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_G 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 0.000 176.172 176.300 -0.214 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.244 0.000 0.988 1 M CB 0.000 32.296 32.600 -0.507 0.000 1.302 2 D N 1.483 121.764 120.400 -0.198 0.000 2.203 2 D HA -0.140 4.500 4.640 0.000 0.000 0.199 2 D C 1.651 177.986 176.300 0.058 0.000 0.997 2 D CA 2.104 56.062 54.000 -0.070 0.000 0.863 2 D CB -1.168 39.639 40.800 0.012 0.000 0.928 2 D HN 0.346 nan 8.370 nan 0.000 0.458 3 V N 0.669 120.606 119.914 0.039 0.000 2.217 3 V HA -0.328 3.792 4.120 0.000 0.000 0.248 3 V C 2.506 178.648 176.094 0.080 0.000 1.050 3 V CA 1.913 64.261 62.300 0.081 0.000 1.007 3 V CB -1.068 30.796 31.823 0.068 0.000 0.639 3 V HN 0.237 nan 8.190 nan 0.000 0.452 4 L N -0.526 120.718 121.223 0.034 0.000 2.077 4 L HA -0.321 4.019 4.340 0.000 0.000 0.231 4 L C 2.241 179.150 176.870 0.066 0.000 1.100 4 L CA 2.832 57.687 54.840 0.025 0.000 0.819 4 L CB -1.238 40.806 42.059 -0.025 0.000 0.913 4 L HN 0.530 nan 8.230 nan 0.000 0.446 5 Y N 0.408 120.690 120.300 -0.031 0.000 1.956 5 Y HA -0.399 4.151 4.550 0.000 0.000 0.258 5 Y C 2.769 178.702 175.900 0.055 0.000 1.152 5 Y CA 2.315 60.419 58.100 0.006 0.000 1.093 5 Y CB -1.163 37.301 38.460 0.006 0.000 0.945 5 Y HN 0.374 nan 8.280 nan 0.000 0.488 6 S N 0.826 116.504 115.700 -0.035 0.000 2.393 6 S HA -0.329 4.141 4.470 0.000 0.000 0.235 6 S C 2.047 176.584 174.600 -0.104 0.000 1.061 6 S CA 2.235 60.392 58.200 -0.073 0.000 1.129 6 S CB -1.135 62.119 63.200 0.090 0.000 1.011 6 S HN 0.568 nan 8.310 nan 0.000 0.436 7 L N 0.881 122.088 121.223 -0.026 0.000 2.230 7 L HA -0.245 4.095 4.340 0.000 0.000 0.217 7 L C 2.272 179.130 176.870 -0.020 0.000 1.090 7 L CA 1.197 56.046 54.840 0.014 0.000 0.771 7 L CB -0.885 41.208 42.059 0.057 0.000 0.892 7 L HN 0.272 nan 8.230 nan 0.000 0.438 8 S N -0.509 115.128 115.700 -0.106 0.000 2.357 8 S HA -0.057 4.413 4.470 0.000 0.000 0.209 8 S C 1.792 176.308 174.600 -0.139 0.000 1.023 8 S CA 0.358 58.490 58.200 -0.115 0.000 0.933 8 S CB -0.098 63.026 63.200 -0.126 0.000 0.897 8 S HN 0.160 nan 8.310 nan 0.000 0.529 9 K N 1.687 121.934 120.400 -0.254 0.000 2.366 9 K HA -0.090 4.230 4.320 0.000 0.000 0.202 9 K C 1.779 178.367 176.600 -0.021 0.000 1.045 9 K CA 1.474 57.692 56.287 -0.116 0.000 0.934 9 K CB -0.776 31.648 32.500 -0.127 0.000 0.746 9 K HN 0.270 nan 8.250 nan 0.000 0.470 10 T N 0.636 115.134 114.554 -0.093 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.591 176.231 174.700 -0.099 0.000 1.053 10 T CA 1.650 63.669 62.100 -0.135 0.000 1.158 10 T CB -0.173 68.643 68.868 -0.086 0.000 0.863 10 T HN 0.150 nan 8.240 nan 0.000 0.413 11 L N 0.792 121.975 121.223 -0.066 0.000 2.017 11 L HA -0.087 4.253 4.340 0.000 0.000 0.208 11 L C 2.716 179.538 176.870 -0.080 0.000 1.073 11 L CA 1.460 56.253 54.840 -0.077 0.000 0.745 11 L CB -0.634 41.408 42.059 -0.029 0.000 0.894 11 L HN 0.226 nan 8.230 nan 0.000 0.432 12 K N 0.811 121.178 120.400 -0.055 0.000 1.978 12 K HA -0.239 4.081 4.320 0.000 0.000 0.214 12 K C 1.451 178.029 176.600 -0.037 0.000 1.049 12 K CA 2.225 58.489 56.287 -0.040 0.000 0.939 12 K CB -0.208 32.277 32.500 -0.024 0.000 0.721 12 K HN 0.112 nan 8.250 nan 0.000 0.441 13 D N -0.238 120.154 120.400 -0.013 0.000 2.411 13 D HA -0.073 4.567 4.640 0.000 0.000 0.226 13 D C 0.822 177.091 176.300 -0.051 0.000 0.988 13 D CA 0.741 54.746 54.000 0.008 0.000 0.938 13 D CB 0.251 41.114 40.800 0.105 0.000 0.883 13 D HN 0.401 nan 8.370 nan 0.000 0.525 14 A N -0.284 122.476 122.820 -0.100 0.000 2.106 14 A HA 0.134 4.454 4.320 0.000 0.000 0.218 14 A C 1.920 179.415 177.584 -0.148 0.000 1.718 14 A CA 0.073 52.005 52.037 -0.175 0.000 0.768 14 A CB -0.244 18.593 19.000 -0.271 0.000 1.321 14 A HN 0.072 nan 8.150 nan 0.000 0.567 15 R N -0.046 120.377 120.500 -0.129 0.000 2.371 15 R HA -0.149 4.191 4.340 0.000 0.000 0.226 15 R C 0.409 176.668 176.300 -0.067 0.000 1.132 15 R CA 1.675 57.716 56.100 -0.098 0.000 1.027 15 R CB -0.143 30.114 30.300 -0.072 0.000 0.848 15 R HN 0.532 nan 8.270 nan 0.000 0.479 16 D N -0.618 119.745 120.400 -0.061 0.000 2.615 16 D HA -0.010 4.630 4.640 0.000 0.000 0.259 16 D C 1.048 177.326 176.300 -0.036 0.000 0.999 16 D CA 0.691 54.667 54.000 -0.039 0.000 0.938 16 D CB 0.112 40.896 40.800 -0.027 0.000 1.121 16 D HN 0.146 nan 8.370 nan 0.000 0.487 17 K N 0.427 120.800 120.400 -0.044 0.000 2.487 17 K HA 0.204 4.524 4.320 0.000 0.000 0.192 17 K C 0.337 176.914 176.600 -0.038 0.000 1.027 17 K CA 0.234 56.499 56.287 -0.036 0.000 1.054 17 K CB 0.760 33.239 32.500 -0.035 0.000 0.824 17 K HN 0.127 nan 8.250 nan 0.000 0.510 18 I N 2.197 122.734 120.570 -0.055 0.000 2.442 18 I HA 0.120 4.290 4.170 0.000 0.000 0.279 18 I C -0.698 175.404 176.117 -0.025 0.000 1.081 18 I CA -0.828 60.446 61.300 -0.043 0.000 1.197 18 I CB 0.897 38.833 38.000 -0.107 0.000 1.394 18 I HN -0.263 nan 8.210 nan 0.000 0.488 19 V N 0.463 120.380 119.914 0.005 0.000 3.087 19 V HA 0.405 4.525 4.120 0.000 0.000 0.306 19 V C 0.065 176.178 176.094 0.031 0.000 1.187 19 V CA -1.160 61.146 62.300 0.010 0.000 0.999 19 V CB 1.812 33.633 31.823 -0.004 0.000 1.049 19 V HN 0.619 nan 8.190 nan 0.000 0.431 20 E N 1.197 121.417 120.200 0.032 0.000 3.359 20 E HA 0.159 4.509 4.350 0.000 0.000 0.219 20 E C 1.060 177.676 176.600 0.028 0.000 1.052 20 E CA 1.579 58.000 56.400 0.036 0.000 0.906 20 E CB -0.836 28.879 29.700 0.024 0.000 0.939 20 E HN 1.427 nan 8.360 nan 0.000 0.543 21 G N 2.726 111.546 108.800 0.032 0.000 4.083 21 G HA2 -0.238 3.722 3.960 0.000 0.000 0.179 21 G HA3 -0.238 3.722 3.960 0.000 0.000 0.179 21 G C 0.401 175.314 174.900 0.022 0.000 2.061 21 G CA -0.186 44.927 45.100 0.022 0.000 1.122 21 G HN 0.650 nan 8.290 nan 0.000 0.350 22 T N 1.530 116.097 114.554 0.023 0.000 2.826 22 T HA 0.106 4.456 4.350 0.000 0.000 0.301 22 T C 0.500 175.219 174.700 0.031 0.000 1.038 22 T CA 0.881 62.994 62.100 0.022 0.000 1.134 22 T CB 0.020 68.899 68.868 0.018 0.000 1.083 22 T HN 0.997 nan 8.240 nan 0.000 0.494 23 L N 5.933 127.174 121.223 0.029 0.000 2.326 23 L HA 0.314 4.654 4.340 0.000 0.000 0.278 23 L C 1.180 178.095 176.870 0.074 0.000 1.092 23 L CA -0.945 53.924 54.840 0.049 0.000 0.810 23 L CB 0.623 42.703 42.059 0.036 0.000 1.153 23 L HN 0.938 nan 8.230 nan 0.000 0.439 24 Y N 3.093 123.372 120.300 -0.034 0.000 2.003 24 Y HA -0.431 4.119 4.550 0.000 0.000 0.261 24 Y C 2.439 178.332 175.900 -0.013 0.000 1.211 24 Y CA 2.404 60.485 58.100 -0.033 0.000 1.098 24 Y CB -0.507 37.924 38.460 -0.048 0.000 0.925 24 Y HN 0.820 nan 8.280 nan 0.000 0.498 25 S N 0.576 116.255 115.700 -0.036 0.000 2.434 25 S HA -0.280 4.190 4.470 0.000 0.000 0.243 25 S C 1.355 175.874 174.600 -0.135 0.000 1.045 25 S CA 1.476 59.613 58.200 -0.106 0.000 1.019 25 S CB -0.568 62.630 63.200 -0.003 0.000 0.811 25 S HN 0.653 nan 8.310 nan 0.000 0.485 26 N N 1.033 119.669 118.700 -0.108 0.000 2.467 26 N HA 0.007 4.747 4.740 0.000 0.000 0.184 26 N C 1.155 176.601 175.510 -0.107 0.000 1.106 26 N CA 1.034 54.036 53.050 -0.079 0.000 0.892 26 N CB 0.153 38.614 38.487 -0.042 0.000 0.969 26 N HN 0.599 nan 8.380 nan 0.000 0.454 27 V N -2.885 116.907 119.914 -0.203 0.000 3.382 27 V HA 0.201 4.321 4.120 0.000 0.000 0.296 27 V C 2.037 177.929 176.094 -0.335 0.000 1.529 27 V CA 0.415 62.589 62.300 -0.211 0.000 1.048 27 V CB 0.047 31.777 31.823 -0.156 0.000 0.878 27 V HN 0.126 nan 8.190 nan 0.000 0.442 28 S N 1.393 116.775 115.700 -0.530 0.000 2.359 28 S HA -0.307 4.163 4.470 0.000 0.000 0.223 28 S C 1.520 176.010 174.600 -0.183 0.000 1.039 28 S CA 2.126 60.010 58.200 -0.526 0.000 1.042 28 S CB -0.926 62.039 63.200 -0.393 0.000 0.915 28 S HN 0.641 nan 8.310 nan 0.000 0.439 29 D N 1.016 121.351 120.400 -0.109 0.000 2.309 29 D HA 0.012 4.652 4.640 0.000 0.000 0.212 29 D C 1.743 178.043 176.300 0.001 0.000 0.968 29 D CA 0.744 54.734 54.000 -0.016 0.000 0.882 29 D CB -0.195 40.619 40.800 0.022 0.000 0.918 29 D HN 0.392 nan 8.370 nan 0.000 0.503 30 L N 0.595 121.789 121.223 -0.048 0.000 2.185 30 L HA -0.033 4.307 4.340 0.000 0.000 0.198 30 L C 2.002 178.840 176.870 -0.053 0.000 1.079 30 L CA 0.786 55.589 54.840 -0.061 0.000 0.780 30 L CB -0.505 41.511 42.059 -0.071 0.000 0.955 30 L HN -0.206 nan 8.230 nan 0.000 0.462 31 I N 0.226 120.772 120.570 -0.040 0.000 2.093 31 I HA -0.384 3.786 4.170 0.000 0.000 0.239 31 I C 2.546 178.726 176.117 0.106 0.000 1.026 31 I CA 1.472 62.808 61.300 0.060 0.000 1.295 31 I CB -1.841 36.229 38.000 0.117 0.000 1.007 31 I HN 0.436 nan 8.210 nan 0.000 0.401 32 Q N 0.325 120.162 119.800 0.062 0.000 1.914 32 Q HA -0.350 3.990 4.340 0.000 0.000 0.222 32 Q C 2.156 178.168 176.000 0.019 0.000 1.031 32 Q CA 2.748 58.581 55.803 0.049 0.000 0.886 32 Q CB -0.978 27.781 28.738 0.035 0.000 0.982 32 Q HN 0.646 nan 8.270 nan 0.000 0.417 33 Q N 0.146 119.933 119.800 -0.022 0.000 2.124 33 Q HA -0.248 4.092 4.340 0.000 0.000 0.215 33 Q C 1.792 177.741 176.000 -0.085 0.000 1.015 33 Q CA 2.398 58.146 55.803 -0.091 0.000 0.890 33 Q CB -0.900 27.680 28.738 -0.262 0.000 0.966 33 Q HN 0.350 nan 8.270 nan 0.000 0.412 34 F N 1.131 120.962 119.950 -0.199 0.000 2.008 34 F HA -0.317 4.210 4.527 0.000 0.000 0.297 34 F C 1.916 177.634 175.800 -0.136 0.000 1.156 34 F CA 2.440 60.326 58.000 -0.190 0.000 1.191 34 F CB -1.050 37.844 39.000 -0.177 0.000 0.955 34 F HN 0.254 nan 8.300 nan 0.000 0.497 35 N N 0.403 118.992 118.700 -0.186 0.000 2.058 35 N HA -0.375 4.365 4.740 0.000 0.000 0.200 35 N C 1.855 177.213 175.510 -0.254 0.000 1.033 35 N CA 2.093 54.998 53.050 -0.243 0.000 0.880 35 N CB -1.073 37.397 38.487 -0.029 0.000 1.069 35 N HN 0.458 nan 8.380 nan 0.000 0.461 36 Q N 1.124 120.834 119.800 -0.150 0.000 2.188 36 Q HA -0.248 4.092 4.340 0.000 0.000 0.217 36 Q C 2.021 177.918 176.000 -0.172 0.000 1.018 36 Q CA 2.237 57.966 55.803 -0.124 0.000 0.910 36 Q CB -0.552 28.135 28.738 -0.085 0.000 0.979 36 Q HN 0.543 nan 8.270 nan 0.000 0.413 37 M N -0.550 118.901 119.600 -0.248 0.000 2.200 37 M HA -0.190 4.290 4.480 0.000 0.000 0.261 37 M C 1.981 178.136 176.300 -0.241 0.000 1.074 37 M CA 2.383 57.533 55.300 -0.250 0.000 1.098 37 M CB -0.359 32.047 32.600 -0.323 0.000 1.268 37 M HN 0.425 nan 8.290 nan 0.000 0.432 38 I N 0.735 121.098 120.570 -0.345 0.000 2.178 38 I HA -0.450 3.720 4.170 0.000 0.000 0.243 38 I C 2.347 178.414 176.117 -0.084 0.000 1.019 38 I CA 2.167 63.352 61.300 -0.192 0.000 1.294 38 I CB -1.113 36.743 38.000 -0.240 0.000 0.996 38 I HN 0.483 nan 8.210 nan 0.000 0.415 39 I N 0.472 120.975 120.570 -0.111 0.000 2.052 39 I HA -0.334 3.836 4.170 0.000 0.000 0.235 39 I C 2.672 178.718 176.117 -0.118 0.000 1.046 39 I CA 2.323 63.575 61.300 -0.081 0.000 1.308 39 I CB -1.026 36.925 38.000 -0.082 0.000 1.031 39 I HN 0.289 nan 8.210 nan 0.000 0.395 40 T N 1.149 115.597 114.554 -0.177 0.000 2.714 40 T HA -0.240 4.110 4.350 0.000 0.000 0.268 40 T C 1.752 176.232 174.700 -0.366 0.000 1.036 40 T CA 1.546 63.472 62.100 -0.289 0.000 1.148 40 T CB -0.174 68.486 68.868 -0.347 0.000 0.856 40 T HN 0.174 nan 8.240 nan 0.000 0.462 41 M N 1.183 120.611 119.600 -0.285 0.000 2.111 41 M HA 0.082 4.562 4.480 0.000 0.000 0.257 41 M C 0.868 177.053 176.300 -0.192 0.000 1.096 41 M CA 0.682 55.778 55.300 -0.339 0.000 1.117 41 M CB -1.573 30.836 32.600 -0.318 0.000 1.265 41 M HN 0.138 nan 8.290 nan 0.000 0.427 42 N N 1.425 120.146 118.700 0.035 0.000 1.691 42 N HA -0.097 4.643 4.740 0.000 0.000 0.344 42 N C 1.102 176.673 175.510 0.102 0.000 1.264 42 N CA 1.423 54.585 53.050 0.187 0.000 0.780 42 N CB -0.051 38.542 38.487 0.178 0.000 1.003 42 N HN 0.731 nan 8.380 nan 0.000 0.515 43 G N 2.429 111.328 108.800 0.166 0.000 2.493 43 G HA2 -0.248 3.712 3.960 0.000 0.000 0.206 43 G HA3 -0.248 3.712 3.960 0.000 0.000 0.206 43 G C 0.092 175.077 174.900 0.142 0.000 1.109 43 G CA -0.382 44.791 45.100 0.122 0.000 0.689 43 G HN 0.599 nan 8.290 nan 0.000 0.516 44 N N 2.407 121.176 118.700 0.115 0.000 2.492 44 N HA 0.344 5.084 4.740 0.000 0.000 0.260 44 N C -0.224 175.480 175.510 0.323 0.000 1.215 44 N CA 0.652 53.809 53.050 0.179 0.000 0.923 44 N CB 0.758 39.383 38.487 0.229 0.000 1.092 44 N HN 0.647 nan 8.380 nan 0.000 0.448 45 E N 0.825 121.208 120.200 0.304 0.000 2.221 45 E HA 0.482 4.832 4.350 0.000 0.000 0.268 45 E C -0.977 175.877 176.600 0.424 0.000 0.933 45 E CA -0.500 56.147 56.400 0.411 0.000 0.809 45 E CB 1.338 31.181 29.700 0.237 0.000 1.190 45 E HN 0.309 nan 8.360 nan 0.000 0.406 46 F N 0.834 120.986 119.950 0.337 0.000 2.563 46 F HA 0.273 4.800 4.527 0.000 0.000 0.316 46 F C -0.228 175.798 175.800 0.375 0.000 1.076 46 F CA -0.861 57.355 58.000 0.360 0.000 0.921 46 F CB 2.108 41.396 39.000 0.481 0.000 1.209 46 F HN 0.251 nan 8.300 nan 0.000 0.462 47 Q N 1.799 121.819 119.800 0.368 0.000 2.381 47 Q HA 0.413 4.753 4.340 0.000 0.000 0.263 47 Q C -0.851 175.310 176.000 0.269 0.000 1.030 47 Q CA -0.459 55.500 55.803 0.259 0.000 0.772 47 Q CB 1.177 29.983 28.738 0.113 0.000 1.232 47 Q HN 0.656 nan 8.270 nan 0.000 0.476 48 T N 1.043 115.801 114.554 0.339 0.000 2.770 48 T HA 0.871 5.221 4.350 0.000 0.000 0.283 48 T C 0.405 175.191 174.700 0.143 0.000 0.988 48 T CA 0.159 62.407 62.100 0.248 0.000 0.957 48 T CB 1.206 70.290 68.868 0.360 0.000 0.930 48 T HN 0.986 nan 8.240 nan 0.000 0.443 49 G N 1.711 110.547 108.800 0.061 0.000 2.582 49 G HA2 0.389 4.349 3.960 0.000 0.000 0.222 49 G HA3 0.389 4.349 3.960 0.000 0.000 0.222 49 G C 0.310 175.223 174.900 0.023 0.000 1.311 49 G CA 0.173 45.283 45.100 0.017 0.000 0.915 49 G HN 2.446 nan 8.290 nan 0.000 0.528 50 G N -1.434 107.374 108.800 0.013 0.000 2.155 50 G HA2 0.276 4.236 3.960 0.000 0.000 0.135 50 G HA3 0.276 4.236 3.960 0.000 0.000 0.135 50 G C -0.014 174.898 174.900 0.019 0.000 1.023 50 G CA 0.579 45.690 45.100 0.018 0.000 0.688 50 G HN 2.079 nan 8.290 nan 0.000 0.499 51 I N -0.093 120.487 120.570 0.017 0.000 2.644 51 I HA 0.563 4.733 4.170 0.000 0.000 0.291 51 I C 0.933 177.074 176.117 0.040 0.000 1.180 51 I CA 0.638 61.954 61.300 0.028 0.000 1.040 51 I CB 1.453 39.470 38.000 0.028 0.000 1.255 51 I HN 1.534 nan 8.210 nan 0.000 0.422 52 G N 6.467 115.297 108.800 0.050 0.000 2.574 52 G HA2 -0.322 3.638 3.960 0.000 0.000 0.286 52 G HA3 -0.322 3.638 3.960 0.000 0.000 0.286 52 G C 0.027 174.974 174.900 0.079 0.000 1.212 52 G CA 0.381 45.522 45.100 0.069 0.000 0.979 52 G HN 0.707 nan 8.290 nan 0.000 0.557 53 N N 0.854 119.626 118.700 0.121 0.000 2.758 53 N HA 0.336 5.076 4.740 0.000 0.000 0.293 53 N C -0.384 175.241 175.510 0.191 0.000 1.273 53 N CA 0.047 53.185 53.050 0.146 0.000 1.022 53 N CB 0.452 39.034 38.487 0.159 0.000 1.334 53 N HN 0.474 nan 8.380 nan 0.000 0.519 54 L N 1.351 122.617 121.223 0.071 0.000 2.294 54 L HA 0.537 4.878 4.340 0.000 0.000 0.283 54 L C -2.468 174.383 176.870 -0.031 0.000 1.015 54 L CA -2.015 52.789 54.840 -0.060 0.000 0.831 54 L CB 1.179 43.157 42.059 -0.135 0.000 1.217 54 L HN -0.073 nan 8.230 nan 0.000 0.420 55 P HA 0.139 nan 4.420 nan 0.000 0.262 55 P C -0.798 176.505 177.300 0.006 0.000 1.182 55 P CA 0.478 63.582 63.100 0.006 0.000 0.761 55 P CB 0.287 32.002 31.700 0.025 0.000 0.795 56 I N 4.598 125.172 120.570 0.007 0.000 2.291 56 I HA 0.284 4.454 4.170 0.000 0.000 0.290 56 I C 0.772 176.876 176.117 -0.021 0.000 1.050 56 I CA -0.271 61.039 61.300 0.016 0.000 1.245 56 I CB 0.309 38.316 38.000 0.013 0.000 1.405 56 I HN 0.154 nan 8.210 nan 0.000 0.478 57 R N 4.299 124.788 120.500 -0.019 0.000 2.637 57 R HA 0.497 4.837 4.340 0.000 0.000 0.291 57 R C -0.874 175.173 176.300 -0.423 0.000 0.963 57 R CA -1.035 54.906 56.100 -0.264 0.000 0.901 57 R CB 1.649 31.704 30.300 -0.409 0.000 1.160 57 R HN 0.403 nan 8.270 nan 0.000 0.457 58 N N 0.829 119.200 118.700 -0.550 0.000 2.492 58 N HA 0.407 5.147 4.740 0.000 0.000 0.289 58 N C -1.547 173.552 175.510 -0.685 0.000 1.133 58 N CA -0.236 52.592 53.050 -0.369 0.000 0.961 58 N CB 0.868 39.285 38.487 -0.115 0.000 1.186 58 N HN 0.335 nan 8.380 nan 0.000 0.493 59 W N 0.673 122.107 121.300 0.223 0.000 2.830 59 W HA 0.479 5.139 4.660 0.000 0.000 0.335 59 W C -0.439 176.253 176.519 0.288 0.000 1.043 59 W CA -0.656 56.793 57.345 0.174 0.000 1.239 59 W CB 0.838 30.314 29.460 0.027 0.000 1.378 59 W HN 0.163 nan 8.180 nan 0.000 0.456 60 N N 1.795 120.727 118.700 0.385 0.000 2.370 60 N HA 0.558 5.298 4.740 0.000 0.000 0.303 60 N C -1.622 174.093 175.510 0.342 0.000 1.103 60 N CA -0.547 52.747 53.050 0.406 0.000 0.848 60 N CB 1.662 40.278 38.487 0.215 0.000 1.235 60 N HN 0.135 nan 8.380 nan 0.000 0.496 61 F N 0.335 120.451 119.950 0.276 0.000 2.493 61 F HA 0.308 4.835 4.527 0.000 0.000 0.329 61 F C 0.159 176.129 175.800 0.283 0.000 1.126 61 F CA -0.868 57.390 58.000 0.430 0.000 0.937 61 F CB 1.421 40.561 39.000 0.234 0.000 1.146 61 F HN 0.230 nan 8.300 nan 0.000 0.442 62 D N 3.444 124.046 120.400 0.336 0.000 3.117 62 D HA 0.254 4.894 4.640 0.000 0.000 0.241 62 D C -1.609 174.504 176.300 -0.312 0.000 1.385 62 D CA 0.032 54.035 54.000 0.005 0.000 0.855 62 D CB 0.042 40.759 40.800 -0.138 0.000 1.498 62 D HN 0.088 nan 8.370 nan 0.000 0.584 63 F N -0.024 119.965 119.950 0.064 0.000 2.579 63 F HA 0.767 5.294 4.527 0.000 0.000 0.324 63 F C 1.473 177.292 175.800 0.031 0.000 1.058 63 F CA -0.884 57.142 58.000 0.043 0.000 0.944 63 F CB 1.220 40.269 39.000 0.082 0.000 1.245 63 F HN 0.046 nan 8.300 nan 0.000 0.477 64 G N 0.607 109.518 108.800 0.184 0.000 2.525 64 G HA2 0.460 4.420 3.960 0.000 0.000 0.276 64 G HA3 0.460 4.420 3.960 0.000 0.000 0.276 64 G C -0.007 174.964 174.900 0.118 0.000 1.388 64 G CA -0.380 44.788 45.100 0.114 0.000 1.050 64 G HN 0.535 nan 8.290 nan 0.000 0.520 65 L N -1.885 119.395 121.223 0.095 0.000 2.760 65 L HA 0.614 4.954 4.340 0.000 0.000 0.213 65 L C -0.117 176.837 176.870 0.140 0.000 2.003 65 L CA -0.756 54.143 54.840 0.099 0.000 2.737 65 L CB 0.319 42.423 42.059 0.075 0.000 2.794 65 L HN 0.213 nan 8.230 nan 0.000 0.633 66 L N -0.834 120.487 121.223 0.163 0.000 2.393 66 L HA 0.491 4.831 4.340 0.000 0.000 0.260 66 L C -0.278 176.733 176.870 0.234 0.000 1.002 66 L CA -0.711 54.268 54.840 0.233 0.000 0.818 66 L CB 1.916 44.147 42.059 0.288 0.000 1.369 66 L HN 0.456 nan 8.230 nan 0.000 0.412 67 G N -0.559 108.453 108.800 0.353 0.000 2.770 67 G HA2 0.265 4.225 3.960 0.000 0.000 0.307 67 G HA3 0.265 4.225 3.960 0.000 0.000 0.307 67 G C 0.970 175.835 174.900 -0.058 0.000 0.863 67 G CA 0.117 45.297 45.100 0.134 0.000 1.595 67 G HN 0.776 nan 8.290 nan 0.000 0.496 68 T N -0.728 113.795 114.554 -0.052 0.000 3.072 68 T HA -0.173 4.177 4.350 0.000 0.000 0.266 68 T C 2.478 176.918 174.700 -0.433 0.000 1.127 68 T CA 1.472 63.430 62.100 -0.236 0.000 1.107 68 T CB -0.384 68.440 68.868 -0.074 0.000 0.910 68 T HN 0.474 nan 8.240 nan 0.000 0.513 69 T N 1.228 115.629 114.554 -0.255 0.000 2.635 69 T HA -0.004 4.346 4.350 0.000 0.000 0.267 69 T C 1.049 175.585 174.700 -0.275 0.000 1.040 69 T CA 0.524 62.490 62.100 -0.224 0.000 1.156 69 T CB -0.892 67.899 68.868 -0.128 0.000 0.863 69 T HN 0.403 nan 8.240 nan 0.000 0.430 70 L N 1.027 122.061 121.223 -0.315 0.000 2.472 70 L HA 0.299 4.639 4.340 0.000 0.000 0.260 70 L C 1.424 178.115 176.870 -0.299 0.000 1.209 70 L CA -0.639 54.032 54.840 -0.281 0.000 0.817 70 L CB 0.640 42.524 42.059 -0.293 0.000 1.106 70 L HN 0.186 nan 8.230 nan 0.000 0.479 71 L N 1.628 122.739 121.223 -0.186 0.000 2.140 71 L HA 0.205 4.545 4.340 0.000 0.000 0.201 71 L C 0.440 177.270 176.870 -0.066 0.000 1.191 71 L CA 0.977 55.746 54.840 -0.118 0.000 0.825 71 L CB -0.255 41.761 42.059 -0.071 0.000 0.970 71 L HN 0.526 nan 8.230 nan 0.000 0.477 72 N N 0.723 119.394 118.700 -0.049 0.000 2.414 72 N HA 0.360 5.100 4.740 0.000 0.000 0.256 72 N C -1.112 174.373 175.510 -0.041 0.000 1.029 72 N CA -0.147 52.890 53.050 -0.022 0.000 0.948 72 N CB 0.288 38.770 38.487 -0.009 0.000 1.102 72 N HN 0.264 nan 8.380 nan 0.000 0.496 73 L N 2.462 123.667 121.223 -0.031 0.000 2.747 73 L HA -0.103 4.237 4.340 0.000 0.000 0.286 73 L C 0.690 177.575 176.870 0.024 0.000 1.216 73 L CA 0.485 55.315 54.840 -0.017 0.000 0.930 73 L CB -0.263 41.853 42.059 0.095 0.000 1.216 73 L HN 0.598 nan 8.230 nan 0.000 0.486 74 D N 3.201 123.620 120.400 0.031 0.000 2.175 74 D HA 0.294 4.934 4.640 0.000 0.000 0.248 74 D C 0.817 177.172 176.300 0.091 0.000 1.047 74 D CA -0.076 53.951 54.000 0.045 0.000 0.883 74 D CB 1.861 42.675 40.800 0.024 0.000 1.180 74 D HN 0.488 nan 8.370 nan 0.000 0.438 75 A N 3.720 126.576 122.820 0.060 0.000 1.909 75 A HA -0.417 3.903 4.320 0.000 0.000 0.221 75 A C 1.950 179.573 177.584 0.066 0.000 1.223 75 A CA 2.685 54.754 52.037 0.054 0.000 0.658 75 A CB -1.417 17.602 19.000 0.031 0.000 0.831 75 A HN 0.817 nan 8.150 nan 0.000 0.462 76 N N -1.920 116.820 118.700 0.066 0.000 2.184 76 N HA -0.248 4.492 4.740 0.000 0.000 0.190 76 N C 1.492 177.063 175.510 0.102 0.000 1.011 76 N CA 2.168 55.258 53.050 0.067 0.000 0.867 76 N CB -0.444 38.080 38.487 0.062 0.000 0.993 76 N HN 0.602 nan 8.380 nan 0.000 0.433 77 Y N 0.246 120.543 120.300 -0.005 0.000 2.200 77 Y HA -0.102 4.448 4.550 0.000 0.000 0.290 77 Y C 2.065 177.957 175.900 -0.012 0.000 1.137 77 Y CA 1.256 59.352 58.100 -0.006 0.000 1.163 77 Y CB -0.552 37.906 38.460 -0.005 0.000 0.988 77 Y HN -0.043 nan 8.280 nan 0.000 0.518 78 V N 0.462 120.376 119.914 0.000 0.000 2.214 78 V HA -0.321 3.799 4.120 0.000 0.000 0.244 78 V C 2.387 178.410 176.094 -0.120 0.000 1.045 78 V CA 2.260 64.504 62.300 -0.093 0.000 0.993 78 V CB -0.879 30.934 31.823 -0.016 0.000 0.633 78 V HN 0.285 nan 8.190 nan 0.000 0.449 79 E N 0.841 121.009 120.200 -0.055 0.000 2.164 79 E HA -0.280 4.070 4.350 0.000 0.000 0.206 79 E C 2.301 178.867 176.600 -0.057 0.000 1.032 79 E CA 2.417 58.791 56.400 -0.043 0.000 0.832 79 E CB -0.825 28.867 29.700 -0.015 0.000 0.742 79 E HN 0.869 nan 8.360 nan 0.000 0.460 80 T N -2.232 112.277 114.554 -0.075 0.000 3.113 80 T HA 0.214 4.564 4.350 0.000 0.000 0.263 80 T C 1.646 176.278 174.700 -0.113 0.000 1.143 80 T CA 0.962 63.020 62.100 -0.070 0.000 1.090 80 T CB 0.196 69.031 68.868 -0.055 0.000 0.922 80 T HN 0.178 nan 8.240 nan 0.000 0.521 81 A N 1.632 124.341 122.820 -0.184 0.000 1.938 81 A HA 0.365 4.685 4.320 0.000 0.000 0.207 81 A C 2.453 179.953 177.584 -0.141 0.000 1.292 81 A CA 0.094 51.999 52.037 -0.221 0.000 0.700 81 A CB -0.295 18.472 19.000 -0.388 0.000 0.947 81 A HN 0.331 nan 8.150 nan 0.000 0.476 82 R N 0.414 120.843 120.500 -0.119 0.000 2.117 82 R HA -0.171 4.169 4.340 0.000 0.000 0.243 82 R C 2.036 178.328 176.300 -0.013 0.000 1.143 82 R CA 1.542 57.600 56.100 -0.069 0.000 0.968 82 R CB -0.322 29.948 30.300 -0.050 0.000 0.863 82 R HN 0.624 nan 8.270 nan 0.000 0.444 83 N N -0.029 118.671 118.700 0.001 0.000 2.364 83 N HA -0.111 4.629 4.740 0.000 0.000 0.183 83 N C 0.794 176.366 175.510 0.104 0.000 1.022 83 N CA 1.390 54.469 53.050 0.049 0.000 0.883 83 N CB 0.162 38.671 38.487 0.036 0.000 0.965 83 N HN 0.149 nan 8.380 nan 0.000 0.438 84 T N 0.387 114.990 114.554 0.082 0.000 3.051 84 T HA 0.229 4.579 4.350 0.000 0.000 0.255 84 T C 1.956 176.715 174.700 0.098 0.000 1.085 84 T CA -0.011 62.170 62.100 0.135 0.000 1.109 84 T CB 0.446 69.376 68.868 0.104 0.000 0.921 84 T HN 0.182 nan 8.240 nan 0.000 0.488 85 I N 1.229 121.815 120.570 0.027 0.000 2.333 85 I HA -0.062 4.108 4.170 0.000 0.000 0.246 85 I C 1.832 178.049 176.117 0.167 0.000 1.106 85 I CA 0.893 62.204 61.300 0.019 0.000 1.411 85 I CB -0.257 37.701 38.000 -0.070 0.000 1.082 85 I HN 0.060 nan 8.210 nan 0.000 0.420 86 D N 0.222 120.708 120.400 0.144 0.000 2.411 86 D HA -0.208 4.432 4.640 0.000 0.000 0.226 86 D C 1.528 177.979 176.300 0.251 0.000 0.988 86 D CA 1.157 55.254 54.000 0.161 0.000 0.938 86 D CB 0.029 40.903 40.800 0.124 0.000 0.883 86 D HN 0.408 nan 8.370 nan 0.000 0.525 87 Y N -0.735 119.665 120.300 0.166 0.000 2.479 87 Y HA 0.035 4.585 4.550 0.000 0.000 0.283 87 Y C 1.563 177.462 175.900 -0.001 0.000 1.109 87 Y CA 0.383 58.545 58.100 0.103 0.000 1.239 87 Y CB -0.066 38.433 38.460 0.065 0.000 1.108 87 Y HN -0.211 nan 8.280 nan 0.000 0.548 88 F N -1.044 118.873 119.950 -0.055 0.000 2.234 88 F HA -0.086 4.441 4.527 0.000 0.000 0.296 88 F C 2.201 177.984 175.800 -0.029 0.000 1.089 88 F CA 1.050 59.002 58.000 -0.081 0.000 1.343 88 F CB -0.991 37.985 39.000 -0.040 0.000 1.040 88 F HN -0.173 nan 8.300 nan 0.000 0.498 89 V N 0.193 120.202 119.914 0.159 0.000 2.222 89 V HA -0.334 3.786 4.120 0.000 0.000 0.240 89 V C 2.051 178.141 176.094 -0.007 0.000 1.040 89 V CA 2.238 64.576 62.300 0.064 0.000 0.988 89 V CB -0.923 30.937 31.823 0.062 0.000 0.633 89 V HN 0.176 nan 8.190 nan 0.000 0.452 90 D N -0.924 119.485 120.400 0.014 0.000 2.369 90 D HA -0.228 4.412 4.640 0.000 0.000 0.213 90 D C 1.548 177.762 176.300 -0.144 0.000 0.982 90 D CA 1.114 55.116 54.000 0.003 0.000 0.931 90 D CB -0.116 40.748 40.800 0.107 0.000 0.889 90 D HN 0.436 nan 8.370 nan 0.000 0.487 91 F N -0.094 119.551 119.950 -0.508 0.000 2.135 91 F HA -0.017 4.510 4.527 0.000 0.000 0.280 91 F C 2.227 177.660 175.800 -0.612 0.000 1.109 91 F CA 0.760 58.183 58.000 -0.961 0.000 1.163 91 F CB -0.824 37.508 39.000 -1.114 0.000 1.062 91 F HN -0.133 nan 8.300 nan 0.000 0.496 92 V N 1.175 120.771 119.914 -0.529 0.000 2.311 92 V HA -0.406 3.714 4.120 0.000 0.000 0.256 92 V C 2.161 178.013 176.094 -0.404 0.000 1.077 92 V CA 2.372 64.380 62.300 -0.487 0.000 1.067 92 V CB -1.090 30.634 31.823 -0.165 0.000 0.659 92 V HN 0.448 nan 8.190 nan 0.000 0.451 93 D N 0.526 120.765 120.400 -0.269 0.000 2.108 93 D HA -0.213 4.427 4.640 0.000 0.000 0.190 93 D C 1.999 178.167 176.300 -0.220 0.000 0.995 93 D CA 1.735 55.633 54.000 -0.170 0.000 0.834 93 D CB -0.414 40.336 40.800 -0.085 0.000 0.967 93 D HN 0.384 nan 8.370 nan 0.000 0.446 94 N N -0.537 117.997 118.700 -0.277 0.000 2.513 94 N HA -0.108 4.632 4.740 0.000 0.000 0.187 94 N C 1.607 176.909 175.510 -0.348 0.000 1.056 94 N CA 0.428 53.331 53.050 -0.245 0.000 0.907 94 N CB 0.321 38.743 38.487 -0.107 0.000 0.954 94 N HN 0.189 nan 8.380 nan 0.000 0.445 95 V N -0.262 119.334 119.914 -0.529 0.000 2.436 95 V HA -0.108 4.012 4.120 0.000 0.000 0.240 95 V C 2.492 178.432 176.094 -0.256 0.000 1.040 95 V CA 0.687 62.696 62.300 -0.485 0.000 1.052 95 V CB -0.540 30.855 31.823 -0.713 0.000 0.707 95 V HN 0.280 nan 8.190 nan 0.000 0.469 96 C N 0.672 119.839 119.300 -0.221 0.000 2.386 96 C HA -0.264 4.196 4.460 0.000 0.000 0.279 96 C C 2.991 177.936 174.990 -0.075 0.000 1.208 96 C CA 1.821 60.770 59.018 -0.115 0.000 1.747 96 C CB -1.034 26.653 27.740 -0.088 0.000 2.046 96 C HN 0.524 nan 8.230 nan 0.000 0.453 97 M N 0.496 120.046 119.600 -0.083 0.000 2.116 97 M HA -0.247 4.233 4.480 0.000 0.000 0.255 97 M C 1.760 178.023 176.300 -0.060 0.000 1.075 97 M CA 2.379 57.644 55.300 -0.058 0.000 1.087 97 M CB -1.108 31.430 32.600 -0.104 0.000 1.340 97 M HN 0.449 nan 8.290 nan 0.000 0.402 98 D N 0.316 120.663 120.400 -0.088 0.000 2.149 98 D HA -0.200 4.440 4.640 0.000 0.000 0.198 98 D C 1.757 178.048 176.300 -0.015 0.000 0.990 98 D CA 1.311 55.278 54.000 -0.056 0.000 0.839 98 D CB 0.063 40.830 40.800 -0.055 0.000 0.948 98 D HN 0.332 nan 8.370 nan 0.000 0.460 99 E N -1.103 119.089 120.200 -0.013 0.000 2.463 99 E HA 0.163 4.513 4.350 0.000 0.000 0.193 99 E C 0.814 177.447 176.600 0.056 0.000 1.041 99 E CA 0.044 56.455 56.400 0.018 0.000 0.879 99 E CB -0.057 29.644 29.700 0.002 0.000 0.997 99 E HN 0.280 nan 8.360 nan 0.000 0.478 100 M N 0.296 119.929 119.600 0.056 0.000 2.637 100 M HA 0.124 4.604 4.480 0.000 0.000 0.286 100 M C 0.509 176.885 176.300 0.127 0.000 1.246 100 M CA -0.060 55.301 55.300 0.101 0.000 0.978 100 M CB 0.893 33.541 32.600 0.080 0.000 1.417 100 M HN 0.190 nan 8.290 nan 0.000 0.487 101 V N -4.099 115.885 119.914 0.117 0.000 3.180 101 V HA 0.316 4.436 4.120 0.000 0.000 0.246 101 V C 0.665 176.835 176.094 0.126 0.000 1.545 101 V CA -0.455 61.923 62.300 0.131 0.000 1.138 101 V CB 0.054 31.933 31.823 0.094 0.000 0.978 101 V HN 0.221 nan 8.190 nan 0.000 0.437 102 R N 2.651 123.205 120.500 0.091 0.000 2.539 102 R HA 0.621 4.961 4.340 0.000 0.000 0.275 102 R C -0.379 175.956 176.300 0.058 0.000 1.077 102 R CA 0.312 56.451 56.100 0.064 0.000 1.097 102 R CB 0.501 30.826 30.300 0.041 0.000 1.018 102 R HN 0.780 nan 8.270 nan 0.000 0.483 103 E N 0.140 120.349 120.200 0.015 0.000 2.413 103 E HA 0.519 4.869 4.350 0.000 0.000 0.277 103 E C -1.381 175.189 176.600 -0.051 0.000 0.958 103 E CA -1.000 55.371 56.400 -0.049 0.000 0.779 103 E CB 2.280 31.903 29.700 -0.127 0.000 1.278 103 E HN 0.358 nan 8.360 nan 0.000 0.456 104 S N 0.054 115.711 115.700 -0.072 0.000 2.535 104 S HA 0.105 4.575 4.470 0.000 0.000 0.272 104 S C -0.215 174.345 174.600 -0.067 0.000 1.149 104 S CA -0.433 57.736 58.200 -0.052 0.000 0.888 104 S CB 1.820 65.004 63.200 -0.026 0.000 1.110 104 S HN 0.559 nan 8.310 nan 0.000 0.463 105 Q N 2.969 122.734 119.800 -0.058 0.000 1.896 105 Q HA -0.053 4.287 4.340 0.000 0.000 0.205 105 Q C 2.282 178.254 176.000 -0.046 0.000 0.978 105 Q CA 1.341 57.108 55.803 -0.060 0.000 0.850 105 Q CB -0.530 28.179 28.738 -0.049 0.000 0.908 105 Q HN 0.821 nan 8.270 nan 0.000 0.431 106 R N 0.923 121.402 120.500 -0.034 0.000 2.234 106 R HA -0.210 4.130 4.340 0.000 0.000 0.241 106 R C 0.591 176.876 176.300 -0.025 0.000 1.115 106 R CA 1.930 58.014 56.100 -0.027 0.000 0.913 106 R CB -1.345 28.943 30.300 -0.019 0.000 0.911 106 R HN 0.168 nan 8.270 nan 0.000 0.430 107 N N 1.055 119.744 118.700 -0.019 0.000 3.114 107 N HA 0.277 5.017 4.740 0.000 0.000 0.289 107 N C 0.424 175.929 175.510 -0.008 0.000 1.519 107 N CA 0.417 53.462 53.050 -0.009 0.000 1.026 107 N CB 0.949 39.435 38.487 -0.001 0.000 1.306 107 N HN 0.461 nan 8.380 nan 0.000 0.495 108 G N 0.465 109.252 108.800 -0.021 0.000 2.408 108 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 108 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 108 G C 1.454 176.360 174.900 0.011 0.000 1.156 108 G CA 0.367 45.451 45.100 -0.028 0.000 0.793 108 G HN 0.492 nan 8.290 nan 0.000 0.535 109 I N 2.106 122.690 120.570 0.023 0.000 2.127 109 I HA 0.124 4.294 4.170 0.000 0.000 0.241 109 I C 1.914 178.117 176.117 0.143 0.000 1.075 109 I CA 0.614 61.959 61.300 0.074 0.000 1.334 109 I CB -0.728 37.292 38.000 0.033 0.000 1.040 109 I HN 0.202 nan 8.210 nan 0.000 0.405 110 A N 1.056 123.941 122.820 0.109 0.000 2.455 110 A HA 0.318 4.638 4.320 0.000 0.000 0.244 110 A C -2.154 175.489 177.584 0.098 0.000 1.099 110 A CA -0.559 51.550 52.037 0.121 0.000 0.786 110 A CB -1.391 17.654 19.000 0.075 0.000 1.051 110 A HN 0.355 nan 8.150 nan 0.000 0.508 111 P HA 0.138 nan 4.420 nan 0.000 0.269 111 P C 0.106 177.421 177.300 0.025 0.000 1.215 111 P CA 0.031 63.154 63.100 0.039 0.000 0.780 111 P CB 0.579 32.285 31.700 0.010 0.000 0.898 112 Q N -0.151 119.660 119.800 0.019 0.000 2.534 112 Q HA 0.077 4.417 4.340 0.000 0.000 0.252 112 Q C 0.594 176.596 176.000 0.002 0.000 0.850 112 Q CA 0.440 56.250 55.803 0.012 0.000 0.974 112 Q CB -0.581 28.169 28.738 0.020 0.000 1.205 112 Q HN 0.596 nan 8.270 nan 0.000 0.593 113 S N 1.883 117.584 115.700 0.003 0.000 2.568 113 S HA 0.017 4.487 4.470 0.000 0.000 0.282 113 S C 0.510 175.102 174.600 -0.014 0.000 1.338 113 S CA -0.162 58.037 58.200 -0.001 0.000 1.045 113 S CB 0.703 63.904 63.200 0.002 0.000 0.873 113 S HN 0.011 nan 8.310 nan 0.000 0.516 114 D N 1.799 122.193 120.400 -0.011 0.000 2.378 114 D HA 0.003 4.643 4.640 0.000 0.000 0.222 114 D C 1.592 177.857 176.300 -0.058 0.000 0.980 114 D CA 0.857 54.836 54.000 -0.035 0.000 0.907 114 D CB -0.191 40.598 40.800 -0.019 0.000 0.899 114 D HN 0.562 nan 8.370 nan 0.000 0.527 115 S N 0.119 115.819 115.700 0.001 0.000 2.371 115 S HA -0.016 4.454 4.470 0.000 0.000 0.219 115 S C 1.725 176.350 174.600 0.041 0.000 1.040 115 S CA 0.013 58.262 58.200 0.082 0.000 0.958 115 S CB 0.060 63.339 63.200 0.131 0.000 0.860 115 S HN 0.139 nan 8.310 nan 0.000 0.487 116 L N 2.056 123.277 121.223 -0.003 0.000 2.095 116 L HA 0.230 4.570 4.340 0.000 0.000 0.204 116 L C 2.169 178.989 176.870 -0.083 0.000 1.080 116 L CA 1.465 56.283 54.840 -0.035 0.000 0.759 116 L CB -0.578 41.461 42.059 -0.034 0.000 0.914 116 L HN 0.032 nan 8.230 nan 0.000 0.439 117 R N 0.188 120.643 120.500 -0.075 0.000 2.185 117 R HA -0.229 4.111 4.340 0.000 0.000 0.247 117 R C 2.201 178.417 176.300 -0.140 0.000 1.159 117 R CA 1.761 57.812 56.100 -0.083 0.000 0.988 117 R CB -0.388 29.875 30.300 -0.062 0.000 0.871 117 R HN 0.410 nan 8.270 nan 0.000 0.458 118 K N -0.700 119.576 120.400 -0.207 0.000 2.361 118 K HA 0.085 4.405 4.320 0.000 0.000 0.196 118 K C 1.540 177.825 176.600 -0.524 0.000 1.039 118 K CA 0.389 56.478 56.287 -0.330 0.000 1.001 118 K CB 0.205 32.440 32.500 -0.440 0.000 0.795 118 K HN 0.190 nan 8.250 nan 0.000 0.495 119 L N 0.378 121.360 121.223 -0.400 0.000 2.131 119 L HA -0.076 4.264 4.340 0.000 0.000 0.206 119 L C 2.220 178.887 176.870 -0.337 0.000 1.087 119 L CA 1.049 55.598 54.840 -0.486 0.000 0.767 119 L CB -0.459 41.497 42.059 -0.172 0.000 0.917 119 L HN 0.174 nan 8.230 nan 0.000 0.441 120 S N 0.285 115.874 115.700 -0.185 0.000 2.537 120 S HA -0.022 4.448 4.470 0.000 0.000 0.240 120 S C 1.326 175.884 174.600 -0.071 0.000 0.981 120 S CA 0.179 58.328 58.200 -0.086 0.000 0.948 120 S CB -1.231 61.943 63.200 -0.044 0.000 0.759 120 S HN 0.338 nan 8.310 nan 0.000 0.531 121 G N 1.105 109.813 108.800 -0.154 0.000 2.670 121 G HA2 0.272 4.232 3.960 0.000 0.000 0.233 121 G HA3 0.272 4.232 3.960 0.000 0.000 0.233 121 G C 0.562 175.505 174.900 0.072 0.000 1.251 121 G CA -0.113 44.951 45.100 -0.059 0.000 0.849 121 G HN 0.331 nan 8.290 nan 0.000 0.588 122 L N 0.656 121.944 121.223 0.108 0.000 2.072 122 L HA 0.039 4.379 4.340 0.000 0.000 0.205 122 L C 2.886 179.866 176.870 0.183 0.000 1.079 122 L CA 2.090 57.005 54.840 0.125 0.000 0.752 122 L CB -0.407 41.702 42.059 0.084 0.000 0.906 122 L HN 0.768 nan 8.230 nan 0.000 0.436 123 K N -1.788 118.747 120.400 0.225 0.000 2.589 123 K HA -0.175 4.145 4.320 0.000 0.000 0.195 123 K C 1.269 177.941 176.600 0.120 0.000 1.040 123 K CA 1.433 57.817 56.287 0.162 0.000 0.950 123 K CB -0.491 32.079 32.500 0.117 0.000 0.781 123 K HN 0.262 nan 8.250 nan 0.000 0.486 124 F N 1.257 121.217 119.950 0.017 0.000 2.559 124 F HA 0.209 4.736 4.527 0.000 0.000 0.286 124 F C 2.017 177.829 175.800 0.021 0.000 1.108 124 F CA -0.202 57.809 58.000 0.018 0.000 1.436 124 F CB -0.141 38.877 39.000 0.031 0.000 1.130 124 F HN -0.180 nan 8.300 nan 0.000 0.584 125 K N 1.122 121.655 120.400 0.221 0.000 2.385 125 K HA -0.196 4.124 4.320 0.000 0.000 0.202 125 K C 1.363 178.023 176.600 0.100 0.000 1.044 125 K CA 1.010 57.380 56.287 0.139 0.000 0.933 125 K CB -0.239 32.328 32.500 0.110 0.000 0.744 125 K HN 0.101 nan 8.250 nan 0.000 0.479 126 R N -0.067 120.475 120.500 0.070 0.000 2.400 126 R HA -0.018 4.322 4.340 0.000 0.000 0.207 126 R C 0.839 177.160 176.300 0.035 0.000 1.192 126 R CA 0.542 56.663 56.100 0.036 0.000 1.181 126 R CB -0.169 30.127 30.300 -0.006 0.000 0.947 126 R HN 0.353 nan 8.270 nan 0.000 0.479 127 I N -1.630 118.980 120.570 0.066 0.000 4.124 127 I HA -0.010 4.160 4.170 0.000 0.000 0.311 127 I C 0.561 176.743 176.117 0.108 0.000 1.259 127 I CA -0.435 60.901 61.300 0.059 0.000 1.315 127 I CB -0.054 37.979 38.000 0.056 0.000 1.223 127 I HN 0.022 nan 8.210 nan 0.000 0.441 128 N N 2.754 121.540 118.700 0.145 0.000 2.189 128 N HA -0.063 4.677 4.740 0.000 0.000 0.243 128 N C -0.786 174.909 175.510 0.309 0.000 1.235 128 N CA 1.228 54.403 53.050 0.208 0.000 0.843 128 N CB 0.432 39.023 38.487 0.174 0.000 1.089 128 N HN 0.168 nan 8.380 nan 0.000 0.454 129 F N 0.735 120.750 119.950 0.109 0.000 2.767 129 F HA 0.122 4.649 4.527 0.000 0.000 0.317 129 F C -1.177 174.702 175.800 0.131 0.000 1.119 129 F CA -1.041 57.012 58.000 0.088 0.000 0.971 129 F CB 0.423 39.450 39.000 0.045 0.000 1.251 129 F HN 0.482 nan 8.300 nan 0.000 0.450 130 D N 3.640 123.617 120.400 -0.706 0.000 3.060 130 D HA -0.271 4.369 4.640 0.000 0.000 0.209 130 D C -0.418 175.927 176.300 0.074 0.000 1.232 130 D CA 1.150 54.839 54.000 -0.518 0.000 0.841 130 D CB -0.493 39.766 40.800 -0.902 0.000 0.863 130 D HN 0.725 nan 8.370 nan 0.000 0.389 131 N N 0.670 119.434 118.700 0.107 0.000 3.250 131 N HA 0.069 4.809 4.740 0.000 0.000 0.307 131 N C 0.766 176.269 175.510 -0.012 0.000 1.355 131 N CA 0.070 53.181 53.050 0.103 0.000 1.192 131 N CB 0.369 38.833 38.487 -0.039 0.000 1.478 131 N HN 0.225 nan 8.380 nan 0.000 0.543 132 S N -1.485 114.252 115.700 0.061 0.000 2.556 132 S HA 0.020 4.490 4.470 0.000 0.000 0.216 132 S C 0.790 175.412 174.600 0.036 0.000 0.970 132 S CA -0.577 57.632 58.200 0.014 0.000 0.912 132 S CB 0.465 63.666 63.200 0.002 0.000 0.790 132 S HN 0.126 nan 8.310 nan 0.000 0.504 133 S N 2.189 117.941 115.700 0.087 0.000 2.498 133 S HA 0.163 4.633 4.470 0.000 0.000 0.314 133 S C 1.148 175.775 174.600 0.045 0.000 1.141 133 S CA -0.388 57.881 58.200 0.115 0.000 1.087 133 S CB -0.104 63.266 63.200 0.284 0.000 1.178 133 S HN 0.585 nan 8.310 nan 0.000 0.533 134 E N 3.505 123.731 120.200 0.043 0.000 2.435 134 E HA -0.334 4.016 4.350 0.000 0.000 0.242 134 E C 0.488 177.029 176.600 -0.098 0.000 1.125 134 E CA 2.400 58.786 56.400 -0.023 0.000 1.067 134 E CB -0.253 29.469 29.700 0.036 0.000 0.903 134 E HN 0.932 nan 8.360 nan 0.000 0.466 135 Y N -0.674 119.577 120.300 -0.082 0.000 2.220 135 Y HA -0.114 4.436 4.550 0.000 0.000 0.291 135 Y C 2.134 178.030 175.900 -0.007 0.000 1.129 135 Y CA 1.142 59.237 58.100 -0.008 0.000 1.161 135 Y CB -0.334 38.197 38.460 0.118 0.000 0.997 135 Y HN 0.228 nan 8.280 nan 0.000 0.522 136 I N 0.437 121.006 120.570 -0.001 0.000 2.252 136 I HA -0.214 3.956 4.170 0.000 0.000 0.245 136 I C 2.287 178.355 176.117 -0.081 0.000 1.102 136 I CA 1.546 62.765 61.300 -0.134 0.000 1.385 136 I CB -0.739 36.830 38.000 -0.719 0.000 1.064 136 I HN 0.300 nan 8.210 nan 0.000 0.414 137 E N 0.310 120.421 120.200 -0.147 0.000 2.136 137 E HA -0.304 4.046 4.350 0.000 0.000 0.202 137 E C 1.693 178.221 176.600 -0.121 0.000 1.019 137 E CA 1.777 58.101 56.400 -0.126 0.000 0.819 137 E CB -0.166 29.448 29.700 -0.142 0.000 0.739 137 E HN 0.601 nan 8.360 nan 0.000 0.458 138 N N -0.247 118.342 118.700 -0.186 0.000 2.395 138 N HA -0.102 4.638 4.740 0.000 0.000 0.175 138 N C 1.451 176.942 175.510 -0.030 0.000 1.029 138 N CA 0.614 53.528 53.050 -0.227 0.000 0.897 138 N CB -0.309 37.782 38.487 -0.661 0.000 0.991 138 N HN 0.419 nan 8.380 nan 0.000 0.441 139 W N 3.185 124.447 121.300 -0.062 0.000 2.353 139 W HA -0.106 4.554 4.660 0.000 0.000 0.319 139 W C 1.579 178.094 176.519 -0.007 0.000 1.207 139 W CA 1.119 58.473 57.345 0.015 0.000 1.291 139 W CB -0.729 28.750 29.460 0.030 0.000 1.159 139 W HN 0.017 nan 8.180 nan 0.000 0.478 140 N N 1.019 119.903 118.700 0.308 0.000 2.011 140 N HA -0.245 4.495 4.740 0.000 0.000 0.199 140 N C 1.983 177.493 175.510 -0.001 0.000 1.047 140 N CA 2.622 55.788 53.050 0.194 0.000 0.863 140 N CB -1.178 37.392 38.487 0.137 0.000 1.056 140 N HN 0.241 nan 8.380 nan 0.000 0.427 141 L N 1.205 122.411 121.223 -0.027 0.000 2.283 141 L HA -0.213 4.127 4.340 0.000 0.000 0.217 141 L C 2.553 179.370 176.870 -0.088 0.000 1.104 141 L CA 1.151 55.958 54.840 -0.055 0.000 0.772 141 L CB -0.408 41.613 42.059 -0.064 0.000 0.899 141 L HN 0.330 nan 8.230 nan 0.000 0.439 142 Q N 0.124 119.833 119.800 -0.152 0.000 2.163 142 Q HA -0.124 4.216 4.340 0.000 0.000 0.198 142 Q C 1.743 177.608 176.000 -0.226 0.000 0.954 142 Q CA 0.898 56.579 55.803 -0.202 0.000 0.851 142 Q CB 0.042 28.607 28.738 -0.288 0.000 0.928 142 Q HN 0.501 nan 8.270 nan 0.000 0.459 143 N N 0.562 119.111 118.700 -0.251 0.000 2.550 143 N HA -0.034 4.706 4.740 0.000 0.000 0.186 143 N C 1.165 176.635 175.510 -0.066 0.000 1.110 143 N CA 0.458 53.414 53.050 -0.157 0.000 0.912 143 N CB 0.204 38.654 38.487 -0.062 0.000 0.968 143 N HN 0.249 nan 8.380 nan 0.000 0.448 144 R N 0.043 120.507 120.500 -0.060 0.000 2.254 144 R HA 0.263 4.603 4.340 0.000 0.000 0.193 144 R C -0.260 176.016 176.300 -0.041 0.000 0.929 144 R CA -0.068 56.013 56.100 -0.033 0.000 1.038 144 R CB 0.674 30.963 30.300 -0.019 0.000 1.009 144 R HN 0.018 nan 8.270 nan 0.000 0.512 145 R N 1.256 121.721 120.500 -0.059 0.000 2.462 145 R HA -0.113 4.227 4.340 0.000 0.000 0.337 145 R C -1.099 175.176 176.300 -0.042 0.000 1.006 145 R CA 0.235 56.303 56.100 -0.054 0.000 0.677 145 R CB -1.603 28.670 30.300 -0.044 0.000 2.024 145 R HN 0.303 nan 8.270 nan 0.000 0.458 146 Q N 0.282 120.057 119.800 -0.043 0.000 2.648 146 Q HA 0.321 4.661 4.340 0.000 0.000 0.300 146 Q C -0.647 175.336 176.000 -0.028 0.000 0.954 146 Q CA -1.198 54.585 55.803 -0.033 0.000 0.757 146 Q CB 2.105 30.824 28.738 -0.031 0.000 1.482 146 Q HN 0.334 nan 8.270 nan 0.000 0.437 147 R N 2.189 122.677 120.500 -0.021 0.000 2.824 147 R HA 0.024 4.364 4.340 0.000 0.000 0.240 147 R C 0.375 176.667 176.300 -0.014 0.000 1.548 147 R CA 0.379 56.472 56.100 -0.011 0.000 1.119 147 R CB -0.561 29.735 30.300 -0.008 0.000 1.189 147 R HN 0.690 nan 8.270 nan 0.000 0.596 148 T N 0.125 114.675 114.554 -0.006 0.000 5.744 148 T HA 0.284 4.634 4.350 0.000 0.000 0.434 148 T C 0.852 175.547 174.700 -0.008 0.000 0.921 148 T CA 0.076 62.166 62.100 -0.016 0.000 0.879 148 T CB 0.059 68.955 68.868 0.047 0.000 1.189 148 T HN 0.575 nan 8.240 nan 0.000 0.374 149 G N -0.340 108.476 108.800 0.028 0.000 2.462 149 G HA2 0.388 4.348 3.960 0.000 0.000 0.424 149 G HA3 0.388 4.348 3.960 0.000 0.000 0.424 149 G C -1.408 173.434 174.900 -0.097 0.000 1.573 149 G CA -1.134 44.021 45.100 0.091 0.000 0.913 149 G HN 0.574 nan 8.290 nan 0.000 0.672 150 F N 0.178 120.183 119.950 0.092 0.000 2.593 150 F HA 0.836 5.363 4.527 0.000 0.000 0.320 150 F C 0.612 176.473 175.800 0.102 0.000 1.060 150 F CA -0.922 57.080 58.000 0.004 0.000 0.940 150 F CB 2.561 41.543 39.000 -0.030 0.000 1.268 150 F HN 0.403 nan 8.300 nan 0.000 0.475 151 T N 2.465 116.979 114.554 -0.067 0.000 2.797 151 T HA 0.738 5.088 4.350 0.000 0.000 0.279 151 T C -1.199 173.335 174.700 -0.277 0.000 0.991 151 T CA -0.335 61.776 62.100 0.018 0.000 0.979 151 T CB 0.632 69.503 68.868 0.004 0.000 0.943 151 T HN 0.229 nan 8.240 nan 0.000 0.444 152 F N 0.551 120.579 119.950 0.130 0.000 2.675 152 F HA 0.635 5.162 4.527 0.000 0.000 0.324 152 F C -0.169 175.728 175.800 0.162 0.000 1.106 152 F CA -1.302 56.775 58.000 0.129 0.000 0.970 152 F CB 1.281 40.336 39.000 0.092 0.000 1.385 152 F HN 0.546 nan 8.300 nan 0.000 0.489 153 H N -0.088 119.125 119.070 0.239 0.000 2.771 153 H HA 0.379 4.935 4.556 0.000 0.000 0.361 153 H C -0.665 174.735 175.328 0.119 0.000 1.108 153 H CA -1.609 54.521 56.048 0.137 0.000 1.201 153 H CB 1.565 31.376 29.762 0.082 0.000 1.681 153 H HN 0.546 nan 8.280 nan 0.000 0.534 154 K N 3.553 123.772 120.400 -0.301 0.000 3.415 154 K HA -0.137 4.183 4.320 0.000 0.000 0.271 154 K C -2.243 174.302 176.600 -0.093 0.000 0.876 154 K CA 0.520 56.663 56.287 -0.241 0.000 0.670 154 K CB -0.865 31.395 32.500 -0.398 0.000 1.510 154 K HN 0.566 nan 8.250 nan 0.000 0.455 155 P HA -0.155 nan 4.420 nan 0.000 0.272 155 P C -0.431 176.814 177.300 -0.091 0.000 1.225 155 P CA 0.319 63.387 63.100 -0.054 0.000 0.800 155 P CB 0.472 32.066 31.700 -0.178 0.000 0.894 156 N N 1.042 119.690 118.700 -0.087 0.000 2.904 156 N HA 0.144 4.884 4.740 0.000 0.000 0.257 156 N C 0.301 175.916 175.510 0.176 0.000 1.363 156 N CA -0.327 52.732 53.050 0.015 0.000 0.856 156 N CB -0.531 37.866 38.487 -0.149 0.000 1.166 156 N HN 0.203 nan 8.380 nan 0.000 0.499 157 I N 1.038 121.537 120.570 -0.117 0.000 3.265 157 I HA 0.347 4.517 4.170 0.000 0.000 0.282 157 I C -0.337 175.682 176.117 -0.163 0.000 1.207 157 I CA 0.440 61.609 61.300 -0.219 0.000 1.449 157 I CB 0.140 37.847 38.000 -0.487 0.000 1.121 157 I HN 0.133 nan 8.210 nan 0.000 0.442 158 F N 4.199 124.251 119.950 0.170 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.899 173.993 175.800 0.154 0.000 1.122 158 F CA -2.560 55.525 58.000 0.140 0.000 1.120 158 F CB 0.244 39.331 39.000 0.146 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 -0.733 176.733 177.300 0.275 0.000 1.218 159 P CA -0.108 63.108 63.100 0.194 0.000 0.780 159 P CB 0.532 32.283 31.700 0.086 0.000 0.901 160 Y N 2.021 122.428 120.300 0.180 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.356 176.366 175.900 0.183 0.000 1.217 160 Y CA 1.202 59.413 58.100 0.187 0.000 1.506 160 Y CB 0.292 38.843 38.460 0.151 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.113 120.582 115.700 -0.385 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.585 172.837 174.600 -0.297 0.000 1.176 161 S CA -0.179 57.929 58.200 -0.152 0.000 1.014 161 S CB 0.259 63.569 63.200 0.183 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.354 125.957 122.820 -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 -0.390 0.000 1.200 162 A CA -0.435 51.393 52.037 -0.348 0.000 0.751 162 A CB 1.345 20.224 19.000 -0.202 0.000 1.161 162 A HN 0.960 nan 8.150 nan 0.000 0.459 163 S N 1.058 116.196 115.700 -0.936 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.543 172.260 174.600 -1.327 0.000 1.209 163 S CA -0.260 57.393 58.200 -0.911 0.000 0.884 163 S CB 0.928 63.758 63.200 -0.616 0.000 1.244 163 S HN 1.647 nan 8.310 nan 0.000 0.540 164 F N -0.627 118.780 119.950 -0.906 0.000 2.685 164 F HA 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -1.002 174.769 175.800 -0.049 0.000 1.126 164 F CA -0.636 57.058 58.000 -0.510 0.000 0.950 164 F CB 1.587 40.519 39.000 -0.114 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.862 117.651 114.554 0.393 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.022 173.824 174.700 0.243 0.000 0.985 165 T CA -0.461 61.801 62.100 0.270 0.000 1.008 165 T CB 1.198 70.235 68.868 0.282 0.000 1.005 165 T HN 0.646 nan 8.240 nan 0.000 0.444 166 L N 4.056 125.402 121.223 0.205 0.000 2.268 166 L HA 0.376 4.716 4.340 0.000 0.000 0.289 166 L C 1.189 178.039 176.870 -0.033 0.000 1.064 166 L CA -0.658 54.210 54.840 0.048 0.000 0.824 166 L CB 0.503 42.554 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 -0.015 4.725 4.740 0.000 0.000 0.177 167 N C 0.518 175.968 175.510 -0.100 0.000 1.036 167 N CA 0.667 53.667 53.050 -0.083 0.000 0.901 167 N CB 0.477 38.907 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.030 121.455 120.500 -0.125 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.399 174.789 176.300 -0.187 0.000 1.046 168 R CA -0.178 55.844 56.100 -0.130 0.000 0.914 168 R CB 1.272 31.507 30.300 -0.109 0.000 1.191 168 R HN 0.074 nan 8.270 nan 0.000 0.435 169 S N 3.081 118.659 115.700 -0.204 0.000 2.625 169 S HA 0.562 5.032 4.470 0.000 0.000 0.271 169 S C -1.543 172.881 174.600 -0.293 0.000 1.161 169 S CA -0.889 57.119 58.200 -0.320 0.000 0.820 169 S CB 2.402 65.374 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.958 118.600 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.040 172.726 176.000 -0.389 0.000 1.007 170 Q CA -1.746 53.886 55.803 -0.284 0.000 0.801 170 Q CB 0.208 28.850 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.130 178.475 177.300 0.074 0.000 1.158 171 P CA 3.344 66.409 63.100 -0.058 0.000 0.887 171 P CB -0.048 31.651 31.700 -0.002 0.000 0.792 172 A N -1.779 121.064 122.820 0.038 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.350 178.071 177.584 0.229 0.000 1.154 172 A CA 0.965 53.080 52.037 0.130 0.000 0.679 172 A CB -1.498 17.550 19.000 0.079 0.000 0.795 172 A HN 0.307 nan 8.150 nan 0.000 0.458 173 H N -0.527 118.538 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.167 175.523 175.328 0.046 0.000 1.176 173 H CA 0.940 56.945 56.048 -0.071 0.000 1.142 173 H CB -1.174 28.571 29.762 -0.027 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.175 119.302 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.330 176.826 176.300 0.325 0.000 1.114 174 D CA 0.064 54.222 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 0.511 119.261 118.700 0.083 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.477 173.909 175.510 -0.206 0.000 1.466 175 N CA -0.300 52.840 53.050 0.150 0.000 0.751 175 N CB 0.178 38.844 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.423 121.183 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.130 176.840 176.870 -0.267 0.000 1.059 176 L CA -0.672 53.788 54.840 -0.634 0.000 0.801 176 L CB 1.408 42.921 42.059 -0.910 0.000 1.223 176 L HN 0.301 nan 8.230 nan 0.000 0.456 177 M N 1.036 120.546 119.600 -0.151 0.000 2.322 177 M HA 0.636 5.116 4.480 0.000 0.000 0.285 177 M C -0.894 175.208 176.300 -0.331 0.000 1.119 177 M CA -0.082 55.139 55.300 -0.131 0.000 0.953 177 M CB 1.755 34.311 32.600 -0.074 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.273 110.614 108.800 -0.764 0.000 2.360 178 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 178 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 178 G C -1.445 172.854 174.900 -1.002 0.000 1.256 178 G CA 0.125 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 -1.997 112.319 114.554 -0.396 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.242 174.582 174.700 0.206 0.000 1.108 179 T CA -0.370 61.651 62.100 -0.133 0.000 1.004 179 T CB 1.861 70.786 68.868 0.096 0.000 1.159 179 T HN 1.526 nan 8.240 nan 0.000 0.499 180 M N 0.605 120.235 119.600 0.050 0.000 2.501 180 M HA 0.915 5.395 4.480 0.000 0.000 0.293 180 M C -1.955 174.010 176.300 -0.558 0.000 1.192 180 M CA -0.860 54.228 55.300 -0.355 0.000 0.886 180 M CB 2.243 34.481 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.946 122.938 121.300 -0.515 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.821 173.771 176.519 0.122 0.000 1.233 181 W CA -1.139 56.059 57.345 -0.247 0.000 1.176 181 W CB 1.003 30.241 29.460 -0.370 0.000 1.477 181 W HN 0.844 nan 8.180 nan 0.000 0.582 182 L N 3.378 124.882 121.223 0.469 0.000 2.491 182 L HA 0.550 4.890 4.340 0.000 0.000 0.267 182 L C -1.887 175.126 176.870 0.239 0.000 0.971 182 L CA -0.641 54.358 54.840 0.265 0.000 0.857 182 L CB 1.299 43.479 42.059 0.202 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.875 123.695 118.700 0.200 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.018 174.592 175.510 0.167 0.000 0.985 183 N CA -0.258 52.853 53.050 0.102 0.000 0.921 183 N CB 2.104 40.591 38.487 0.001 0.000 1.149 183 N HN 0.766 nan 8.380 nan 0.000 0.492 184 A N 0.613 123.615 122.820 0.303 0.000 2.512 184 A HA 0.730 5.050 4.320 0.000 0.000 0.294 184 A C 0.687 178.507 177.584 0.393 0.000 1.054 184 A CA -0.029 52.228 52.037 0.367 0.000 0.756 184 A CB 0.623 19.835 19.000 0.353 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.878 110.898 108.800 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 1.271 176.259 174.900 0.146 0.000 1.172 185 G CA 1.319 46.557 45.100 0.231 0.000 0.966 185 G HN 2.340 nan 8.290 nan 0.000 0.542 186 S N 0.363 116.150 115.700 0.145 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.304 175.117 174.600 0.354 0.000 0.994 186 S CA 1.033 59.295 58.200 0.102 0.000 0.956 186 S CB 0.870 64.087 63.200 0.027 0.000 0.870 186 S HN 0.906 nan 8.310 nan 0.000 0.494 187 E N 0.651 121.115 120.200 0.439 0.000 2.256 187 E HA 0.682 5.032 4.350 0.000 0.000 0.267 187 E C -1.534 175.235 176.600 0.282 0.000 0.892 187 E CA -0.927 55.679 56.400 0.343 0.000 0.775 187 E CB 1.503 31.326 29.700 0.204 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.769 123.437 120.570 0.163 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.735 175.436 176.117 0.090 0.000 1.056 188 I CA -0.595 60.742 61.300 0.062 0.000 1.057 188 I CB 2.099 40.080 38.000 -0.032 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.705 124.580 119.800 0.124 0.000 2.323 189 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 189 Q C -1.592 174.540 176.000 0.221 0.000 1.048 189 Q CA -0.644 55.240 55.803 0.135 0.000 0.792 189 Q CB 3.716 32.511 28.738 0.095 0.000 1.280 189 Q HN 0.472 nan 8.270 nan 0.000 0.441 190 V N 1.110 121.074 119.914 0.084 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.790 174.289 176.094 -0.024 0.000 1.099 190 V CA -0.342 61.945 62.300 -0.021 0.000 0.920 190 V CB 1.913 33.549 31.823 -0.312 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.130 126.957 122.820 0.012 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.076 177.498 177.584 -0.016 0.000 1.068 191 A CA -0.146 51.921 52.037 0.051 0.000 0.743 191 A CB 1.882 20.997 19.000 0.191 0.000 1.258 191 A HN 1.658 nan 8.150 nan 0.000 0.429 192 G N 0.703 109.394 108.800 -0.181 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.729 173.708 174.900 -0.771 0.000 1.194 192 G CA -0.481 43.841 45.100 -1.298 0.000 0.922 192 G HN 1.000 nan 8.290 nan 0.000 0.467 193 F N 0.533 120.263 119.950 -0.366 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.035 174.971 175.800 0.345 0.000 1.076 193 F CA -1.812 56.274 58.000 0.142 0.000 0.921 193 F CB 2.779 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 1.924 122.654 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.130 176.415 176.300 0.409 0.000 1.336 194 D CA -0.508 53.721 54.000 0.382 0.000 0.976 194 D CB 0.433 41.371 40.800 0.229 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.506 121.904 120.300 0.164 0.000 2.241 195 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 195 Y C 2.455 178.218 175.900 -0.229 0.000 1.166 195 Y CA 1.082 59.257 58.100 0.126 0.000 1.203 195 Y CB 0.251 38.787 38.460 0.125 0.000 0.977 195 Y HN 0.416 nan 8.280 nan 0.000 0.529 196 S N -1.165 114.381 115.700 -0.258 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.092 175.421 174.600 -0.452 0.000 0.967 196 S CA 0.188 57.891 58.200 -0.828 0.000 0.920 196 S CB -0.613 62.376 63.200 -0.352 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.001 120.160 119.300 -0.237 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.400 176.261 174.990 -0.215 0.000 1.409 197 C CA 0.158 59.008 59.018 -0.280 0.000 2.024 197 C CB -3.001 24.381 27.740 -0.597 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.846 121.891 122.820 -0.138 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.207 178.739 177.584 -0.086 0.000 1.484 198 A CA 1.438 53.410 52.037 -0.107 0.000 0.813 198 A CB -1.795 17.143 19.000 -0.104 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.140 120.660 120.570 -0.084 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.390 177.509 176.117 0.003 0.000 1.111 199 I CA 2.506 63.792 61.300 -0.023 0.000 1.382 199 I CB -0.219 37.795 38.000 0.023 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.525 119.226 118.700 0.001 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.030 175.527 175.510 -0.022 0.000 1.151 200 N CA 0.394 53.447 53.050 0.005 0.000 0.867 200 N CB 0.359 38.861 38.487 0.026 0.000 1.043 200 N HN 0.299 nan 8.380 nan 0.000 0.516 201 A N 2.081 124.875 122.820 -0.043 0.000 2.316 201 A HA 0.457 4.777 4.320 0.000 0.000 0.284 201 A C -2.164 175.385 177.584 -0.057 0.000 1.115 201 A CA -1.262 50.737 52.037 -0.064 0.000 0.812 201 A CB 0.178 19.122 19.000 -0.094 0.000 1.064 201 A HN -0.059 nan 8.150 nan 0.000 0.489 202 P HA 0.181 nan 4.420 nan 0.000 0.263 202 P C 0.450 177.718 177.300 -0.054 0.000 1.195 202 P CA 1.451 64.520 63.100 -0.052 0.000 0.762 202 P CB 0.925 32.590 31.700 -0.058 0.000 0.799 203 A N 3.919 126.715 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.816 178.375 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.229 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.038 0.000 1.076 203 A HN 0.712 nan 8.150 nan 0.000 0.729 204 N N -1.798 116.874 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.158 175.312 175.510 -0.066 0.000 1.072 204 N CA 1.349 54.366 53.050 -0.054 0.000 0.710 204 N CB -1.103 37.358 38.487 -0.043 0.000 0.993 204 N HN 0.795 nan 8.380 nan 0.000 0.547 205 T N 0.069 114.576 114.554 -0.079 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.569 174.038 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.488 62.100 -0.093 0.000 0.978 205 T CB 2.099 70.923 68.868 -0.074 0.000 0.997 205 T HN 0.077 nan 8.240 nan 0.000 0.443 206 Q N 2.589 122.262 119.800 -0.212 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.678 174.950 176.000 -0.620 0.000 0.985 206 Q CA -0.677 54.880 55.803 -0.410 0.000 0.849 206 Q CB 1.494 29.966 28.738 -0.444 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.069 122.499 119.800 -0.617 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.579 173.874 176.000 -0.911 0.000 0.914 207 Q CA 0.142 55.601 55.803 -0.574 0.000 0.904 207 Q CB 0.613 29.148 28.738 -0.338 0.000 1.213 207 Q HN 0.633 nan 8.270 nan 0.000 0.428 208 F N 0.853 120.508 119.950 -0.493 0.000 2.620 208 F HA 0.594 5.121 4.527 0.000 0.000 0.320 208 F C -0.236 175.168 175.800 -0.660 0.000 1.069 208 F CA -0.863 56.720 58.000 -0.695 0.000 0.953 208 F CB 2.314 40.582 39.000 -1.219 0.000 1.322 208 F HN 0.558 nan 8.300 nan 0.000 0.479 209 E N 0.517 120.594 120.200 -0.204 0.000 2.363 209 E HA 0.308 4.658 4.350 0.000 0.000 0.281 209 E C -2.225 174.429 176.600 0.090 0.000 0.953 209 E CA -0.752 55.608 56.400 -0.066 0.000 0.778 209 E CB 1.963 31.613 29.700 -0.084 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.607 122.691 119.070 0.023 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.527 173.725 175.328 -0.126 0.000 1.004 210 H CA -0.324 55.683 56.048 -0.070 0.000 1.288 210 H CB 0.828 30.601 29.762 0.019 0.000 1.607 210 H HN 0.428 nan 8.280 nan 0.000 0.522 211 I N 5.488 125.726 120.570 -0.553 0.000 2.433 211 I HA 0.413 4.583 4.170 0.000 0.000 0.292 211 I C -0.737 175.033 176.117 -0.578 0.000 1.001 211 I CA -0.985 60.055 61.300 -0.433 0.000 1.119 211 I CB 1.964 39.807 38.000 -0.263 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.774 125.455 119.914 -0.390 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.498 175.553 176.094 -0.071 0.000 1.027 212 V CA -0.697 61.417 62.300 -0.310 0.000 0.855 212 V CB 1.640 33.226 31.823 -0.395 0.000 0.995 212 V HN 0.664 nan 8.190 nan 0.000 0.424 213 Q N 4.748 124.528 119.800 -0.034 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.814 175.258 176.000 0.120 0.000 0.964 213 Q CA -0.450 55.380 55.803 0.044 0.000 0.900 213 Q CB 1.920 30.657 28.738 -0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.308 123.631 121.223 0.167 0.000 2.417 214 L HA 0.231 4.571 4.340 0.000 0.000 0.268 214 L C 1.377 178.288 176.870 0.069 0.000 1.158 214 L CA -0.441 54.489 54.840 0.151 0.000 0.819 214 L CB 0.371 42.483 42.059 0.088 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.154 121.690 120.500 0.061 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.160 176.483 176.300 0.038 0.000 1.011 215 R CA 0.384 56.518 56.100 0.056 0.000 1.007 215 R CB -0.108 30.245 30.300 0.088 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.177 120.326 120.500 0.005 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.841 175.389 176.300 -0.116 0.000 0.998 216 R CA -1.015 55.061 56.100 -0.040 0.000 0.900 216 R CB 1.934 32.230 30.300 -0.007 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.438 123.271 119.914 -0.135 0.000 2.715 217 V HA 0.244 4.364 4.120 0.000 0.000 0.299 217 V C 0.494 176.412 176.094 -0.294 0.000 1.054 217 V CA -0.046 62.124 62.300 -0.217 0.000 1.077 217 V CB 0.807 32.547 31.823 -0.138 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.870 125.772 121.223 -0.535 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.222 176.882 176.870 -0.352 0.000 1.014 218 L CA -0.352 54.209 54.840 -0.466 0.000 0.814 218 L CB 2.245 43.962 42.059 -0.569 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.017 111.467 114.554 -0.117 0.000 2.930 219 T HA 0.410 4.760 4.350 0.000 0.000 0.290 219 T C 0.367 175.102 174.700 0.057 0.000 1.052 219 T CA 0.028 62.127 62.100 -0.002 0.000 1.017 219 T CB 1.660 70.535 68.868 0.012 0.000 1.137 219 T HN 0.777 nan 8.240 nan 0.000 0.511 220 T N -1.744 112.857 114.554 0.079 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.342 175.094 174.700 0.086 0.000 0.759 220 T CA 0.317 62.462 62.100 0.075 0.000 1.899 220 T CB -2.740 66.167 68.868 0.064 0.000 1.822 220 T HN 1.780 nan 8.240 nan 0.000 0.778 221 A N 0.808 123.697 122.820 0.115 0.000 2.362 221 A HA 0.590 4.910 4.320 0.000 0.000 0.276 221 A C 0.680 178.286 177.584 0.036 0.000 1.153 221 A CA -0.261 51.847 52.037 0.118 0.000 0.813 221 A CB 0.593 19.749 19.000 0.260 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.689 118.272 114.554 0.050 0.000 2.733 222 T HA 0.544 4.894 4.350 0.000 0.000 0.294 222 T C -0.211 174.506 174.700 0.029 0.000 0.956 222 T CA 0.285 62.398 62.100 0.022 0.000 0.987 222 T CB -0.039 68.856 68.868 0.045 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.282 122.842 120.570 -0.017 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.134 176.262 176.117 0.018 0.000 1.049 223 I CA -0.806 60.505 61.300 0.018 0.000 1.063 223 I CB 2.425 40.425 38.000 0.000 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.492 121.083 114.554 0.061 0.000 2.767 224 T HA 0.453 4.803 4.350 0.000 0.000 0.284 224 T C -0.640 174.113 174.700 0.089 0.000 0.973 224 T CA -0.359 61.778 62.100 0.062 0.000 0.996 224 T CB 0.951 69.859 68.868 0.068 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.530 126.814 121.223 0.103 0.000 2.356 225 L HA 0.662 5.002 4.340 0.000 0.000 0.277 225 L C -1.541 175.471 176.870 0.235 0.000 0.996 225 L CA -0.746 54.192 54.840 0.164 0.000 0.822 225 L CB 1.245 43.400 42.059 0.160 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.215 127.529 121.223 0.152 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.374 174.359 176.870 -0.228 0.000 0.998 226 L CA -1.719 53.114 54.840 -0.011 0.000 0.817 226 L CB 2.850 44.886 42.059 -0.039 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.249 nan 4.420 nan 0.000 0.276 227 P C -1.397 175.717 177.300 -0.310 0.000 1.244 227 P CA 0.016 62.724 63.100 -0.653 0.000 0.801 227 P CB 0.846 31.935 31.700 -1.020 0.000 1.006 228 D N -1.695 118.576 120.400 -0.215 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.850 175.397 176.300 -0.089 0.000 3.140 228 D CA 0.642 54.568 54.000 -0.123 0.000 2.729 228 D CB -1.167 39.572 40.800 -0.100 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.073 124.871 122.820 -0.038 0.000 2.536 229 A HA 0.462 4.782 4.320 0.000 0.000 0.329 229 A C 1.142 178.697 177.584 -0.047 0.000 1.321 229 A CA -0.474 51.557 52.037 -0.010 0.000 0.804 229 A CB 0.423 19.505 19.000 0.137 0.000 1.126 229 A HN 0.427 nan 8.150 nan 0.000 0.480 230 E N 1.106 121.268 120.200 -0.063 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.910 178.462 176.600 -0.079 0.000 0.998 230 E CA 1.441 57.821 56.400 -0.033 0.000 0.806 230 E CB -0.000 29.699 29.700 -0.002 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.292 120.632 120.500 -0.266 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.601 176.293 176.300 -1.013 0.000 1.131 231 R CA 1.103 56.884 56.100 -0.531 0.000 0.982 231 R CB 0.013 29.808 30.300 -0.842 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.862 118.932 119.950 -0.261 0.000 2.855 232 F HA 0.295 4.822 4.527 0.000 0.000 0.317 232 F C 0.671 176.332 175.800 -0.231 0.000 1.169 232 F CA -0.574 57.258 58.000 -0.280 0.000 1.299 232 F CB 1.374 40.352 39.000 -0.037 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.052 115.593 115.700 -0.265 0.000 2.578 233 S HA 0.220 4.690 4.470 0.000 0.000 0.231 233 S C -0.131 174.406 174.600 -0.105 0.000 0.994 233 S CA -0.245 57.886 58.200 -0.116 0.000 0.956 233 S CB -0.135 63.061 63.200 -0.006 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.172 120.079 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.340 172.369 175.800 -0.151 0.000 1.057 234 F CA -3.690 54.246 58.000 -0.106 0.000 0.957 234 F CB -0.485 38.478 39.000 -0.061 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.273 nan 4.420 nan 0.000 0.264 235 P C -1.077 176.322 177.300 0.166 0.000 1.193 235 P CA 0.014 63.124 63.100 0.016 0.000 0.763 235 P CB 0.506 32.278 31.700 0.120 0.000 0.810 236 R N 1.469 122.024 120.500 0.090 0.000 2.740 236 R HA 0.641 4.981 4.340 0.000 0.000 0.273 236 R C -1.448 174.889 176.300 0.063 0.000 0.998 236 R CA -1.110 55.047 56.100 0.095 0.000 0.900 236 R CB 2.083 32.392 30.300 0.015 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.068 123.976 119.914 -0.010 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.321 175.605 176.094 -0.280 0.000 1.016 237 V CA -0.452 61.795 62.300 -0.089 0.000 0.840 237 V CB 1.362 33.177 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 3.918 124.116 120.570 -0.620 0.000 2.693 238 I HA 0.449 4.619 4.170 0.000 0.000 0.303 238 I C 0.150 175.953 176.117 -0.522 0.000 1.025 238 I CA -0.691 60.159 61.300 -0.749 0.000 1.086 238 I CB 2.136 39.239 38.000 -1.495 0.000 1.268 238 I HN 0.524 nan 8.210 nan 0.000 0.440 239 N N 1.998 120.608 118.700 -0.149 0.000 2.525 239 N HA 0.211 4.951 4.740 0.000 0.000 0.271 239 N C -0.325 175.392 175.510 0.344 0.000 1.194 239 N CA -0.423 52.670 53.050 0.072 0.000 0.964 239 N CB 0.769 39.316 38.487 0.101 0.000 1.126 239 N HN 0.666 nan 8.380 nan 0.000 0.452 240 S N 0.612 116.515 115.700 0.339 0.000 2.600 240 S HA 0.225 4.695 4.470 0.000 0.000 0.265 240 S C 1.379 176.240 174.600 0.435 0.000 1.325 240 S CA -0.482 57.965 58.200 0.412 0.000 1.002 240 S CB 1.164 64.465 63.200 0.168 0.000 0.921 240 S HN 0.669 nan 8.310 nan 0.000 0.554 241 A N 1.334 124.415 122.820 0.435 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.720 179.369 177.584 0.109 0.000 1.177 241 A CA 1.888 54.042 52.037 0.194 0.000 0.636 241 A CB -1.114 17.953 19.000 0.112 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.265 118.209 120.400 0.124 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.214 177.564 176.300 0.083 0.000 1.039 242 D CA 0.942 54.992 54.000 0.084 0.000 0.866 242 D CB -0.725 40.122 40.800 0.078 0.000 0.913 242 D HN 0.828 nan 8.370 nan 0.000 0.523 243 G N 0.117 108.982 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.202 176.148 174.900 0.077 0.000 0.975 243 G CA 0.647 45.802 45.100 0.091 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.557 121.312 122.820 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 2.533 54.611 52.037 0.069 0.000 0.683 244 A CB 0.105 19.148 19.000 0.071 0.000 0.808 244 A HN 1.452 nan 8.150 nan 0.000 0.455 245 T N -2.364 112.233 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.272 173.457 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.214 70.119 68.868 0.062 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.601 115.172 114.554 0.029 0.000 2.893 246 T HA 0.751 5.101 4.350 0.000 0.000 0.293 246 T C -0.870 173.858 174.700 0.048 0.000 1.027 246 T CA -0.897 61.206 62.100 0.005 0.000 0.988 246 T CB 1.189 70.038 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.818 123.014 121.300 -0.174 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.718 174.864 176.519 0.104 0.000 1.100 247 W CA -1.803 55.487 57.345 -0.092 0.000 1.195 247 W CB 0.538 29.855 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.559 123.033 120.300 0.291 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.769 174.385 175.900 0.423 0.000 1.014 248 Y CA -2.660 55.566 58.100 0.210 0.000 1.111 248 Y CB 0.971 39.548 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.088 126.833 119.950 -0.343 0.000 2.427 249 F HA 0.424 4.951 4.527 0.000 0.000 0.348 249 F C -1.070 174.351 175.800 -0.631 0.000 1.125 249 F CA -1.298 56.508 58.000 -0.323 0.000 0.989 249 F CB 0.939 39.730 39.000 -0.347 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.720 125.944 118.700 -0.793 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.085 171.928 175.510 -0.830 0.000 1.396 250 N CA -2.249 50.237 53.050 -0.940 0.000 0.823 250 N CB 0.952 38.804 38.487 -1.058 0.000 1.162 250 N HN 0.122 nan 8.380 nan 0.000 0.503 251 P HA 0.084 nan 4.420 nan 0.000 0.271 251 P C -0.858 176.283 177.300 -0.266 0.000 1.218 251 P CA -0.293 62.424 63.100 -0.638 0.000 0.780 251 P CB 1.444 32.715 31.700 -0.714 0.000 0.901 252 V N 4.253 124.116 119.914 -0.085 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.929 175.211 176.094 0.077 0.000 1.042 252 V CA -0.953 61.361 62.300 0.023 0.000 0.872 252 V CB 1.331 33.209 31.823 0.093 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.272 127.875 120.570 0.054 0.000 2.385 253 I HA 0.502 4.672 4.170 0.000 0.000 0.294 253 I C -0.232 175.928 176.117 0.071 0.000 0.988 253 I CA -0.319 61.018 61.300 0.062 0.000 1.265 253 I CB 1.331 39.349 38.000 0.029 0.000 1.388 253 I HN 0.460 nan 8.210 nan 0.000 0.480 254 L N 5.464 126.733 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.190 177.094 176.870 0.058 0.000 1.012 254 L CA -0.784 54.098 54.840 0.069 0.000 0.820 254 L CB 1.299 43.399 42.059 0.068 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.071 121.601 120.500 0.050 0.000 2.491 255 R HA 0.366 4.706 4.340 0.000 0.000 0.283 255 R C -2.441 173.915 176.300 0.093 0.000 1.072 255 R CA -1.255 54.870 56.100 0.043 0.000 1.048 255 R CB -0.480 29.846 30.300 0.043 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.004 nan 4.420 nan 0.000 0.271 256 P C -1.171 176.265 177.300 0.227 0.000 1.220 256 P CA -0.192 63.031 63.100 0.205 0.000 0.768 256 P CB 0.812 32.613 31.700 0.168 0.000 0.848 257 N N 3.397 122.232 118.700 0.225 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.026 175.638 175.510 0.170 0.000 1.083 257 N CA -0.263 52.889 53.050 0.169 0.000 0.951 257 N CB 0.044 38.602 38.487 0.118 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.984 119.762 118.700 0.130 0.000 2.714 258 N HA -0.160 4.580 4.740 0.000 0.000 0.253 258 N C -1.132 174.456 175.510 0.130 0.000 1.024 258 N CA 0.410 53.519 53.050 0.099 0.000 0.726 258 N CB -1.253 37.271 38.487 0.061 0.000 0.908 258 N HN 0.289 nan 8.380 nan 0.000 0.542 259 V N 0.591 120.603 119.914 0.164 0.000 2.585 259 V HA 0.031 4.151 4.120 0.000 0.000 0.296 259 V C 0.858 177.007 176.094 0.090 0.000 1.035 259 V CA 0.560 62.972 62.300 0.187 0.000 1.084 259 V CB 0.900 32.861 31.823 0.230 0.000 0.953 259 V HN 0.163 nan 8.190 nan 0.000 0.483 260 E N 3.535 123.797 120.200 0.104 0.000 2.281 260 E HA 0.460 4.810 4.350 0.000 0.000 0.266 260 E C -1.559 175.064 176.600 0.039 0.000 0.893 260 E CA -0.539 55.892 56.400 0.052 0.000 0.798 260 E CB 2.466 32.183 29.700 0.028 0.000 1.245 260 E HN 0.423 nan 8.360 nan 0.000 0.410 261 V N 3.112 123.041 119.914 0.025 0.000 2.398 261 V HA 0.301 4.421 4.120 0.000 0.000 0.286 261 V C -0.263 175.742 176.094 -0.149 0.000 1.026 261 V CA -0.549 61.704 62.300 -0.078 0.000 0.868 261 V CB 1.563 33.360 31.823 -0.043 0.000 0.982 261 V HN 0.625 nan 8.190 nan 0.000 0.443 262 E N 3.925 123.948 120.200 -0.294 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.639 174.690 176.600 -0.451 0.000 0.883 262 E CA -0.493 55.764 56.400 -0.238 0.000 0.761 262 E CB 2.334 31.962 29.700 -0.119 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.020 122.937 119.950 -0.055 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.470 175.361 175.800 0.052 0.000 1.117 263 F CA -0.732 57.215 58.000 -0.088 0.000 1.071 263 F CB 0.538 39.372 39.000 -0.278 0.000 1.188 263 F HN 0.173 nan 8.300 nan 0.000 0.464 264 L N 4.110 125.461 121.223 0.214 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.272 264 L C -0.967 176.029 176.870 0.211 0.000 1.020 264 L CA -0.886 54.053 54.840 0.166 0.000 0.812 264 L CB 1.636 43.742 42.059 0.077 0.000 1.264 264 L HN 0.429 nan 8.230 nan 0.000 0.439 265 L N 2.810 124.117 121.223 0.141 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.435 176.472 176.870 0.062 0.000 0.980 265 L CA -0.028 54.878 54.840 0.110 0.000 0.836 265 L CB 0.976 43.098 42.059 0.105 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.243 122.969 118.700 0.044 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.510 175.510 0.019 0.000 1.048 266 N CA 1.337 54.401 53.050 0.023 0.000 0.714 266 N CB -1.250 37.246 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.693 107.120 108.800 0.023 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.769 174.900 0.014 0.000 0.988 267 G CA 0.500 45.606 45.100 0.011 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.187 120.002 119.800 0.026 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.639 176.662 176.000 0.039 0.000 0.917 268 Q CA -0.617 55.200 55.803 0.025 0.000 0.919 268 Q CB 1.542 30.295 28.738 0.025 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.531 124.115 120.570 0.024 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.047 177.188 176.117 0.041 0.000 1.106 269 I CA -0.029 61.288 61.300 0.028 0.000 1.402 269 I CB 0.446 38.444 38.000 -0.003 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.949 125.568 120.570 0.083 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.431 176.579 176.117 0.052 0.000 1.131 270 I CA 0.672 62.022 61.300 0.082 0.000 1.453 270 I CB -0.610 37.473 38.000 0.139 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.426 118.326 118.700 0.087 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.717 174.771 175.510 -0.037 0.000 1.076 271 N CA -0.196 52.847 53.050 -0.011 0.000 0.792 271 N CB 2.644 41.177 38.487 0.076 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.029 115.387 114.554 -0.328 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.990 172.386 174.700 -0.540 0.000 1.064 272 T CA -0.373 61.570 62.100 -0.261 0.000 1.008 272 T CB 0.371 69.156 68.868 -0.137 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.478 122.799 120.300 0.036 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.055 175.816 175.900 -0.048 0.000 0.979 273 Y CA -1.021 57.078 58.100 -0.001 0.000 1.080 273 Y CB 2.288 40.762 38.460 0.024 0.000 1.190 273 Y HN 0.454 nan 8.280 nan 0.000 0.446 274 Q N 2.306 122.144 119.800 0.063 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.122 176.076 176.000 -0.076 0.000 0.993 274 Q CA 0.108 55.909 55.803 -0.004 0.000 0.854 274 Q CB 1.531 30.265 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.150 125.868 122.820 -0.170 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.116 177.299 177.584 -0.668 0.000 1.495 275 A CA 1.325 53.115 52.037 -0.412 0.000 0.787 275 A CB -1.363 17.549 19.000 -0.146 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.346 119.819 120.500 -0.559 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.683 175.312 176.300 -0.509 0.000 1.010 276 R CA -0.446 55.407 56.100 -0.411 0.000 0.871 276 R CB 0.187 30.412 30.300 -0.126 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.113 123.068 119.950 0.008 0.000 2.397 277 F HA 0.663 5.190 4.527 0.000 0.000 0.331 277 F C 1.415 177.204 175.800 -0.018 0.000 1.090 277 F CA 0.490 58.487 58.000 -0.005 0.000 1.065 277 F CB 2.051 41.054 39.000 0.005 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.934 109.833 108.800 0.164 0.000 2.358 278 G HA2 -0.075 3.885 3.960 0.000 0.000 0.198 278 G HA3 -0.075 3.885 3.960 0.000 0.000 0.198 278 G C -1.061 173.850 174.900 0.019 0.000 1.220 278 G CA -0.923 44.222 45.100 0.076 0.000 1.187 278 G HN 0.613 nan 8.290 nan 0.000 0.544 279 T N 1.869 116.415 114.554 -0.014 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.414 175.038 174.700 -0.127 0.000 0.957 279 T CA 0.478 62.550 62.100 -0.046 0.000 1.002 279 T CB 0.465 69.323 68.868 -0.017 0.000 0.919 279 T HN 1.079 nan 8.240 nan 0.000 0.468 280 I N 0.335 120.781 120.570 -0.207 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.244 174.700 176.117 -0.288 0.000 1.101 280 I CA -1.488 59.566 61.300 -0.409 0.000 1.031 280 I CB 1.883 39.332 38.000 -0.918 0.000 1.231 280 I HN 0.271 nan 8.210 nan 0.000 0.427 281 I N 3.616 124.063 120.570 -0.204 0.000 2.377 281 I HA 0.560 4.730 4.170 0.000 0.000 0.293 281 I C 0.266 176.295 176.117 -0.146 0.000 0.987 281 I CA -0.620 60.614 61.300 -0.110 0.000 1.185 281 I CB 1.468 39.464 38.000 -0.007 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.955 129.585 122.820 -0.316 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.001 178.567 177.584 -0.030 0.000 1.309 282 A CA -0.731 51.003 52.037 -0.504 0.000 0.839 282 A CB 0.475 18.576 19.000 -1.498 0.000 1.155 282 A HN 0.817 nan 8.150 nan 0.000 0.501 283 R N 1.818 122.350 120.500 0.054 0.000 2.240 283 R HA 0.126 4.466 4.340 0.000 0.000 0.203 283 R C 0.142 176.531 176.300 0.149 0.000 1.011 283 R CA 1.185 57.345 56.100 0.099 0.000 1.007 283 R CB 0.143 30.483 30.300 0.067 0.000 0.911 283 R HN 0.635 nan 8.270 nan 0.000 0.468 284 N N -0.074 118.776 118.700 0.250 0.000 3.063 284 N HA 0.186 4.926 4.740 0.000 0.000 0.242 284 N C -1.832 173.862 175.510 0.308 0.000 1.146 284 N CA -0.763 52.394 53.050 0.178 0.000 0.974 284 N CB 0.960 39.506 38.487 0.100 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.476 121.474 119.950 0.081 0.000 2.678 285 F HA 0.502 5.029 4.527 0.000 0.000 0.308 285 F C -0.878 174.988 175.800 0.110 0.000 1.118 285 F CA -0.827 57.250 58.000 0.129 0.000 0.959 285 F CB 1.051 40.204 39.000 0.255 0.000 1.305 285 F HN 0.145 nan 8.300 nan 0.000 0.443 286 D N -1.099 119.384 120.400 0.138 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.308 176.103 176.300 0.184 0.000 1.159 286 D CA -0.041 53.987 54.000 0.047 0.000 0.828 286 D CB 0.900 41.711 40.800 0.019 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.320 115.080 114.554 0.345 0.000 2.982 287 T HA 0.527 4.877 4.350 0.000 0.000 0.321 287 T C -0.831 174.022 174.700 0.255 0.000 1.229 287 T CA -0.575 61.674 62.100 0.247 0.000 1.044 287 T CB 1.947 70.877 68.868 0.103 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.174 122.804 120.570 0.099 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.069 175.935 176.117 -0.189 0.000 1.014 288 I CA -0.883 60.329 61.300 -0.146 0.000 1.093 288 I CB 2.025 39.961 38.000 -0.108 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.551 126.903 120.500 -0.247 0.000 2.476 289 R HA 0.614 4.954 4.340 0.000 0.000 0.305 289 R C -2.072 174.154 176.300 -0.123 0.000 0.965 289 R CA -0.738 55.266 56.100 -0.161 0.000 0.867 289 R CB 1.352 31.578 30.300 -0.122 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.898 124.116 121.223 -0.008 0.000 2.305 290 L HA 0.440 4.780 4.340 0.000 0.000 0.284 290 L C -0.403 176.627 176.870 0.267 0.000 1.013 290 L CA -0.200 54.715 54.840 0.124 0.000 0.819 290 L CB 1.986 44.155 42.059 0.183 0.000 1.227 290 L HN 0.508 nan 8.230 nan 0.000 0.417 291 S N 3.644 119.488 115.700 0.240 0.000 2.482 291 S HA 0.898 5.368 4.470 0.000 0.000 0.303 291 S C -0.762 174.040 174.600 0.337 0.000 1.091 291 S CA -0.554 57.750 58.200 0.174 0.000 1.057 291 S CB 1.142 64.367 63.200 0.041 0.000 1.031 291 S HN 0.434 nan 8.310 nan 0.000 0.485 292 F N -0.128 119.894 119.950 0.120 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.057 174.867 175.800 0.207 0.000 1.129 292 F CA -1.212 56.879 58.000 0.152 0.000 0.948 292 F CB 1.155 40.255 39.000 0.166 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.458 121.419 119.800 0.268 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.936 174.227 176.000 0.272 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.151 0.000 0.806 293 Q CB 3.350 32.107 28.738 0.031 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.528 122.881 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.348 175.556 176.870 0.055 0.000 1.013 294 L CA -0.145 54.819 54.840 0.206 0.000 0.819 294 L CB 1.345 43.589 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.361 124.982 119.600 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 -0.047 0.000 1.004 295 M CA -0.716 54.578 55.300 -0.011 0.000 0.941 295 M CB 1.155 33.759 32.600 0.007 0.000 1.579 295 M HN 0.799 nan 8.290 nan 0.000 0.427 296 R N 5.837 126.287 120.500 -0.083 0.000 2.502 296 R HA 0.205 4.545 4.340 0.000 0.000 0.292 296 R C -2.395 173.860 176.300 -0.076 0.000 0.998 296 R CA -0.910 55.109 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 0.004 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 -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.169 177.146 177.300 0.026 0.000 1.150 298 P CA 1.381 64.490 63.100 0.015 0.000 0.800 298 P CB 0.508 32.215 31.700 0.012 0.000 0.787 299 N N 0.298 119.017 118.700 0.031 0.000 2.346 299 N HA 0.400 5.140 4.740 0.000 0.000 0.289 299 N C -0.525 175.013 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.035 0.000 0.864 299 N CB 1.898 40.402 38.487 0.029 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.960 120.591 119.600 0.053 0.000 2.327 300 M HA 0.259 4.739 4.480 0.000 0.000 0.298 300 M C 0.353 176.679 176.300 0.042 0.000 1.065 300 M CA -0.822 54.516 55.300 0.064 0.000 0.916 300 M CB 2.229 34.889 32.600 0.100 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.717 113.855 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.112 172.592 174.700 0.006 0.000 1.036 301 T CA -1.192 60.916 62.100 0.014 0.000 1.044 301 T CB 0.282 69.153 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.136 nan 4.420 nan 0.000 0.216 302 P C 1.759 179.037 177.300 -0.037 0.000 1.157 302 P CA 1.809 64.902 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 -0.934 121.857 122.820 -0.048 0.000 1.940 303 A HA -0.177 4.143 4.320 0.000 0.000 0.219 303 A C 2.319 179.823 177.584 -0.133 0.000 1.176 303 A CA 1.990 53.975 52.037 -0.086 0.000 0.631 303 A CB -1.655 17.301 19.000 -0.074 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.471 119.392 119.914 -0.085 0.000 2.346 304 V HA -0.141 3.979 4.120 0.000 0.000 0.244 304 V C 3.039 179.072 176.094 -0.102 0.000 1.037 304 V CA 1.618 63.865 62.300 -0.089 0.000 1.029 304 V CB -1.243 30.607 31.823 0.046 0.000 0.663 304 V HN 0.596 nan 8.190 nan 0.000 0.454 305 A N 0.376 123.191 122.820 -0.009 0.000 1.948 305 A HA -0.214 4.106 4.320 0.000 0.000 0.220 305 A C 2.367 179.932 177.584 -0.032 0.000 1.177 305 A CA 2.253 54.311 52.037 0.035 0.000 0.636 305 A CB -0.798 18.225 19.000 0.039 0.000 0.815 305 A HN 0.609 nan 8.150 nan 0.000 0.449 306 A N -0.621 122.140 122.820 -0.100 0.000 2.070 306 A HA 0.052 4.372 4.320 0.000 0.000 0.220 306 A C 2.024 179.485 177.584 -0.206 0.000 1.159 306 A CA 1.382 53.351 52.037 -0.114 0.000 0.656 306 A CB -0.494 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 -2.405 118.535 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.060 176.557 176.870 -0.623 0.000 1.104 307 L CA 0.360 54.739 54.840 -0.769 0.000 0.804 307 L CB -0.103 41.101 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.486 121.473 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.944 173.928 175.800 0.120 0.000 1.150 308 F CA -2.258 55.793 58.000 0.084 0.000 1.220 308 F CB 0.210 39.228 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.303 177.194 177.300 0.328 0.000 1.256 309 P CA -0.189 63.074 63.100 0.272 0.000 0.795 309 P CB 1.311 33.162 31.700 0.252 0.000 1.038 310 N N -0.811 118.028 118.700 0.233 0.000 2.457 310 N HA 0.121 4.861 4.740 0.000 0.000 0.180 310 N C 0.474 176.139 175.510 0.257 0.000 1.050 310 N CA 0.367 53.549 53.050 0.219 0.000 0.906 310 N CB 0.043 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 0.021 122.968 122.820 0.211 0.000 2.454 311 A HA 0.415 4.735 4.320 0.000 0.000 0.302 311 A C -0.699 176.783 177.584 -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 0.014 0.000 1.299 311 A HN 0.035 nan 8.150 nan 0.000 0.413 312 Q N 1.265 120.723 119.800 -0.570 0.000 2.524 312 Q HA 0.286 4.626 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 -1.141 54.189 55.803 -0.789 0.000 0.945 312 Q CB -0.021 28.313 28.738 -0.674 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.039 nan 4.420 nan 0.000 0.271 313 P C -1.236 176.066 177.300 0.003 0.000 1.216 313 P CA 0.350 63.378 63.100 -0.119 0.000 0.771 313 P CB 0.323 32.030 31.700 0.011 0.000 0.864 314 F N 1.518 121.591 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.578 177.511 175.800 0.222 0.000 1.122 314 F CA -0.403 57.747 58.000 0.249 0.000 1.139 314 F CB 1.075 40.280 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.461 121.789 120.200 0.213 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.106 176.032 176.600 -0.769 0.000 1.007 315 E CA 0.280 56.578 56.400 -0.170 0.000 0.890 315 E CB 0.474 30.066 29.700 -0.179 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.484 119.383 119.070 -0.284 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.846 174.358 175.328 -0.206 0.000 1.019 316 H CA -0.434 55.382 56.048 -0.387 0.000 1.213 316 H CB 0.766 30.364 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.224 120.226 119.070 -0.113 0.000 2.690 317 H HA 0.371 4.927 4.556 0.000 0.000 0.289 317 H C 0.251 175.648 175.328 0.114 0.000 1.089 317 H CA -0.831 55.153 56.048 -0.108 0.000 1.299 317 H CB 0.870 30.312 29.762 -0.534 0.000 1.405 317 H HN 0.673 nan 8.280 nan 0.000 0.463 318 A N 3.913 126.931 122.820 0.330 0.000 2.566 318 A HA 0.179 4.499 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 0.291 52.467 52.037 0.232 0.000 0.757 318 A CB -0.085 18.924 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.022 116.717 114.554 0.235 0.000 2.916 319 T HA 0.571 4.921 4.350 0.000 0.000 0.298 319 T C -0.389 174.415 174.700 0.172 0.000 1.031 319 T CA -0.177 62.078 62.100 0.259 0.000 0.993 319 T CB 1.439 70.487 68.868 0.300 0.000 1.045 319 T HN 1.355 nan 8.240 nan 0.000 0.454 320 V N 0.041 120.049 119.914 0.157 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.025 176.099 176.094 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 33.591 31.823 0.280 0.000 1.013 320 V HN 1.128 nan 8.190 nan 0.000 0.430 321 G N 1.951 110.688 108.800 -0.104 0.000 2.687 321 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 321 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 321 G C -1.899 172.769 174.900 -0.387 0.000 1.420 321 G CA -0.921 43.999 45.100 -0.301 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.513 120.478 121.223 -0.386 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.666 176.138 176.870 -0.111 0.000 0.995 322 L CA -0.809 53.885 54.840 -0.244 0.000 0.821 322 L CB 2.931 44.818 42.059 -0.286 0.000 1.383 322 L HN 0.532 nan 8.230 nan 0.000 0.410 323 T N 2.694 117.223 114.554 -0.041 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.134 173.601 174.700 0.058 0.000 0.993 323 T CA -0.344 61.762 62.100 0.010 0.000 0.975 323 T CB 1.780 70.648 68.868 0.000 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.919 125.195 121.223 0.089 0.000 2.409 324 L HA 0.704 5.044 4.340 0.000 0.000 0.272 324 L C -1.026 175.946 176.870 0.171 0.000 0.980 324 L CA -0.669 54.251 54.840 0.135 0.000 0.826 324 L CB 1.155 43.303 42.059 0.148 0.000 1.268 324 L HN 0.529 nan 8.230 nan 0.000 0.407 325 R N 5.950 126.547 120.500 0.162 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.146 175.251 176.300 0.162 0.000 0.968 325 R CA -0.754 55.446 56.100 0.167 0.000 0.872 325 R CB 2.273 32.642 30.300 0.116 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.796 124.475 120.570 0.182 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.234 177.408 176.117 0.096 0.000 1.098 326 I CA -0.136 61.255 61.300 0.151 0.000 1.277 326 I CB 0.869 38.967 38.000 0.163 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.739 124.001 120.200 0.103 0.000 2.047 327 E HA -0.062 4.288 4.350 0.000 0.000 0.191 327 E C 0.600 177.306 176.600 0.177 0.000 0.987 327 E CA 0.853 57.327 56.400 0.124 0.000 0.799 327 E CB 0.079 29.868 29.700 0.149 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.194 114.602 115.700 0.161 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.797 173.891 174.600 0.146 0.000 1.149 328 S CA -0.391 57.921 58.200 0.187 0.000 0.837 328 S CB 2.638 65.952 63.200 0.190 0.000 1.124 328 S HN 0.274 nan 8.310 nan 0.000 0.465 329 A N 0.509 123.429 122.820 0.167 0.000 2.566 329 A HA 0.748 5.068 4.320 0.000 0.000 0.290 329 A C -1.707 175.986 177.584 0.182 0.000 1.071 329 A CA -0.696 51.412 52.037 0.119 0.000 0.658 329 A CB 0.791 19.812 19.000 0.035 0.000 1.285 329 A HN 1.349 nan 8.150 nan 0.000 0.427 330 V N -0.271 119.720 119.914 0.128 0.000 2.628 330 V HA 0.662 4.782 4.120 0.000 0.000 0.306 330 V C -0.350 175.789 176.094 0.074 0.000 1.045 330 V CA -0.466 61.961 62.300 0.211 0.000 0.905 330 V CB 1.369 33.293 31.823 0.169 0.000 0.997 330 V HN 1.259 nan 8.190 nan 0.000 0.436 331 C N 2.895 122.281 119.300 0.144 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.363 176.452 174.990 0.165 0.000 1.191 331 C CA -0.355 58.662 59.018 -0.002 0.000 1.517 331 C CB 1.729 29.317 27.740 -0.253 0.000 2.102 331 C HN 1.083 nan 8.230 nan 0.000 0.479 332 E N 1.167 121.416 120.200 0.082 0.000 2.358 332 E HA 0.043 4.393 4.350 0.000 0.000 0.195 332 E C 0.305 176.939 176.600 0.056 0.000 1.010 332 E CA 0.586 57.063 56.400 0.127 0.000 0.856 332 E CB 0.358 30.085 29.700 0.046 0.000 0.795 332 E HN 0.681 nan 8.360 nan 0.000 0.504 333 S N 0.154 115.822 115.700 -0.054 0.000 2.537 333 S HA 0.284 4.754 4.470 0.000 0.000 0.301 333 S C -0.372 174.100 174.600 -0.213 0.000 1.092 333 S CA -0.929 57.194 58.200 -0.128 0.000 1.048 333 S CB 1.941 65.105 63.200 -0.060 0.000 1.053 333 S HN 0.167 nan 8.310 nan 0.000 0.501 334 V N 1.883 121.632 119.914 -0.275 0.000 2.843 334 V HA 0.546 4.666 4.120 0.000 0.000 0.305 334 V C -0.400 175.815 176.094 0.202 0.000 1.065 334 V CA -0.025 62.190 62.300 -0.143 0.000 1.116 334 V CB -0.431 31.372 31.823 -0.034 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.450 123.907 121.223 0.390 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.166 177.188 176.870 0.254 0.000 1.026 335 L CA -0.743 54.284 54.840 0.312 0.000 0.842 335 L CB 2.084 44.161 42.059 0.031 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.616 123.208 122.820 -0.379 0.000 2.322 336 A HA 0.636 4.956 4.320 0.000 0.000 0.269 336 A C -0.979 176.481 177.584 -0.206 0.000 1.094 336 A CA -0.077 51.655 52.037 -0.508 0.000 0.807 336 A CB 0.473 18.688 19.000 -1.309 0.000 1.047 336 A HN 0.780 nan 8.150 nan 0.000 0.487 337 D N -1.003 119.349 120.400 -0.081 0.000 2.812 337 D HA 0.493 5.133 4.640 0.000 0.000 0.318 337 D C 0.168 176.445 176.300 -0.039 0.000 1.234 337 D CA 0.160 54.175 54.000 0.023 0.000 0.989 337 D CB 0.972 41.946 40.800 0.289 0.000 1.442 337 D HN 0.482 nan 8.370 nan 0.000 0.537 338 A N -0.678 122.133 122.820 -0.015 0.000 2.251 338 A HA 0.290 4.610 4.320 0.000 0.000 0.209 338 A C 1.262 178.871 177.584 0.040 0.000 1.187 338 A CA 0.721 52.744 52.037 -0.023 0.000 0.823 338 A CB -0.335 18.611 19.000 -0.090 0.000 0.846 338 A HN 0.359 nan 8.150 nan 0.000 0.486 339 S N -0.837 114.898 115.700 0.059 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.446 175.033 174.600 -0.021 0.000 1.083 339 S CA -0.328 57.902 58.200 0.050 0.000 0.873 339 S CB 0.216 63.475 63.200 0.098 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.955 122.125 120.200 -0.049 0.000 2.354 340 E HA 0.163 4.513 4.350 0.000 0.000 0.269 340 E C 0.440 176.935 176.600 -0.175 0.000 1.036 340 E CA 0.175 56.504 56.400 -0.119 0.000 0.876 340 E CB 0.775 30.396 29.700 -0.130 0.000 1.009 340 E HN 0.360 nan 8.360 nan 0.000 0.416 341 T N -0.140 114.292 114.554 -0.203 0.000 3.086 341 T HA 0.046 4.396 4.350 0.000 0.000 0.250 341 T C 1.398 175.916 174.700 -0.303 0.000 1.074 341 T CA -0.125 61.849 62.100 -0.209 0.000 0.988 341 T CB 0.053 68.830 68.868 -0.152 0.000 0.988 341 T HN 0.224 nan 8.240 nan 0.000 0.530 342 M N 1.202 120.521 119.600 -0.469 0.000 2.082 342 M HA 0.047 4.527 4.480 0.000 0.000 0.258 342 M C 1.968 177.830 176.300 -0.730 0.000 1.071 342 M CA 1.469 56.330 55.300 -0.732 0.000 1.103 342 M CB -1.015 30.818 32.600 -1.278 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.021 120.790 121.223 -0.758 0.000 2.012 343 L HA -0.149 4.191 4.340 0.000 0.000 0.210 343 L C 2.336 179.119 176.870 -0.145 0.000 1.073 343 L CA 2.324 57.004 54.840 -0.267 0.000 0.748 343 L CB -1.141 40.815 42.059 -0.172 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.586 122.129 122.820 -0.175 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.123 179.655 177.584 -0.087 0.000 1.175 344 A CA 1.831 53.803 52.037 -0.108 0.000 0.628 344 A CB -0.783 18.153 19.000 -0.107 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.171 118.800 118.700 -0.118 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.820 177.313 175.510 -0.028 0.000 1.036 345 N CA 1.726 54.730 53.050 -0.077 0.000 0.846 345 N CB -0.516 37.908 38.487 -0.104 0.000 1.015 345 N HN 0.267 nan 8.380 nan 0.000 0.423 346 V N 1.391 121.294 119.914 -0.018 0.000 2.295 346 V HA -0.201 3.919 4.120 0.000 0.000 0.246 346 V C 2.277 178.395 176.094 0.039 0.000 1.049 346 V CA 1.836 64.164 62.300 0.047 0.000 1.024 346 V CB -1.022 30.869 31.823 0.113 0.000 0.648 346 V HN 0.349 nan 8.190 nan 0.000 0.447 347 T N -0.353 114.211 114.554 0.016 0.000 2.746 347 T HA -0.173 4.177 4.350 0.000 0.000 0.267 347 T C 2.131 176.840 174.700 0.016 0.000 1.039 347 T CA 1.823 63.933 62.100 0.017 0.000 1.142 347 T CB -0.258 68.616 68.868 0.010 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.772 116.472 115.700 0.000 0.000 2.368 348 S HA -0.053 4.417 4.470 0.000 0.000 0.224 348 S C 2.332 176.934 174.600 0.004 0.000 1.029 348 S CA 0.677 58.871 58.200 -0.010 0.000 0.988 348 S CB -0.430 62.754 63.200 -0.026 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.018 121.961 119.914 0.048 0.000 2.343 349 V HA -0.165 3.955 4.120 0.000 0.000 0.247 349 V C 2.430 178.629 176.094 0.176 0.000 1.051 349 V CA 1.638 64.017 62.300 0.132 0.000 1.036 349 V CB -0.595 31.326 31.823 0.164 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.421 120.155 120.500 0.127 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.429 178.784 176.300 0.091 0.000 1.131 350 R CA 1.681 57.859 56.100 0.130 0.000 0.960 350 R CB -0.321 30.044 30.300 0.107 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.181 120.005 119.800 0.040 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.085 178.057 176.000 -0.046 0.000 0.975 351 Q CA 1.375 57.182 55.803 0.006 0.000 0.836 351 Q CB -0.035 28.698 28.738 -0.009 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.150 120.275 120.200 -0.125 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.663 177.018 176.600 -0.409 0.000 0.994 352 E CA 1.019 57.231 56.400 -0.313 0.000 0.801 352 E CB 0.050 29.457 29.700 -0.488 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.533 119.781 120.300 0.023 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.699 176.617 175.900 0.029 0.000 1.186 353 Y CA 0.005 58.121 58.100 0.027 0.000 1.266 353 Y CB 0.469 38.947 38.460 0.030 0.000 1.101 353 Y HN 0.124 nan 8.280 nan 0.000 0.517 354 A N 0.539 123.419 122.820 0.101 0.000 2.704 354 A HA -0.231 4.090 4.320 0.000 0.000 0.299 354 A C 0.116 177.760 177.584 0.100 0.000 1.507 354 A CA 0.208 52.294 52.037 0.082 0.000 0.776 354 A CB -2.321 16.718 19.000 0.066 0.000 1.027 354 A HN 0.321 nan 8.150 nan 0.000 0.475 355 I N 0.545 121.186 120.570 0.119 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.332 174.838 176.117 0.089 0.000 1.140 355 I CA -1.570 59.796 61.300 0.111 0.000 1.420 355 I CB -0.320 37.755 38.000 0.126 0.000 1.387 355 I HN 0.191 nan 8.210 nan 0.000 0.553 356 P HA 0.096 nan 4.420 nan 0.000 0.269 356 P C -0.344 177.001 177.300 0.075 0.000 1.215 356 P CA -0.419 62.721 63.100 0.066 0.000 0.780 356 P CB 0.467 32.200 31.700 0.055 0.000 0.898 357 V N 1.888 121.844 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.260 177.397 176.094 0.071 0.000 1.046 357 V CA 0.906 63.254 62.300 0.080 0.000 1.126 357 V CB 0.107 31.971 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.524 113.373 108.800 0.083 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 -1.526 173.389 174.900 0.025 0.000 1.362 358 G CA -0.549 44.582 45.100 0.051 0.000 1.048 358 G HN 0.573 nan 8.290 nan 0.000 0.547 359 P HA 0.078 nan 4.420 nan 0.000 0.240 359 P C 1.231 178.492 177.300 -0.065 0.000 1.190 359 P CA 0.349 63.432 63.100 -0.027 0.000 0.781 359 P CB 0.574 32.254 31.700 -0.033 0.000 0.931 360 V N -0.963 118.871 119.914 -0.133 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.289 177.269 176.094 -0.190 0.000 1.081 360 V CA 0.621 62.765 62.300 -0.261 0.000 1.107 360 V CB -0.790 30.706 31.823 -0.545 0.000 0.808 360 V HN -0.118 nan 8.190 nan 0.000 0.486 361 F N 2.381 122.355 119.950 0.040 0.000 2.389 361 F HA 0.382 4.909 4.527 0.000 0.000 0.337 361 F C -1.675 174.147 175.800 0.036 0.000 1.112 361 F CA -2.346 55.680 58.000 0.043 0.000 1.192 361 F CB 0.298 39.336 39.000 0.064 0.000 1.185 361 F HN 0.078 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.696 174.681 177.300 0.128 0.000 1.230 362 P CA -1.396 61.785 63.100 0.135 0.000 0.788 362 P CB -0.085 31.669 31.700 0.089 0.000 0.949 363 P HA 0.016 nan 4.420 nan 0.000 0.262 363 P C 1.040 178.385 177.300 0.075 0.000 1.182 363 P CA 1.482 64.630 63.100 0.081 0.000 0.761 363 P CB -0.298 31.438 31.700 0.060 0.000 0.795 364 G N 3.819 112.664 108.800 0.074 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 0.618 175.554 174.900 0.061 0.000 0.983 364 G CA 0.130 45.267 45.100 0.061 0.000 0.676 364 G HN 0.524 nan 8.290 nan 0.000 0.528 365 M N -0.789 118.851 119.600 0.066 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.514 176.866 176.300 0.086 0.000 0.487 365 M CA 0.886 56.203 55.300 0.028 0.000 0.553 365 M CB -2.555 30.033 32.600 -0.019 0.000 2.042 365 M HN 0.773 nan 8.290 nan 0.000 0.758 366 N N 1.064 119.816 118.700 0.086 0.000 2.374 366 N HA -0.121 4.619 4.740 0.000 0.000 0.269 366 N C 1.104 176.686 175.510 0.121 0.000 1.310 366 N CA 0.498 53.609 53.050 0.101 0.000 0.877 366 N CB 0.224 38.750 38.487 0.065 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.212 125.509 121.300 -0.005 0.000 2.355 367 W HA -0.203 4.457 4.660 0.000 0.000 0.309 367 W C 1.402 177.919 176.519 -0.002 0.000 1.206 367 W CA 1.280 58.616 57.345 -0.016 0.000 1.284 367 W CB -0.281 29.177 29.460 -0.003 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.205 115.757 114.554 -0.004 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.078 175.685 174.700 -0.154 0.000 1.035 368 T CA 2.174 64.232 62.100 -0.070 0.000 1.151 368 T CB -0.593 68.335 68.868 0.100 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.739 121.086 120.400 -0.087 0.000 2.117 369 D HA -0.018 4.622 4.640 0.000 0.000 0.197 369 D C 2.098 178.308 176.300 -0.151 0.000 0.987 369 D CA 0.554 54.510 54.000 -0.073 0.000 0.829 369 D CB -0.502 40.291 40.800 -0.010 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.095 121.164 121.223 -0.257 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.267 178.795 176.870 -0.571 0.000 1.071 370 L CA 0.869 55.497 54.840 -0.354 0.000 0.745 370 L CB -0.109 41.697 42.059 -0.422 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.832 119.168 120.570 -0.950 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.205 178.136 176.117 -0.310 0.000 1.160 371 I CA 1.531 62.338 61.300 -0.822 0.000 1.445 371 I CB -0.233 37.169 38.000 -0.996 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.260 115.682 114.554 -0.221 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.907 175.588 174.700 -0.032 0.000 1.040 372 T CA 1.190 63.243 62.100 -0.078 0.000 1.141 372 T CB -0.191 68.652 68.868 -0.043 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.843 119.524 118.700 -0.032 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.340 174.215 175.510 0.075 0.000 1.706 373 N CA -0.153 52.907 53.050 0.016 0.000 0.904 373 N CB 0.317 38.809 38.487 0.009 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.221 122.462 120.300 -0.098 0.000 2.623 374 Y HA -0.013 4.537 4.550 0.000 0.000 0.341 374 Y C 0.914 176.774 175.900 -0.067 0.000 1.292 374 Y CA -0.643 57.398 58.100 -0.099 0.000 1.840 374 Y CB -0.011 38.373 38.460 -0.127 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.698 118.428 115.700 0.050 0.000 2.589 375 S HA 0.139 4.609 4.470 0.000 0.000 0.265 375 S C -1.828 172.685 174.600 -0.146 0.000 1.342 375 S CA -1.197 56.970 58.200 -0.055 0.000 1.005 375 S CB 1.242 64.425 63.200 -0.028 0.000 0.909 375 S HN 0.392 nan 8.310 nan 0.000 0.555 376 P HA -0.078 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.068 177.300 -0.129 0.000 1.153 376 P CA 1.382 64.384 63.100 -0.164 0.000 0.853 376 P CB -0.119 31.509 31.700 -0.120 0.000 0.788 377 S N -0.789 114.854 115.700 -0.096 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.538 174.600 -0.094 0.000 1.032 377 S CA 1.113 59.257 58.200 -0.092 0.000 1.005 377 S CB -0.542 62.601 63.200 -0.095 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.759 121.231 120.500 -0.047 0.000 2.096 378 R HA -0.085 4.255 4.340 0.000 0.000 0.235 378 R C 2.450 178.883 176.300 0.222 0.000 1.127 378 R CA 1.533 57.681 56.100 0.080 0.000 0.968 378 R CB -0.650 29.799 30.300 0.248 0.000 0.861 378 R HN 0.668 nan 8.270 nan 0.000 0.440 379 E N 1.018 121.236 120.200 0.030 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.121 177.718 176.600 -0.005 0.000 0.985 379 E CA 1.339 57.704 56.400 -0.059 0.000 0.801 379 E CB 0.118 29.513 29.700 -0.508 0.000 0.750 379 E HN 0.177 nan 8.360 nan 0.000 0.452 380 D N 0.448 120.826 120.400 -0.037 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.197 380 D C 1.708 178.056 176.300 0.080 0.000 0.987 380 D CA 0.723 54.719 54.000 -0.006 0.000 0.829 380 D CB -0.400 40.379 40.800 -0.036 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.610 119.354 118.700 0.073 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.029 177.758 175.510 0.366 0.000 1.024 381 N CA 0.304 53.440 53.050 0.143 0.000 0.852 381 N CB -0.185 38.214 38.487 -0.147 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.493 122.951 121.223 0.391 0.000 2.046 382 L HA -0.210 4.130 4.340 0.000 0.000 0.208 382 L C 2.597 179.426 176.870 -0.068 0.000 1.077 382 L CA 1.439 56.339 54.840 0.099 0.000 0.747 382 L CB -0.383 41.644 42.059 -0.054 0.000 0.896 382 L HN 0.296 nan 8.230 nan 0.000 0.432 383 Q N -0.185 119.655 119.800 0.067 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.313 178.542 176.000 0.381 0.000 0.974 383 Q CA 1.557 57.475 55.803 0.192 0.000 0.840 383 Q CB -0.024 28.804 28.738 0.150 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.412 120.312 120.500 0.373 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.141 178.638 176.300 0.329 0.000 1.134 384 R CA 1.502 57.858 56.100 0.427 0.000 0.952 384 R CB -0.305 30.202 30.300 0.345 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.422 120.530 119.914 0.323 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.961 178.305 176.094 0.417 0.000 1.051 385 V CA 1.678 64.171 62.300 0.321 0.000 1.048 385 V CB -0.366 31.661 31.823 0.340 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.179 119.888 119.950 0.195 0.000 2.163 386 F HA -0.172 4.355 4.527 0.000 0.000 0.297 386 F C 2.537 178.433 175.800 0.160 0.000 1.094 386 F CA 1.381 59.479 58.000 0.163 0.000 1.290 386 F CB -0.306 38.850 39.000 0.259 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.197 114.652 114.554 0.491 0.000 2.746 387 T HA -0.158 4.192 4.350 0.000 0.000 0.267 387 T C 2.026 176.836 174.700 0.183 0.000 1.039 387 T CA 1.152 63.488 62.100 0.393 0.000 1.142 387 T CB -0.509 68.631 68.868 0.453 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.646 121.653 119.914 0.155 0.000 2.358 388 V HA -0.139 3.981 4.120 0.000 0.000 0.246 388 V C 2.887 179.005 176.094 0.041 0.000 1.047 388 V CA 1.577 63.922 62.300 0.074 0.000 1.035 388 V CB -1.179 30.683 31.823 0.067 0.000 0.658 388 V HN 0.527 nan 8.190 nan 0.000 0.452 389 A N -0.321 122.525 122.820 0.044 0.000 1.933 389 A HA -0.206 4.114 4.320 0.000 0.000 0.218 389 A C 2.462 179.992 177.584 -0.089 0.000 1.175 389 A CA 2.269 54.287 52.037 -0.031 0.000 0.628 389 A CB -0.627 18.330 19.000 -0.071 0.000 0.814 389 A HN 0.519 nan 8.150 nan 0.000 0.444 390 S N -0.383 115.242 115.700 -0.125 0.000 2.402 390 S HA -0.021 4.449 4.470 0.000 0.000 0.229 390 S C 1.732 176.306 174.600 -0.043 0.000 1.021 390 S CA 1.192 59.283 58.200 -0.182 0.000 0.974 390 S CB -0.393 62.586 63.200 -0.369 0.000 0.800 390 S HN 0.552 nan 8.310 nan 0.000 0.484 391 I N 1.160 121.744 120.570 0.022 0.000 2.286 391 I HA -0.131 4.039 4.170 0.000 0.000 0.245 391 I C 2.691 178.811 176.117 0.005 0.000 1.104 391 I CA 0.987 62.326 61.300 0.065 0.000 1.397 391 I CB -0.233 37.817 38.000 0.084 0.000 1.072 391 I HN 0.197 nan 8.210 nan 0.000 0.417 392 R N 0.879 121.368 120.500 -0.018 0.000 2.081 392 R HA -0.140 4.200 4.340 0.000 0.000 0.235 392 R C 2.153 178.431 176.300 -0.036 0.000 1.131 392 R CA 1.784 57.864 56.100 -0.034 0.000 0.960 392 R CB -0.124 30.155 30.300 -0.036 0.000 0.856 392 R HN 0.172 nan 8.270 nan 0.000 0.436 393 S N 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61.636 62.300 -0.017 0.000 0.842 396 V CB 1.749 33.563 31.823 -0.015 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.387 120.400 -0.021 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