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_M DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GLKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.177 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.161 55.300 -0.231 0.000 0.988 1 M CB 0.000 32.324 32.600 -0.460 0.000 1.302 2 D N 1.569 121.853 120.400 -0.193 0.000 2.203 2 D HA -0.141 4.499 4.640 0.000 0.000 0.199 2 D C 1.657 177.992 176.300 0.058 0.000 0.997 2 D CA 2.122 56.080 54.000 -0.070 0.000 0.863 2 D CB -1.181 39.627 40.800 0.014 0.000 0.928 2 D HN 0.341 nan 8.370 nan 0.000 0.458 3 V N 0.662 120.601 119.914 0.041 0.000 2.217 3 V HA -0.329 3.791 4.120 0.000 0.000 0.248 3 V C 2.505 178.648 176.094 0.082 0.000 1.050 3 V CA 1.912 64.261 62.300 0.081 0.000 1.007 3 V CB -1.068 30.794 31.823 0.065 0.000 0.639 3 V HN 0.238 nan 8.190 nan 0.000 0.452 4 L N -0.520 120.723 121.223 0.034 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.240 179.152 176.870 0.071 0.000 1.100 4 L CA 2.839 57.694 54.840 0.026 0.000 0.819 4 L CB -1.248 40.796 42.059 -0.025 0.000 0.913 4 L HN 0.529 nan 8.230 nan 0.000 0.446 5 Y N 0.416 120.698 120.300 -0.031 0.000 1.956 5 Y HA -0.400 4.150 4.550 0.000 0.000 0.258 5 Y C 2.773 178.707 175.900 0.058 0.000 1.152 5 Y CA 2.324 60.424 58.100 0.000 0.000 1.093 5 Y CB -1.166 37.288 38.460 -0.010 0.000 0.945 5 Y HN 0.376 nan 8.280 nan 0.000 0.488 6 S N 0.818 116.510 115.700 -0.013 0.000 2.393 6 S HA -0.328 4.142 4.470 0.000 0.000 0.235 6 S C 2.046 176.640 174.600 -0.009 0.000 1.061 6 S CA 2.233 60.435 58.200 0.004 0.000 1.129 6 S CB -1.132 62.180 63.200 0.187 0.000 1.011 6 S HN 0.567 nan 8.310 nan 0.000 0.436 7 L N 0.883 122.125 121.223 0.030 0.000 2.230 7 L HA -0.243 4.097 4.340 0.000 0.000 0.217 7 L C 2.273 179.163 176.870 0.033 0.000 1.090 7 L CA 1.194 56.071 54.840 0.061 0.000 0.771 7 L CB -0.883 41.223 42.059 0.079 0.000 0.892 7 L HN 0.271 nan 8.230 nan 0.000 0.438 8 S N -0.497 115.167 115.700 -0.060 0.000 2.357 8 S HA -0.058 4.412 4.470 0.000 0.000 0.209 8 S C 1.795 176.339 174.600 -0.094 0.000 1.023 8 S CA 0.367 58.519 58.200 -0.079 0.000 0.933 8 S CB -0.097 63.035 63.200 -0.112 0.000 0.897 8 S HN 0.163 nan 8.310 nan 0.000 0.529 9 K N 1.697 121.955 120.400 -0.236 0.000 2.366 9 K HA -0.089 4.231 4.320 0.000 0.000 0.202 9 K C 1.777 178.434 176.600 0.095 0.000 1.045 9 K CA 1.475 57.675 56.287 -0.145 0.000 0.934 9 K CB -0.779 31.515 32.500 -0.343 0.000 0.746 9 K HN 0.269 nan 8.250 nan 0.000 0.470 10 T N 0.642 115.276 114.554 0.135 0.000 2.639 10 T HA -0.072 4.278 4.350 0.000 0.000 0.261 10 T C 1.592 176.326 174.700 0.056 0.000 1.053 10 T CA 1.649 63.840 62.100 0.152 0.000 1.158 10 T CB -0.176 68.754 68.868 0.104 0.000 0.863 10 T HN 0.150 nan 8.240 nan 0.000 0.413 11 L N 0.800 122.040 121.223 0.027 0.000 2.017 11 L HA -0.089 4.251 4.340 0.000 0.000 0.208 11 L C 2.718 179.567 176.870 -0.035 0.000 1.073 11 L CA 1.467 56.296 54.840 -0.019 0.000 0.745 11 L CB -0.637 41.428 42.059 0.010 0.000 0.894 11 L HN 0.227 nan 8.230 nan 0.000 0.432 12 K N 0.804 121.191 120.400 -0.021 0.000 1.978 12 K HA -0.238 4.082 4.320 0.000 0.000 0.214 12 K C 1.453 178.042 176.600 -0.020 0.000 1.049 12 K CA 2.216 58.489 56.287 -0.024 0.000 0.939 12 K CB -0.205 32.280 32.500 -0.025 0.000 0.721 12 K HN 0.112 nan 8.250 nan 0.000 0.441 13 D N -0.218 120.184 120.400 0.004 0.000 2.411 13 D HA -0.073 4.567 4.640 0.000 0.000 0.226 13 D C 0.822 177.117 176.300 -0.009 0.000 0.988 13 D CA 0.738 54.750 54.000 0.021 0.000 0.938 13 D CB 0.251 41.106 40.800 0.092 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.270 122.520 122.820 -0.050 0.000 2.106 14 A HA 0.133 4.453 4.320 0.000 0.000 0.218 14 A C 1.919 179.431 177.584 -0.119 0.000 1.718 14 A CA 0.086 52.047 52.037 -0.127 0.000 0.768 14 A CB -0.257 18.617 19.000 -0.211 0.000 1.321 14 A HN 0.073 nan 8.150 nan 0.000 0.567 15 R N -0.052 120.386 120.500 -0.104 0.000 2.371 15 R HA -0.153 4.187 4.340 0.000 0.000 0.226 15 R C 0.418 176.685 176.300 -0.055 0.000 1.132 15 R CA 1.685 57.736 56.100 -0.081 0.000 1.027 15 R CB -0.152 30.114 30.300 -0.057 0.000 0.848 15 R HN 0.532 nan 8.270 nan 0.000 0.479 16 D N -0.595 119.776 120.400 -0.049 0.000 2.490 16 D HA -0.010 4.630 4.640 0.000 0.000 0.244 16 D C 0.984 177.266 176.300 -0.030 0.000 0.979 16 D CA 0.716 54.696 54.000 -0.032 0.000 0.924 16 D CB 0.122 40.908 40.800 -0.024 0.000 1.075 16 D HN 0.137 nan 8.370 nan 0.000 0.488 17 K N 0.377 120.756 120.400 -0.035 0.000 2.444 17 K HA 0.217 4.537 4.320 0.000 0.000 0.193 17 K C 0.164 176.745 176.600 -0.030 0.000 1.024 17 K CA 0.142 56.411 56.287 -0.030 0.000 1.077 17 K CB 0.704 33.188 32.500 -0.028 0.000 0.833 17 K HN 0.112 nan 8.250 nan 0.000 0.517 18 I N 2.023 122.568 120.570 -0.042 0.000 2.388 18 I HA 0.131 4.301 4.170 0.000 0.000 0.281 18 I C -0.599 175.510 176.117 -0.013 0.000 1.046 18 I CA -0.865 60.418 61.300 -0.029 0.000 1.187 18 I CB 1.115 39.064 38.000 -0.084 0.000 1.351 18 I HN -0.261 nan 8.210 nan 0.000 0.472 19 V N 0.872 120.795 119.914 0.015 0.000 3.147 19 V HA 0.440 4.560 4.120 0.000 0.000 0.306 19 V C -0.133 175.983 176.094 0.037 0.000 1.209 19 V CA -1.133 61.177 62.300 0.017 0.000 1.023 19 V CB 1.824 33.649 31.823 0.004 0.000 1.059 19 V HN 0.661 nan 8.190 nan 0.000 0.435 20 E N 0.985 121.205 120.200 0.033 0.000 2.734 20 E HA 0.334 4.684 4.350 0.000 0.000 0.235 20 E C 0.873 177.491 176.600 0.029 0.000 1.107 20 E CA 1.493 57.915 56.400 0.037 0.000 0.951 20 E CB -0.582 29.133 29.700 0.026 0.000 0.955 20 E HN 1.394 nan 8.360 nan 0.000 0.515 21 G N 3.016 111.837 108.800 0.034 0.000 1.745 21 G HA2 -0.243 3.717 3.960 0.000 0.000 0.063 21 G HA3 -0.243 3.717 3.960 0.000 0.000 0.063 21 G C 0.345 175.260 174.900 0.024 0.000 1.838 21 G CA -0.235 44.879 45.100 0.023 0.000 1.210 21 G HN 0.731 nan 8.290 nan 0.000 0.375 22 T N 1.389 115.957 114.554 0.023 0.000 2.708 22 T HA -0.015 4.335 4.350 0.000 0.000 0.293 22 T C 0.642 175.361 174.700 0.032 0.000 1.009 22 T CA 0.988 63.101 62.100 0.022 0.000 1.158 22 T CB -0.224 68.654 68.868 0.018 0.000 1.078 22 T HN 0.824 nan 8.240 nan 0.000 0.465 23 L N 4.860 126.101 121.223 0.029 0.000 2.371 23 L HA 0.255 4.595 4.340 0.000 0.000 0.272 23 L C 1.258 178.173 176.870 0.077 0.000 1.124 23 L CA -0.761 54.108 54.840 0.049 0.000 0.816 23 L CB 0.682 42.762 42.059 0.035 0.000 1.129 23 L HN 0.927 nan 8.230 nan 0.000 0.448 24 Y N 2.547 122.826 120.300 -0.036 0.000 1.977 24 Y HA -0.438 4.112 4.550 0.000 0.000 0.264 24 Y C 2.587 178.477 175.900 -0.016 0.000 1.167 24 Y CA 2.170 60.248 58.100 -0.037 0.000 1.102 24 Y CB -0.541 37.886 38.460 -0.054 0.000 0.948 24 Y HN 0.859 nan 8.280 nan 0.000 0.489 25 S N 0.371 116.072 115.700 0.003 0.000 2.511 25 S HA -0.430 4.040 4.470 0.000 0.000 0.282 25 S C 1.706 176.222 174.600 -0.141 0.000 1.179 25 S CA 1.917 60.069 58.200 -0.079 0.000 1.125 25 S CB -1.251 61.952 63.200 0.005 0.000 1.035 25 S HN 0.699 nan 8.310 nan 0.000 0.452 26 N N 1.582 120.216 118.700 -0.109 0.000 2.289 26 N HA -0.045 4.695 4.740 0.000 0.000 0.184 26 N C 1.700 177.134 175.510 -0.127 0.000 1.016 26 N CA 1.732 54.730 53.050 -0.088 0.000 0.872 26 N CB -0.331 38.125 38.487 -0.051 0.000 0.973 26 N HN 0.784 nan 8.380 nan 0.000 0.433 27 V N -2.074 117.699 119.914 -0.235 0.000 3.477 27 V HA 0.183 4.303 4.120 0.000 0.000 0.297 27 V C 2.155 178.020 176.094 -0.382 0.000 1.433 27 V CA 0.505 62.653 62.300 -0.254 0.000 1.052 27 V CB 0.078 31.777 31.823 -0.207 0.000 0.895 27 V HN 0.122 nan 8.190 nan 0.000 0.438 28 S N 1.570 116.949 115.700 -0.535 0.000 2.359 28 S HA -0.326 4.144 4.470 0.000 0.000 0.223 28 S C 1.549 176.042 174.600 -0.179 0.000 1.039 28 S CA 2.139 60.061 58.200 -0.464 0.000 1.042 28 S CB -0.979 62.055 63.200 -0.277 0.000 0.915 28 S HN 0.638 nan 8.310 nan 0.000 0.439 29 D N 1.014 121.346 120.400 -0.114 0.000 2.309 29 D HA 0.012 4.652 4.640 0.000 0.000 0.212 29 D C 1.746 178.020 176.300 -0.043 0.000 0.968 29 D CA 0.759 54.734 54.000 -0.043 0.000 0.882 29 D CB -0.196 40.601 40.800 -0.005 0.000 0.918 29 D HN 0.393 nan 8.370 nan 0.000 0.503 30 L N 0.569 121.747 121.223 -0.073 0.000 2.185 30 L HA -0.030 4.310 4.340 0.000 0.000 0.198 30 L C 1.999 178.833 176.870 -0.059 0.000 1.079 30 L CA 0.770 55.570 54.840 -0.067 0.000 0.780 30 L CB -0.495 41.529 42.059 -0.058 0.000 0.955 30 L HN -0.208 nan 8.230 nan 0.000 0.462 31 I N 0.229 120.767 120.570 -0.054 0.000 2.093 31 I HA -0.382 3.788 4.170 0.000 0.000 0.239 31 I C 2.546 178.719 176.117 0.093 0.000 1.026 31 I CA 1.470 62.800 61.300 0.050 0.000 1.295 31 I CB -1.834 36.226 38.000 0.100 0.000 1.007 31 I HN 0.436 nan 8.210 nan 0.000 0.401 32 Q N 0.328 120.152 119.800 0.039 0.000 1.914 32 Q HA -0.349 3.991 4.340 0.000 0.000 0.222 32 Q C 2.159 178.144 176.000 -0.025 0.000 1.031 32 Q CA 2.747 58.561 55.803 0.018 0.000 0.886 32 Q CB -0.971 27.766 28.738 -0.002 0.000 0.982 32 Q HN 0.644 nan 8.270 nan 0.000 0.417 33 Q N 0.140 119.883 119.800 -0.095 0.000 2.124 33 Q HA -0.247 4.093 4.340 0.000 0.000 0.215 33 Q C 1.794 177.699 176.000 -0.158 0.000 1.015 33 Q CA 2.389 58.067 55.803 -0.208 0.000 0.890 33 Q CB -0.894 27.558 28.738 -0.478 0.000 0.966 33 Q HN 0.350 nan 8.270 nan 0.000 0.412 34 F N 1.127 120.938 119.950 -0.233 0.000 2.008 34 F HA -0.314 4.213 4.527 0.000 0.000 0.297 34 F C 1.912 177.627 175.800 -0.142 0.000 1.156 34 F CA 2.433 60.316 58.000 -0.194 0.000 1.191 34 F CB -1.038 37.865 39.000 -0.162 0.000 0.955 34 F HN 0.253 nan 8.300 nan 0.000 0.497 35 N N 0.406 118.989 118.700 -0.195 0.000 2.058 35 N HA -0.374 4.366 4.740 0.000 0.000 0.200 35 N C 1.856 177.207 175.510 -0.265 0.000 1.033 35 N CA 2.084 54.983 53.050 -0.250 0.000 0.880 35 N CB -1.074 37.392 38.487 -0.035 0.000 1.069 35 N HN 0.456 nan 8.380 nan 0.000 0.461 36 Q N 1.131 120.829 119.800 -0.170 0.000 2.188 36 Q HA -0.250 4.090 4.340 0.000 0.000 0.217 36 Q C 2.019 177.909 176.000 -0.183 0.000 1.018 36 Q CA 2.246 57.963 55.803 -0.144 0.000 0.910 36 Q CB -0.552 28.115 28.738 -0.119 0.000 0.979 36 Q HN 0.541 nan 8.270 nan 0.000 0.413 37 M N -0.536 118.910 119.600 -0.258 0.000 2.200 37 M HA -0.194 4.286 4.480 0.000 0.000 0.261 37 M C 1.979 178.144 176.300 -0.225 0.000 1.074 37 M CA 2.404 57.557 55.300 -0.246 0.000 1.098 37 M CB -0.369 32.039 32.600 -0.320 0.000 1.268 37 M HN 0.427 nan 8.290 nan 0.000 0.432 38 I N 0.730 121.103 120.570 -0.329 0.000 2.178 38 I HA -0.451 3.719 4.170 0.000 0.000 0.243 38 I C 2.349 178.423 176.117 -0.070 0.000 1.019 38 I CA 2.184 63.381 61.300 -0.172 0.000 1.294 38 I CB -1.123 36.739 38.000 -0.230 0.000 0.996 38 I HN 0.487 nan 8.210 nan 0.000 0.415 39 I N 0.476 120.983 120.570 -0.105 0.000 2.052 39 I HA -0.337 3.833 4.170 0.000 0.000 0.235 39 I C 2.668 178.720 176.117 -0.108 0.000 1.046 39 I CA 2.336 63.590 61.300 -0.077 0.000 1.308 39 I CB -1.030 36.920 38.000 -0.083 0.000 1.031 39 I HN 0.290 nan 8.210 nan 0.000 0.395 40 T N 1.146 115.601 114.554 -0.165 0.000 2.714 40 T HA -0.238 4.112 4.350 0.000 0.000 0.268 40 T C 1.719 176.222 174.700 -0.328 0.000 1.036 40 T CA 1.514 63.451 62.100 -0.272 0.000 1.148 40 T CB -0.168 68.509 68.868 -0.317 0.000 0.856 40 T HN 0.171 nan 8.240 nan 0.000 0.462 41 M N 1.091 120.555 119.600 -0.228 0.000 2.153 41 M HA 0.098 4.578 4.480 0.000 0.000 0.257 41 M C 0.898 177.117 176.300 -0.134 0.000 1.107 41 M CA 0.619 55.767 55.300 -0.253 0.000 1.109 41 M CB -1.569 30.922 32.600 -0.182 0.000 1.240 41 M HN 0.120 nan 8.290 nan 0.000 0.436 42 N N 1.418 120.166 118.700 0.080 0.000 1.576 42 N HA -0.122 4.618 4.740 0.000 0.000 0.365 42 N C 1.057 176.639 175.510 0.120 0.000 1.235 42 N CA 1.496 54.672 53.050 0.210 0.000 0.770 42 N CB -0.131 38.467 38.487 0.186 0.000 0.985 42 N HN 0.757 nan 8.380 nan 0.000 0.528 43 G N 1.809 110.717 108.800 0.180 0.000 2.218 43 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 43 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 43 G C -0.059 174.921 174.900 0.134 0.000 0.994 43 G CA -0.335 44.844 45.100 0.132 0.000 0.637 43 G HN 0.623 nan 8.290 nan 0.000 0.505 44 N N 1.639 120.413 118.700 0.124 0.000 2.425 44 N HA 0.354 5.094 4.740 0.000 0.000 0.268 44 N C -0.519 175.195 175.510 0.341 0.000 0.991 44 N CA -0.189 52.991 53.050 0.217 0.000 0.931 44 N CB 1.197 39.888 38.487 0.339 0.000 1.130 44 N HN 0.484 nan 8.380 nan 0.000 0.493 45 E N 1.603 121.976 120.200 0.289 0.000 2.289 45 E HA 0.265 4.615 4.350 0.000 0.000 0.278 45 E C -0.823 175.974 176.600 0.328 0.000 1.032 45 E CA 0.019 56.618 56.400 0.331 0.000 0.854 45 E CB 0.845 30.654 29.700 0.181 0.000 1.046 45 E HN 0.309 nan 8.360 nan 0.000 0.409 46 F N 1.498 121.598 119.950 0.249 0.000 2.532 46 F HA 0.256 4.783 4.527 0.000 0.000 0.321 46 F C 0.151 176.180 175.800 0.381 0.000 1.089 46 F CA -0.713 57.475 58.000 0.314 0.000 0.926 46 F CB 1.990 41.234 39.000 0.407 0.000 1.168 46 F HN 0.301 nan 8.300 nan 0.000 0.459 47 Q N 1.899 121.896 119.800 0.328 0.000 2.340 47 Q HA 0.658 4.997 4.340 0.000 0.000 0.268 47 Q C -1.331 174.812 176.000 0.239 0.000 1.031 47 Q CA -0.642 55.297 55.803 0.228 0.000 0.804 47 Q CB 2.030 30.814 28.738 0.077 0.000 1.286 47 Q HN 0.801 nan 8.270 nan 0.000 0.448 48 T N 0.430 115.128 114.554 0.240 0.000 2.916 48 T HA 0.868 5.218 4.350 0.000 0.000 0.298 48 T C 0.156 174.904 174.700 0.079 0.000 1.031 48 T CA 0.129 62.336 62.100 0.178 0.000 0.993 48 T CB 1.599 70.635 68.868 0.279 0.000 1.045 48 T HN 1.109 nan 8.240 nan 0.000 0.454 49 G N 0.735 109.550 108.800 0.025 0.000 2.396 49 G HA2 0.423 4.383 3.960 0.000 0.000 0.254 49 G HA3 0.423 4.383 3.960 0.000 0.000 0.254 49 G C 0.323 175.220 174.900 -0.005 0.000 1.248 49 G CA 0.371 45.464 45.100 -0.011 0.000 1.033 49 G HN 2.530 nan 8.290 nan 0.000 0.502 50 G N -1.232 107.563 108.800 -0.007 0.000 2.145 50 G HA2 0.271 4.231 3.960 0.000 0.000 0.176 50 G HA3 0.271 4.231 3.960 0.000 0.000 0.176 50 G C 0.048 174.951 174.900 0.005 0.000 1.013 50 G CA 0.757 45.857 45.100 0.000 0.000 0.689 50 G HN 2.214 nan 8.290 nan 0.000 0.506 51 I N -0.628 119.946 120.570 0.006 0.000 2.743 51 I HA 0.547 4.717 4.170 0.000 0.000 0.292 51 I C 0.966 177.103 176.117 0.032 0.000 1.343 51 I CA 0.495 61.806 61.300 0.018 0.000 1.038 51 I CB 1.431 39.442 38.000 0.019 0.000 1.311 51 I HN 1.587 nan 8.210 nan 0.000 0.426 52 G N 6.386 115.213 108.800 0.045 0.000 2.602 52 G HA2 -0.335 3.625 3.960 0.000 0.000 0.317 52 G HA3 -0.335 3.625 3.960 0.000 0.000 0.317 52 G C -0.021 174.924 174.900 0.074 0.000 1.327 52 G CA 0.443 45.582 45.100 0.065 0.000 0.971 52 G HN 0.781 nan 8.290 nan 0.000 0.540 53 N N 0.825 119.597 118.700 0.120 0.000 3.298 53 N HA 0.332 5.072 4.740 0.000 0.000 0.292 53 N C -0.525 175.106 175.510 0.201 0.000 1.271 53 N CA 0.007 53.145 53.050 0.147 0.000 1.184 53 N CB 0.719 39.300 38.487 0.156 0.000 1.452 53 N HN 0.497 nan 8.380 nan 0.000 0.534 54 L N 1.464 122.722 121.223 0.059 0.000 2.377 54 L HA 0.549 4.889 4.340 0.000 0.000 0.270 54 L C -2.544 174.298 176.870 -0.047 0.000 0.991 54 L CA -1.790 52.998 54.840 -0.086 0.000 0.851 54 L CB 1.329 43.290 42.059 -0.162 0.000 1.218 54 L HN 0.007 nan 8.230 nan 0.000 0.420 55 P HA 0.057 nan 4.420 nan 0.000 0.272 55 P C -0.182 177.102 177.300 -0.026 0.000 1.225 55 P CA 0.511 63.605 63.100 -0.010 0.000 0.800 55 P CB 0.402 32.107 31.700 0.008 0.000 0.894 56 I N -0.401 120.147 120.570 -0.037 0.000 3.283 56 I HA 0.235 4.405 4.170 0.000 0.000 0.342 56 I C 0.688 176.739 176.117 -0.111 0.000 1.510 56 I CA -0.415 60.859 61.300 -0.043 0.000 1.006 56 I CB -0.063 37.917 38.000 -0.033 0.000 1.596 56 I HN 0.162 nan 8.210 nan 0.000 0.509 57 R N 1.746 122.138 120.500 -0.179 0.000 2.538 57 R HA 0.054 4.394 4.340 0.000 0.000 0.282 57 R C -0.217 175.629 176.300 -0.757 0.000 1.009 57 R CA 0.360 56.158 56.100 -0.504 0.000 1.063 57 R CB 0.283 30.146 30.300 -0.728 0.000 0.945 57 R HN 0.255 nan 8.270 nan 0.000 0.414 58 N N 2.254 120.533 118.700 -0.702 0.000 2.443 58 N HA 0.334 5.074 4.740 0.000 0.000 0.295 58 N C -1.591 173.567 175.510 -0.586 0.000 1.076 58 N CA -0.305 52.464 53.050 -0.468 0.000 0.919 58 N CB 0.871 39.270 38.487 -0.148 0.000 1.176 58 N HN 0.301 nan 8.380 nan 0.000 0.487 59 W N 0.934 122.386 121.300 0.253 0.000 2.739 59 W HA 0.521 5.181 4.660 0.000 0.000 0.331 59 W C -0.158 176.589 176.519 0.381 0.000 1.049 59 W CA -0.735 56.773 57.345 0.272 0.000 1.234 59 W CB 0.745 30.292 29.460 0.145 0.000 1.404 59 W HN 0.159 nan 8.180 nan 0.000 0.477 60 N N 1.390 120.416 118.700 0.543 0.000 2.443 60 N HA 0.558 5.298 4.740 0.000 0.000 0.293 60 N C -1.656 174.164 175.510 0.516 0.000 1.159 60 N CA -0.536 52.806 53.050 0.487 0.000 0.904 60 N CB 1.472 40.122 38.487 0.272 0.000 1.214 60 N HN 0.182 nan 8.380 nan 0.000 0.513 61 F N 0.285 120.369 119.950 0.223 0.000 2.507 61 F HA 0.287 4.814 4.527 0.000 0.000 0.328 61 F C 0.037 175.993 175.800 0.261 0.000 1.136 61 F CA -0.751 57.404 58.000 0.258 0.000 0.930 61 F CB 1.340 40.395 39.000 0.092 0.000 1.166 61 F HN 0.196 nan 8.300 nan 0.000 0.436 62 D N 4.388 125.062 120.400 0.458 0.000 2.752 62 D HA 0.184 4.824 4.640 0.000 0.000 0.242 62 D C -1.631 174.666 176.300 -0.006 0.000 1.295 62 D CA 0.139 54.248 54.000 0.182 0.000 0.846 62 D CB 0.366 41.171 40.800 0.009 0.000 1.454 62 D HN 0.121 nan 8.370 nan 0.000 0.535 63 F N 0.173 120.141 119.950 0.031 0.000 2.546 63 F HA 0.613 5.140 4.527 0.000 0.000 0.320 63 F C 1.357 177.166 175.800 0.015 0.000 1.076 63 F CA -0.577 57.432 58.000 0.015 0.000 0.928 63 F CB 1.839 40.867 39.000 0.048 0.000 1.189 63 F HN 0.074 nan 8.300 nan 0.000 0.465 64 G N 1.633 110.496 108.800 0.106 0.000 2.570 64 G HA2 0.444 4.404 3.960 0.000 0.000 0.276 64 G HA3 0.444 4.404 3.960 0.000 0.000 0.276 64 G C -0.164 174.800 174.900 0.107 0.000 1.346 64 G CA -0.384 44.761 45.100 0.074 0.000 1.034 64 G HN 0.547 nan 8.290 nan 0.000 0.512 65 L N -1.881 119.391 121.223 0.083 0.000 2.793 65 L HA 0.567 4.907 4.340 0.000 0.000 0.242 65 L C -0.216 176.732 176.870 0.131 0.000 1.315 65 L CA -0.872 54.025 54.840 0.095 0.000 1.263 65 L CB 0.967 43.067 42.059 0.069 0.000 2.076 65 L HN 0.185 nan 8.230 nan 0.000 0.575 66 L N 0.706 122.025 121.223 0.161 0.000 2.442 66 L HA 0.365 4.705 4.340 0.000 0.000 0.261 66 L C 0.102 177.106 176.870 0.223 0.000 1.000 66 L CA -0.574 54.402 54.840 0.226 0.000 0.882 66 L CB 1.281 43.508 42.059 0.278 0.000 1.207 66 L HN 0.617 nan 8.230 nan 0.000 0.443 67 G N 1.083 109.998 108.800 0.193 0.000 2.460 67 G HA2 0.091 4.051 3.960 0.000 0.000 0.230 67 G HA3 0.091 4.051 3.960 0.000 0.000 0.230 67 G C 0.844 175.763 174.900 0.032 0.000 1.248 67 G CA 0.416 45.568 45.100 0.086 0.000 0.863 67 G HN 0.687 nan 8.290 nan 0.000 0.549 68 T N -2.493 112.021 114.554 -0.067 0.000 3.182 68 T HA 0.174 4.524 4.350 0.000 0.000 0.277 68 T C 1.204 175.647 174.700 -0.427 0.000 1.013 68 T CA 0.363 62.322 62.100 -0.234 0.000 0.900 68 T CB 0.023 68.872 68.868 -0.032 0.000 1.098 68 T HN 0.692 nan 8.240 nan 0.000 0.543 69 T N 1.013 115.393 114.554 -0.290 0.000 3.341 69 T HA 0.643 4.993 4.350 0.000 0.000 0.234 69 T C -0.075 174.447 174.700 -0.297 0.000 0.890 69 T CA -0.572 61.377 62.100 -0.252 0.000 0.952 69 T CB -0.555 68.228 68.868 -0.142 0.000 1.146 69 T HN 0.446 nan 8.240 nan 0.000 0.591 70 L N 0.298 121.254 121.223 -0.445 0.000 2.671 70 L HA 0.499 4.839 4.340 0.000 0.000 0.259 70 L C -0.097 176.559 176.870 -0.355 0.000 1.021 70 L CA -1.096 53.524 54.840 -0.367 0.000 0.871 70 L CB 2.129 43.950 42.059 -0.396 0.000 1.472 70 L HN 0.174 nan 8.230 nan 0.000 0.410 71 L N -0.321 120.793 121.223 -0.181 0.000 2.541 71 L HA 0.354 4.694 4.340 0.000 0.000 0.187 71 L C -0.001 176.862 176.870 -0.011 0.000 1.098 71 L CA -0.090 54.712 54.840 -0.065 0.000 0.846 71 L CB -0.076 41.955 42.059 -0.047 0.000 1.151 71 L HN 0.434 nan 8.230 nan 0.000 0.492 72 N N 1.113 119.789 118.700 -0.039 0.000 2.419 72 N HA 0.474 5.214 4.740 0.000 0.000 0.277 72 N C -1.050 174.434 175.510 -0.043 0.000 1.006 72 N CA -0.314 52.726 53.050 -0.017 0.000 0.923 72 N CB 1.408 39.888 38.487 -0.012 0.000 1.140 72 N HN 0.086 nan 8.380 nan 0.000 0.488 73 L N 2.471 123.686 121.223 -0.013 0.000 2.530 73 L HA 0.116 4.456 4.340 0.000 0.000 0.273 73 L C 0.514 177.407 176.870 0.039 0.000 1.141 73 L CA -0.332 54.508 54.840 -0.001 0.000 0.905 73 L CB -0.281 41.846 42.059 0.113 0.000 1.202 73 L HN 0.578 nan 8.230 nan 0.000 0.473 74 D N 3.352 123.771 120.400 0.032 0.000 2.302 74 D HA 0.168 4.808 4.640 0.000 0.000 0.248 74 D C 0.967 177.324 176.300 0.095 0.000 1.094 74 D CA -0.060 53.969 54.000 0.048 0.000 0.897 74 D CB 1.865 42.681 40.800 0.025 0.000 1.200 74 D HN 0.494 nan 8.370 nan 0.000 0.429 75 A N 3.941 126.799 122.820 0.063 0.000 1.923 75 A HA -0.421 3.899 4.320 0.000 0.000 0.222 75 A C 1.972 179.597 177.584 0.069 0.000 1.258 75 A CA 2.662 54.733 52.037 0.056 0.000 0.670 75 A CB -1.386 17.634 19.000 0.033 0.000 0.834 75 A HN 0.820 nan 8.150 nan 0.000 0.470 76 N N -1.932 116.809 118.700 0.068 0.000 2.184 76 N HA -0.245 4.495 4.740 0.000 0.000 0.190 76 N C 1.491 177.064 175.510 0.105 0.000 1.011 76 N CA 2.146 55.237 53.050 0.068 0.000 0.867 76 N CB -0.440 38.084 38.487 0.062 0.000 0.993 76 N HN 0.603 nan 8.380 nan 0.000 0.433 77 Y N 0.251 120.549 120.300 -0.005 0.000 2.200 77 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 77 Y C 2.059 177.954 175.900 -0.008 0.000 1.137 77 Y CA 1.240 59.338 58.100 -0.004 0.000 1.163 77 Y CB -0.553 37.907 38.460 -0.001 0.000 0.988 77 Y HN -0.046 nan 8.280 nan 0.000 0.518 78 V N 0.486 120.403 119.914 0.005 0.000 2.214 78 V HA -0.324 3.796 4.120 0.000 0.000 0.244 78 V C 2.383 178.407 176.094 -0.116 0.000 1.045 78 V CA 2.270 64.517 62.300 -0.088 0.000 0.993 78 V CB -0.889 30.928 31.823 -0.011 0.000 0.633 78 V HN 0.288 nan 8.190 nan 0.000 0.449 79 E N 0.828 120.997 120.200 -0.052 0.000 2.164 79 E HA -0.279 4.071 4.350 0.000 0.000 0.206 79 E C 2.295 178.862 176.600 -0.055 0.000 1.032 79 E CA 2.398 58.774 56.400 -0.040 0.000 0.832 79 E CB -0.800 28.891 29.700 -0.014 0.000 0.742 79 E HN 0.872 nan 8.360 nan 0.000 0.460 80 T N -2.291 112.218 114.554 -0.076 0.000 3.113 80 T HA 0.225 4.575 4.350 0.000 0.000 0.263 80 T C 1.645 176.279 174.700 -0.110 0.000 1.143 80 T CA 0.936 62.992 62.100 -0.073 0.000 1.090 80 T CB 0.214 69.046 68.868 -0.060 0.000 0.922 80 T HN 0.175 nan 8.240 nan 0.000 0.521 81 A N 1.630 124.343 122.820 -0.179 0.000 1.938 81 A HA 0.367 4.687 4.320 0.000 0.000 0.207 81 A C 2.450 179.959 177.584 -0.126 0.000 1.292 81 A CA 0.086 51.998 52.037 -0.210 0.000 0.700 81 A CB -0.293 18.479 19.000 -0.380 0.000 0.947 81 A HN 0.329 nan 8.150 nan 0.000 0.476 82 R N 0.421 120.856 120.500 -0.108 0.000 2.117 82 R HA -0.172 4.168 4.340 0.000 0.000 0.243 82 R C 2.035 178.336 176.300 0.001 0.000 1.143 82 R CA 1.547 57.613 56.100 -0.057 0.000 0.968 82 R CB -0.322 29.954 30.300 -0.041 0.000 0.863 82 R HN 0.626 nan 8.270 nan 0.000 0.444 83 N N -0.035 118.673 118.700 0.015 0.000 2.364 83 N HA -0.110 4.630 4.740 0.000 0.000 0.183 83 N C 0.795 176.388 175.510 0.138 0.000 1.022 83 N CA 1.388 54.477 53.050 0.065 0.000 0.883 83 N CB 0.162 38.675 38.487 0.043 0.000 0.965 83 N HN 0.147 nan 8.380 nan 0.000 0.438 84 T N 0.386 115.016 114.554 0.126 0.000 3.051 84 T HA 0.232 4.582 4.350 0.000 0.000 0.255 84 T C 1.952 176.729 174.700 0.128 0.000 1.085 84 T CA -0.022 62.206 62.100 0.213 0.000 1.109 84 T CB 0.453 69.445 68.868 0.207 0.000 0.921 84 T HN 0.181 nan 8.240 nan 0.000 0.488 85 I N 1.219 121.817 120.570 0.047 0.000 2.333 85 I HA -0.061 4.109 4.170 0.000 0.000 0.246 85 I C 1.830 178.048 176.117 0.168 0.000 1.106 85 I CA 0.893 62.211 61.300 0.030 0.000 1.411 85 I CB -0.253 37.714 38.000 -0.055 0.000 1.082 85 I HN 0.061 nan 8.210 nan 0.000 0.420 86 D N 0.223 120.711 120.400 0.147 0.000 2.411 86 D HA -0.208 4.432 4.640 0.000 0.000 0.226 86 D C 1.530 177.973 176.300 0.239 0.000 0.988 86 D CA 1.160 55.256 54.000 0.160 0.000 0.938 86 D CB 0.029 40.906 40.800 0.129 0.000 0.883 86 D HN 0.407 nan 8.370 nan 0.000 0.525 87 Y N -0.726 119.657 120.300 0.138 0.000 2.479 87 Y HA 0.034 4.584 4.550 0.000 0.000 0.283 87 Y C 1.569 177.423 175.900 -0.078 0.000 1.109 87 Y CA 0.385 58.510 58.100 0.041 0.000 1.239 87 Y CB -0.070 38.366 38.460 -0.040 0.000 1.108 87 Y HN -0.211 nan 8.280 nan 0.000 0.548 88 F N -1.032 118.855 119.950 -0.104 0.000 2.234 88 F HA -0.089 4.438 4.527 0.000 0.000 0.296 88 F C 2.200 177.971 175.800 -0.048 0.000 1.089 88 F CA 1.053 58.986 58.000 -0.111 0.000 1.343 88 F CB -0.992 37.978 39.000 -0.050 0.000 1.040 88 F HN -0.172 nan 8.300 nan 0.000 0.498 89 V N 0.186 120.187 119.914 0.145 0.000 2.222 89 V HA -0.333 3.787 4.120 0.000 0.000 0.240 89 V C 2.054 178.136 176.094 -0.019 0.000 1.040 89 V CA 2.231 64.566 62.300 0.058 0.000 0.988 89 V CB -0.927 30.933 31.823 0.061 0.000 0.633 89 V HN 0.176 nan 8.190 nan 0.000 0.452 90 D N -0.915 119.482 120.400 -0.005 0.000 2.369 90 D HA -0.229 4.411 4.640 0.000 0.000 0.213 90 D C 1.548 177.730 176.300 -0.196 0.000 0.982 90 D CA 1.120 55.110 54.000 -0.017 0.000 0.931 90 D CB -0.118 40.739 40.800 0.094 0.000 0.889 90 D HN 0.437 nan 8.370 nan 0.000 0.487 91 F N -0.101 119.498 119.950 -0.585 0.000 2.135 91 F HA -0.016 4.511 4.527 0.000 0.000 0.280 91 F C 2.226 177.666 175.800 -0.601 0.000 1.109 91 F CA 0.757 58.128 58.000 -1.048 0.000 1.163 91 F CB -0.821 37.476 39.000 -1.172 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.176 120.787 119.914 -0.505 0.000 2.311 92 V HA -0.405 3.715 4.120 0.000 0.000 0.256 92 V C 2.163 178.035 176.094 -0.371 0.000 1.077 92 V CA 2.371 64.397 62.300 -0.456 0.000 1.067 92 V CB -1.083 30.652 31.823 -0.147 0.000 0.659 92 V HN 0.446 nan 8.190 nan 0.000 0.451 93 D N 0.533 120.787 120.400 -0.243 0.000 2.108 93 D HA -0.214 4.426 4.640 0.000 0.000 0.190 93 D C 1.998 178.190 176.300 -0.180 0.000 0.995 93 D CA 1.743 55.657 54.000 -0.143 0.000 0.834 93 D CB -0.421 40.341 40.800 -0.063 0.000 0.967 93 D HN 0.384 nan 8.370 nan 0.000 0.446 94 N N -0.537 118.035 118.700 -0.213 0.000 2.513 94 N HA -0.110 4.630 4.740 0.000 0.000 0.187 94 N C 1.613 176.968 175.510 -0.258 0.000 1.056 94 N CA 0.445 53.404 53.050 -0.151 0.000 0.907 94 N CB 0.312 38.847 38.487 0.081 0.000 0.954 94 N HN 0.190 nan 8.380 nan 0.000 0.445 95 V N -0.274 119.369 119.914 -0.452 0.000 2.436 95 V HA -0.107 4.013 4.120 0.000 0.000 0.240 95 V C 2.493 178.454 176.094 -0.223 0.000 1.040 95 V CA 0.680 62.727 62.300 -0.422 0.000 1.052 95 V CB -0.538 30.892 31.823 -0.654 0.000 0.707 95 V HN 0.280 nan 8.190 nan 0.000 0.469 96 C N 0.670 119.853 119.300 -0.195 0.000 2.386 96 C HA -0.264 4.196 4.460 0.000 0.000 0.279 96 C C 2.992 177.943 174.990 -0.065 0.000 1.208 96 C CA 1.825 60.782 59.018 -0.101 0.000 1.747 96 C CB -1.030 26.665 27.740 -0.076 0.000 2.046 96 C HN 0.524 nan 8.230 nan 0.000 0.453 97 M N 0.484 120.041 119.600 -0.071 0.000 2.116 97 M HA -0.248 4.232 4.480 0.000 0.000 0.255 97 M C 1.757 178.020 176.300 -0.062 0.000 1.075 97 M CA 2.376 57.644 55.300 -0.054 0.000 1.087 97 M CB -1.109 31.429 32.600 -0.103 0.000 1.340 97 M HN 0.450 nan 8.290 nan 0.000 0.402 98 D N 0.318 120.668 120.400 -0.083 0.000 2.149 98 D HA -0.200 4.440 4.640 0.000 0.000 0.198 98 D C 1.748 178.038 176.300 -0.017 0.000 0.990 98 D CA 1.310 55.277 54.000 -0.055 0.000 0.839 98 D CB 0.063 40.834 40.800 -0.048 0.000 0.948 98 D HN 0.335 nan 8.370 nan 0.000 0.460 99 E N -1.086 119.106 120.200 -0.013 0.000 2.463 99 E HA 0.163 4.513 4.350 0.000 0.000 0.193 99 E C 0.683 177.314 176.600 0.052 0.000 1.041 99 E CA 0.020 56.429 56.400 0.016 0.000 0.879 99 E CB -0.070 29.632 29.700 0.002 0.000 0.997 99 E HN 0.271 nan 8.360 nan 0.000 0.478 100 M N 0.422 120.054 119.600 0.052 0.000 2.723 100 M HA 0.133 4.613 4.480 0.000 0.000 0.270 100 M C 0.270 176.642 176.300 0.120 0.000 1.282 100 M CA -0.107 55.249 55.300 0.094 0.000 0.995 100 M CB 0.724 33.370 32.600 0.076 0.000 1.430 100 M HN 0.186 nan 8.290 nan 0.000 0.477 101 V N -4.179 115.804 119.914 0.116 0.000 3.273 101 V HA 0.273 4.393 4.120 0.000 0.000 0.208 101 V C 0.632 176.801 176.094 0.125 0.000 1.464 101 V CA -0.535 61.843 62.300 0.131 0.000 1.270 101 V CB -0.090 31.790 31.823 0.096 0.000 1.161 101 V HN 0.264 nan 8.190 nan 0.000 0.512 102 R N 3.060 123.610 120.500 0.085 0.000 2.640 102 R HA 0.429 4.769 4.340 0.000 0.000 0.270 102 R C -0.320 176.015 176.300 0.059 0.000 1.024 102 R CA 0.729 56.865 56.100 0.060 0.000 1.085 102 R CB 0.129 30.452 30.300 0.038 0.000 0.963 102 R HN 0.760 nan 8.270 nan 0.000 0.426 103 E N 0.613 120.826 120.200 0.021 0.000 2.343 103 E HA 0.456 4.806 4.350 0.000 0.000 0.270 103 E C -1.251 175.322 176.600 -0.045 0.000 0.895 103 E CA -0.969 55.410 56.400 -0.037 0.000 0.767 103 E CB 2.333 31.968 29.700 -0.107 0.000 1.248 103 E HN 0.339 nan 8.360 nan 0.000 0.440 104 S N 0.805 116.467 115.700 -0.063 0.000 2.614 104 S HA 0.086 4.556 4.470 0.000 0.000 0.275 104 S C 0.327 174.888 174.600 -0.065 0.000 1.161 104 S CA -0.462 57.710 58.200 -0.047 0.000 0.969 104 S CB 1.407 64.594 63.200 -0.021 0.000 1.059 104 S HN 0.560 nan 8.310 nan 0.000 0.482 105 Q N 3.787 123.551 119.800 -0.060 0.000 1.941 105 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 105 Q C 2.191 178.162 176.000 -0.048 0.000 0.982 105 Q CA 1.246 57.011 55.803 -0.062 0.000 0.839 105 Q CB -0.416 28.292 28.738 -0.050 0.000 0.904 105 Q HN 0.768 nan 8.270 nan 0.000 0.427 106 R N 1.333 121.813 120.500 -0.034 0.000 2.196 106 R HA -0.159 4.181 4.340 0.000 0.000 0.227 106 R C 0.412 176.697 176.300 -0.024 0.000 1.108 106 R CA 1.500 57.584 56.100 -0.026 0.000 0.884 106 R CB -1.352 28.937 30.300 -0.018 0.000 0.839 106 R HN 0.157 nan 8.270 nan 0.000 0.431 107 N N 0.937 119.628 118.700 -0.015 0.000 3.091 107 N HA 0.270 5.010 4.740 0.000 0.000 0.255 107 N C 0.344 175.854 175.510 0.001 0.000 1.204 107 N CA 0.299 53.347 53.050 -0.004 0.000 0.990 107 N CB 1.139 39.630 38.487 0.007 0.000 1.260 107 N HN 0.523 nan 8.380 nan 0.000 0.502 108 G N 0.332 109.124 108.800 -0.014 0.000 2.603 108 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 108 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 108 G C 1.233 176.153 174.900 0.034 0.000 1.140 108 G CA -0.047 45.045 45.100 -0.013 0.000 0.800 108 G HN 0.574 nan 8.290 nan 0.000 0.533 109 I N 0.381 120.972 120.570 0.035 0.000 3.334 109 I HA 0.371 4.541 4.170 0.000 0.000 0.282 109 I C 1.160 177.376 176.117 0.165 0.000 1.313 109 I CA 0.033 61.375 61.300 0.071 0.000 1.396 109 I CB -0.038 37.959 38.000 -0.005 0.000 1.054 109 I HN 0.143 nan 8.210 nan 0.000 0.495 110 A N 0.830 123.728 122.820 0.129 0.000 2.312 110 A HA 0.762 5.082 4.320 0.000 0.000 0.310 110 A C -2.590 175.065 177.584 0.117 0.000 1.139 110 A CA -1.521 50.602 52.037 0.144 0.000 0.886 110 A CB 0.132 19.185 19.000 0.088 0.000 1.350 110 A HN 0.061 nan 8.150 nan 0.000 0.479 111 P HA 0.301 nan 4.420 nan 0.000 0.274 111 P C -0.214 177.103 177.300 0.029 0.000 1.231 111 P CA -0.110 63.016 63.100 0.044 0.000 0.790 111 P CB 0.878 32.589 31.700 0.018 0.000 0.951 112 Q N -0.028 119.783 119.800 0.019 0.000 2.546 112 Q HA 0.088 4.428 4.340 0.000 0.000 0.203 112 Q C 0.525 176.524 176.000 -0.002 0.000 0.740 112 Q CA 0.435 56.245 55.803 0.011 0.000 0.879 112 Q CB -1.071 27.679 28.738 0.020 0.000 1.265 112 Q HN 0.606 nan 8.270 nan 0.000 0.585 113 S N 2.398 118.097 115.700 -0.001 0.000 2.553 113 S HA -0.070 4.400 4.470 0.000 0.000 0.293 113 S C 0.488 175.074 174.600 -0.023 0.000 1.296 113 S CA 0.174 58.369 58.200 -0.008 0.000 1.046 113 S CB 0.415 63.612 63.200 -0.005 0.000 0.810 113 S HN 0.089 nan 8.310 nan 0.000 0.505 114 D N 1.911 122.295 120.400 -0.027 0.000 2.350 114 D HA 0.001 4.641 4.640 0.000 0.000 0.216 114 D C 1.669 177.920 176.300 -0.082 0.000 0.968 114 D CA 0.973 54.939 54.000 -0.057 0.000 0.894 114 D CB -0.226 40.544 40.800 -0.050 0.000 0.909 114 D HN 0.574 nan 8.370 nan 0.000 0.520 115 S N 0.131 115.818 115.700 -0.022 0.000 2.371 115 S HA -0.018 4.452 4.470 0.000 0.000 0.219 115 S C 1.729 176.353 174.600 0.041 0.000 1.040 115 S CA 0.024 58.255 58.200 0.051 0.000 0.958 115 S CB 0.057 63.316 63.200 0.098 0.000 0.860 115 S HN 0.141 nan 8.310 nan 0.000 0.487 116 L N 2.088 123.308 121.223 -0.004 0.000 2.095 116 L HA 0.240 4.580 4.340 0.000 0.000 0.204 116 L C 2.188 179.018 176.870 -0.066 0.000 1.080 116 L CA 1.461 56.283 54.840 -0.029 0.000 0.759 116 L CB -0.568 41.472 42.059 -0.031 0.000 0.914 116 L HN 0.070 nan 8.230 nan 0.000 0.439 117 R N -0.184 120.278 120.500 -0.063 0.000 2.185 117 R HA -0.236 4.104 4.340 0.000 0.000 0.247 117 R C 2.219 178.447 176.300 -0.119 0.000 1.159 117 R CA 1.786 57.844 56.100 -0.071 0.000 0.988 117 R CB -0.216 30.050 30.300 -0.056 0.000 0.871 117 R HN 0.363 nan 8.270 nan 0.000 0.458 118 K N -0.512 119.785 120.400 -0.172 0.000 2.361 118 K HA 0.060 4.380 4.320 0.000 0.000 0.196 118 K C 1.539 177.863 176.600 -0.461 0.000 1.039 118 K CA 0.356 56.475 56.287 -0.280 0.000 1.001 118 K CB 0.246 32.528 32.500 -0.363 0.000 0.795 118 K HN 0.194 nan 8.250 nan 0.000 0.495 119 L N 0.387 121.414 121.223 -0.325 0.000 2.131 119 L HA -0.078 4.262 4.340 0.000 0.000 0.206 119 L C 2.226 178.938 176.870 -0.263 0.000 1.087 119 L CA 1.058 55.666 54.840 -0.386 0.000 0.767 119 L CB -0.469 41.510 42.059 -0.134 0.000 0.917 119 L HN 0.174 nan 8.230 nan 0.000 0.441 120 S N 0.294 115.907 115.700 -0.145 0.000 2.537 120 S HA -0.026 4.444 4.470 0.000 0.000 0.240 120 S C 1.335 175.911 174.600 -0.041 0.000 0.981 120 S CA 0.191 58.356 58.200 -0.058 0.000 0.948 120 S CB -1.249 61.935 63.200 -0.027 0.000 0.759 120 S HN 0.342 nan 8.310 nan 0.000 0.531 121 G N 1.103 109.832 108.800 -0.119 0.000 2.670 121 G HA2 0.266 4.226 3.960 0.000 0.000 0.233 121 G HA3 0.266 4.226 3.960 0.000 0.000 0.233 121 G C 0.560 175.530 174.900 0.116 0.000 1.251 121 G CA -0.096 44.989 45.100 -0.025 0.000 0.849 121 G HN 0.331 nan 8.290 nan 0.000 0.588 122 L N 0.656 121.965 121.223 0.144 0.000 2.072 122 L HA 0.043 4.383 4.340 0.000 0.000 0.205 122 L C 2.896 179.887 176.870 0.201 0.000 1.079 122 L CA 2.107 57.036 54.840 0.148 0.000 0.752 122 L CB -0.407 41.711 42.059 0.098 0.000 0.906 122 L HN 0.771 nan 8.230 nan 0.000 0.436 123 K N -1.740 118.808 120.400 0.248 0.000 2.520 123 K HA -0.171 4.149 4.320 0.000 0.000 0.197 123 K C 1.247 177.872 176.600 0.042 0.000 1.043 123 K CA 1.484 57.853 56.287 0.137 0.000 0.944 123 K CB -0.496 32.052 32.500 0.080 0.000 0.770 123 K HN 0.268 nan 8.250 nan 0.000 0.480 124 F N 1.143 121.106 119.950 0.022 0.000 2.622 124 F HA 0.235 4.762 4.527 0.000 0.000 0.288 124 F C 1.916 177.728 175.800 0.020 0.000 1.120 124 F CA -0.230 57.780 58.000 0.018 0.000 1.423 124 F CB 0.002 39.020 39.000 0.029 0.000 1.127 124 F HN -0.182 nan 8.300 nan 0.000 0.588 125 K N 1.006 121.535 120.400 0.215 0.000 2.444 125 K HA -0.132 4.188 4.320 0.000 0.000 0.200 125 K C 1.581 178.236 176.600 0.093 0.000 1.045 125 K CA 0.760 57.130 56.287 0.137 0.000 0.934 125 K CB -0.245 32.322 32.500 0.112 0.000 0.756 125 K HN 0.067 nan 8.250 nan 0.000 0.477 126 R N -0.139 120.396 120.500 0.058 0.000 2.395 126 R HA -0.052 4.288 4.340 0.000 0.000 0.203 126 R C 0.949 177.258 176.300 0.015 0.000 1.076 126 R CA 0.677 56.789 56.100 0.020 0.000 1.059 126 R CB -0.200 30.085 30.300 -0.025 0.000 0.860 126 R HN 0.332 nan 8.270 nan 0.000 0.476 127 I N -1.469 119.129 120.570 0.047 0.000 3.345 127 I HA -0.012 4.158 4.170 0.000 0.000 0.258 127 I C 0.482 176.660 176.117 0.103 0.000 1.134 127 I CA -0.550 60.774 61.300 0.040 0.000 1.457 127 I CB -0.394 37.632 38.000 0.043 0.000 1.425 127 I HN -0.064 nan 8.210 nan 0.000 0.461 128 N N 2.555 121.345 118.700 0.151 0.000 1.507 128 N HA -0.194 4.546 4.740 0.000 0.000 0.385 128 N C -0.864 174.842 175.510 0.327 0.000 1.197 128 N CA 0.943 54.125 53.050 0.220 0.000 0.758 128 N CB -0.133 38.457 38.487 0.172 0.000 0.964 128 N HN 0.344 nan 8.380 nan 0.000 0.541 129 F N 1.117 121.131 119.950 0.108 0.000 2.744 129 F HA 0.292 4.819 4.527 0.000 0.000 0.311 129 F C -0.861 175.021 175.800 0.136 0.000 1.144 129 F CA -1.313 56.744 58.000 0.095 0.000 0.938 129 F CB 0.655 39.686 39.000 0.052 0.000 1.292 129 F HN 0.422 nan 8.300 nan 0.000 0.444 130 D N 2.743 122.789 120.400 -0.589 0.000 2.890 130 D HA -0.265 4.375 4.640 0.000 0.000 0.226 130 D C -0.664 175.600 176.300 -0.060 0.000 1.207 130 D CA 1.006 54.675 54.000 -0.551 0.000 0.764 130 D CB -0.805 39.332 40.800 -1.105 0.000 0.948 130 D HN 0.769 nan 8.370 nan 0.000 0.404 131 N N 0.479 119.217 118.700 0.063 0.000 3.298 131 N HA 0.106 4.846 4.740 0.000 0.000 0.292 131 N C 0.800 176.287 175.510 -0.039 0.000 1.271 131 N CA 0.166 53.249 53.050 0.055 0.000 1.184 131 N CB 0.421 38.868 38.487 -0.068 0.000 1.452 131 N HN 0.223 nan 8.380 nan 0.000 0.534 132 S N -1.460 114.258 115.700 0.029 0.000 2.539 132 S HA 0.027 4.497 4.470 0.000 0.000 0.221 132 S C 0.746 175.356 174.600 0.018 0.000 0.987 132 S CA -0.584 57.614 58.200 -0.003 0.000 0.929 132 S CB 0.529 63.724 63.200 -0.009 0.000 0.832 132 S HN 0.176 nan 8.310 nan 0.000 0.492 133 S N 2.312 118.051 115.700 0.065 0.000 2.437 133 S HA 0.154 4.624 4.470 0.000 0.000 0.304 133 S C 1.163 175.797 174.600 0.057 0.000 1.167 133 S CA -0.298 57.965 58.200 0.104 0.000 1.106 133 S CB -0.122 63.235 63.200 0.262 0.000 1.099 133 S HN 0.575 nan 8.310 nan 0.000 0.524 134 E N 3.566 123.806 120.200 0.067 0.000 2.435 134 E HA -0.334 4.016 4.350 0.000 0.000 0.242 134 E C 0.503 177.096 176.600 -0.011 0.000 1.125 134 E CA 2.415 58.831 56.400 0.027 0.000 1.067 134 E CB -0.254 29.503 29.700 0.095 0.000 0.903 134 E HN 0.938 nan 8.360 nan 0.000 0.466 135 Y N -0.684 119.615 120.300 -0.003 0.000 2.220 135 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 135 Y C 2.128 178.059 175.900 0.052 0.000 1.129 135 Y CA 1.128 59.281 58.100 0.088 0.000 1.161 135 Y CB -0.327 38.232 38.460 0.165 0.000 0.997 135 Y HN 0.228 nan 8.280 nan 0.000 0.522 136 I N 0.442 121.027 120.570 0.025 0.000 2.252 136 I HA -0.214 3.956 4.170 0.000 0.000 0.245 136 I C 2.285 178.362 176.117 -0.067 0.000 1.102 136 I CA 1.547 62.774 61.300 -0.121 0.000 1.385 136 I CB -0.741 36.828 38.000 -0.718 0.000 1.064 136 I HN 0.299 nan 8.210 nan 0.000 0.414 137 E N 0.309 120.429 120.200 -0.132 0.000 2.136 137 E HA -0.305 4.045 4.350 0.000 0.000 0.202 137 E C 1.694 178.225 176.600 -0.116 0.000 1.019 137 E CA 1.781 58.110 56.400 -0.118 0.000 0.819 137 E CB -0.167 29.454 29.700 -0.130 0.000 0.739 137 E HN 0.601 nan 8.360 nan 0.000 0.458 138 N N -0.257 118.344 118.700 -0.165 0.000 2.395 138 N HA -0.102 4.638 4.740 0.000 0.000 0.175 138 N C 1.447 176.931 175.510 -0.043 0.000 1.029 138 N CA 0.608 53.520 53.050 -0.230 0.000 0.897 138 N CB -0.305 37.802 38.487 -0.633 0.000 0.991 138 N HN 0.419 nan 8.380 nan 0.000 0.441 139 W N 3.168 124.432 121.300 -0.060 0.000 2.353 139 W HA -0.103 4.557 4.660 0.000 0.000 0.319 139 W C 1.577 178.087 176.519 -0.015 0.000 1.207 139 W CA 1.111 58.461 57.345 0.008 0.000 1.291 139 W CB -0.719 28.758 29.460 0.028 0.000 1.159 139 W HN 0.018 nan 8.180 nan 0.000 0.478 140 N N 1.023 119.902 118.700 0.298 0.000 2.011 140 N HA -0.243 4.497 4.740 0.000 0.000 0.199 140 N C 1.980 177.483 175.510 -0.011 0.000 1.047 140 N CA 2.600 55.760 53.050 0.184 0.000 0.863 140 N CB -1.173 37.394 38.487 0.132 0.000 1.056 140 N HN 0.241 nan 8.380 nan 0.000 0.427 141 L N 1.223 122.422 121.223 -0.041 0.000 2.283 141 L HA -0.205 4.135 4.340 0.000 0.000 0.217 141 L C 2.499 179.306 176.870 -0.106 0.000 1.104 141 L CA 1.102 55.899 54.840 -0.071 0.000 0.772 141 L CB -0.408 41.598 42.059 -0.088 0.000 0.899 141 L HN 0.321 nan 8.230 nan 0.000 0.439 142 Q N 0.072 119.770 119.800 -0.171 0.000 2.269 142 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 142 Q C 1.617 177.480 176.000 -0.229 0.000 0.946 142 Q CA 0.867 56.539 55.803 -0.219 0.000 0.877 142 Q CB 0.180 28.732 28.738 -0.310 0.000 0.963 142 Q HN 0.596 nan 8.270 nan 0.000 0.472 143 N N 0.381 118.948 118.700 -0.221 0.000 2.333 143 N HA -0.019 4.721 4.740 0.000 0.000 0.178 143 N C 1.606 177.079 175.510 -0.062 0.000 1.018 143 N CA 0.583 53.551 53.050 -0.137 0.000 0.882 143 N CB -0.012 38.439 38.487 -0.060 0.000 0.984 143 N HN 0.221 nan 8.380 nan 0.000 0.434 144 R N 0.481 120.954 120.500 -0.045 0.000 2.127 144 R HA 0.203 4.543 4.340 0.000 0.000 0.217 144 R C -0.206 176.070 176.300 -0.041 0.000 1.074 144 R CA 0.167 56.251 56.100 -0.026 0.000 0.991 144 R CB 0.245 30.537 30.300 -0.014 0.000 0.895 144 R HN 0.119 nan 8.270 nan 0.000 0.450 145 R N 0.357 120.821 120.500 -0.061 0.000 1.124 145 R HA -0.142 4.198 4.340 0.000 0.000 0.425 145 R C -0.872 175.397 176.300 -0.051 0.000 1.336 145 R CA 0.211 56.273 56.100 -0.064 0.000 0.984 145 R CB -0.969 29.296 30.300 -0.058 0.000 3.079 145 R HN 0.317 nan 8.270 nan 0.000 0.509 146 Q N 0.096 119.863 119.800 -0.054 0.000 2.816 146 Q HA 0.181 4.521 4.340 0.000 0.000 0.335 146 Q C -1.093 174.880 176.000 -0.045 0.000 0.752 146 Q CA -1.162 54.615 55.803 -0.044 0.000 0.915 146 Q CB 1.169 29.883 28.738 -0.041 0.000 1.316 146 Q HN 0.516 nan 8.270 nan 0.000 0.495 147 R N 2.232 122.709 120.500 -0.039 0.000 2.853 147 R HA 0.083 4.423 4.340 0.000 0.000 0.238 147 R C 0.041 176.310 176.300 -0.052 0.000 1.538 147 R CA 0.484 56.563 56.100 -0.036 0.000 1.166 147 R CB -0.540 29.744 30.300 -0.028 0.000 1.201 147 R HN 0.584 nan 8.270 nan 0.000 0.606 148 T N -0.147 114.374 114.554 -0.054 0.000 2.773 148 T HA 0.655 5.005 4.350 0.000 0.000 0.337 148 T C 0.636 175.284 174.700 -0.087 0.000 1.086 148 T CA -0.041 62.003 62.100 -0.094 0.000 0.998 148 T CB 1.326 70.161 68.868 -0.055 0.000 1.281 148 T HN 0.556 nan 8.240 nan 0.000 0.525 149 G N -0.585 108.093 108.800 -0.204 0.000 2.343 149 G HA2 0.433 4.393 3.960 0.000 0.000 0.298 149 G HA3 0.433 4.393 3.960 0.000 0.000 0.298 149 G C -1.670 172.995 174.900 -0.392 0.000 1.644 149 G CA -1.084 43.971 45.100 -0.075 0.000 0.958 149 G HN 0.619 nan 8.290 nan 0.000 0.702 150 F N -0.530 119.484 119.950 0.107 0.000 2.691 150 F HA 0.880 5.407 4.527 0.000 0.000 0.334 150 F C 0.450 176.311 175.800 0.102 0.000 1.107 150 F CA -1.089 56.919 58.000 0.014 0.000 0.991 150 F CB 1.883 40.809 39.000 -0.123 0.000 1.400 150 F HN 0.428 nan 8.300 nan 0.000 0.503 151 T N 1.675 116.210 114.554 -0.031 0.000 2.848 151 T HA 0.710 5.060 4.350 0.000 0.000 0.285 151 T C -1.631 172.920 174.700 -0.248 0.000 0.995 151 T CA -0.401 61.721 62.100 0.038 0.000 0.970 151 T CB 0.659 69.538 68.868 0.018 0.000 0.976 151 T HN 0.240 nan 8.240 nan 0.000 0.441 152 F N 1.603 121.625 119.950 0.120 0.000 2.561 152 F HA 0.407 4.934 4.527 0.000 0.000 0.313 152 F C -0.077 175.799 175.800 0.127 0.000 1.126 152 F CA -1.321 56.742 58.000 0.105 0.000 0.918 152 F CB 1.147 40.183 39.000 0.061 0.000 1.199 152 F HN 0.567 nan 8.300 nan 0.000 0.444 153 H N 3.218 122.395 119.070 0.179 0.000 2.562 153 H HA 0.369 4.925 4.556 0.000 0.000 0.314 153 H C -0.104 175.288 175.328 0.108 0.000 1.079 153 H CA -0.975 55.141 56.048 0.113 0.000 1.349 153 H CB 0.841 30.641 29.762 0.064 0.000 1.432 153 H HN 0.616 nan 8.280 nan 0.000 0.479 154 K N 4.371 124.690 120.400 -0.134 0.000 4.040 154 K HA -0.142 4.178 4.320 0.000 0.000 0.279 154 K C -2.402 174.145 176.600 -0.087 0.000 0.890 154 K CA 0.448 56.627 56.287 -0.179 0.000 0.782 154 K CB -0.716 31.547 32.500 -0.394 0.000 1.613 154 K HN 0.633 nan 8.250 nan 0.000 0.440 155 P HA -0.084 nan 4.420 nan 0.000 0.273 155 P C -0.536 176.711 177.300 -0.089 0.000 1.258 155 P CA 0.005 63.081 63.100 -0.041 0.000 0.802 155 P CB 0.530 32.141 31.700 -0.149 0.000 1.040 156 N N 0.484 119.126 118.700 -0.096 0.000 2.841 156 N HA 0.152 4.892 4.740 0.000 0.000 0.257 156 N C 0.170 175.780 175.510 0.167 0.000 1.396 156 N CA -0.307 52.746 53.050 0.005 0.000 0.823 156 N CB -0.470 37.919 38.487 -0.164 0.000 1.162 156 N HN 0.184 nan 8.380 nan 0.000 0.503 157 I N 0.975 121.474 120.570 -0.120 0.000 3.265 157 I HA 0.359 4.529 4.170 0.000 0.000 0.282 157 I C -0.351 175.669 176.117 -0.163 0.000 1.207 157 I CA 0.458 61.626 61.300 -0.221 0.000 1.449 157 I CB 0.142 37.852 38.000 -0.484 0.000 1.121 157 I HN 0.140 nan 8.210 nan 0.000 0.442 158 F N 4.196 124.247 119.950 0.170 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.900 173.992 175.800 0.153 0.000 1.122 158 F CA -2.561 55.523 58.000 0.141 0.000 1.120 158 F CB 0.247 39.335 39.000 0.148 0.000 1.142 158 F HN -0.059 nan 8.300 nan 0.000 0.483 159 P HA -0.102 nan 4.420 nan 0.000 0.271 159 P C -0.732 176.732 177.300 0.274 0.000 1.218 159 P CA -0.107 63.108 63.100 0.192 0.000 0.780 159 P CB 0.533 32.284 31.700 0.084 0.000 0.901 160 Y N 2.018 122.425 120.300 0.178 0.000 2.717 160 Y HA 0.154 4.704 4.550 0.000 0.000 0.330 160 Y C 0.355 176.364 175.900 0.182 0.000 1.217 160 Y CA 1.200 59.411 58.100 0.185 0.000 1.506 160 Y CB 0.291 38.841 38.460 0.150 0.000 1.268 160 Y HN 0.338 nan 8.280 nan 0.000 0.561 161 S N 5.110 120.579 115.700 -0.384 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.585 172.838 174.600 -0.296 0.000 1.176 161 S CA -0.180 57.928 58.200 -0.153 0.000 1.014 161 S CB 0.263 63.573 63.200 0.184 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.957 122.820 -0.362 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.114 177.235 177.584 -0.391 0.000 1.200 162 A CA -0.436 51.392 52.037 -0.348 0.000 0.751 162 A CB 1.345 20.224 19.000 -0.203 0.000 1.161 162 A HN 0.958 nan 8.150 nan 0.000 0.459 163 S N 1.055 116.194 115.700 -0.936 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.544 172.259 174.600 -1.328 0.000 1.209 163 S CA -0.260 57.393 58.200 -0.912 0.000 0.884 163 S CB 0.927 63.757 63.200 -0.617 0.000 1.244 163 S HN 1.646 nan 8.310 nan 0.000 0.540 164 F N -0.625 118.782 119.950 -0.905 0.000 2.685 164 F HA 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -1.001 174.770 175.800 -0.048 0.000 1.126 164 F CA -0.636 57.058 58.000 -0.509 0.000 0.950 164 F CB 1.587 40.520 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.864 117.654 114.554 0.393 0.000 3.031 165 T HA 0.463 4.813 4.350 0.000 0.000 0.305 165 T C -1.021 173.825 174.700 0.244 0.000 0.985 165 T CA -0.461 61.801 62.100 0.270 0.000 1.008 165 T CB 1.199 70.237 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.050 125.396 121.223 0.205 0.000 2.268 166 L HA 0.378 4.718 4.340 0.000 0.000 0.289 166 L C 1.182 178.032 176.870 -0.033 0.000 1.064 166 L CA -0.660 54.209 54.840 0.047 0.000 0.824 166 L CB 0.510 42.560 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.606 121.259 118.700 -0.078 0.000 2.416 167 N HA -0.013 4.727 4.740 0.000 0.000 0.177 167 N C 0.513 175.963 175.510 -0.100 0.000 1.036 167 N CA 0.657 53.657 53.050 -0.083 0.000 0.901 167 N CB 0.483 38.913 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.032 121.457 120.500 -0.124 0.000 2.515 168 R HA 0.275 4.615 4.340 0.000 0.000 0.291 168 R C -1.398 174.790 176.300 -0.187 0.000 1.046 168 R CA -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.271 31.506 30.300 -0.109 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.079 118.657 115.700 -0.204 0.000 2.625 169 S HA 0.562 5.032 4.470 0.000 0.000 0.271 169 S C -1.546 172.879 174.600 -0.292 0.000 1.161 169 S CA -0.890 57.118 58.200 -0.320 0.000 0.820 169 S CB 2.400 65.373 63.200 -0.379 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 -0.404 0.000 2.482 170 Q HA 0.509 4.849 4.340 0.000 0.000 0.286 170 Q C -3.041 172.726 176.000 -0.389 0.000 1.007 170 Q CA -1.745 53.888 55.803 -0.283 0.000 0.801 170 Q CB 0.209 28.851 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.129 178.473 177.300 0.074 0.000 1.158 171 P CA 3.347 66.413 63.100 -0.058 0.000 0.887 171 P CB -0.049 31.650 31.700 -0.002 0.000 0.792 172 A N -1.790 121.054 122.820 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 0.954 53.070 52.037 0.131 0.000 0.692 172 A CB -1.496 17.551 19.000 0.079 0.000 0.799 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.523 118.542 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.169 175.525 175.328 0.047 0.000 1.176 173 H CA 0.942 56.948 56.048 -0.071 0.000 1.142 173 H CB -1.178 28.568 29.762 -0.027 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.178 119.300 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.331 176.826 176.300 0.325 0.000 1.114 174 D CA 0.064 54.221 54.000 0.263 0.000 0.837 174 D CB 0.461 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 0.508 119.258 118.700 0.083 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.478 173.908 175.510 -0.206 0.000 1.466 175 N CA -0.299 52.841 53.050 0.149 0.000 0.751 175 N CB 0.177 38.842 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.419 121.179 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.128 176.838 176.870 -0.267 0.000 1.059 176 L CA -0.672 53.787 54.840 -0.634 0.000 0.801 176 L CB 1.411 42.924 42.059 -0.910 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.035 120.545 119.600 -0.151 0.000 2.322 177 M HA 0.635 5.115 4.480 0.000 0.000 0.285 177 M C -0.896 175.206 176.300 -0.331 0.000 1.119 177 M CA -0.082 55.139 55.300 -0.131 0.000 0.953 177 M CB 1.756 34.312 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 -1.445 172.854 174.900 -1.002 0.000 1.256 178 G CA 0.126 44.835 45.100 -0.650 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -1.999 112.318 114.554 -0.395 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.241 174.583 174.700 0.208 0.000 1.108 179 T CA -0.370 61.651 62.100 -0.132 0.000 1.004 179 T CB 1.861 70.788 68.868 0.098 0.000 1.159 179 T HN 1.525 nan 8.240 nan 0.000 0.499 180 M N 0.601 120.232 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.954 174.013 176.300 -0.555 0.000 1.192 180 M CA -0.861 54.227 55.300 -0.353 0.000 0.886 180 M CB 2.245 34.482 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.934 122.926 121.300 -0.513 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.821 173.772 176.519 0.124 0.000 1.233 181 W CA -1.137 56.061 57.345 -0.245 0.000 1.176 181 W CB 1.003 30.242 29.460 -0.368 0.000 1.477 181 W HN 0.845 nan 8.180 nan 0.000 0.582 182 L N 3.373 124.879 121.223 0.471 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.889 175.126 176.870 0.241 0.000 0.971 182 L CA -0.642 54.358 54.840 0.267 0.000 0.857 182 L CB 1.306 43.487 42.059 0.203 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.875 123.697 118.700 0.202 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.020 174.591 175.510 0.168 0.000 0.985 183 N CA -0.258 52.855 53.050 0.104 0.000 0.921 183 N CB 2.104 40.592 38.487 0.002 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.613 123.616 122.820 0.304 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.507 177.584 0.394 0.000 1.054 184 A CA -0.029 52.228 52.037 0.367 0.000 0.756 184 A CB 0.620 19.832 19.000 0.354 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.880 110.900 108.800 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 1.275 176.264 174.900 0.148 0.000 1.172 185 G CA 1.321 46.559 45.100 0.230 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.155 115.700 0.151 0.000 2.578 186 S HA 0.534 5.004 4.470 0.000 0.000 0.231 186 S C 0.308 175.127 174.600 0.365 0.000 0.994 186 S CA 1.035 59.303 58.200 0.113 0.000 0.956 186 S CB 0.871 64.098 63.200 0.045 0.000 0.870 186 S HN 0.906 nan 8.310 nan 0.000 0.494 187 E N 0.646 121.115 120.200 0.447 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.534 175.239 176.600 0.288 0.000 0.892 187 E CA -0.929 55.682 56.400 0.351 0.000 0.775 187 E CB 1.504 31.331 29.700 0.212 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.757 123.429 120.570 0.169 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.740 175.433 176.117 0.094 0.000 1.056 188 I CA -0.594 60.746 61.300 0.066 0.000 1.057 188 I CB 2.100 40.083 38.000 -0.028 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.709 124.585 119.800 0.127 0.000 2.323 189 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 189 Q C -1.590 174.544 176.000 0.224 0.000 1.048 189 Q CA -0.645 55.241 55.803 0.137 0.000 0.792 189 Q CB 3.716 32.513 28.738 0.097 0.000 1.280 189 Q HN 0.472 nan 8.270 nan 0.000 0.441 190 V N 1.109 121.075 119.914 0.086 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.790 174.290 176.094 -0.022 0.000 1.099 190 V CA -0.343 61.946 62.300 -0.019 0.000 0.920 190 V CB 1.912 33.550 31.823 -0.309 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.133 126.962 122.820 0.014 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.074 177.502 177.584 -0.014 0.000 1.068 191 A CA -0.146 51.922 52.037 0.052 0.000 0.743 191 A CB 1.879 20.995 19.000 0.192 0.000 1.258 191 A HN 1.659 nan 8.150 nan 0.000 0.429 192 G N 0.706 109.398 108.800 -0.179 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.728 173.710 174.900 -0.770 0.000 1.194 192 G CA -0.481 43.840 45.100 -1.298 0.000 0.922 192 G HN 0.999 nan 8.290 nan 0.000 0.467 193 F N 0.536 120.267 119.950 -0.365 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.033 174.975 175.800 0.345 0.000 1.076 193 F CA -1.811 56.275 58.000 0.143 0.000 0.921 193 F CB 2.778 41.965 39.000 0.311 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.932 122.662 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.134 176.411 176.300 0.409 0.000 1.336 194 D CA -0.507 53.723 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 1.505 121.904 120.300 0.164 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.456 178.218 175.900 -0.230 0.000 1.155 195 Y CA 1.080 59.255 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 -1.164 114.382 115.700 -0.257 0.000 2.603 196 S HA -0.095 4.375 4.470 0.000 0.000 0.220 196 S C 1.097 175.426 174.600 -0.451 0.000 0.967 196 S CA 0.191 57.895 58.200 -0.827 0.000 0.920 196 S CB -0.615 62.374 63.200 -0.351 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 0.991 120.150 119.300 -0.236 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.399 176.260 174.990 -0.214 0.000 1.409 197 C CA 0.156 59.006 59.018 -0.280 0.000 2.024 197 C CB -3.000 24.382 27.740 -0.596 0.000 1.286 197 C HN 2.154 nan 8.230 nan 0.000 0.746 198 A N -0.867 121.870 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.737 177.584 -0.086 0.000 1.484 198 A CA 1.437 53.410 52.037 -0.107 0.000 0.813 198 A CB -1.800 17.138 19.000 -0.103 0.000 1.009 198 A HN 1.997 nan 8.150 nan 0.000 0.545 199 I N 0.141 120.661 120.570 -0.083 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.389 177.508 176.117 0.004 0.000 1.111 199 I CA 2.505 63.792 61.300 -0.023 0.000 1.382 199 I CB -0.220 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 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.027 175.524 175.510 -0.021 0.000 1.151 200 N CA 0.394 53.447 53.050 0.005 0.000 0.867 200 N CB 0.360 38.863 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.080 124.874 122.820 -0.042 0.000 2.316 201 A HA 0.457 4.777 4.320 0.000 0.000 0.284 201 A C -2.164 175.386 177.584 -0.057 0.000 1.115 201 A CA -1.264 50.735 52.037 -0.064 0.000 0.812 201 A CB 0.179 19.123 19.000 -0.094 0.000 1.064 201 A HN -0.059 nan 8.150 nan 0.000 0.489 202 P HA 0.178 nan 4.420 nan 0.000 0.263 202 P C 0.453 177.721 177.300 -0.054 0.000 1.195 202 P CA 1.458 64.526 63.100 -0.052 0.000 0.762 202 P CB 0.916 32.581 31.700 -0.058 0.000 0.799 203 A N 3.918 126.714 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.816 178.376 177.584 -0.040 0.000 1.351 203 A CA 1.214 53.229 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.009 19.000 -0.038 0.000 1.076 203 A HN 0.712 nan 8.150 nan 0.000 0.729 204 N N -1.802 116.870 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.158 175.313 175.510 -0.066 0.000 1.072 204 N CA 1.350 54.368 53.050 -0.054 0.000 0.710 204 N CB -1.104 37.357 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.068 114.575 114.554 -0.079 0.000 2.881 205 T HA 0.407 4.757 4.350 0.000 0.000 0.290 205 T C -0.570 174.038 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.488 62.100 -0.093 0.000 0.978 205 T CB 2.101 70.925 68.868 -0.073 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.588 122.262 119.800 -0.211 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.680 174.949 176.000 -0.618 0.000 0.985 206 Q CA -0.677 54.881 55.803 -0.409 0.000 0.849 206 Q CB 1.494 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 3.070 122.500 119.800 -0.616 0.000 2.259 207 Q HA 0.570 4.910 4.340 0.000 0.000 0.249 207 Q C -1.579 173.874 176.000 -0.911 0.000 0.914 207 Q CA 0.144 55.603 55.803 -0.573 0.000 0.904 207 Q CB 0.613 29.148 28.738 -0.337 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.849 120.503 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.239 175.166 175.800 -0.659 0.000 1.069 208 F CA -0.863 56.721 58.000 -0.693 0.000 0.953 208 F CB 2.314 40.584 39.000 -1.217 0.000 1.322 208 F HN 0.557 nan 8.300 nan 0.000 0.479 209 E N 0.516 120.594 120.200 -0.203 0.000 2.363 209 E HA 0.309 4.659 4.350 0.000 0.000 0.281 209 E C -2.224 174.431 176.600 0.091 0.000 0.953 209 E CA -0.752 55.609 56.400 -0.065 0.000 0.778 209 E CB 1.962 31.613 29.700 -0.083 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.610 122.695 119.070 0.025 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.525 173.728 175.328 -0.125 0.000 1.004 210 H CA -0.324 55.683 56.048 -0.068 0.000 1.288 210 H CB 0.827 30.602 29.762 0.021 0.000 1.607 210 H HN 0.428 nan 8.280 nan 0.000 0.522 211 I N 5.484 125.724 120.570 -0.551 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.735 175.036 176.117 -0.576 0.000 1.001 211 I CA -0.986 60.055 61.300 -0.432 0.000 1.119 211 I CB 1.963 39.806 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.770 125.451 119.914 -0.388 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.499 175.554 176.094 -0.069 0.000 1.027 212 V CA -0.698 61.418 62.300 -0.307 0.000 0.855 212 V CB 1.638 33.226 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.754 124.535 119.800 -0.032 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.812 175.261 176.000 0.122 0.000 0.964 213 Q CA -0.447 55.384 55.803 0.047 0.000 0.900 213 Q CB 1.913 30.651 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.301 123.626 121.223 0.170 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.378 178.291 176.870 0.072 0.000 1.158 214 L CA -0.447 54.486 54.840 0.154 0.000 0.819 214 L CB 0.374 42.488 42.059 0.093 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.143 121.681 120.500 0.064 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.158 176.483 176.300 0.042 0.000 1.011 215 R CA 0.382 56.517 56.100 0.058 0.000 1.007 215 R CB -0.107 30.247 30.300 0.089 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.172 120.335 120.500 0.010 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.842 175.394 176.300 -0.108 0.000 0.998 216 R CA -1.014 55.067 56.100 -0.032 0.000 0.900 216 R CB 1.936 32.238 30.300 0.002 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.441 123.279 119.914 -0.126 0.000 2.715 217 V HA 0.244 4.364 4.120 0.000 0.000 0.299 217 V C 0.494 176.418 176.094 -0.284 0.000 1.054 217 V CA -0.046 62.129 62.300 -0.209 0.000 1.077 217 V CB 0.807 32.552 31.823 -0.131 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.869 125.777 121.223 -0.526 0.000 2.329 218 L HA 0.652 4.992 4.340 0.000 0.000 0.279 218 L C 0.223 176.888 176.870 -0.342 0.000 1.014 218 L CA -0.352 54.216 54.840 -0.453 0.000 0.814 218 L CB 2.244 43.972 42.059 -0.553 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.021 111.468 114.554 -0.108 0.000 2.930 219 T HA 0.409 4.759 4.350 0.000 0.000 0.290 219 T C 0.369 175.106 174.700 0.062 0.000 1.052 219 T CA 0.028 62.130 62.100 0.003 0.000 1.017 219 T CB 1.659 70.535 68.868 0.014 0.000 1.137 219 T HN 0.776 nan 8.240 nan 0.000 0.511 220 T N -1.743 112.859 114.554 0.081 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.344 175.097 174.700 0.088 0.000 0.759 220 T CA 0.317 62.463 62.100 0.076 0.000 1.899 220 T CB -2.739 66.167 68.868 0.063 0.000 1.822 220 T HN 1.778 nan 8.240 nan 0.000 0.778 221 A N 0.810 123.701 122.820 0.119 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.681 178.289 177.584 0.039 0.000 1.153 221 A CA -0.259 51.852 52.037 0.124 0.000 0.813 221 A CB 0.591 19.752 19.000 0.269 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.689 118.274 114.554 0.052 0.000 2.743 222 T HA 0.544 4.894 4.350 0.000 0.000 0.292 222 T C -0.212 174.508 174.700 0.032 0.000 0.972 222 T CA 0.283 62.396 62.100 0.022 0.000 0.967 222 T CB -0.036 68.858 68.868 0.042 0.000 0.926 222 T HN 0.451 nan 8.240 nan 0.000 0.459 223 I N 2.280 122.842 120.570 -0.014 0.000 2.608 223 I HA 0.351 4.521 4.170 0.000 0.000 0.295 223 I C 0.133 176.263 176.117 0.022 0.000 1.049 223 I CA -0.806 60.508 61.300 0.024 0.000 1.063 223 I CB 2.426 40.430 38.000 0.005 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.490 121.084 114.554 0.066 0.000 2.767 224 T HA 0.453 4.803 4.350 0.000 0.000 0.284 224 T C -0.642 174.114 174.700 0.094 0.000 0.973 224 T CA -0.360 61.780 62.100 0.066 0.000 0.996 224 T CB 0.952 69.864 68.868 0.073 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.529 126.816 121.223 0.106 0.000 2.356 225 L HA 0.662 5.002 4.340 0.000 0.000 0.277 225 L C -1.542 175.471 176.870 0.238 0.000 0.996 225 L CA -0.746 54.194 54.840 0.167 0.000 0.822 225 L CB 1.246 43.403 42.059 0.163 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.215 127.530 121.223 0.154 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.374 174.360 176.870 -0.227 0.000 0.998 226 L CA -1.718 53.116 54.840 -0.009 0.000 0.817 226 L CB 2.852 44.889 42.059 -0.036 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.249 nan 4.420 nan 0.000 0.276 227 P C -1.397 175.718 177.300 -0.309 0.000 1.244 227 P CA 0.018 62.727 63.100 -0.651 0.000 0.801 227 P CB 0.849 31.937 31.700 -1.020 0.000 1.006 228 D N -1.694 118.577 120.400 -0.214 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.852 175.396 176.300 -0.087 0.000 3.140 228 D CA 0.638 54.565 54.000 -0.122 0.000 2.729 228 D CB -1.170 39.570 40.800 -0.099 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.068 124.866 122.820 -0.036 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.140 178.697 177.584 -0.046 0.000 1.321 229 A CA -0.474 51.557 52.037 -0.009 0.000 0.804 229 A CB 0.424 19.507 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.106 121.269 120.200 -0.062 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.910 178.463 176.600 -0.078 0.000 0.998 230 E CA 1.438 57.818 56.400 -0.032 0.000 0.806 230 E CB 0.001 29.700 29.700 -0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.294 120.635 120.500 -0.265 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.600 176.294 176.300 -1.010 0.000 1.131 231 R CA 1.102 56.885 56.100 -0.529 0.000 0.982 231 R CB 0.014 29.810 30.300 -0.840 0.000 0.868 231 R HN 0.138 nan 8.270 nan 0.000 0.453 232 F N -0.860 118.934 119.950 -0.259 0.000 2.908 232 F HA 0.296 4.823 4.527 0.000 0.000 0.328 232 F C 0.669 176.331 175.800 -0.230 0.000 1.211 232 F CA -0.576 57.257 58.000 -0.279 0.000 1.291 232 F CB 1.374 40.352 39.000 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.505 233 S N 0.053 115.595 115.700 -0.263 0.000 2.578 233 S HA 0.220 4.690 4.470 0.000 0.000 0.231 233 S C -0.130 174.407 174.600 -0.104 0.000 0.994 233 S CA -0.246 57.885 58.200 -0.115 0.000 0.956 233 S CB -0.135 63.062 63.200 -0.005 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.173 120.080 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.339 172.371 175.800 -0.150 0.000 1.057 234 F CA -3.688 54.249 58.000 -0.105 0.000 0.957 234 F CB -0.486 38.477 39.000 -0.060 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 -1.078 176.322 177.300 0.166 0.000 1.193 235 P CA 0.012 63.122 63.100 0.016 0.000 0.763 235 P CB 0.508 32.280 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 0.640 4.980 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 -1.110 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 4.077 123.985 119.914 -0.010 0.000 2.378 237 V HA 0.477 4.597 4.120 0.000 0.000 0.288 237 V C -0.318 175.608 176.094 -0.280 0.000 1.016 237 V CA -0.450 61.796 62.300 -0.089 0.000 0.840 237 V CB 1.358 33.172 31.823 -0.014 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 3.920 124.119 120.570 -0.619 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.151 175.955 176.117 -0.521 0.000 1.025 238 I CA -0.692 60.159 61.300 -0.748 0.000 1.086 238 I CB 2.134 39.237 38.000 -1.494 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.994 120.605 118.700 -0.149 0.000 2.525 239 N HA 0.211 4.951 4.740 0.000 0.000 0.271 239 N C -0.326 175.391 175.510 0.345 0.000 1.194 239 N CA -0.423 52.670 53.050 0.072 0.000 0.964 239 N CB 0.767 39.315 38.487 0.101 0.000 1.126 239 N HN 0.666 nan 8.380 nan 0.000 0.452 240 S N 0.606 116.510 115.700 0.340 0.000 2.600 240 S HA 0.226 4.696 4.470 0.000 0.000 0.265 240 S C 1.376 176.237 174.600 0.435 0.000 1.325 240 S CA -0.485 57.962 58.200 0.412 0.000 1.002 240 S CB 1.169 64.470 63.200 0.169 0.000 0.921 240 S HN 0.669 nan 8.310 nan 0.000 0.554 241 A N 1.326 124.407 122.820 0.435 0.000 1.948 241 A HA -0.179 4.141 4.320 0.000 0.000 0.220 241 A C 1.717 179.366 177.584 0.109 0.000 1.177 241 A CA 1.882 54.035 52.037 0.194 0.000 0.636 241 A CB -1.107 17.960 19.000 0.111 0.000 0.815 241 A HN 0.980 nan 8.150 nan 0.000 0.449 242 D N -2.273 118.201 120.400 0.124 0.000 2.340 242 D HA 0.255 4.895 4.640 0.000 0.000 0.220 242 D C 1.213 177.563 176.300 0.083 0.000 1.039 242 D CA 0.937 54.987 54.000 0.084 0.000 0.866 242 D CB -0.721 40.126 40.800 0.078 0.000 0.913 242 D HN 0.824 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 -0.358 3.602 3.960 0.000 0.000 0.267 243 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 243 G C 1.203 176.149 174.900 0.077 0.000 0.975 243 G CA 0.645 45.800 45.100 0.091 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.553 121.316 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.361 178.985 177.584 0.066 0.000 1.156 244 A CA 2.534 54.613 52.037 0.069 0.000 0.683 244 A CB 0.104 19.147 19.000 0.071 0.000 0.808 244 A HN 1.454 nan 8.150 nan 0.000 0.455 245 T N -2.366 112.232 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.268 173.460 174.700 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 0.062 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.600 115.171 114.554 0.029 0.000 2.876 246 T HA 0.752 5.102 4.350 0.000 0.000 0.289 246 T C -0.873 173.856 174.700 0.047 0.000 1.014 246 T CA -0.896 61.207 62.100 0.005 0.000 0.986 246 T CB 1.190 70.039 68.868 -0.032 0.000 1.021 246 T HN 0.748 nan 8.240 nan 0.000 0.458 247 W N 1.813 123.008 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.719 174.863 176.519 0.104 0.000 1.100 247 W CA -1.806 55.483 57.345 -0.092 0.000 1.195 247 W CB 0.539 29.855 29.460 -0.240 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.563 123.037 120.300 0.290 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.768 174.385 175.900 0.422 0.000 1.014 248 Y CA -2.659 55.566 58.100 0.210 0.000 1.111 248 Y CB 0.965 39.543 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.093 126.837 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.064 174.357 175.800 -0.632 0.000 1.125 249 F CA -1.297 56.508 58.000 -0.324 0.000 0.989 249 F CB 0.933 39.724 39.000 -0.348 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.720 125.943 118.700 -0.795 0.000 2.841 250 N HA 0.418 5.158 4.740 0.000 0.000 0.257 250 N C -3.083 171.929 175.510 -0.830 0.000 1.396 250 N CA -2.251 50.235 53.050 -0.940 0.000 0.823 250 N CB 0.947 38.799 38.487 -1.059 0.000 1.162 250 N HN 0.122 nan 8.380 nan 0.000 0.503 251 P HA 0.083 nan 4.420 nan 0.000 0.271 251 P C -0.855 176.285 177.300 -0.266 0.000 1.218 251 P CA -0.290 62.428 63.100 -0.638 0.000 0.780 251 P CB 1.440 32.712 31.700 -0.714 0.000 0.901 252 V N 4.263 124.126 119.914 -0.085 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.927 175.213 176.094 0.077 0.000 1.042 252 V CA -0.953 61.361 62.300 0.023 0.000 0.872 252 V CB 1.333 33.211 31.823 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.270 127.872 120.570 0.054 0.000 2.385 253 I HA 0.502 4.672 4.170 0.000 0.000 0.294 253 I C -0.233 175.927 176.117 0.072 0.000 0.988 253 I CA -0.320 61.017 61.300 0.062 0.000 1.265 253 I CB 1.333 39.351 38.000 0.030 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.459 126.729 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.191 177.096 176.870 0.058 0.000 1.012 254 L CA -0.784 54.098 54.840 0.069 0.000 0.820 254 L CB 1.296 43.396 42.059 0.068 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.068 121.598 120.500 0.050 0.000 2.491 255 R HA 0.366 4.706 4.340 0.000 0.000 0.283 255 R C -2.442 173.914 176.300 0.093 0.000 1.072 255 R CA -1.254 54.872 56.100 0.043 0.000 1.048 255 R CB -0.479 29.847 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.002 nan 4.420 nan 0.000 0.271 256 P C -1.173 176.264 177.300 0.228 0.000 1.220 256 P CA -0.197 63.026 63.100 0.205 0.000 0.768 256 P CB 0.815 32.617 31.700 0.169 0.000 0.848 257 N N 3.389 122.224 118.700 0.225 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.024 175.636 175.510 0.171 0.000 1.083 257 N CA -0.262 52.890 53.050 0.170 0.000 0.951 257 N CB 0.044 38.601 38.487 0.118 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.986 119.764 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.133 174.456 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.254 37.270 38.487 0.062 0.000 0.930 258 N HN 0.289 nan 8.380 nan 0.000 0.543 259 V N 0.592 120.605 119.914 0.165 0.000 2.585 259 V HA 0.032 4.152 4.120 0.000 0.000 0.296 259 V C 0.857 177.006 176.094 0.091 0.000 1.035 259 V CA 0.556 62.969 62.300 0.188 0.000 1.084 259 V CB 0.907 32.869 31.823 0.231 0.000 0.953 259 V HN 0.163 nan 8.190 nan 0.000 0.483 260 E N 3.537 123.800 120.200 0.105 0.000 2.281 260 E HA 0.461 4.811 4.350 0.000 0.000 0.266 260 E C -1.559 175.065 176.600 0.040 0.000 0.893 260 E CA -0.539 55.892 56.400 0.053 0.000 0.798 260 E CB 2.466 32.183 29.700 0.029 0.000 1.245 260 E HN 0.423 nan 8.360 nan 0.000 0.410 261 V N 3.108 123.038 119.914 0.026 0.000 2.398 261 V HA 0.301 4.421 4.120 0.000 0.000 0.286 261 V C -0.263 175.743 176.094 -0.146 0.000 1.026 261 V CA -0.551 61.703 62.300 -0.076 0.000 0.868 261 V CB 1.566 33.364 31.823 -0.040 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.923 123.947 120.200 -0.292 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.640 174.690 176.600 -0.450 0.000 0.883 262 E CA -0.492 55.767 56.400 -0.236 0.000 0.761 262 E CB 2.330 31.960 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.027 122.945 119.950 -0.053 0.000 2.361 263 F HA 0.330 4.857 4.527 0.000 0.000 0.364 263 F C -0.468 175.364 175.800 0.055 0.000 1.117 263 F CA -0.731 57.218 58.000 -0.085 0.000 1.071 263 F CB 0.539 39.374 39.000 -0.275 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.108 125.461 121.223 0.216 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.272 264 L C -0.971 176.027 176.870 0.214 0.000 1.020 264 L CA -0.888 54.053 54.840 0.168 0.000 0.812 264 L CB 1.643 43.749 42.059 0.079 0.000 1.264 264 L HN 0.430 nan 8.230 nan 0.000 0.439 265 L N 2.804 124.113 121.223 0.143 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.434 176.474 176.870 0.064 0.000 0.980 265 L CA -0.026 54.881 54.840 0.112 0.000 0.836 265 L CB 0.976 43.099 42.059 0.107 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.237 122.964 118.700 0.046 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 0.020 0.000 1.048 266 N CA 1.338 54.403 53.050 0.024 0.000 0.714 266 N CB -1.254 37.243 38.487 0.016 0.000 0.959 266 N HN 1.299 nan 8.380 nan 0.000 0.544 267 G N -1.695 107.120 108.800 0.025 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.141 174.768 174.900 0.015 0.000 0.988 267 G CA 0.499 45.607 45.100 0.013 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.187 120.003 119.800 0.027 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.638 176.662 176.000 0.040 0.000 0.917 268 Q CA -0.619 55.200 55.803 0.026 0.000 0.919 268 Q CB 1.544 30.297 28.738 0.026 0.000 1.237 268 Q HN 0.496 nan 8.270 nan 0.000 0.434 269 I N 3.530 124.115 120.570 0.025 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.044 177.186 176.117 0.042 0.000 1.106 269 I CA -0.026 61.292 61.300 0.029 0.000 1.402 269 I CB 0.445 38.444 38.000 -0.002 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.947 125.567 120.570 0.084 0.000 3.039 270 I HA 0.110 4.280 4.170 0.000 0.000 0.270 270 I C 0.427 176.576 176.117 0.053 0.000 1.150 270 I CA 0.667 62.017 61.300 0.084 0.000 1.448 270 I CB -0.608 37.477 38.000 0.141 0.000 1.197 270 I HN 0.551 nan 8.210 nan 0.000 0.450 271 N N -0.425 118.328 118.700 0.089 0.000 2.235 271 N HA 0.433 5.173 4.740 0.000 0.000 0.293 271 N C -0.716 174.772 175.510 -0.036 0.000 1.083 271 N CA -0.196 52.848 53.050 -0.010 0.000 0.801 271 N CB 2.643 41.177 38.487 0.077 0.000 1.559 271 N HN -0.123 nan 8.380 nan 0.000 0.472 272 T N 1.033 115.390 114.554 -0.327 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.992 172.384 174.700 -0.540 0.000 1.064 272 T CA -0.373 61.570 62.100 -0.261 0.000 1.008 272 T CB 0.368 69.154 68.868 -0.137 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.487 122.809 120.300 0.037 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.053 175.818 175.900 -0.047 0.000 0.979 273 Y CA -1.021 57.079 58.100 0.000 0.000 1.080 273 Y CB 2.285 40.760 38.460 0.025 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.308 122.147 119.800 0.064 0.000 2.372 274 Q HA 0.613 4.953 4.340 0.000 0.000 0.259 274 Q C 0.126 176.080 176.000 -0.076 0.000 0.993 274 Q CA 0.110 55.911 55.803 -0.003 0.000 0.854 274 Q CB 1.529 30.263 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.150 125.869 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.117 177.300 177.584 -0.667 0.000 1.495 275 A CA 1.325 53.115 52.037 -0.412 0.000 0.787 275 A CB -1.363 17.550 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.350 119.814 120.500 -0.559 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.684 175.310 176.300 -0.509 0.000 1.010 276 R CA -0.445 55.409 56.100 -0.410 0.000 0.871 276 R CB 0.188 30.413 30.300 -0.126 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.113 123.068 119.950 0.009 0.000 2.397 277 F HA 0.663 5.190 4.527 0.000 0.000 0.331 277 F C 1.413 177.203 175.800 -0.017 0.000 1.090 277 F CA 0.490 58.487 58.000 -0.005 0.000 1.065 277 F CB 2.056 41.060 39.000 0.006 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.932 109.831 108.800 0.166 0.000 2.358 278 G HA2 -0.076 3.884 3.960 0.000 0.000 0.198 278 G HA3 -0.076 3.884 3.960 0.000 0.000 0.198 278 G C -1.059 173.853 174.900 0.019 0.000 1.220 278 G CA -0.921 44.224 45.100 0.076 0.000 1.187 278 G HN 0.613 nan 8.290 nan 0.000 0.544 279 T N 1.875 116.420 114.554 -0.014 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.415 175.039 174.700 -0.127 0.000 0.957 279 T CA 0.479 62.551 62.100 -0.046 0.000 1.002 279 T CB 0.457 69.314 68.868 -0.019 0.000 0.919 279 T HN 1.078 nan 8.240 nan 0.000 0.468 280 I N 0.335 120.781 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.243 174.702 176.117 -0.287 0.000 1.101 280 I CA -1.489 59.565 61.300 -0.409 0.000 1.031 280 I CB 1.884 39.334 38.000 -0.917 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.609 124.057 120.570 -0.203 0.000 2.377 281 I HA 0.560 4.730 4.170 0.000 0.000 0.293 281 I C 0.266 176.296 176.117 -0.144 0.000 0.987 281 I CA -0.620 60.615 61.300 -0.109 0.000 1.185 281 I CB 1.468 39.464 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.958 129.590 122.820 -0.314 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.001 178.569 177.584 -0.027 0.000 1.309 282 A CA -0.731 51.006 52.037 -0.500 0.000 0.839 282 A CB 0.475 18.579 19.000 -1.493 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.819 122.353 120.500 0.056 0.000 2.240 283 R HA 0.127 4.467 4.340 0.000 0.000 0.203 283 R C 0.140 176.531 176.300 0.151 0.000 1.011 283 R CA 1.179 57.340 56.100 0.101 0.000 1.007 283 R CB 0.143 30.484 30.300 0.068 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.071 118.780 118.700 0.253 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.832 173.865 175.510 0.311 0.000 1.146 284 N CA -0.762 52.396 53.050 0.181 0.000 0.974 284 N CB 0.958 39.506 38.487 0.101 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.470 121.471 119.950 0.086 0.000 2.678 285 F HA 0.502 5.029 4.527 0.000 0.000 0.308 285 F C -0.876 174.993 175.800 0.115 0.000 1.118 285 F CA -0.828 57.252 58.000 0.133 0.000 0.959 285 F CB 1.051 40.206 39.000 0.260 0.000 1.305 285 F HN 0.145 nan 8.300 nan 0.000 0.443 286 D N -1.105 119.381 120.400 0.143 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.309 176.103 176.300 0.188 0.000 1.159 286 D CA -0.043 53.988 54.000 0.052 0.000 0.828 286 D CB 0.900 41.714 40.800 0.023 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.319 115.082 114.554 0.348 0.000 2.982 287 T HA 0.526 4.876 4.350 0.000 0.000 0.321 287 T C -0.830 174.025 174.700 0.258 0.000 1.229 287 T CA -0.575 61.675 62.100 0.251 0.000 1.044 287 T CB 1.945 70.877 68.868 0.106 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.176 122.808 120.570 0.102 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.066 175.939 176.117 -0.187 0.000 1.014 288 I CA -0.883 60.331 61.300 -0.143 0.000 1.093 288 I CB 2.023 39.961 38.000 -0.104 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.554 126.907 120.500 -0.245 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.073 174.155 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.350 31.577 30.300 -0.121 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.899 124.118 121.223 -0.007 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.400 176.631 176.870 0.268 0.000 1.022 290 L CA -0.199 54.716 54.840 0.126 0.000 0.814 290 L CB 1.985 44.155 42.059 0.185 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.647 119.492 115.700 0.241 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.763 174.041 174.600 0.338 0.000 1.091 291 S CA -0.554 57.751 58.200 0.175 0.000 1.057 291 S CB 1.142 64.368 63.200 0.042 0.000 1.031 291 S HN 0.434 nan 8.310 nan 0.000 0.485 292 F N -0.130 119.893 119.950 0.121 0.000 2.693 292 F HA 0.721 5.248 4.527 0.000 0.000 0.309 292 F C -1.062 174.863 175.800 0.208 0.000 1.129 292 F CA -1.210 56.881 58.000 0.153 0.000 0.948 292 F CB 1.154 40.255 39.000 0.167 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.469 121.430 119.800 0.269 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.935 174.228 176.000 0.272 0.000 1.099 293 Q CA -1.346 54.548 55.803 0.152 0.000 0.806 293 Q CB 3.351 32.108 28.738 0.032 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.533 122.886 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.346 175.558 176.870 0.056 0.000 1.013 294 L CA -0.144 54.820 54.840 0.206 0.000 0.819 294 L CB 1.343 43.587 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.364 124.985 119.600 0.035 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.409 175.863 176.300 -0.046 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.010 0.000 0.941 295 M CB 1.154 33.759 32.600 0.007 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.831 126.281 120.500 -0.083 0.000 2.502 296 R HA 0.205 4.545 4.340 0.000 0.000 0.292 296 R C -2.394 173.860 176.300 -0.076 0.000 0.998 296 R CA -0.908 55.112 56.100 -0.134 0.000 1.056 296 R CB 0.150 30.374 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 0.008 0.000 1.199 297 P CA -0.897 62.199 63.100 -0.007 0.000 0.763 297 P CB 0.643 32.361 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.169 177.146 177.300 0.026 0.000 1.150 298 P CA 1.380 64.489 63.100 0.015 0.000 0.800 298 P CB 0.507 32.215 31.700 0.012 0.000 0.787 299 N N 0.300 119.019 118.700 0.031 0.000 2.346 299 N HA 0.400 5.140 4.740 0.000 0.000 0.289 299 N C -0.524 175.014 175.510 0.047 0.000 1.027 299 N CA -0.278 52.793 53.050 0.036 0.000 0.864 299 N CB 1.896 40.400 38.487 0.029 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.958 120.589 119.600 0.053 0.000 2.327 300 M HA 0.258 4.738 4.480 0.000 0.000 0.298 300 M C 0.353 176.679 176.300 0.042 0.000 1.065 300 M CA -0.823 54.516 55.300 0.064 0.000 0.916 300 M CB 2.229 34.890 32.600 0.100 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.715 113.858 114.554 0.031 0.000 2.813 301 T HA 0.239 4.589 4.350 0.000 0.000 0.297 301 T C -2.111 172.593 174.700 0.006 0.000 1.036 301 T CA -1.187 60.922 62.100 0.014 0.000 1.044 301 T CB 0.279 69.150 68.868 0.006 0.000 0.993 301 T HN 0.360 nan 8.240 nan 0.000 0.535 302 P HA -0.137 nan 4.420 nan 0.000 0.216 302 P C 1.761 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.812 64.905 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.012 0.000 0.791 303 A N -0.929 121.863 122.820 -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 2.004 53.989 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 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.464 119.399 119.914 -0.085 0.000 2.346 304 V HA -0.143 3.977 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 1.625 63.871 62.300 -0.088 0.000 1.029 304 V CB -1.248 30.602 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.374 123.188 122.820 -0.009 0.000 1.948 305 A HA -0.214 4.106 4.320 0.000 0.000 0.220 305 A C 2.368 179.932 177.584 -0.032 0.000 1.177 305 A CA 2.253 54.311 52.037 0.035 0.000 0.636 305 A CB -0.797 18.226 19.000 0.039 0.000 0.815 305 A HN 0.609 nan 8.150 nan 0.000 0.449 306 A N -0.622 122.139 122.820 -0.100 0.000 2.070 306 A HA 0.054 4.374 4.320 0.000 0.000 0.220 306 A C 2.024 179.485 177.584 -0.206 0.000 1.159 306 A CA 1.379 53.347 52.037 -0.114 0.000 0.656 306 A CB -0.493 18.439 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.403 118.537 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.061 176.557 176.870 -0.623 0.000 1.104 307 L CA 0.360 54.740 54.840 -0.768 0.000 0.804 307 L CB -0.104 41.101 42.059 -1.423 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.488 121.476 119.950 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 0.120 0.000 1.150 308 F CA -2.258 55.793 58.000 0.084 0.000 1.220 308 F CB 0.205 39.223 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 -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.190 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 -0.806 118.034 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.476 176.140 175.510 0.258 0.000 1.050 310 N CA 0.369 53.551 53.050 0.220 0.000 0.906 310 N CB 0.042 38.611 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 0.212 0.000 2.454 311 A HA 0.416 4.736 4.320 0.000 0.000 0.302 311 A C -0.698 176.783 177.584 -0.171 0.000 1.079 311 A CA -0.753 51.317 52.037 0.055 0.000 0.731 311 A CB 1.196 20.204 19.000 0.015 0.000 1.299 311 A HN 0.035 nan 8.150 nan 0.000 0.413 312 Q N 1.263 120.722 119.800 -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 -1.145 54.184 55.803 -0.790 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 0.038 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.004 0.000 1.216 313 P CA 0.355 63.383 63.100 -0.119 0.000 0.771 313 P CB 0.321 32.027 31.700 0.011 0.000 0.864 314 F N 1.524 121.597 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.511 175.800 0.222 0.000 1.122 314 F CA -0.403 57.746 58.000 0.249 0.000 1.139 314 F CB 1.075 40.280 39.000 0.342 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.466 121.794 120.200 0.213 0.000 2.431 315 E HA 0.048 4.398 4.350 0.000 0.000 0.200 315 E C -0.109 176.029 176.600 -0.771 0.000 0.995 315 E CA 0.275 56.574 56.400 -0.170 0.000 0.915 315 E CB 0.477 30.070 29.700 -0.179 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.486 119.386 119.070 -0.284 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.847 174.357 175.328 -0.206 0.000 1.019 316 H CA -0.435 55.380 56.048 -0.387 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 1.224 120.225 119.070 -0.114 0.000 2.690 317 H HA 0.371 4.927 4.556 0.000 0.000 0.289 317 H C 0.252 175.648 175.328 0.113 0.000 1.089 317 H CA -0.831 55.152 56.048 -0.108 0.000 1.299 317 H CB 0.869 30.309 29.762 -0.537 0.000 1.405 317 H HN 0.672 nan 8.280 nan 0.000 0.463 318 A N 3.909 126.927 122.820 0.329 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.151 177.908 177.584 0.289 0.000 1.056 318 A CA 0.290 52.466 52.037 0.232 0.000 0.757 318 A CB -0.082 18.926 19.000 0.014 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.016 116.711 114.554 0.235 0.000 2.916 319 T HA 0.570 4.920 4.350 0.000 0.000 0.298 319 T C -0.389 174.414 174.700 0.172 0.000 1.031 319 T CA -0.176 62.079 62.100 0.259 0.000 0.993 319 T CB 1.438 70.486 68.868 0.300 0.000 1.045 319 T HN 1.355 nan 8.240 nan 0.000 0.454 320 V N 0.041 120.050 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.024 176.101 176.094 0.050 0.000 1.072 320 V CA -0.597 61.789 62.300 0.143 0.000 0.937 320 V CB 1.601 33.592 31.823 0.280 0.000 1.013 320 V HN 1.128 nan 8.190 nan 0.000 0.430 321 G N 1.945 110.683 108.800 -0.103 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 -1.897 172.772 174.900 -0.385 0.000 1.420 321 G CA -0.921 43.999 45.100 -0.299 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.514 120.478 121.223 -0.384 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.667 176.138 176.870 -0.108 0.000 0.995 322 L CA -0.809 53.885 54.840 -0.242 0.000 0.821 322 L CB 2.931 44.820 42.059 -0.284 0.000 1.383 322 L HN 0.532 nan 8.230 nan 0.000 0.410 323 T N 2.692 117.223 114.554 -0.039 0.000 2.879 323 T HA 0.601 4.951 4.350 0.000 0.000 0.290 323 T C -1.133 173.604 174.700 0.062 0.000 0.993 323 T CA -0.343 61.765 62.100 0.013 0.000 0.975 323 T CB 1.778 70.648 68.868 0.004 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.918 125.197 121.223 0.094 0.000 2.381 324 L HA 0.706 5.046 4.340 0.000 0.000 0.274 324 L C -1.027 175.950 176.870 0.178 0.000 0.988 324 L CA -0.671 54.253 54.840 0.140 0.000 0.824 324 L CB 1.160 43.311 42.059 0.153 0.000 1.263 324 L HN 0.530 nan 8.230 nan 0.000 0.410 325 R N 5.948 126.550 120.500 0.171 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.149 175.257 176.300 0.177 0.000 0.968 325 R CA -0.753 55.455 56.100 0.180 0.000 0.872 325 R CB 2.271 32.650 30.300 0.132 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.797 124.487 120.570 0.200 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.233 177.426 176.117 0.126 0.000 1.098 326 I CA -0.137 61.265 61.300 0.170 0.000 1.277 326 I CB 0.869 38.977 38.000 0.180 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.737 124.015 120.200 0.129 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.601 177.324 176.600 0.204 0.000 0.987 327 E CA 0.857 57.354 56.400 0.162 0.000 0.799 327 E CB 0.077 29.871 29.700 0.155 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.197 114.604 115.700 0.167 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.799 173.892 174.600 0.152 0.000 1.149 328 S CA -0.392 57.919 58.200 0.184 0.000 0.837 328 S CB 2.638 65.942 63.200 0.173 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.509 123.434 122.820 0.175 0.000 2.566 329 A HA 0.747 5.067 4.320 0.000 0.000 0.290 329 A C -1.707 175.998 177.584 0.201 0.000 1.071 329 A CA -0.696 51.422 52.037 0.136 0.000 0.658 329 A CB 0.794 19.831 19.000 0.063 0.000 1.285 329 A HN 1.347 nan 8.150 nan 0.000 0.427 330 V N -0.263 119.738 119.914 0.145 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.348 175.805 176.094 0.098 0.000 1.045 330 V CA -0.465 61.967 62.300 0.220 0.000 0.905 330 V CB 1.368 33.289 31.823 0.164 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.904 122.307 119.300 0.173 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.363 176.491 174.990 0.230 0.000 1.191 331 C CA -0.355 58.681 59.018 0.031 0.000 1.517 331 C CB 1.727 29.323 27.740 -0.240 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.169 121.448 120.200 0.133 0.000 2.358 332 E HA 0.043 4.393 4.350 0.000 0.000 0.195 332 E C 0.303 177.028 176.600 0.207 0.000 1.010 332 E CA 0.585 57.095 56.400 0.184 0.000 0.856 332 E CB 0.358 30.098 29.700 0.068 0.000 0.795 332 E HN 0.681 nan 8.360 nan 0.000 0.504 333 S N 0.159 115.909 115.700 0.084 0.000 2.537 333 S HA 0.283 4.753 4.470 0.000 0.000 0.301 333 S C -0.374 174.172 174.600 -0.089 0.000 1.092 333 S CA -0.928 57.277 58.200 0.007 0.000 1.048 333 S CB 1.940 65.139 63.200 -0.001 0.000 1.053 333 S HN 0.167 nan 8.310 nan 0.000 0.501 334 V N 1.903 121.712 119.914 -0.175 0.000 2.843 334 V HA 0.544 4.664 4.120 0.000 0.000 0.305 334 V C -0.402 175.794 176.094 0.169 0.000 1.065 334 V CA -0.018 62.192 62.300 -0.149 0.000 1.116 334 V CB -0.436 31.342 31.823 -0.075 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.484 123.902 121.223 0.325 0.000 2.479 335 L HA 0.825 5.165 4.340 0.000 0.000 0.255 335 L C 0.170 177.165 176.870 0.208 0.000 1.026 335 L CA -0.744 54.243 54.840 0.244 0.000 0.842 335 L CB 2.084 44.094 42.059 -0.081 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.613 123.186 122.820 -0.412 0.000 2.322 336 A HA 0.637 4.957 4.320 0.000 0.000 0.269 336 A C -0.981 176.463 177.584 -0.233 0.000 1.094 336 A CA -0.079 51.639 52.037 -0.533 0.000 0.807 336 A CB 0.474 18.676 19.000 -1.331 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.012 119.322 120.400 -0.109 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.166 176.416 176.300 -0.084 0.000 1.234 337 D CA 0.160 54.152 54.000 -0.013 0.000 0.989 337 D CB 0.971 41.916 40.800 0.240 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.679 122.090 122.820 -0.086 0.000 2.251 338 A HA 0.291 4.611 4.320 0.000 0.000 0.209 338 A C 1.259 178.822 177.584 -0.035 0.000 1.187 338 A CA 0.720 52.693 52.037 -0.107 0.000 0.823 338 A CB -0.336 18.536 19.000 -0.214 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.841 114.860 115.700 0.002 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.444 175.021 174.600 -0.037 0.000 1.083 339 S CA -0.328 57.888 58.200 0.026 0.000 0.873 339 S CB 0.219 63.480 63.200 0.101 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.959 122.117 120.200 -0.070 0.000 2.354 340 E HA 0.163 4.513 4.350 0.000 0.000 0.269 340 E C 0.438 176.923 176.600 -0.192 0.000 1.036 340 E CA 0.173 56.492 56.400 -0.136 0.000 0.876 340 E CB 0.777 30.386 29.700 -0.152 0.000 1.009 340 E HN 0.359 nan 8.360 nan 0.000 0.416 341 T N -0.135 114.289 114.554 -0.218 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.398 175.907 174.700 -0.317 0.000 1.074 341 T CA -0.126 61.840 62.100 -0.222 0.000 0.988 341 T CB 0.052 68.823 68.868 -0.161 0.000 0.988 341 T HN 0.224 nan 8.240 nan 0.000 0.530 342 M N 1.203 120.510 119.600 -0.487 0.000 2.082 342 M HA 0.046 4.526 4.480 0.000 0.000 0.258 342 M C 1.967 177.820 176.300 -0.745 0.000 1.071 342 M CA 1.469 56.318 55.300 -0.751 0.000 1.103 342 M CB -1.016 30.802 32.600 -1.302 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.022 120.780 121.223 -0.774 0.000 2.012 343 L HA -0.150 4.190 4.340 0.000 0.000 0.210 343 L C 2.337 179.114 176.870 -0.155 0.000 1.073 343 L CA 2.325 56.997 54.840 -0.280 0.000 0.748 343 L CB -1.142 40.806 42.059 -0.185 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.586 122.122 122.820 -0.186 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.124 179.651 177.584 -0.094 0.000 1.175 344 A CA 1.833 53.800 52.037 -0.117 0.000 0.628 344 A CB -0.783 18.147 19.000 -0.116 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.170 118.794 118.700 -0.126 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 1.725 54.725 53.050 -0.083 0.000 0.846 345 N CB -0.517 37.904 38.487 -0.111 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.397 121.297 119.914 -0.023 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.278 178.393 176.094 0.036 0.000 1.049 346 V CA 1.839 64.165 62.300 0.043 0.000 1.024 346 V CB -1.025 30.863 31.823 0.107 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.348 114.213 114.554 0.012 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.130 176.837 174.700 0.012 0.000 1.039 347 T CA 1.826 63.934 62.100 0.013 0.000 1.142 347 T CB -0.260 68.611 68.868 0.005 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.769 116.467 115.700 -0.003 0.000 2.368 348 S HA -0.054 4.416 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 0.680 58.873 58.200 -0.013 0.000 0.988 348 S CB -0.431 62.752 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.016 121.958 119.914 0.047 0.000 2.343 349 V HA -0.164 3.956 4.120 0.000 0.000 0.247 349 V C 2.430 178.629 176.094 0.175 0.000 1.051 349 V CA 1.637 64.016 62.300 0.132 0.000 1.036 349 V CB -0.595 31.326 31.823 0.165 0.000 0.654 349 V HN 0.366 nan 8.190 nan 0.000 0.451 350 R N -0.419 120.156 120.500 0.125 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.429 178.782 176.300 0.089 0.000 1.131 350 R CA 1.680 57.857 56.100 0.128 0.000 0.960 350 R CB -0.321 30.042 30.300 0.105 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.180 120.003 119.800 0.038 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 -0.047 0.000 0.975 351 Q CA 1.374 57.179 55.803 0.004 0.000 0.836 351 Q CB -0.035 28.697 28.738 -0.011 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.146 120.271 120.200 -0.126 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.660 177.014 176.600 -0.410 0.000 0.994 352 E CA 1.016 57.227 56.400 -0.314 0.000 0.801 352 E CB 0.052 29.459 29.700 -0.489 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.534 119.779 120.300 0.022 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.697 176.613 175.900 0.027 0.000 1.186 353 Y CA 0.006 58.121 58.100 0.025 0.000 1.266 353 Y CB 0.473 38.950 38.460 0.028 0.000 1.101 353 Y HN 0.123 nan 8.280 nan 0.000 0.517 354 A N 0.541 123.420 122.820 0.098 0.000 2.640 354 A HA -0.231 4.089 4.320 0.000 0.000 0.300 354 A C 0.116 177.759 177.584 0.098 0.000 1.499 354 A CA 0.208 52.293 52.037 0.079 0.000 0.759 354 A CB -2.321 16.717 19.000 0.064 0.000 1.048 354 A HN 0.321 nan 8.150 nan 0.000 0.450 355 I N 0.543 121.183 120.570 0.116 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.331 174.838 176.117 0.086 0.000 1.140 355 I CA -1.568 59.797 61.300 0.108 0.000 1.420 355 I CB -0.324 37.750 38.000 0.124 0.000 1.387 355 I HN 0.191 nan 8.210 nan 0.000 0.553 356 P HA 0.095 nan 4.420 nan 0.000 0.269 356 P C -0.344 177.000 177.300 0.073 0.000 1.215 356 P CA -0.418 62.720 63.100 0.063 0.000 0.780 356 P CB 0.466 32.198 31.700 0.052 0.000 0.898 357 V N 1.880 121.834 119.914 0.068 0.000 2.673 357 V HA 0.283 4.403 4.120 0.000 0.000 0.303 357 V C 1.259 177.394 176.094 0.069 0.000 1.046 357 V CA 0.906 63.253 62.300 0.078 0.000 1.126 357 V CB 0.109 31.971 31.823 0.065 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.518 113.366 108.800 0.081 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 -1.543 173.370 174.900 0.023 0.000 1.362 358 G CA -0.554 44.575 45.100 0.049 0.000 1.048 358 G HN 0.571 nan 8.290 nan 0.000 0.547 359 P HA 0.078 nan 4.420 nan 0.000 0.240 359 P C 1.230 178.490 177.300 -0.066 0.000 1.190 359 P CA 0.348 63.431 63.100 -0.029 0.000 0.781 359 P CB 0.576 32.256 31.700 -0.034 0.000 0.931 360 V N -0.963 118.871 119.914 -0.134 0.000 2.599 360 V HA 0.116 4.236 4.120 0.000 0.000 0.237 360 V C 1.289 177.268 176.094 -0.191 0.000 1.081 360 V CA 0.622 62.765 62.300 -0.262 0.000 1.107 360 V CB -0.793 30.703 31.823 -0.546 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.392 122.365 119.950 0.038 0.000 2.389 361 F HA 0.380 4.907 4.527 0.000 0.000 0.337 361 F C -1.675 174.146 175.800 0.034 0.000 1.112 361 F CA -2.343 55.682 58.000 0.041 0.000 1.192 361 F CB 0.295 39.332 39.000 0.061 0.000 1.185 361 F HN 0.078 nan 8.300 nan 0.000 0.552 362 P HA 0.115 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.681 177.300 0.126 0.000 1.230 362 P CA -1.397 61.782 63.100 0.133 0.000 0.788 362 P CB -0.084 31.668 31.700 0.087 0.000 0.949 363 P HA 0.014 nan 4.420 nan 0.000 0.262 363 P C 1.043 178.386 177.300 0.072 0.000 1.182 363 P CA 1.489 64.636 63.100 0.078 0.000 0.761 363 P CB -0.301 31.433 31.700 0.058 0.000 0.795 364 G N 3.821 112.664 108.800 0.071 0.000 2.155 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 364 G C 0.618 175.552 174.900 0.057 0.000 0.983 364 G CA 0.131 45.266 45.100 0.058 0.000 0.676 364 G HN 0.524 nan 8.290 nan 0.000 0.528 365 M N -0.787 118.850 119.600 0.062 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.513 176.862 176.300 0.082 0.000 0.487 365 M CA 0.884 56.198 55.300 0.024 0.000 0.553 365 M CB -2.557 30.029 32.600 -0.024 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.063 119.812 118.700 0.082 0.000 2.374 366 N HA -0.121 4.619 4.740 0.000 0.000 0.269 366 N C 1.103 176.683 175.510 0.117 0.000 1.310 366 N CA 0.500 53.608 53.050 0.097 0.000 0.877 366 N CB 0.224 38.748 38.487 0.062 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.214 125.508 121.300 -0.011 0.000 2.355 367 W HA -0.202 4.458 4.660 0.000 0.000 0.309 367 W C 1.402 177.916 176.519 -0.007 0.000 1.206 367 W CA 1.277 58.609 57.345 -0.022 0.000 1.284 367 W CB -0.281 29.173 29.460 -0.011 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.209 115.759 114.554 -0.008 0.000 2.665 368 T HA -0.241 4.109 4.350 0.000 0.000 0.268 368 T C 1.078 175.684 174.700 -0.157 0.000 1.035 368 T CA 2.177 64.233 62.100 -0.074 0.000 1.151 368 T CB -0.595 68.331 68.868 0.097 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.735 121.081 120.400 -0.090 0.000 2.117 369 D HA -0.018 4.622 4.640 0.000 0.000 0.197 369 D C 2.098 178.306 176.300 -0.153 0.000 0.987 369 D CA 0.554 54.509 54.000 -0.075 0.000 0.829 369 D CB -0.501 40.291 40.800 -0.013 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.092 121.159 121.223 -0.260 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.266 178.792 176.870 -0.574 0.000 1.071 370 L CA 0.867 55.493 54.840 -0.356 0.000 0.745 370 L CB -0.109 41.694 42.059 -0.427 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.831 119.167 120.570 -0.954 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.206 178.136 176.117 -0.312 0.000 1.160 371 I CA 1.531 62.336 61.300 -0.826 0.000 1.445 371 I CB -0.234 37.166 38.000 -1.000 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.264 115.685 114.554 -0.223 0.000 2.777 372 T HA -0.039 4.311 4.350 0.000 0.000 0.266 372 T C 0.906 175.587 174.700 -0.033 0.000 1.040 372 T CA 1.194 63.247 62.100 -0.079 0.000 1.141 372 T CB -0.191 68.651 68.868 -0.043 0.000 0.868 372 T HN 0.273 nan 8.240 nan 0.000 0.444 373 N N 0.840 119.520 118.700 -0.033 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.343 174.211 175.510 0.075 0.000 1.706 373 N CA -0.152 52.907 53.050 0.016 0.000 0.904 373 N CB 0.320 38.813 38.487 0.009 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.223 122.464 120.300 -0.097 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.914 176.776 175.900 -0.064 0.000 1.292 374 Y CA -0.643 57.398 58.100 -0.098 0.000 1.840 374 Y CB -0.009 38.376 38.460 -0.125 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.720 118.451 115.700 0.052 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.828 172.687 174.600 -0.143 0.000 1.342 375 S CA -1.197 56.972 58.200 -0.052 0.000 1.005 375 S CB 1.239 64.424 63.200 -0.027 0.000 0.909 375 S HN 0.393 nan 8.310 nan 0.000 0.555 376 P HA -0.078 nan 4.420 nan 0.000 0.215 376 P C 1.846 179.070 177.300 -0.126 0.000 1.153 376 P CA 1.384 64.388 63.100 -0.160 0.000 0.853 376 P CB -0.120 31.510 31.700 -0.116 0.000 0.788 377 S N -0.791 114.853 115.700 -0.094 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.539 174.600 -0.092 0.000 1.032 377 S CA 1.114 59.259 58.200 -0.091 0.000 1.005 377 S CB -0.542 62.602 63.200 -0.094 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.757 121.230 120.500 -0.046 0.000 2.096 378 R HA -0.084 4.256 4.340 0.000 0.000 0.235 378 R C 2.450 178.883 176.300 0.223 0.000 1.127 378 R CA 1.531 57.679 56.100 0.080 0.000 0.968 378 R CB -0.647 29.802 30.300 0.248 0.000 0.861 378 R HN 0.668 nan 8.270 nan 0.000 0.440 379 E N 1.017 121.237 120.200 0.034 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.119 177.720 176.600 0.001 0.000 0.985 379 E CA 1.334 57.703 56.400 -0.052 0.000 0.801 379 E CB 0.119 29.521 29.700 -0.496 0.000 0.750 379 E HN 0.177 nan 8.360 nan 0.000 0.452 380 D N 0.453 120.832 120.400 -0.034 0.000 2.117 380 D HA -0.138 4.502 4.640 0.000 0.000 0.197 380 D C 1.708 178.054 176.300 0.077 0.000 0.987 380 D CA 0.724 54.720 54.000 -0.007 0.000 0.829 380 D CB -0.400 40.377 40.800 -0.038 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.612 119.355 118.700 0.072 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.028 177.757 175.510 0.365 0.000 1.024 381 N CA 0.302 53.438 53.050 0.143 0.000 0.852 381 N CB -0.184 38.214 38.487 -0.148 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.493 122.950 121.223 0.390 0.000 2.046 382 L HA -0.210 4.130 4.340 0.000 0.000 0.208 382 L C 2.596 179.422 176.870 -0.073 0.000 1.077 382 L CA 1.439 56.336 54.840 0.095 0.000 0.747 382 L CB -0.383 41.641 42.059 -0.058 0.000 0.896 382 L HN 0.296 nan 8.230 nan 0.000 0.432 383 Q N -0.183 119.655 119.800 0.063 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.313 178.540 176.000 0.378 0.000 0.974 383 Q CA 1.560 57.473 55.803 0.184 0.000 0.840 383 Q CB -0.025 28.800 28.738 0.146 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.411 120.316 120.500 0.379 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.140 178.647 176.300 0.345 0.000 1.134 384 R CA 1.508 57.883 56.100 0.459 0.000 0.952 384 R CB -0.306 30.218 30.300 0.374 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.417 120.529 119.914 0.329 0.000 2.427 385 V HA -0.183 3.937 4.120 0.000 0.000 0.248 385 V C 1.958 178.301 176.094 0.416 0.000 1.051 385 V CA 1.670 64.164 62.300 0.323 0.000 1.048 385 V CB -0.365 31.662 31.823 0.340 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.177 119.887 119.950 0.190 0.000 2.163 386 F HA -0.171 4.356 4.527 0.000 0.000 0.297 386 F C 2.535 178.431 175.800 0.160 0.000 1.094 386 F CA 1.377 59.470 58.000 0.155 0.000 1.290 386 F CB -0.305 38.841 39.000 0.244 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.197 114.658 114.554 0.501 0.000 2.746 387 T HA -0.158 4.192 4.350 0.000 0.000 0.267 387 T C 2.026 176.839 174.700 0.189 0.000 1.039 387 T CA 1.151 63.498 62.100 0.413 0.000 1.142 387 T CB -0.508 68.647 68.868 0.479 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.642 121.651 119.914 0.157 0.000 2.358 388 V HA -0.137 3.983 4.120 0.000 0.000 0.246 388 V C 2.887 179.005 176.094 0.040 0.000 1.047 388 V CA 1.573 63.918 62.300 0.075 0.000 1.035 388 V CB -1.177 30.687 31.823 0.068 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.321 122.523 122.820 0.040 0.000 1.933 389 A HA -0.205 4.115 4.320 0.000 0.000 0.218 389 A C 2.462 179.985 177.584 -0.101 0.000 1.175 389 A CA 2.267 54.281 52.037 -0.038 0.000 0.628 389 A CB -0.626 18.325 19.000 -0.082 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 S N -0.380 115.234 115.700 -0.143 0.000 2.402 390 S HA -0.022 4.448 4.470 0.000 0.000 0.229 390 S C 1.731 176.301 174.600 -0.050 0.000 1.021 390 S CA 1.190 59.268 58.200 -0.204 0.000 0.974 390 S CB -0.394 62.559 63.200 -0.411 0.000 0.800 390 S HN 0.552 nan 8.310 nan 0.000 0.484 391 I N 1.168 121.749 120.570 0.020 0.000 2.286 391 I HA -0.134 4.036 4.170 0.000 0.000 0.245 391 I C 2.692 178.814 176.117 0.008 0.000 1.104 391 I CA 0.995 62.336 61.300 0.068 0.000 1.397 391 I CB -0.235 37.819 38.000 0.090 0.000 1.072 391 I HN 0.197 nan 8.210 nan 0.000 0.417 392 R N 0.880 121.370 120.500 -0.015 0.000 2.081 392 R HA -0.141 4.199 4.340 0.000 0.000 0.235 392 R C 2.154 178.433 176.300 -0.035 0.000 1.131 392 R CA 1.790 57.872 56.100 -0.030 0.000 0.960 392 R CB -0.125 30.156 30.300 -0.032 0.000 0.856 392 R HN 0.173 nan 8.270 nan 0.000 0.436 393 S N 0.468 116.138 115.700 -0.050 0.000 2.595 393 S HA -0.060 4.410 4.470 0.000 0.000 0.235 393 S C 1.506 176.082 174.600 -0.040 0.000 0.974 393 S CA 0.851 59.017 58.200 -0.056 0.000 0.942 393 S CB -0.037 63.110 63.200 -0.089 0.000 0.766 393 S HN 0.364 nan 8.310 nan 0.000 0.536 394 M N -0.068 119.516 119.600 -0.027 0.000 2.447 394 M HA 0.151 4.631 4.480 0.000 0.000 0.264 394 M C 1.348 177.635 176.300 -0.022 0.000 1.095 394 M CA 1.092 56.381 55.300 -0.019 0.000 1.125 394 M CB 0.019 32.611 32.600 -0.014 0.000 1.389 394 M HN 0.288 nan 8.290 nan 0.000 0.459 395 L N -2.109 119.101 121.223 -0.022 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.025 176.886 176.870 -0.014 0.000 1.048 395 L CA -0.148 54.683 54.840 -0.017 0.000 0.887 395 L CB 0.971 43.023 42.059 -0.013 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.358 121.261 119.914 -0.018 0.000 2.407 396 V HA 0.380 4.500 4.120 0.000 0.000 0.291 396 V C -0.361 175.720 176.094 -0.021 0.000 1.018 396 V CA -0.655 61.636 62.300 -0.014 0.000 0.842 396 V CB 1.752 33.568 31.823 -0.011 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.388 120.400 -0.020 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 397 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543