119.914 -0.086 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.928 175.212 176.094 0.076 0.000 1.042 252 V CA -0.953 61.360 62.300 0.023 0.000 0.872 252 V CB 1.331 33.209 31.823 0.092 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.274 127.876 120.570 0.054 0.000 2.385 253 I HA 0.501 4.671 4.170 0.000 0.000 0.294 253 I C -0.232 175.928 176.117 0.071 0.000 0.988 253 I CA -0.318 61.019 61.300 0.061 0.000 1.265 253 I CB 1.330 39.347 38.000 0.029 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.469 126.738 121.223 0.077 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.192 177.096 176.870 0.058 0.000 1.012 254 L CA -0.784 54.097 54.840 0.069 0.000 0.820 254 L CB 1.294 43.394 42.059 0.068 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.067 121.597 120.500 0.050 0.000 2.491 255 R HA 0.367 4.707 4.340 0.000 0.000 0.283 255 R C -2.441 173.914 176.300 0.092 0.000 1.072 255 R CA -1.257 54.868 56.100 0.042 0.000 1.048 255 R CB -0.478 29.847 30.300 0.042 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 0.227 0.000 1.220 256 P CA -0.190 63.033 63.100 0.204 0.000 0.768 256 P CB 0.810 32.610 31.700 0.167 0.000 0.848 257 N N 3.394 122.228 118.700 0.225 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.023 175.636 175.510 0.170 0.000 1.083 257 N CA -0.265 52.887 53.050 0.169 0.000 0.951 257 N CB 0.047 38.604 38.487 0.117 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.982 119.760 118.700 0.130 0.000 2.714 258 N HA -0.160 4.580 4.740 0.000 0.000 0.253 258 N C -1.133 174.455 175.510 0.130 0.000 1.024 258 N CA 0.409 53.519 53.050 0.099 0.000 0.726 258 N CB -1.254 37.270 38.487 0.061 0.000 0.908 258 N HN 0.289 nan 8.380 nan 0.000 0.542 259 V N 0.592 120.605 119.914 0.164 0.000 2.585 259 V HA 0.031 4.151 4.120 0.000 0.000 0.296 259 V C 0.858 177.006 176.094 0.090 0.000 1.035 259 V CA 0.559 62.971 62.300 0.187 0.000 1.084 259 V CB 0.901 32.861 31.823 0.229 0.000 0.953 259 V HN 0.163 nan 8.190 nan 0.000 0.483 260 E N 3.540 123.802 120.200 0.104 0.000 2.281 260 E HA 0.461 4.811 4.350 0.000 0.000 0.266 260 E C -1.559 175.064 176.600 0.038 0.000 0.893 260 E CA -0.540 55.891 56.400 0.051 0.000 0.798 260 E CB 2.467 32.184 29.700 0.028 0.000 1.245 260 E HN 0.423 nan 8.360 nan 0.000 0.410 261 V N 3.113 123.041 119.914 0.024 0.000 2.398 261 V HA 0.300 4.420 4.120 0.000 0.000 0.286 261 V C -0.265 175.740 176.094 -0.149 0.000 1.026 261 V CA -0.551 61.702 62.300 -0.079 0.000 0.868 261 V CB 1.563 33.360 31.823 -0.043 0.000 0.982 261 V HN 0.625 nan 8.190 nan 0.000 0.443 262 E N 3.934 123.957 120.200 -0.294 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.638 174.691 176.600 -0.452 0.000 0.883 262 E CA -0.492 55.765 56.400 -0.238 0.000 0.761 262 E CB 2.329 31.957 29.700 -0.119 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.024 122.940 119.950 -0.056 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.471 175.361 175.800 0.052 0.000 1.117 263 F CA -0.733 57.214 58.000 -0.088 0.000 1.071 263 F CB 0.539 39.373 39.000 -0.278 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.114 125.465 121.223 0.214 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.272 264 L C -0.968 176.028 176.870 0.211 0.000 1.020 264 L CA -0.886 54.053 54.840 0.166 0.000 0.812 264 L CB 1.639 43.744 42.059 0.077 0.000 1.264 264 L HN 0.430 nan 8.230 nan 0.000 0.439 265 L N 2.810 124.118 121.223 0.141 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 -0.029 54.877 54.840 0.110 0.000 0.836 265 L CB 0.980 43.102 42.059 0.105 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.246 122.973 118.700 0.044 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 -1.249 37.247 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 0.023 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 -0.139 174.769 174.900 0.014 0.000 0.988 267 G CA 0.498 45.605 45.100 0.012 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.188 120.003 119.800 0.026 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.639 176.662 176.000 0.039 0.000 0.917 268 Q CA -0.619 55.199 55.803 0.025 0.000 0.919 268 Q CB 1.541 30.294 28.738 0.025 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.535 124.119 120.570 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 -0.027 61.290 61.300 0.028 0.000 1.402 269 I CB 0.442 38.440 38.000 -0.003 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.953 125.572 120.570 0.083 0.000 2.810 270 I HA 0.108 4.278 4.170 0.000 0.000 0.262 270 I C 0.433 176.581 176.117 0.052 0.000 1.131 270 I CA 0.672 62.022 61.300 0.082 0.000 1.453 270 I CB -0.611 37.472 38.000 0.139 0.000 1.161 270 I HN 0.550 nan 8.210 nan 0.000 0.444 271 N N -0.424 118.328 118.700 0.087 0.000 2.225 271 N HA 0.434 5.174 4.740 0.000 0.000 0.298 271 N C -0.715 174.772 175.510 -0.037 0.000 1.076 271 N CA -0.197 52.847 53.050 -0.011 0.000 0.792 271 N CB 2.642 41.174 38.487 0.075 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.028 115.385 114.554 -0.328 0.000 2.952 272 T HA 0.551 4.901 4.350 0.000 0.000 0.305 272 T C -1.992 172.383 174.700 -0.541 0.000 1.064 272 T CA -0.374 61.569 62.100 -0.261 0.000 1.008 272 T CB 0.368 69.154 68.868 -0.138 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.483 122.805 120.300 0.036 0.000 2.373 273 Y HA 0.541 5.091 4.550 0.000 0.000 0.336 273 Y C -0.053 175.818 175.900 -0.049 0.000 0.979 273 Y CA -1.020 57.079 58.100 -0.001 0.000 1.080 273 Y CB 2.286 40.760 38.460 0.023 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.306 122.143 119.800 0.063 0.000 2.372 274 Q HA 0.613 4.953 4.340 0.000 0.000 0.259 274 Q C 0.124 176.078 176.000 -0.076 0.000 0.993 274 Q CA 0.109 55.910 55.803 -0.004 0.000 0.854 274 Q CB 1.531 30.265 28.738 -0.008 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.151 125.869 122.820 -0.170 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 1.325 53.114 52.037 -0.412 0.000 0.787 275 A CB -1.364 17.548 19.000 -0.146 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.343 119.821 120.500 -0.560 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.683 175.311 176.300 -0.510 0.000 1.010 276 R CA -0.445 55.408 56.100 -0.411 0.000 0.871 276 R CB 0.183 30.407 30.300 -0.127 0.000 1.134 276 R HN 0.319 nan 8.270 nan 0.000 0.477 277 F N 3.108 123.063 119.950 0.007 0.000 2.397 277 F HA 0.662 5.189 4.527 0.000 0.000 0.331 277 F C 1.417 177.206 175.800 -0.018 0.000 1.090 277 F CA 0.495 58.491 58.000 -0.006 0.000 1.065 277 F CB 2.048 41.051 39.000 0.005 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.936 109.835 108.800 0.164 0.000 2.358 278 G HA2 -0.075 3.885 3.960 0.000 0.000 0.198 278 G HA3 -0.075 3.885 3.960 0.000 0.000 0.198 278 G C -1.060 173.851 174.900 0.018 0.000 1.220 278 G CA -0.921 44.224 45.100 0.075 0.000 1.187 278 G HN 0.613 nan 8.290 nan 0.000 0.544 279 T N 1.869 116.414 114.554 -0.015 0.000 2.744 279 T HA 0.615 4.965 4.350 0.000 0.000 0.291 279 T C 0.413 175.036 174.700 -0.128 0.000 0.957 279 T CA 0.477 62.549 62.100 -0.047 0.000 1.002 279 T CB 0.467 69.324 68.868 -0.018 0.000 0.919 279 T HN 1.079 nan 8.240 nan 0.000 0.468 280 I N 0.330 120.775 120.570 -0.208 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.245 174.699 176.117 -0.289 0.000 1.101 280 I CA -1.489 59.564 61.300 -0.411 0.000 1.031 280 I CB 1.886 39.334 38.000 -0.920 0.000 1.231 280 I HN 0.271 nan 8.210 nan 0.000 0.427 281 I N 3.612 124.059 120.570 -0.205 0.000 2.377 281 I HA 0.559 4.729 4.170 0.000 0.000 0.293 281 I C 0.264 176.293 176.117 -0.147 0.000 0.987 281 I CA -0.618 60.615 61.300 -0.111 0.000 1.185 281 I CB 1.465 39.461 38.000 -0.007 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.963 129.592 122.820 -0.318 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.003 178.568 177.584 -0.031 0.000 1.309 282 A CA -0.731 51.004 52.037 -0.503 0.000 0.839 282 A CB 0.473 18.575 19.000 -1.498 0.000 1.155 282 A HN 0.817 nan 8.150 nan 0.000 0.501 283 R N 1.818 122.350 120.500 0.054 0.000 2.240 283 R HA 0.127 4.467 4.340 0.000 0.000 0.203 283 R C 0.139 176.529 176.300 0.149 0.000 1.011 283 R CA 1.180 57.340 56.100 0.099 0.000 1.007 283 R CB 0.142 30.482 30.300 0.067 0.000 0.911 283 R HN 0.635 nan 8.270 nan 0.000 0.468 284 N N -0.071 118.779 118.700 0.250 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 0.307 0.000 1.146 284 N CA -0.763 52.394 53.050 0.178 0.000 0.974 284 N CB 0.957 39.504 38.487 0.099 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.474 121.472 119.950 0.081 0.000 2.678 285 F HA 0.502 5.029 4.527 0.000 0.000 0.308 285 F C -0.876 174.990 175.800 0.111 0.000 1.118 285 F CA -0.827 57.250 58.000 0.129 0.000 0.959 285 F CB 1.051 40.204 39.000 0.255 0.000 1.305 285 F HN 0.145 nan 8.300 nan 0.000 0.443 286 D N -1.102 119.381 120.400 0.139 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.309 176.102 176.300 0.184 0.000 1.159 286 D CA -0.042 53.987 54.000 0.048 0.000 0.828 286 D CB 0.900 41.711 40.800 0.019 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.319 115.080 114.554 0.345 0.000 2.982 287 T HA 0.526 4.876 4.350 0.000 0.000 0.321 287 T C -0.831 174.022 174.700 0.255 0.000 1.229 287 T CA -0.575 61.674 62.100 0.248 0.000 1.044 287 T CB 1.945 70.875 68.868 0.103 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.179 122.809 120.570 0.099 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.066 175.938 176.117 -0.189 0.000 1.014 288 I CA -0.882 60.331 61.300 -0.146 0.000 1.093 288 I CB 2.020 39.955 38.000 -0.107 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.554 126.906 120.500 -0.247 0.000 2.476 289 R HA 0.614 4.954 4.340 0.000 0.000 0.305 289 R C -2.071 174.155 176.300 -0.123 0.000 0.965 289 R CA -0.738 55.265 56.100 -0.161 0.000 0.867 289 R CB 1.355 31.581 30.300 -0.123 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.898 124.116 121.223 -0.009 0.000 2.305 290 L HA 0.440 4.780 4.340 0.000 0.000 0.284 290 L C -0.403 176.627 176.870 0.266 0.000 1.013 290 L CA -0.199 54.716 54.840 0.124 0.000 0.819 290 L CB 1.986 44.155 42.059 0.183 0.000 1.227 290 L HN 0.508 nan 8.230 nan 0.000 0.417 291 S N 3.644 119.488 115.700 0.239 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.763 174.039 174.600 0.337 0.000 1.091 291 S CA -0.555 57.749 58.200 0.174 0.000 1.057 291 S CB 1.145 64.370 63.200 0.041 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.128 119.894 119.950 0.120 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.059 174.866 175.800 0.207 0.000 1.129 292 F CA -1.210 56.881 58.000 0.152 0.000 0.948 292 F CB 1.155 40.255 39.000 0.166 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.463 121.424 119.800 0.268 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.936 174.227 176.000 0.271 0.000 1.099 293 Q CA -1.345 54.548 55.803 0.151 0.000 0.806 293 Q CB 3.351 32.107 28.738 0.031 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.530 122.883 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.346 175.557 176.870 0.056 0.000 1.013 294 L CA -0.144 54.819 54.840 0.206 0.000 0.819 294 L CB 1.345 43.588 42.059 0.307 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.367 124.988 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.410 175.861 176.300 -0.047 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.011 0.000 0.941 295 M CB 1.154 33.758 32.600 0.007 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.827 126.277 120.500 -0.083 0.000 2.502 296 R HA 0.204 4.544 4.340 0.000 0.000 0.292 296 R C -2.395 173.859 176.300 -0.076 0.000 0.998 296 R CA -0.904 55.115 56.100 -0.134 0.000 1.056 296 R CB 0.150 30.373 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.005 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.271 177.300 0.007 0.000 1.199 297 P CA -0.899 62.197 63.100 -0.007 0.000 0.763 297 P CB 0.647 32.364 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.145 177.300 0.026 0.000 1.150 298 P CA 1.380 64.489 63.100 0.015 0.000 0.800 298 P CB 0.508 32.215 31.700 0.012 0.000 0.787 299 N N 0.299 119.017 118.700 0.031 0.000 2.346 299 N HA 0.400 5.140 4.740 0.000 0.000 0.289 299 N C -0.525 175.013 175.510 0.047 0.000 1.027 299 N CA -0.279 52.793 53.050 0.035 0.000 0.864 299 N CB 1.899 40.403 38.487 0.028 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.959 120.590 119.600 0.053 0.000 2.327 300 M HA 0.258 4.738 4.480 0.000 0.000 0.298 300 M C 0.350 176.676 176.300 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 0.100 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.717 113.856 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.111 172.592 174.700 0.006 0.000 1.036 301 T CA -1.193 60.916 62.100 0.014 0.000 1.044 301 T CB 0.282 69.153 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.138 nan 4.420 nan 0.000 0.216 302 P C 1.761 179.039 177.300 -0.037 0.000 1.157 302 P CA 1.816 64.909 63.100 -0.012 0.000 0.880 302 P CB -0.381 31.312 31.700 -0.012 0.000 0.791 303 A N -0.932 121.859 122.820 -0.048 0.000 1.940 303 A HA -0.179 4.141 4.320 0.000 0.000 0.219 303 A C 2.320 179.824 177.584 -0.133 0.000 1.176 303 A CA 2.007 53.992 52.037 -0.086 0.000 0.631 303 A CB -1.660 17.296 19.000 -0.074 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.471 119.392 119.914 -0.086 0.000 2.346 304 V HA -0.141 3.979 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 1.623 63.870 62.300 -0.089 0.000 1.029 304 V CB -1.247 30.603 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.372 123.187 122.820 -0.009 0.000 1.948 305 A HA -0.213 4.107 4.320 0.000 0.000 0.220 305 A C 2.366 179.931 177.584 -0.032 0.000 1.177 305 A CA 2.250 54.308 52.037 0.035 0.000 0.636 305 A CB -0.795 18.228 19.000 0.039 0.000 0.815 305 A HN 0.609 nan 8.150 nan 0.000 0.449 306 A N -0.625 122.135 122.820 -0.100 0.000 2.070 306 A HA 0.056 4.376 4.320 0.000 0.000 0.220 306 A C 2.023 179.483 177.584 -0.206 0.000 1.159 306 A CA 1.374 53.342 52.037 -0.114 0.000 0.656 306 A CB -0.491 18.441 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.401 118.539 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.060 176.556 176.870 -0.623 0.000 1.104 307 L CA 0.361 54.740 54.840 -0.769 0.000 0.804 307 L CB -0.103 41.101 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.484 121.472 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.944 173.927 175.800 0.119 0.000 1.150 308 F CA -2.258 55.792 58.000 0.084 0.000 1.220 308 F CB 0.206 39.224 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.303 177.194 177.300 0.328 0.000 1.256 309 P CA -0.189 63.074 63.100 0.272 0.000 0.795 309 P CB 1.311 33.162 31.700 0.252 0.000 1.038 310 N N -0.817 118.023 118.700 0.233 0.000 2.457 310 N HA 0.122 4.862 4.740 0.000 0.000 0.180 310 N C 0.473 176.137 175.510 0.257 0.000 1.050 310 N CA 0.363 53.545 53.050 0.219 0.000 0.906 310 N CB 0.045 38.613 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.020 122.967 122.820 0.211 0.000 2.454 311 A HA 0.416 4.736 4.320 0.000 0.000 0.302 311 A C -0.701 176.780 177.584 -0.171 0.000 1.079 311 A CA -0.753 51.317 52.037 0.055 0.000 0.731 311 A CB 1.195 20.203 19.000 0.014 0.000 1.299 311 A HN 0.035 nan 8.150 nan 0.000 0.413 312 Q N 1.262 120.721 119.800 -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 -1.142 54.187 55.803 -0.789 0.000 0.945 312 Q CB -0.021 28.312 28.738 -0.675 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.039 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.003 0.000 1.216 313 P CA 0.350 63.379 63.100 -0.120 0.000 0.771 313 P CB 0.324 32.030 31.700 0.011 0.000 0.864 314 F N 1.516 121.589 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.576 177.510 175.800 0.222 0.000 1.122 314 F CA -0.403 57.747 58.000 0.249 0.000 1.139 314 F CB 1.077 40.282 39.000 0.342 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.468 121.795 120.200 0.213 0.000 2.415 315 E HA 0.048 4.398 4.350 0.000 0.000 0.197 315 E C -0.110 176.027 176.600 -0.771 0.000 1.007 315 E CA 0.275 56.573 56.400 -0.170 0.000 0.890 315 E CB 0.477 30.070 29.700 -0.179 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.483 119.382 119.070 -0.285 0.000 2.589 316 H HA 0.280 4.836 4.556 0.000 0.000 0.335 316 H C -0.848 174.356 175.328 -0.207 0.000 1.019 316 H CA -0.436 55.380 56.048 -0.388 0.000 1.213 316 H CB 0.768 30.366 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.228 120.230 119.070 -0.114 0.000 2.690 317 H HA 0.371 4.927 4.556 0.000 0.000 0.289 317 H C 0.253 175.649 175.328 0.113 0.000 1.089 317 H CA -0.830 55.153 56.048 -0.109 0.000 1.299 317 H CB 0.868 30.310 29.762 -0.535 0.000 1.405 317 H HN 0.672 nan 8.280 nan 0.000 0.463 318 A N 3.910 126.928 122.820 0.329 0.000 2.566 318 A HA 0.179 4.499 4.320 0.000 0.000 0.245 318 A C 0.152 177.909 177.584 0.288 0.000 1.056 318 A CA 0.294 52.470 52.037 0.232 0.000 0.757 318 A CB -0.083 18.925 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.012 116.707 114.554 0.235 0.000 2.916 319 T HA 0.570 4.920 4.350 0.000 0.000 0.298 319 T C -0.390 174.413 174.700 0.172 0.000 1.031 319 T CA -0.174 62.081 62.100 0.258 0.000 0.993 319 T CB 1.440 70.488 68.868 0.299 0.000 1.045 319 T HN 1.357 nan 8.240 nan 0.000 0.454 320 V N 0.037 120.045 119.914 0.157 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 0.049 0.000 1.072 320 V CA -0.597 61.788 62.300 0.142 0.000 0.937 320 V CB 1.601 33.591 31.823 0.279 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.943 110.680 108.800 -0.105 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 -1.899 172.769 174.900 -0.387 0.000 1.420 321 G CA -0.920 43.999 45.100 -0.301 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.513 120.478 121.223 -0.386 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.667 176.136 176.870 -0.111 0.000 0.995 322 L CA -0.809 53.885 54.840 -0.245 0.000 0.821 322 L CB 2.932 44.819 42.059 -0.286 0.000 1.383 322 L HN 0.532 nan 8.230 nan 0.000 0.410 323 T N 2.694 117.223 114.554 -0.042 0.000 2.879 323 T HA 0.601 4.951 4.350 0.000 0.000 0.290 323 T C -1.134 173.600 174.700 0.057 0.000 0.993 323 T CA -0.343 61.763 62.100 0.010 0.000 0.975 323 T CB 1.777 70.645 68.868 0.000 0.000 0.981 323 T HN 0.386 nan 8.240 nan 0.000 0.439 324 L N 3.921 125.197 121.223 0.089 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.025 175.947 176.870 0.169 0.000 0.980 324 L CA -0.670 54.250 54.840 0.134 0.000 0.826 324 L CB 1.156 43.303 42.059 0.147 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.952 126.548 120.500 0.160 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.148 175.247 176.300 0.157 0.000 0.968 325 R CA -0.753 55.445 56.100 0.164 0.000 0.872 325 R CB 2.270 32.638 30.300 0.114 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.794 124.470 120.570 0.175 0.000 2.294 326 I HA 0.020 4.190 4.170 0.000 0.000 0.295 326 I C 1.233 177.397 176.117 0.079 0.000 1.098 326 I CA -0.139 61.246 61.300 0.142 0.000 1.277 326 I CB 0.874 38.967 38.000 0.156 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.738 123.988 120.200 0.084 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.601 177.274 176.600 0.121 0.000 0.987 327 E CA 0.856 57.310 56.400 0.090 0.000 0.799 327 E CB 0.078 29.855 29.700 0.129 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.198 114.580 115.700 0.130 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.799 173.880 174.600 0.131 0.000 1.149 328 S CA -0.391 57.905 58.200 0.159 0.000 0.837 328 S CB 2.638 65.945 63.200 0.178 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.504 123.415 122.820 0.152 0.000 2.566 329 A HA 0.746 5.066 4.320 0.000 0.000 0.290 329 A C -1.709 175.979 177.584 0.174 0.000 1.071 329 A CA -0.695 51.411 52.037 0.115 0.000 0.658 329 A CB 0.787 19.812 19.000 0.041 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.267 119.723 119.914 0.126 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.349 175.793 176.094 0.079 0.000 1.045 330 V CA -0.467 61.956 62.300 0.204 0.000 0.905 330 V CB 1.368 33.288 31.823 0.163 0.000 0.997 330 V HN 1.259 nan 8.190 nan 0.000 0.436 331 C N 2.902 122.290 119.300 0.147 0.000 2.626 331 C HA 0.455 4.915 4.460 0.000 0.000 0.310 331 C C 1.365 176.460 174.990 0.175 0.000 1.191 331 C CA -0.355 58.664 59.018 0.001 0.000 1.517 331 C CB 1.724 29.306 27.740 -0.264 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.172 121.426 120.200 0.091 0.000 2.358 332 E HA 0.042 4.392 4.350 0.000 0.000 0.195 332 E C 0.307 176.950 176.600 0.072 0.000 1.010 332 E CA 0.590 57.073 56.400 0.138 0.000 0.856 332 E CB 0.357 30.089 29.700 0.052 0.000 0.795 332 E HN 0.681 nan 8.360 nan 0.000 0.504 333 S N 0.156 115.834 115.700 -0.038 0.000 2.549 333 S HA 0.283 4.753 4.470 0.000 0.000 0.297 333 S C -0.372 174.127 174.600 -0.168 0.000 1.115 333 S CA -0.928 57.208 58.200 -0.106 0.000 1.059 333 S CB 1.939 65.109 63.200 -0.051 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.889 121.676 119.914 -0.212 0.000 2.843 334 V HA 0.547 4.667 4.120 0.000 0.000 0.305 334 V C -0.402 175.826 176.094 0.222 0.000 1.065 334 V CA -0.025 62.233 62.300 -0.070 0.000 1.116 334 V CB -0.431 31.393 31.823 0.001 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.462 123.928 121.223 0.405 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.167 177.188 176.870 0.252 0.000 1.026 335 L CA -0.744 54.271 54.840 0.292 0.000 0.842 335 L CB 2.083 44.119 42.059 -0.038 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.615 123.202 122.820 -0.389 0.000 2.322 336 A HA 0.636 4.956 4.320 0.000 0.000 0.269 336 A C -0.979 176.475 177.584 -0.216 0.000 1.094 336 A CA -0.077 51.652 52.037 -0.514 0.000 0.807 336 A CB 0.472 18.682 19.000 -1.317 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.011 119.335 120.400 -0.089 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.167 176.438 176.300 -0.048 0.000 1.234 337 D CA 0.160 54.165 54.000 0.008 0.000 0.989 337 D CB 0.971 41.925 40.800 0.256 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.679 122.127 122.820 -0.023 0.000 2.251 338 A HA 0.291 4.611 4.320 0.000 0.000 0.209 338 A C 1.259 178.871 177.584 0.048 0.000 1.187 338 A CA 0.718 52.745 52.037 -0.017 0.000 0.823 338 A CB -0.337 18.625 19.000 -0.064 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.839 114.896 115.700 0.058 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.443 175.028 174.600 -0.026 0.000 1.083 339 S CA -0.329 57.900 58.200 0.047 0.000 0.873 339 S CB 0.215 63.472 63.200 0.095 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.961 122.128 120.200 -0.055 0.000 2.354 340 E HA 0.161 4.511 4.350 0.000 0.000 0.269 340 E C 0.442 176.934 176.600 -0.181 0.000 1.036 340 E CA 0.179 56.503 56.400 -0.126 0.000 0.876 340 E CB 0.771 30.385 29.700 -0.144 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.134 114.295 114.554 -0.209 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.398 175.913 174.700 -0.309 0.000 1.074 341 T CA -0.125 61.846 62.100 -0.214 0.000 0.988 341 T CB 0.053 68.827 68.868 -0.157 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.203 120.518 119.600 -0.475 0.000 2.082 342 M HA 0.046 4.526 4.480 0.000 0.000 0.258 342 M C 1.968 177.826 176.300 -0.737 0.000 1.071 342 M CA 1.468 56.325 55.300 -0.739 0.000 1.103 342 M CB -1.017 30.811 32.600 -1.288 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.022 120.786 121.223 -0.764 0.000 2.012 343 L HA -0.150 4.190 4.340 0.000 0.000 0.210 343 L C 2.336 179.117 176.870 -0.149 0.000 1.073 343 L CA 2.325 57.002 54.840 -0.272 0.000 0.748 343 L CB -1.143 40.811 42.059 -0.176 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.584 122.128 122.820 -0.180 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.124 179.653 177.584 -0.091 0.000 1.175 344 A CA 1.833 53.803 52.037 -0.112 0.000 0.628 344 A CB -0.784 18.150 19.000 -0.110 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.170 118.796 118.700 -0.123 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.311 175.510 -0.032 0.000 1.036 345 N CA 1.726 54.727 53.050 -0.082 0.000 0.846 345 N CB -0.517 37.904 38.487 -0.110 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.393 121.294 119.914 -0.023 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.278 178.394 176.094 0.036 0.000 1.049 346 V CA 1.838 64.164 62.300 0.043 0.000 1.024 346 V CB -1.024 30.863 31.823 0.108 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.351 114.211 114.554 0.013 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.839 174.700 0.014 0.000 1.039 347 T CA 1.827 63.935 62.100 0.014 0.000 1.142 347 T CB -0.259 68.613 68.868 0.007 0.000 0.866 347 T HN 0.480 nan 8.240 nan 0.000 0.444 348 S N 0.768 116.466 115.700 -0.002 0.000 2.368 348 S HA -0.053 4.417 4.470 0.000 0.000 0.224 348 S C 2.332 176.933 174.600 0.002 0.000 1.029 348 S CA 0.678 58.871 58.200 -0.013 0.000 0.988 348 S CB -0.430 62.753 63.200 -0.028 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.018 121.959 119.914 0.046 0.000 2.343 349 V HA -0.165 3.955 4.120 0.000 0.000 0.247 349 V C 2.430 178.628 176.094 0.174 0.000 1.051 349 V CA 1.639 64.018 62.300 0.131 0.000 1.036 349 V CB -0.596 31.324 31.823 0.162 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.419 120.156 120.500 0.126 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 0.090 0.000 1.131 350 R CA 1.681 57.858 56.100 0.129 0.000 0.960 350 R CB -0.321 30.043 30.300 0.106 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.179 120.003 119.800 0.039 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.084 178.056 176.000 -0.046 0.000 0.975 351 Q CA 1.372 57.178 55.803 0.005 0.000 0.836 351 Q CB -0.034 28.698 28.738 -0.010 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.147 120.271 120.200 -0.125 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.658 177.013 176.600 -0.409 0.000 0.994 352 E CA 1.013 57.225 56.400 -0.313 0.000 0.801 352 E CB 0.053 29.459 29.700 -0.489 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.533 119.781 120.300 0.023 0.000 2.495 353 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 353 Y C 0.696 176.614 175.900 0.029 0.000 1.186 353 Y CA 0.005 58.121 58.100 0.027 0.000 1.266 353 Y CB 0.474 38.953 38.460 0.030 0.000 1.101 353 Y HN 0.123 nan 8.280 nan 0.000 0.517 354 A N 0.542 123.422 122.820 0.100 0.000 2.640 354 A HA -0.230 4.090 4.320 0.000 0.000 0.300 354 A C 0.115 177.759 177.584 0.100 0.000 1.499 354 A CA 0.208 52.294 52.037 0.081 0.000 0.759 354 A CB -2.321 16.719 19.000 0.066 0.000 1.048 354 A HN 0.321 nan 8.150 nan 0.000 0.450 355 I N 0.545 121.186 120.570 0.118 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.333 174.837 176.117 0.089 0.000 1.140 355 I CA -1.570 59.796 61.300 0.110 0.000 1.420 355 I CB -0.320 37.756 38.000 0.126 0.000 1.387 355 I HN 0.191 nan 8.210 nan 0.000 0.553 356 P HA 0.096 nan 4.420 nan 0.000 0.269 356 P C -0.344 177.001 177.300 0.075 0.000 1.215 356 P CA -0.418 62.721 63.100 0.066 0.000 0.780 356 P CB 0.468 32.200 31.700 0.055 0.000 0.898 357 V N 1.889 121.845 119.914 0.070 0.000 2.673 357 V HA 0.283 4.403 4.120 0.000 0.000 0.303 357 V C 1.259 177.395 176.094 0.071 0.000 1.046 357 V CA 0.907 63.255 62.300 0.080 0.000 1.126 357 V CB 0.110 31.973 31.823 0.067 0.000 0.934 357 V HN 0.836 nan 8.190 nan 0.000 0.487 358 G N 4.532 113.382 108.800 0.082 0.000 2.795 358 G HA2 0.557 4.517 3.960 0.000 0.000 0.267 358 G HA3 0.557 4.517 3.960 0.000 0.000 0.267 358 G C -1.553 173.361 174.900 0.024 0.000 1.362 358 G CA -0.555 44.576 45.100 0.051 0.000 1.048 358 G HN 0.570 nan 8.290 nan 0.000 0.547 359 P HA 0.078 nan 4.420 nan 0.000 0.240 359 P C 1.233 178.494 177.300 -0.065 0.000 1.190 359 P CA 0.345 63.429 63.100 -0.027 0.000 0.781 359 P CB 0.577 32.258 31.700 -0.032 0.000 0.931 360 V N -0.961 118.873 119.914 -0.134 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.290 177.270 176.094 -0.190 0.000 1.081 360 V CA 0.628 62.771 62.300 -0.261 0.000 1.107 360 V CB -0.794 30.702 31.823 -0.546 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.386 122.359 119.950 0.039 0.000 2.389 361 F HA 0.380 4.907 4.527 0.000 0.000 0.337 361 F C -1.678 174.143 175.800 0.035 0.000 1.112 361 F CA -2.346 55.679 58.000 0.042 0.000 1.192 361 F CB 0.299 39.336 39.000 0.062 0.000 1.185 361 F HN 0.077 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.681 177.300 0.127 0.000 1.230 362 P CA -1.402 61.779 63.100 0.134 0.000 0.788 362 P CB -0.081 31.672 31.700 0.088 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 0.074 0.000 1.182 363 P CA 1.490 64.638 63.100 0.080 0.000 0.761 363 P CB -0.303 31.432 31.700 0.059 0.000 0.795 364 G N 3.825 112.669 108.800 0.073 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 0.617 175.553 174.900 0.060 0.000 0.986 364 G CA 0.131 45.267 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.789 118.849 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.514 176.864 176.300 0.084 0.000 0.487 365 M CA 0.886 56.202 55.300 0.026 0.000 0.553 365 M CB -2.556 30.032 32.600 -0.021 0.000 2.042 365 M HN 0.773 nan 8.290 nan 0.000 0.758 366 N N 1.062 119.813 118.700 0.085 0.000 2.374 366 N HA -0.121 4.619 4.740 0.000 0.000 0.269 366 N C 1.102 176.683 175.510 0.119 0.000 1.310 366 N CA 0.496 53.606 53.050 0.099 0.000 0.877 366 N CB 0.225 38.750 38.487 0.064 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.213 125.509 121.300 -0.007 0.000 2.355 367 W HA -0.202 4.458 4.660 0.000 0.000 0.309 367 W C 1.400 177.916 176.519 -0.004 0.000 1.206 367 W CA 1.274 58.608 57.345 -0.019 0.000 1.284 367 W CB -0.278 29.179 29.460 -0.005 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.209 115.760 114.554 -0.005 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.078 175.684 174.700 -0.156 0.000 1.035 368 T CA 2.176 64.233 62.100 -0.072 0.000 1.151 368 T CB -0.593 68.334 68.868 0.099 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.737 121.083 120.400 -0.089 0.000 2.117 369 D HA -0.018 4.622 4.640 0.000 0.000 0.197 369 D C 2.099 178.308 176.300 -0.152 0.000 0.987 369 D CA 0.554 54.509 54.000 -0.074 0.000 0.829 369 D CB -0.504 40.289 40.800 -0.012 0.000 0.961 369 D HN 0.269 nan 8.370 nan 0.000 0.460 370 L N 0.096 121.164 121.223 -0.259 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.268 178.794 176.870 -0.573 0.000 1.071 370 L CA 0.873 55.499 54.840 -0.356 0.000 0.745 370 L CB -0.110 41.693 42.059 -0.426 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.835 119.164 120.570 -0.952 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.205 178.135 176.117 -0.311 0.000 1.160 371 I CA 1.530 62.335 61.300 -0.825 0.000 1.445 371 I CB -0.233 37.167 38.000 -0.998 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.261 115.681 114.554 -0.223 0.000 2.777 372 T HA -0.037 4.313 4.350 0.000 0.000 0.266 372 T C 0.907 175.587 174.700 -0.033 0.000 1.040 372 T CA 1.189 63.241 62.100 -0.079 0.000 1.141 372 T CB -0.190 68.652 68.868 -0.044 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.843 119.523 118.700 -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 0.074 0.000 1.706 373 N CA -0.153 52.907 53.050 0.015 0.000 0.904 373 N CB 0.318 38.810 38.487 0.008 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.221 122.462 120.300 -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 -0.067 0.000 1.292 374 Y CA -0.643 57.398 58.100 -0.100 0.000 1.840 374 Y CB -0.011 38.373 38.460 -0.128 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.692 118.422 115.700 0.050 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.827 172.685 174.600 -0.146 0.000 1.342 375 S CA -1.198 56.969 58.200 -0.054 0.000 1.005 375 S CB 1.242 64.425 63.200 -0.028 0.000 0.909 375 S HN 0.392 nan 8.310 nan 0.000 0.555 376 P HA -0.078 nan 4.420 nan 0.000 0.215 376 P C 1.846 179.068 177.300 -0.129 0.000 1.153 376 P CA 1.385 64.387 63.100 -0.163 0.000 0.853 376 P CB -0.120 31.509 31.700 -0.119 0.000 0.788 377 S N -0.796 114.846 115.700 -0.095 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.538 174.600 -0.094 0.000 1.032 377 S CA 1.113 59.258 58.200 -0.092 0.000 1.005 377 S CB -0.542 62.601 63.200 -0.095 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.758 121.230 120.500 -0.047 0.000 2.096 378 R HA -0.086 4.254 4.340 0.000 0.000 0.235 378 R C 2.450 178.883 176.300 0.221 0.000 1.127 378 R CA 1.537 57.685 56.100 0.079 0.000 0.968 378 R CB -0.653 29.796 30.300 0.248 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.013 121.231 120.200 0.030 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.124 177.720 176.600 -0.006 0.000 0.985 379 E CA 1.339 57.704 56.400 -0.058 0.000 0.801 379 E CB 0.118 29.514 29.700 -0.506 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.451 120.829 120.400 -0.037 0.000 2.117 380 D HA -0.138 4.502 4.640 0.000 0.000 0.197 380 D C 1.708 178.053 176.300 0.076 0.000 0.987 380 D CA 0.727 54.723 54.000 -0.007 0.000 0.829 380 D CB -0.401 40.378 40.800 -0.035 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.610 119.351 118.700 0.069 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.028 177.754 175.510 0.360 0.000 1.024 381 N CA 0.299 53.432 53.050 0.139 0.000 0.852 381 N CB -0.181 38.216 38.487 -0.150 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.491 122.946 121.223 0.385 0.000 2.046 382 L HA -0.209 4.131 4.340 0.000 0.000 0.208 382 L C 2.595 179.417 176.870 -0.079 0.000 1.077 382 L CA 1.440 56.335 54.840 0.091 0.000 0.747 382 L CB -0.382 41.642 42.059 -0.059 0.000 0.896 382 L HN 0.295 nan 8.230 nan 0.000 0.432 383 Q N -0.185 119.647 119.800 0.055 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.313 178.523 176.000 0.351 0.000 0.974 383 Q CA 1.551 57.456 55.803 0.171 0.000 0.840 383 Q CB -0.024 28.795 28.738 0.134 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.410 120.297 120.500 0.345 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.139 178.629 176.300 0.317 0.000 1.134 384 R CA 1.503 57.843 56.100 0.400 0.000 0.952 384 R CB -0.304 30.193 30.300 0.328 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.418 120.519 119.914 0.311 0.000 2.427 385 V HA -0.184 3.937 4.120 0.000 0.000 0.248 385 V C 1.958 178.296 176.094 0.405 0.000 1.051 385 V CA 1.673 64.160 62.300 0.312 0.000 1.048 385 V CB -0.365 31.658 31.823 0.333 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.177 119.880 119.950 0.178 0.000 2.163 386 F HA -0.172 4.355 4.527 0.000 0.000 0.297 386 F C 2.536 178.415 175.800 0.131 0.000 1.094 386 F CA 1.380 59.464 58.000 0.140 0.000 1.290 386 F CB -0.304 38.833 39.000 0.228 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.201 114.633 114.554 0.466 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.026 176.827 174.700 0.170 0.000 1.039 387 T CA 1.148 63.474 62.100 0.376 0.000 1.142 387 T CB -0.507 68.631 68.868 0.449 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.644 121.646 119.914 0.146 0.000 2.358 388 V HA -0.137 3.983 4.120 0.000 0.000 0.246 388 V C 2.887 178.999 176.094 0.030 0.000 1.047 388 V CA 1.572 63.913 62.300 0.067 0.000 1.035 388 V CB -1.179 30.682 31.823 0.063 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.319 122.520 122.820 0.032 0.000 1.933 389 A HA -0.206 4.114 4.320 0.000 0.000 0.218 389 A C 2.462 179.984 177.584 -0.103 0.000 1.175 389 A CA 2.273 54.285 52.037 -0.042 0.000 0.628 389 A CB -0.627 18.324 19.000 -0.082 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 S N -0.389 115.225 115.700 -0.144 0.000 2.402 390 S HA -0.020 4.450 4.470 0.000 0.000 0.229 390 S C 1.731 176.291 174.600 -0.066 0.000 1.021 390 S CA 1.187 59.264 58.200 -0.205 0.000 0.974 390 S CB -0.393 62.558 63.200 -0.415 0.000 0.800 390 S HN 0.552 nan 8.310 nan 0.000 0.484 391 I N 1.162 121.732 120.570 0.001 0.000 2.286 391 I HA -0.131 4.039 4.170 0.000 0.000 0.245 391 I C 2.690 178.802 176.117 -0.009 0.000 1.104 391 I CA 0.988 62.316 61.300 0.046 0.000 1.397 391 I CB -0.233 37.808 38.000 0.069 0.000 1.072 391 I HN 0.196 nan 8.210 nan 0.000 0.417 392 R N 0.878 121.360 120.500 -0.029 0.000 2.081 392 R HA -0.140 4.200 4.340 0.000 0.000 0.235 392 R C 2.153 178.425 176.300 -0.047 0.000 1.131 392 R CA 1.782 57.856 56.100 -0.043 0.000 0.960 392 R CB -0.123 30.151 30.300 -0.044 0.000 0.856 392 R HN 0.172 nan 8.270 nan 0.000 0.436 393 S N 0.473 116.137 115.700 -0.060 0.000 2.595 393 S HA -0.060 4.410 4.470 0.000 0.000 0.235 393 S C 1.506 176.076 174.600 -0.050 0.000 0.974 393 S CA 0.850 59.011 58.200 -0.064 0.000 0.942 393 S CB -0.037 63.106 63.200 -0.095 0.000 0.766 393 S HN 0.364 nan 8.310 nan 0.000 0.536 394 M N -0.067 119.509 119.600 -0.040 0.000 2.447 394 M HA 0.151 4.631 4.480 0.000 0.000 0.264 394 M C 1.348 177.628 176.300 -0.033 0.000 1.095 394 M CA 1.093 56.374 55.300 -0.032 0.000 1.125 394 M CB 0.019 32.602 32.600 -0.028 0.000 1.389 394 M HN 0.288 nan 8.290 nan 0.000 0.459 395 L N -2.110 119.094 121.223 -0.033 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.024 176.880 176.870 -0.025 0.000 1.048 395 L CA -0.148 54.676 54.840 -0.027 0.000 0.887 395 L CB 0.973 43.017 42.059 -0.025 0.000 1.265 395 L HN -0.180 nan 8.230 nan 0.000 0.492 396 V N 1.362 121.259 119.914 -0.029 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.360 175.716 176.094 -0.030 0.000 1.018 396 V CA -0.654 61.631 62.300 -0.025 0.000 0.842 396 V CB 1.749 33.558 31.823 -0.024 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.384 120.400 -0.027 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 397 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543