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 3gzu_1_H DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLIKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVITS ADGATTWYFN DATA SEQUENCE PVILRPNNVE IEFLLNGQII 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 0.000 176.204 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.393 32.600 -0.345 0.000 1.302 2 D N 1.694 122.003 120.400 -0.152 0.000 2.191 2 D HA -0.164 4.476 4.640 0.000 0.000 0.195 2 D C 1.661 178.009 176.300 0.079 0.000 1.003 2 D CA 2.347 56.320 54.000 -0.046 0.000 0.867 2 D CB -1.346 39.476 40.800 0.036 0.000 0.926 2 D HN 0.359 nan 8.370 nan 0.000 0.450 3 V N 0.661 120.612 119.914 0.063 0.000 2.220 3 V HA -0.343 3.777 4.120 0.000 0.000 0.250 3 V C 2.526 178.672 176.094 0.087 0.000 1.053 3 V CA 2.023 64.380 62.300 0.095 0.000 1.019 3 V CB -1.127 30.748 31.823 0.087 0.000 0.646 3 V HN 0.258 nan 8.190 nan 0.000 0.455 4 L N -0.396 120.851 121.223 0.039 0.000 2.026 4 L HA -0.320 4.020 4.340 0.000 0.000 0.231 4 L C 2.240 179.145 176.870 0.058 0.000 1.095 4 L CA 2.916 57.767 54.840 0.020 0.000 0.810 4 L CB -1.353 40.686 42.059 -0.033 0.000 0.909 4 L HN 0.530 nan 8.230 nan 0.000 0.444 5 Y N 0.529 120.805 120.300 -0.039 0.000 1.929 5 Y HA -0.426 4.124 4.550 0.000 0.000 0.247 5 Y C 2.753 178.685 175.900 0.054 0.000 1.176 5 Y CA 2.403 60.502 58.100 -0.002 0.000 1.075 5 Y CB -1.257 37.201 38.460 -0.003 0.000 0.907 5 Y HN 0.409 nan 8.280 nan 0.000 0.499 6 S N 0.749 116.424 115.700 -0.042 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.066 176.592 174.600 -0.123 0.000 1.073 6 S CA 2.280 60.437 58.200 -0.072 0.000 1.186 6 S CB -1.154 62.112 63.200 0.111 0.000 1.084 6 S HN 0.566 nan 8.310 nan 0.000 0.434 7 L N 0.903 122.102 121.223 -0.041 0.000 2.186 7 L HA -0.308 4.032 4.340 0.000 0.000 0.221 7 L C 2.448 179.296 176.870 -0.036 0.000 1.087 7 L CA 1.629 56.465 54.840 -0.006 0.000 0.794 7 L CB -0.966 41.117 42.059 0.041 0.000 0.893 7 L HN 0.298 nan 8.230 nan 0.000 0.442 8 S N -0.614 115.022 115.700 -0.106 0.000 2.315 8 S HA -0.129 4.341 4.470 0.000 0.000 0.211 8 S C 1.838 176.354 174.600 -0.139 0.000 1.029 8 S CA 0.900 59.034 58.200 -0.110 0.000 0.956 8 S CB -0.224 62.905 63.200 -0.118 0.000 0.918 8 S HN 0.199 nan 8.310 nan 0.000 0.470 9 K N 1.532 121.777 120.400 -0.257 0.000 2.304 9 K HA -0.124 4.196 4.320 0.000 0.000 0.204 9 K C 1.831 178.404 176.600 -0.045 0.000 1.044 9 K CA 1.714 57.919 56.287 -0.135 0.000 0.932 9 K CB -0.884 31.518 32.500 -0.164 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.729 115.212 114.554 -0.118 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.674 176.314 174.700 -0.100 0.000 1.053 10 T CA 1.635 63.635 62.100 -0.167 0.000 1.158 10 T CB -0.230 68.556 68.868 -0.136 0.000 0.863 10 T HN 0.144 nan 8.240 nan 0.000 0.413 11 L N 0.870 122.057 121.223 -0.060 0.000 2.012 11 L HA -0.126 4.214 4.340 0.000 0.000 0.210 11 L C 2.692 179.519 176.870 -0.071 0.000 1.073 11 L CA 1.508 56.313 54.840 -0.058 0.000 0.748 11 L CB -0.612 41.443 42.059 -0.007 0.000 0.891 11 L HN 0.237 nan 8.230 nan 0.000 0.431 12 K N 0.774 121.143 120.400 -0.052 0.000 1.969 12 K HA -0.245 4.075 4.320 0.000 0.000 0.216 12 K C 1.574 178.149 176.600 -0.041 0.000 1.048 12 K CA 2.303 58.567 56.287 -0.038 0.000 0.948 12 K CB -0.234 32.252 32.500 -0.023 0.000 0.726 12 K HN 0.112 nan 8.250 nan 0.000 0.442 13 D N -0.106 120.280 120.400 -0.023 0.000 2.393 13 D HA -0.128 4.512 4.640 0.000 0.000 0.220 13 D C 1.118 177.378 176.300 -0.067 0.000 0.974 13 D CA 0.974 54.967 54.000 -0.012 0.000 0.931 13 D CB 0.135 40.969 40.800 0.056 0.000 0.889 13 D HN 0.417 nan 8.370 nan 0.000 0.512 14 A N -0.098 122.654 122.820 -0.112 0.000 1.941 14 A HA 0.076 4.396 4.320 0.000 0.000 0.214 14 A C 2.000 179.492 177.584 -0.153 0.000 1.368 14 A CA 0.368 52.290 52.037 -0.192 0.000 0.651 14 A CB -0.307 18.513 19.000 -0.299 0.000 1.064 14 A HN 0.074 nan 8.150 nan 0.000 0.492 15 R N -0.214 120.213 120.500 -0.122 0.000 2.355 15 R HA -0.136 4.204 4.340 0.000 0.000 0.219 15 R C 0.520 176.784 176.300 -0.060 0.000 1.107 15 R CA 1.574 57.622 56.100 -0.086 0.000 1.021 15 R CB -0.130 30.135 30.300 -0.057 0.000 0.852 15 R HN 0.524 nan 8.270 nan 0.000 0.475 16 D N -0.458 119.908 120.400 -0.057 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.071 177.350 176.300 -0.035 0.000 1.024 16 D CA 0.787 54.765 54.000 -0.037 0.000 0.958 16 D CB 0.059 40.844 40.800 -0.025 0.000 1.113 16 D HN 0.106 nan 8.370 nan 0.000 0.471 17 K N 0.384 120.759 120.400 -0.042 0.000 2.487 17 K HA 0.186 4.506 4.320 0.000 0.000 0.192 17 K C 0.331 176.912 176.600 -0.031 0.000 1.027 17 K CA 0.199 56.466 56.287 -0.034 0.000 1.054 17 K CB 0.567 33.047 32.500 -0.034 0.000 0.824 17 K HN 0.133 nan 8.250 nan 0.000 0.510 18 I N 2.438 122.979 120.570 -0.048 0.000 2.377 18 I HA 0.087 4.257 4.170 0.000 0.000 0.282 18 I C -0.455 175.655 176.117 -0.012 0.000 1.091 18 I CA -0.790 60.493 61.300 -0.029 0.000 1.207 18 I CB 0.674 38.619 38.000 -0.092 0.000 1.429 18 I HN -0.239 nan 8.210 nan 0.000 0.491 19 V N 1.099 121.022 119.914 0.015 0.000 2.914 19 V HA 0.463 4.583 4.120 0.000 0.000 0.314 19 V C 0.063 176.179 176.094 0.038 0.000 1.084 19 V CA -1.029 61.281 62.300 0.016 0.000 0.963 19 V CB 1.905 33.731 31.823 0.006 0.000 1.025 19 V HN 0.649 nan 8.190 nan 0.000 0.432 20 E N 1.443 121.663 120.200 0.034 0.000 2.752 20 E HA 0.312 4.662 4.350 0.000 0.000 0.241 20 E C 1.111 177.730 176.600 0.032 0.000 1.016 20 E CA 1.408 57.832 56.400 0.040 0.000 0.952 20 E CB -0.356 29.361 29.700 0.028 0.000 0.921 20 E HN 1.520 nan 8.360 nan 0.000 0.515 21 G N 3.322 112.144 108.800 0.036 0.000 2.905 21 G HA2 -0.283 3.677 3.960 0.000 0.000 0.199 21 G HA3 -0.283 3.677 3.960 0.000 0.000 0.199 21 G C 0.533 175.447 174.900 0.025 0.000 1.370 21 G CA -0.065 45.050 45.100 0.024 0.000 0.966 21 G HN 0.754 nan 8.290 nan 0.000 0.522 22 T N 1.574 116.145 114.554 0.027 0.000 2.882 22 T HA 0.175 4.525 4.350 0.000 0.000 0.330 22 T C 0.663 175.384 174.700 0.034 0.000 1.075 22 T CA 0.781 62.896 62.100 0.025 0.000 1.129 22 T CB 0.115 68.997 68.868 0.023 0.000 1.071 22 T HN 0.966 nan 8.240 nan 0.000 0.531 23 L N 5.381 126.621 121.223 0.027 0.000 2.349 23 L HA 0.267 4.607 4.340 0.000 0.000 0.275 23 L C 1.097 178.005 176.870 0.063 0.000 1.115 23 L CA -0.810 54.055 54.840 0.042 0.000 0.820 23 L CB 0.566 42.639 42.059 0.024 0.000 1.135 23 L HN 0.933 nan 8.230 nan 0.000 0.445 24 Y N 2.869 123.146 120.300 -0.038 0.000 2.053 24 Y HA -0.329 4.221 4.550 0.000 0.000 0.277 24 Y C 2.539 178.426 175.900 -0.020 0.000 1.159 24 Y CA 2.097 60.172 58.100 -0.041 0.000 1.125 24 Y CB -0.375 38.045 38.460 -0.066 0.000 0.969 24 Y HN 0.806 nan 8.280 nan 0.000 0.492 25 S N 0.142 115.771 115.700 -0.118 0.000 2.672 25 S HA -0.147 4.323 4.470 0.000 0.000 0.250 25 S C 1.054 175.550 174.600 -0.173 0.000 0.975 25 S CA 1.084 59.170 58.200 -0.190 0.000 0.971 25 S CB -0.738 62.435 63.200 -0.044 0.000 0.765 25 S HN 0.589 nan 8.310 nan 0.000 0.543 26 N N 0.777 119.374 118.700 -0.172 0.000 2.294 26 N HA 0.106 4.846 4.740 0.000 0.000 0.186 26 N C 1.349 176.778 175.510 -0.136 0.000 1.107 26 N CA 1.067 54.052 53.050 -0.110 0.000 0.884 26 N CB 0.853 39.304 38.487 -0.059 0.000 1.030 26 N HN 0.604 nan 8.380 nan 0.000 0.482 27 V N -1.777 117.995 119.914 -0.238 0.000 3.477 27 V HA 0.199 4.319 4.120 0.000 0.000 0.297 27 V C 2.085 177.986 176.094 -0.322 0.000 1.433 27 V CA 0.506 62.677 62.300 -0.216 0.000 1.052 27 V CB 0.020 31.762 31.823 -0.136 0.000 0.895 27 V HN 0.095 nan 8.190 nan 0.000 0.438 28 S N 1.541 116.914 115.700 -0.545 0.000 2.369 28 S HA -0.346 4.124 4.470 0.000 0.000 0.225 28 S C 1.592 176.096 174.600 -0.161 0.000 1.043 28 S CA 2.219 60.127 58.200 -0.487 0.000 1.074 28 S CB -1.028 61.940 63.200 -0.388 0.000 0.962 28 S HN 0.643 nan 8.310 nan 0.000 0.433 29 D N 1.198 121.535 120.400 -0.104 0.000 2.182 29 D HA -0.032 4.608 4.640 0.000 0.000 0.201 29 D C 1.882 178.189 176.300 0.011 0.000 0.986 29 D CA 1.079 55.070 54.000 -0.015 0.000 0.847 29 D CB -0.318 40.489 40.800 0.012 0.000 0.942 29 D HN 0.376 nan 8.370 nan 0.000 0.467 30 L N 0.948 122.157 121.223 -0.024 0.000 2.022 30 L HA -0.098 4.242 4.340 0.000 0.000 0.204 30 L C 2.121 178.981 176.870 -0.017 0.000 1.076 30 L CA 1.005 55.830 54.840 -0.025 0.000 0.749 30 L CB -0.673 41.357 42.059 -0.048 0.000 0.903 30 L HN -0.151 nan 8.230 nan 0.000 0.439 31 I N 0.139 120.708 120.570 -0.002 0.000 2.203 31 I HA -0.437 3.733 4.170 0.000 0.000 0.237 31 I C 2.565 178.759 176.117 0.128 0.000 0.993 31 I CA 1.614 62.970 61.300 0.093 0.000 1.277 31 I CB -1.780 36.329 38.000 0.182 0.000 0.984 31 I HN 0.474 nan 8.210 nan 0.000 0.402 32 Q N 0.133 119.985 119.800 0.086 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.128 178.151 176.000 0.038 0.000 1.031 32 Q CA 2.616 58.459 55.803 0.067 0.000 0.886 32 Q CB -0.979 27.789 28.738 0.050 0.000 0.982 32 Q HN 0.619 nan 8.270 nan 0.000 0.417 33 Q N 0.144 119.943 119.800 -0.001 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.788 177.742 176.000 -0.076 0.000 1.015 33 Q CA 2.301 58.056 55.803 -0.080 0.000 0.890 33 Q CB -0.877 27.709 28.738 -0.254 0.000 0.966 33 Q HN 0.348 nan 8.270 nan 0.000 0.412 34 F N 0.995 120.827 119.950 -0.197 0.000 2.000 34 F HA -0.304 4.223 4.527 0.000 0.000 0.296 34 F C 1.945 177.656 175.800 -0.149 0.000 1.159 34 F CA 2.390 60.272 58.000 -0.197 0.000 1.183 34 F CB -1.020 37.877 39.000 -0.173 0.000 0.959 34 F HN 0.248 nan 8.300 nan 0.000 0.490 35 N N 0.385 119.032 118.700 -0.088 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.848 177.237 175.510 -0.202 0.000 1.033 35 N CA 2.059 55.010 53.050 -0.165 0.000 0.880 35 N CB -1.097 37.391 38.487 0.002 0.000 1.069 35 N HN 0.428 nan 8.380 nan 0.000 0.461 36 Q N 1.120 120.848 119.800 -0.119 0.000 2.207 36 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 36 Q C 2.001 177.906 176.000 -0.160 0.000 1.006 36 Q CA 2.068 57.806 55.803 -0.107 0.000 0.903 36 Q CB -0.503 28.192 28.738 -0.071 0.000 0.947 36 Q HN 0.551 nan 8.270 nan 0.000 0.414 37 M N -0.664 118.794 119.600 -0.237 0.000 2.139 37 M HA -0.157 4.323 4.480 0.000 0.000 0.260 37 M C 1.960 178.109 176.300 -0.251 0.000 1.078 37 M CA 2.208 57.354 55.300 -0.257 0.000 1.106 37 M CB -0.325 32.067 32.600 -0.347 0.000 1.275 37 M HN 0.396 nan 8.290 nan 0.000 0.425 38 I N 0.804 121.162 120.570 -0.354 0.000 2.188 38 I HA -0.442 3.728 4.170 0.000 0.000 0.246 38 I C 2.342 178.397 176.117 -0.103 0.000 1.033 38 I CA 2.062 63.231 61.300 -0.219 0.000 1.307 38 I CB -1.014 36.832 38.000 -0.257 0.000 1.005 38 I HN 0.485 nan 8.210 nan 0.000 0.421 39 I N 0.426 120.925 120.570 -0.119 0.000 2.052 39 I HA -0.325 3.845 4.170 0.000 0.000 0.235 39 I C 2.645 178.687 176.117 -0.126 0.000 1.046 39 I CA 2.274 63.523 61.300 -0.085 0.000 1.308 39 I CB -0.983 36.968 38.000 -0.082 0.000 1.031 39 I HN 0.270 nan 8.210 nan 0.000 0.395 40 T N 1.052 115.495 114.554 -0.184 0.000 2.760 40 T HA -0.221 4.129 4.350 0.000 0.000 0.269 40 T C 1.806 176.272 174.700 -0.391 0.000 1.047 40 T CA 1.455 63.378 62.100 -0.295 0.000 1.139 40 T CB -0.145 68.526 68.868 -0.329 0.000 0.855 40 T HN 0.183 nan 8.240 nan 0.000 0.471 41 M N 1.006 120.420 119.600 -0.311 0.000 2.095 41 M HA 0.102 4.582 4.480 0.000 0.000 0.257 41 M C 0.869 177.040 176.300 -0.214 0.000 1.089 41 M CA 0.615 55.682 55.300 -0.389 0.000 1.138 41 M CB -1.463 30.877 32.600 -0.432 0.000 1.303 41 M HN 0.116 nan 8.290 nan 0.000 0.422 42 N N 1.514 120.218 118.700 0.007 0.000 2.036 42 N HA -0.020 4.720 4.740 0.000 0.000 0.288 42 N C 1.055 176.616 175.510 0.086 0.000 1.293 42 N CA 1.550 54.697 53.050 0.162 0.000 0.808 42 N CB -0.048 38.535 38.487 0.159 0.000 1.040 42 N HN 0.678 nan 8.380 nan 0.000 0.489 43 G N 1.177 110.068 108.800 0.150 0.000 2.144 43 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 43 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 43 G C -0.221 174.751 174.900 0.121 0.000 0.988 43 G CA -0.418 44.748 45.100 0.110 0.000 0.659 43 G HN 0.631 nan 8.290 nan 0.000 0.522 44 N N 0.400 119.199 118.700 0.165 0.000 2.240 44 N HA 0.519 5.259 4.740 0.000 0.000 0.302 44 N C -0.864 174.883 175.510 0.394 0.000 1.106 44 N CA -0.427 52.761 53.050 0.230 0.000 0.778 44 N CB 1.738 40.397 38.487 0.286 0.000 1.431 44 N HN 0.413 nan 8.380 nan 0.000 0.479 45 E N 0.874 121.279 120.200 0.342 0.000 2.222 45 E HA 0.513 4.863 4.350 0.000 0.000 0.267 45 E C -1.040 175.778 176.600 0.363 0.000 0.884 45 E CA -0.484 56.168 56.400 0.421 0.000 0.764 45 E CB 1.799 31.636 29.700 0.228 0.000 1.169 45 E HN 0.302 nan 8.360 nan 0.000 0.413 46 F N 0.862 121.015 119.950 0.337 0.000 2.631 46 F HA 0.425 4.952 4.527 0.000 0.000 0.328 46 F C -0.285 175.776 175.800 0.435 0.000 1.067 46 F CA -0.725 57.496 58.000 0.368 0.000 0.969 46 F CB 2.028 41.302 39.000 0.457 0.000 1.332 46 F HN 0.254 nan 8.300 nan 0.000 0.490 47 Q N 1.185 121.302 119.800 0.528 0.000 2.281 47 Q HA 0.512 4.852 4.340 0.000 0.000 0.263 47 Q C -1.752 174.446 176.000 0.331 0.000 0.989 47 Q CA -0.579 55.453 55.803 0.383 0.000 0.852 47 Q CB 2.416 31.266 28.738 0.186 0.000 1.337 47 Q HN 0.878 nan 8.270 nan 0.000 0.418 48 T N 0.041 114.808 114.554 0.355 0.000 2.916 48 T HA 0.929 5.279 4.350 0.000 0.000 0.292 48 T C 0.450 175.226 174.700 0.128 0.000 1.055 48 T CA 0.236 62.471 62.100 0.225 0.000 1.009 48 T CB 1.733 70.754 68.868 0.256 0.000 1.118 48 T HN 1.216 nan 8.240 nan 0.000 0.497 49 G N -0.014 108.818 108.800 0.053 0.000 2.587 49 G HA2 0.349 4.309 3.960 0.000 0.000 0.212 49 G HA3 0.349 4.309 3.960 0.000 0.000 0.212 49 G C 0.563 175.473 174.900 0.017 0.000 1.327 49 G CA 0.612 45.718 45.100 0.010 0.000 0.898 49 G HN 2.558 nan 8.290 nan 0.000 0.551 50 G N -1.495 107.310 108.800 0.009 0.000 2.218 50 G HA2 0.055 4.015 3.960 0.000 0.000 0.216 50 G HA3 0.055 4.015 3.960 0.000 0.000 0.216 50 G C 0.503 175.414 174.900 0.018 0.000 0.994 50 G CA 0.801 45.911 45.100 0.016 0.000 0.637 50 G HN 2.078 nan 8.290 nan 0.000 0.505 51 I N 1.053 121.632 120.570 0.015 0.000 2.460 51 I HA 0.585 4.755 4.170 0.000 0.000 0.298 51 I C 1.388 177.528 176.117 0.039 0.000 0.989 51 I CA 0.662 61.978 61.300 0.027 0.000 1.173 51 I CB 1.257 39.275 38.000 0.029 0.000 1.338 51 I HN 1.221 nan 8.210 nan 0.000 0.456 52 G N 6.386 115.215 108.800 0.049 0.000 2.632 52 G HA2 -0.378 3.582 3.960 0.000 0.000 0.322 52 G HA3 -0.378 3.582 3.960 0.000 0.000 0.322 52 G C 0.422 175.366 174.900 0.073 0.000 1.326 52 G CA 0.555 45.694 45.100 0.065 0.000 0.986 52 G HN 0.760 nan 8.290 nan 0.000 0.541 53 N N 0.657 119.423 118.700 0.110 0.000 2.484 53 N HA 0.228 4.968 4.740 0.000 0.000 0.245 53 N C -0.160 175.457 175.510 0.178 0.000 1.184 53 N CA 0.047 53.178 53.050 0.135 0.000 0.884 53 N CB 0.026 38.601 38.487 0.147 0.000 1.182 53 N HN 0.384 nan 8.380 nan 0.000 0.493 54 L N 1.461 122.728 121.223 0.074 0.000 2.265 54 L HA 0.511 4.851 4.340 0.000 0.000 0.289 54 L C -2.358 174.492 176.870 -0.033 0.000 1.033 54 L CA -1.932 52.872 54.840 -0.059 0.000 0.814 54 L CB 1.055 43.013 42.059 -0.168 0.000 1.203 54 L HN -0.099 nan 8.230 nan 0.000 0.423 55 P HA 0.126 nan 4.420 nan 0.000 0.268 55 P C -0.794 176.498 177.300 -0.012 0.000 1.208 55 P CA 0.364 63.462 63.100 -0.004 0.000 0.777 55 P CB 0.388 32.095 31.700 0.011 0.000 0.875 56 I N 2.447 123.010 120.570 -0.012 0.000 2.442 56 I HA 0.287 4.457 4.170 0.000 0.000 0.279 56 I C 0.606 176.688 176.117 -0.059 0.000 1.081 56 I CA -0.378 60.917 61.300 -0.007 0.000 1.197 56 I CB 0.241 38.240 38.000 -0.002 0.000 1.394 56 I HN 0.126 nan 8.210 nan 0.000 0.488 57 R N 3.524 123.970 120.500 -0.091 0.000 2.404 57 R HA 0.427 4.767 4.340 0.000 0.000 0.291 57 R C -0.551 175.409 176.300 -0.566 0.000 1.025 57 R CA -0.691 55.194 56.100 -0.358 0.000 0.991 57 R CB 1.084 31.094 30.300 -0.483 0.000 1.053 57 R HN 0.380 nan 8.270 nan 0.000 0.479 58 N N 1.075 119.377 118.700 -0.663 0.000 2.417 58 N HA 0.440 5.180 4.740 0.000 0.000 0.300 58 N C -1.592 173.518 175.510 -0.667 0.000 1.102 58 N CA -0.391 52.367 53.050 -0.486 0.000 0.886 58 N CB 1.011 39.413 38.487 -0.141 0.000 1.203 58 N HN 0.306 nan 8.380 nan 0.000 0.496 59 W N 0.480 121.904 121.300 0.207 0.000 2.936 59 W HA 0.579 5.239 4.660 0.000 0.000 0.338 59 W C -0.455 176.219 176.519 0.259 0.000 1.121 59 W CA -0.664 56.784 57.345 0.171 0.000 1.209 59 W CB 0.966 30.445 29.460 0.031 0.000 1.420 59 W HN 0.154 nan 8.180 nan 0.000 0.516 60 N N 0.732 119.661 118.700 0.383 0.000 2.405 60 N HA 0.606 5.346 4.740 0.000 0.000 0.285 60 N C -1.895 173.737 175.510 0.204 0.000 1.262 60 N CA -0.683 52.604 53.050 0.395 0.000 0.773 60 N CB 2.258 40.885 38.487 0.234 0.000 1.490 60 N HN 0.169 nan 8.380 nan 0.000 0.486 61 F N 0.076 120.165 119.950 0.232 0.000 2.540 61 F HA 0.364 4.891 4.527 0.000 0.000 0.317 61 F C -0.300 175.673 175.800 0.287 0.000 1.104 61 F CA -0.811 57.377 58.000 0.313 0.000 0.913 61 F CB 1.740 40.814 39.000 0.123 0.000 1.170 61 F HN 0.326 nan 8.300 nan 0.000 0.450 62 D N 2.556 123.283 120.400 0.545 0.000 2.484 62 D HA 0.329 4.969 4.640 0.000 0.000 0.223 62 D C -1.859 174.485 176.300 0.073 0.000 1.350 62 D CA 0.078 54.219 54.000 0.236 0.000 0.940 62 D CB 0.091 40.908 40.800 0.029 0.000 1.525 62 D HN 0.142 nan 8.370 nan 0.000 0.504 63 F N 0.748 120.730 119.950 0.054 0.000 2.577 63 F HA 0.789 5.316 4.527 0.000 0.000 0.318 63 F C 1.252 177.063 175.800 0.019 0.000 1.065 63 F CA -0.723 57.297 58.000 0.033 0.000 0.929 63 F CB 2.015 41.054 39.000 0.065 0.000 1.237 63 F HN 0.166 nan 8.300 nan 0.000 0.468 64 G N 1.131 110.031 108.800 0.167 0.000 2.547 64 G HA2 0.591 4.551 3.960 0.000 0.000 0.291 64 G HA3 0.591 4.551 3.960 0.000 0.000 0.291 64 G C -0.243 174.732 174.900 0.126 0.000 1.211 64 G CA -0.566 44.596 45.100 0.103 0.000 0.950 64 G HN 0.551 nan 8.290 nan 0.000 0.504 65 L N -1.458 119.820 121.223 0.092 0.000 2.884 65 L HA 0.595 4.935 4.340 0.000 0.000 0.199 65 L C -0.083 176.862 176.870 0.125 0.000 1.828 65 L CA -0.840 54.059 54.840 0.098 0.000 2.124 65 L CB 0.366 42.469 42.059 0.073 0.000 2.736 65 L HN 0.190 nan 8.230 nan 0.000 0.592 66 L N -0.373 120.941 121.223 0.151 0.000 2.386 66 L HA 0.486 4.826 4.340 0.000 0.000 0.271 66 L C 0.237 177.223 176.870 0.194 0.000 0.993 66 L CA -0.734 54.230 54.840 0.208 0.000 0.819 66 L CB 1.783 43.999 42.059 0.262 0.000 1.294 66 L HN 0.566 nan 8.230 nan 0.000 0.414 67 G N 0.236 109.163 108.800 0.211 0.000 2.771 67 G HA2 0.241 4.201 3.960 0.000 0.000 0.242 67 G HA3 0.241 4.201 3.960 0.000 0.000 0.242 67 G C 0.753 175.623 174.900 -0.051 0.000 1.233 67 G CA 0.573 45.700 45.100 0.046 0.000 0.858 67 G HN 0.775 nan 8.290 nan 0.000 0.591 68 T N -3.671 110.776 114.554 -0.178 0.000 2.986 68 T HA 0.204 4.554 4.350 0.000 0.000 0.264 68 T C 1.010 175.331 174.700 -0.632 0.000 0.964 68 T CA 0.609 62.515 62.100 -0.324 0.000 0.895 68 T CB 0.027 68.842 68.868 -0.089 0.000 1.163 68 T HN 0.510 nan 8.240 nan 0.000 0.517 69 T N 2.678 116.986 114.554 -0.410 0.000 2.788 69 T HA 0.671 5.021 4.350 0.000 0.000 0.280 69 T C -0.372 174.054 174.700 -0.457 0.000 0.984 69 T CA -0.483 61.399 62.100 -0.364 0.000 0.972 69 T CB 0.393 69.137 68.868 -0.206 0.000 1.039 69 T HN 0.486 nan 8.240 nan 0.000 0.530 70 L N 0.348 121.382 121.223 -0.315 0.000 1.541 70 L HA -0.124 4.216 4.340 0.000 0.000 0.531 70 L C 0.707 177.462 176.870 -0.192 0.000 1.000 70 L CA -0.486 54.199 54.840 -0.259 0.000 1.155 70 L CB -0.389 41.465 42.059 -0.342 0.000 1.977 70 L HN 0.527 nan 8.230 nan 0.000 1.079 71 L N 3.102 124.269 121.223 -0.093 0.000 1.976 71 L HA 0.041 4.381 4.340 0.000 0.000 0.209 71 L C 1.035 177.907 176.870 0.004 0.000 1.071 71 L CA 2.245 57.073 54.840 -0.021 0.000 0.746 71 L CB -0.115 41.935 42.059 -0.014 0.000 0.890 71 L HN 0.738 nan 8.230 nan 0.000 0.432 72 N N -1.807 116.877 118.700 -0.026 0.000 2.471 72 N HA 0.500 5.240 4.740 0.000 0.000 0.288 72 N C -1.366 174.113 175.510 -0.051 0.000 1.220 72 N CA -0.616 52.427 53.050 -0.012 0.000 0.893 72 N CB 1.049 39.534 38.487 -0.004 0.000 1.256 72 N HN -0.040 nan 8.380 nan 0.000 0.534 73 L N 1.106 122.318 121.223 -0.018 0.000 2.305 73 L HA 0.326 4.666 4.340 0.000 0.000 0.281 73 L C -0.150 176.733 176.870 0.021 0.000 1.085 73 L CA -0.734 54.096 54.840 -0.017 0.000 0.813 73 L CB 0.509 42.621 42.059 0.087 0.000 1.157 73 L HN 0.634 nan 8.230 nan 0.000 0.436 74 D N 2.803 123.220 120.400 0.029 0.000 2.163 74 D HA 0.256 4.896 4.640 0.000 0.000 0.248 74 D C 0.765 177.119 176.300 0.090 0.000 1.035 74 D CA -0.324 53.702 54.000 0.045 0.000 0.872 74 D CB 2.070 42.883 40.800 0.023 0.000 1.183 74 D HN 0.529 nan 8.370 nan 0.000 0.445 75 A N 3.836 126.691 122.820 0.059 0.000 1.906 75 A HA -0.423 3.897 4.320 0.000 0.000 0.222 75 A C 1.960 179.582 177.584 0.064 0.000 1.282 75 A CA 2.741 54.810 52.037 0.053 0.000 0.675 75 A CB -1.445 17.574 19.000 0.031 0.000 0.838 75 A HN 0.825 nan 8.150 nan 0.000 0.469 76 N N -1.819 116.919 118.700 0.063 0.000 2.132 76 N HA -0.260 4.480 4.740 0.000 0.000 0.191 76 N C 1.547 177.113 175.510 0.093 0.000 1.015 76 N CA 2.288 55.375 53.050 0.063 0.000 0.864 76 N CB -0.477 38.045 38.487 0.058 0.000 1.006 76 N HN 0.584 nan 8.380 nan 0.000 0.430 77 Y N 0.561 120.856 120.300 -0.009 0.000 2.128 77 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 77 Y C 2.117 178.010 175.900 -0.011 0.000 1.154 77 Y CA 1.681 59.775 58.100 -0.010 0.000 1.149 77 Y CB -0.666 37.786 38.460 -0.013 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.429 120.338 119.914 -0.008 0.000 2.214 78 V HA -0.325 3.795 4.120 0.000 0.000 0.245 78 V C 2.377 178.398 176.094 -0.121 0.000 1.047 78 V CA 2.273 64.512 62.300 -0.103 0.000 0.998 78 V CB -0.952 30.862 31.823 -0.014 0.000 0.633 78 V HN 0.294 nan 8.190 nan 0.000 0.446 79 E N 0.907 121.075 120.200 -0.054 0.000 2.169 79 E HA -0.269 4.081 4.350 0.000 0.000 0.202 79 E C 2.343 178.912 176.600 -0.051 0.000 1.016 79 E CA 2.350 58.727 56.400 -0.039 0.000 0.817 79 E CB -0.773 28.919 29.700 -0.013 0.000 0.736 79 E HN 0.886 nan 8.360 nan 0.000 0.462 80 T N -2.034 112.475 114.554 -0.075 0.000 3.035 80 T HA 0.205 4.555 4.350 0.000 0.000 0.268 80 T C 1.852 176.494 174.700 -0.095 0.000 1.109 80 T CA 0.951 63.011 62.100 -0.067 0.000 1.119 80 T CB 0.149 68.982 68.868 -0.058 0.000 0.900 80 T HN 0.169 nan 8.240 nan 0.000 0.503 81 A N 1.926 124.638 122.820 -0.181 0.000 1.887 81 A HA 0.278 4.598 4.320 0.000 0.000 0.210 81 A C 2.511 180.031 177.584 -0.107 0.000 1.221 81 A CA 0.417 52.333 52.037 -0.201 0.000 0.635 81 A CB -0.485 18.285 19.000 -0.384 0.000 0.881 81 A HN 0.357 nan 8.150 nan 0.000 0.456 82 R N 0.199 120.640 120.500 -0.099 0.000 2.133 82 R HA -0.187 4.153 4.340 0.000 0.000 0.247 82 R C 2.138 178.449 176.300 0.018 0.000 1.151 82 R CA 1.529 57.602 56.100 -0.045 0.000 0.971 82 R CB -0.373 29.906 30.300 -0.035 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.028 118.688 118.700 0.027 0.000 2.223 83 N HA -0.129 4.611 4.740 0.000 0.000 0.185 83 N C 1.046 176.649 175.510 0.155 0.000 1.016 83 N CA 1.676 54.771 53.050 0.074 0.000 0.863 83 N CB 0.061 38.576 38.487 0.046 0.000 0.983 83 N HN 0.141 nan 8.380 nan 0.000 0.429 84 T N 1.101 115.752 114.554 0.161 0.000 2.942 84 T HA 0.143 4.493 4.350 0.000 0.000 0.265 84 T C 2.055 176.892 174.700 0.229 0.000 1.062 84 T CA 0.322 62.586 62.100 0.274 0.000 1.139 84 T CB 0.201 69.207 68.868 0.231 0.000 0.883 84 T HN 0.192 nan 8.240 nan 0.000 0.468 85 I N 1.581 122.215 120.570 0.107 0.000 2.142 85 I HA -0.169 4.001 4.170 0.000 0.000 0.240 85 I C 2.256 178.500 176.117 0.212 0.000 1.078 85 I CA 1.184 62.536 61.300 0.086 0.000 1.343 85 I CB -0.442 37.552 38.000 -0.010 0.000 1.046 85 I HN 0.126 nan 8.210 nan 0.000 0.405 86 D N 0.185 120.696 120.400 0.185 0.000 2.239 86 D HA -0.255 4.385 4.640 0.000 0.000 0.202 86 D C 1.864 178.339 176.300 0.292 0.000 0.993 86 D CA 1.505 55.624 54.000 0.198 0.000 0.874 86 D CB -0.219 40.676 40.800 0.160 0.000 0.922 86 D HN 0.406 nan 8.370 nan 0.000 0.464 87 Y N -0.201 120.240 120.300 0.235 0.000 2.337 87 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 87 Y C 1.786 177.758 175.900 0.121 0.000 1.123 87 Y CA 0.784 59.007 58.100 0.206 0.000 1.201 87 Y CB -0.262 38.335 38.460 0.228 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.225 118.726 119.950 0.003 0.000 2.234 88 F HA -0.117 4.410 4.527 0.000 0.000 0.296 88 F C 2.272 178.067 175.800 -0.009 0.000 1.089 88 F CA 1.150 59.115 58.000 -0.059 0.000 1.343 88 F CB -1.039 37.947 39.000 -0.022 0.000 1.040 88 F HN -0.174 nan 8.300 nan 0.000 0.498 89 V N 0.188 120.217 119.914 0.192 0.000 2.214 89 V HA -0.347 3.773 4.120 0.000 0.000 0.244 89 V C 2.090 178.194 176.094 0.017 0.000 1.045 89 V CA 2.277 64.629 62.300 0.088 0.000 0.993 89 V CB -0.934 30.940 31.823 0.086 0.000 0.633 89 V HN 0.199 nan 8.190 nan 0.000 0.449 90 D N -0.842 119.587 120.400 0.049 0.000 2.322 90 D HA -0.233 4.407 4.640 0.000 0.000 0.210 90 D C 1.622 177.864 176.300 -0.097 0.000 0.983 90 D CA 1.186 55.221 54.000 0.057 0.000 0.902 90 D CB -0.137 40.769 40.800 0.177 0.000 0.905 90 D HN 0.439 nan 8.370 nan 0.000 0.483 91 F N 0.073 119.712 119.950 -0.519 0.000 2.092 91 F HA -0.044 4.483 4.527 0.000 0.000 0.286 91 F C 2.234 177.635 175.800 -0.665 0.000 1.116 91 F CA 0.929 58.283 58.000 -1.077 0.000 1.185 91 F CB -0.838 37.481 39.000 -1.135 0.000 1.034 91 F HN -0.126 nan 8.300 nan 0.000 0.479 92 V N 1.111 120.692 119.914 -0.555 0.000 2.277 92 V HA -0.402 3.718 4.120 0.000 0.000 0.253 92 V C 2.168 178.022 176.094 -0.400 0.000 1.067 92 V CA 2.387 64.382 62.300 -0.508 0.000 1.047 92 V CB -1.111 30.605 31.823 -0.178 0.000 0.649 92 V HN 0.442 nan 8.190 nan 0.000 0.447 93 D N 0.415 120.666 120.400 -0.249 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.056 178.245 176.300 -0.186 0.000 1.000 93 D CA 1.900 55.814 54.000 -0.145 0.000 0.839 93 D CB -0.343 40.424 40.800 -0.055 0.000 0.955 93 D HN 0.390 nan 8.370 nan 0.000 0.446 94 N N -0.542 118.019 118.700 -0.231 0.000 2.272 94 N HA -0.119 4.621 4.740 0.000 0.000 0.185 94 N C 1.857 177.195 175.510 -0.287 0.000 1.014 94 N CA 0.755 53.697 53.050 -0.180 0.000 0.870 94 N CB 0.114 38.619 38.487 0.030 0.000 0.975 94 N HN 0.177 nan 8.380 nan 0.000 0.433 95 V N 0.517 120.117 119.914 -0.523 0.000 2.283 95 V HA -0.199 3.921 4.120 0.000 0.000 0.243 95 V C 2.603 178.545 176.094 -0.254 0.000 1.039 95 V CA 1.023 63.036 62.300 -0.478 0.000 1.016 95 V CB -0.702 30.689 31.823 -0.720 0.000 0.650 95 V HN 0.320 nan 8.190 nan 0.000 0.449 96 C N 0.336 119.501 119.300 -0.224 0.000 2.396 96 C HA -0.272 4.188 4.460 0.000 0.000 0.281 96 C C 2.980 177.925 174.990 -0.075 0.000 1.208 96 C CA 1.912 60.859 59.018 -0.119 0.000 1.754 96 C CB -1.016 26.669 27.740 -0.091 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.366 119.919 119.600 -0.078 0.000 2.116 97 M HA -0.244 4.236 4.480 0.000 0.000 0.255 97 M C 1.741 178.006 176.300 -0.059 0.000 1.075 97 M CA 2.366 57.633 55.300 -0.055 0.000 1.087 97 M CB -1.023 31.514 32.600 -0.105 0.000 1.340 97 M HN 0.452 nan 8.290 nan 0.000 0.402 98 D N 0.191 120.542 120.400 -0.082 0.000 2.178 98 D HA -0.187 4.453 4.640 0.000 0.000 0.201 98 D C 1.782 178.073 176.300 -0.015 0.000 0.980 98 D CA 1.222 55.192 54.000 -0.051 0.000 0.842 98 D CB 0.089 40.861 40.800 -0.046 0.000 0.948 98 D HN 0.344 nan 8.370 nan 0.000 0.472 99 E N -1.117 119.074 120.200 -0.015 0.000 2.474 99 E HA 0.166 4.516 4.350 0.000 0.000 0.195 99 E C 1.219 177.850 176.600 0.052 0.000 1.039 99 E CA 0.103 56.511 56.400 0.014 0.000 0.881 99 E CB -0.030 29.667 29.700 -0.004 0.000 0.970 99 E HN 0.264 nan 8.360 nan 0.000 0.486 100 M N 0.145 119.776 119.600 0.052 0.000 2.505 100 M HA 0.089 4.569 4.480 0.000 0.000 0.230 100 M C 0.845 177.220 176.300 0.125 0.000 1.153 100 M CA 0.074 55.432 55.300 0.096 0.000 0.997 100 M CB 0.827 33.474 32.600 0.078 0.000 1.606 100 M HN 0.190 nan 8.290 nan 0.000 0.481 101 V N -3.582 116.398 119.914 0.110 0.000 3.350 101 V HA 0.291 4.411 4.120 0.000 0.000 0.246 101 V C 0.718 176.889 176.094 0.128 0.000 1.363 101 V CA -0.399 61.978 62.300 0.128 0.000 1.162 101 V CB -0.052 31.828 31.823 0.095 0.000 0.947 101 V HN 0.194 nan 8.190 nan 0.000 0.454 102 R N 2.771 123.327 120.500 0.093 0.000 2.543 102 R HA 0.544 4.885 4.340 0.000 0.000 0.277 102 R C -0.415 175.927 176.300 0.070 0.000 1.074 102 R CA 0.241 56.383 56.100 0.070 0.000 1.076 102 R CB 0.411 30.739 30.300 0.046 0.000 0.993 102 R HN 0.724 nan 8.270 nan 0.000 0.459 103 E N 0.570 120.787 120.200 0.027 0.000 2.317 103 E HA 0.422 4.772 4.350 0.000 0.000 0.270 103 E C -1.257 175.313 176.600 -0.050 0.000 0.885 103 E CA -0.980 55.395 56.400 -0.041 0.000 0.760 103 E CB 2.291 31.911 29.700 -0.134 0.000 1.227 103 E HN 0.335 nan 8.360 nan 0.000 0.434 104 S N 1.119 116.778 115.700 -0.068 0.000 2.736 104 S HA 0.056 4.526 4.470 0.000 0.000 0.285 104 S C 0.485 175.044 174.600 -0.068 0.000 1.163 104 S CA -0.481 57.689 58.200 -0.050 0.000 1.025 104 S CB 1.312 64.499 63.200 -0.022 0.000 1.030 104 S HN 0.546 nan 8.310 nan 0.000 0.486 105 Q N 2.796 122.557 119.800 -0.065 0.000 2.062 105 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 105 Q C 1.863 177.832 176.000 -0.053 0.000 0.996 105 Q CA 1.811 57.575 55.803 -0.066 0.000 0.859 105 Q CB -0.380 28.328 28.738 -0.049 0.000 0.920 105 Q HN 0.684 nan 8.270 nan 0.000 0.415 106 R N 1.012 121.490 120.500 -0.038 0.000 2.280 106 R HA -0.082 4.258 4.340 0.000 0.000 0.209 106 R C 0.477 176.760 176.300 -0.029 0.000 1.059 106 R CA 1.534 57.616 56.100 -0.029 0.000 0.847 106 R CB -0.680 29.608 30.300 -0.020 0.000 0.763 106 R HN 0.087 nan 8.270 nan 0.000 0.452 107 N N -0.176 118.513 118.700 -0.018 0.000 3.234 107 N HA 0.222 4.962 4.740 0.000 0.000 0.272 107 N C -0.304 175.206 175.510 -0.001 0.000 1.254 107 N CA 0.231 53.276 53.050 -0.008 0.000 1.087 107 N CB 0.879 39.369 38.487 0.005 0.000 1.356 107 N HN 0.495 nan 8.380 nan 0.000 0.511 108 G N -0.021 108.767 108.800 -0.019 0.000 2.956 108 G HA2 -0.109 3.851 3.960 0.000 0.000 0.207 108 G HA3 -0.109 3.851 3.960 0.000 0.000 0.207 108 G C 1.107 176.026 174.900 0.031 0.000 1.162 108 G CA 0.185 45.274 45.100 -0.018 0.000 0.796 108 G HN 0.488 nan 8.290 nan 0.000 0.527 109 I N -0.290 120.304 120.570 0.040 0.000 4.057 109 I HA 0.582 4.752 4.170 0.000 0.000 0.334 109 I C 1.181 177.393 176.117 0.157 0.000 1.308 109 I CA -0.643 60.705 61.300 0.080 0.000 1.125 109 I CB 0.263 38.261 38.000 -0.002 0.000 1.034 109 I HN 0.049 nan 8.210 nan 0.000 0.401 110 A N 0.863 123.752 122.820 0.115 0.000 2.269 110 A HA 0.804 5.124 4.320 0.000 0.000 0.327 110 A C -2.558 175.094 177.584 0.113 0.000 1.112 110 A CA -1.505 50.608 52.037 0.127 0.000 0.865 110 A CB -0.254 18.790 19.000 0.074 0.000 1.227 110 A HN 0.094 nan 8.150 nan 0.000 0.498 111 P HA 0.162 nan 4.420 nan 0.000 0.269 111 P C -0.068 177.253 177.300 0.035 0.000 1.209 111 P CA 0.044 63.176 63.100 0.053 0.000 0.776 111 P CB 0.687 32.403 31.700 0.026 0.000 0.876 112 Q N 0.480 120.297 119.800 0.028 0.000 2.619 112 Q HA 0.080 4.420 4.340 0.000 0.000 0.195 112 Q C 0.571 176.576 176.000 0.009 0.000 0.910 112 Q CA 0.550 56.365 55.803 0.020 0.000 0.862 112 Q CB -1.258 27.498 28.738 0.029 0.000 1.123 112 Q HN 0.605 nan 8.270 nan 0.000 0.636 113 S N 2.319 118.024 115.700 0.009 0.000 2.554 113 S HA -0.063 4.407 4.470 0.000 0.000 0.290 113 S C 0.526 175.124 174.600 -0.005 0.000 1.309 113 S CA 0.064 58.267 58.200 0.005 0.000 1.047 113 S CB 0.458 63.661 63.200 0.004 0.000 0.828 113 S HN 0.099 nan 8.310 nan 0.000 0.509 114 D N 2.271 122.670 120.400 -0.002 0.000 2.221 114 D HA -0.060 4.580 4.640 0.000 0.000 0.204 114 D C 2.015 178.294 176.300 -0.034 0.000 0.982 114 D CA 1.513 55.499 54.000 -0.024 0.000 0.857 114 D CB -0.511 40.281 40.800 -0.013 0.000 0.934 114 D HN 0.608 nan 8.370 nan 0.000 0.475 115 S N 0.508 116.225 115.700 0.028 0.000 2.338 115 S HA -0.124 4.346 4.470 0.000 0.000 0.218 115 S C 1.836 176.482 174.600 0.077 0.000 1.032 115 S CA 0.507 58.777 58.200 0.117 0.000 0.999 115 S CB -0.310 62.962 63.200 0.120 0.000 0.905 115 S HN 0.172 nan 8.310 nan 0.000 0.439 116 L N 2.068 123.298 121.223 0.011 0.000 2.072 116 L HA 0.144 4.484 4.340 0.000 0.000 0.205 116 L C 1.944 178.778 176.870 -0.060 0.000 1.079 116 L CA 1.342 56.169 54.840 -0.022 0.000 0.752 116 L CB -0.735 41.305 42.059 -0.032 0.000 0.906 116 L HN 0.281 nan 8.230 nan 0.000 0.436 117 I N -0.124 120.413 120.570 -0.055 0.000 2.229 117 I HA -0.408 3.762 4.170 0.000 0.000 0.250 117 I C 2.501 178.541 176.117 -0.129 0.000 1.096 117 I CA 1.834 63.093 61.300 -0.069 0.000 1.358 117 I CB -0.411 37.557 38.000 -0.054 0.000 1.047 117 I HN 0.367 nan 8.210 nan 0.000 0.422 118 K N 0.981 121.271 120.400 -0.183 0.000 2.211 118 K HA -0.107 4.213 4.320 0.000 0.000 0.203 118 K C 2.043 178.325 176.600 -0.529 0.000 1.050 118 K CA 0.836 56.930 56.287 -0.321 0.000 0.945 118 K CB 0.102 32.352 32.500 -0.418 0.000 0.732 118 K HN 0.310 nan 8.250 nan 0.000 0.451 119 L N 0.441 121.434 121.223 -0.384 0.000 2.131 119 L HA -0.100 4.240 4.340 0.000 0.000 0.206 119 L C 2.264 178.966 176.870 -0.280 0.000 1.087 119 L CA 1.096 55.664 54.840 -0.454 0.000 0.767 119 L CB -0.485 41.488 42.059 -0.144 0.000 0.917 119 L HN 0.205 nan 8.230 nan 0.000 0.441 120 S N 0.204 115.813 115.700 -0.152 0.000 2.500 120 S HA -0.045 4.425 4.470 0.000 0.000 0.239 120 S C 1.324 175.896 174.600 -0.046 0.000 0.989 120 S CA 0.244 58.410 58.200 -0.057 0.000 0.951 120 S CB -1.303 61.883 63.200 -0.023 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.523 121 G N 1.219 109.941 108.800 -0.130 0.000 2.562 121 G HA2 0.300 4.260 3.960 0.000 0.000 0.233 121 G HA3 0.300 4.260 3.960 0.000 0.000 0.233 121 G C 0.627 175.583 174.900 0.094 0.000 1.266 121 G CA -0.090 44.985 45.100 -0.041 0.000 0.852 121 G HN 0.266 nan 8.290 nan 0.000 0.581 122 I N 0.662 121.301 120.570 0.116 0.000 2.202 122 I HA -0.113 4.057 4.170 0.000 0.000 0.242 122 I C 2.756 178.984 176.117 0.186 0.000 1.091 122 I CA 1.701 63.079 61.300 0.130 0.000 1.368 122 I CB -0.230 37.822 38.000 0.088 0.000 1.058 122 I HN 0.729 nan 8.210 nan 0.000 0.410 123 K N -0.630 119.910 120.400 0.233 0.000 2.520 123 K HA -0.176 4.144 4.320 0.000 0.000 0.197 123 K C 1.263 177.935 176.600 0.119 0.000 1.044 123 K CA 1.583 57.972 56.287 0.171 0.000 0.938 123 K CB -0.645 31.938 32.500 0.138 0.000 0.767 123 K HN 0.314 nan 8.250 nan 0.000 0.481 124 F N 0.968 120.930 119.950 0.019 0.000 2.717 124 F HA 0.247 4.774 4.527 0.000 0.000 0.297 124 F C 1.970 177.784 175.800 0.022 0.000 1.113 124 F CA -0.280 57.730 58.000 0.017 0.000 1.319 124 F CB 0.147 39.164 39.000 0.029 0.000 1.097 124 F HN -0.152 nan 8.300 nan 0.000 0.595 125 K N 1.140 121.668 120.400 0.213 0.000 2.286 125 K HA -0.128 4.192 4.320 0.000 0.000 0.203 125 K C 1.700 178.359 176.600 0.099 0.000 1.045 125 K CA 1.085 57.455 56.287 0.140 0.000 0.935 125 K CB -0.202 32.366 32.500 0.114 0.000 0.737 125 K HN 0.063 nan 8.250 nan 0.000 0.460 126 R N -0.134 120.405 120.500 0.065 0.000 2.395 126 R HA -0.036 4.304 4.340 0.000 0.000 0.203 126 R C 0.951 177.270 176.300 0.032 0.000 1.076 126 R CA 0.791 56.912 56.100 0.034 0.000 1.059 126 R CB -0.186 30.110 30.300 -0.006 0.000 0.860 126 R HN 0.328 nan 8.270 nan 0.000 0.476 127 I N -1.134 119.469 120.570 0.054 0.000 4.181 127 I HA -0.010 4.160 4.170 0.000 0.000 0.331 127 I C 0.632 176.811 176.117 0.104 0.000 1.312 127 I CA -0.422 60.906 61.300 0.046 0.000 1.146 127 I CB -0.054 37.963 38.000 0.027 0.000 1.074 127 I HN -0.000 nan 8.210 nan 0.000 0.402 128 N N 2.603 121.387 118.700 0.140 0.000 2.265 128 N HA -0.025 4.715 4.740 0.000 0.000 0.231 128 N C -0.735 174.959 175.510 0.306 0.000 1.266 128 N CA 1.029 54.198 53.050 0.197 0.000 0.862 128 N CB 0.460 39.043 38.487 0.161 0.000 1.100 128 N HN 0.130 nan 8.380 nan 0.000 0.439 129 F N 0.709 120.719 119.950 0.100 0.000 2.780 129 F HA 0.130 4.657 4.527 0.000 0.000 0.320 129 F C -1.200 174.680 175.800 0.133 0.000 1.118 129 F CA -1.005 57.047 58.000 0.086 0.000 0.964 129 F CB 0.201 39.228 39.000 0.045 0.000 1.249 129 F HN 0.559 nan 8.300 nan 0.000 0.455 130 D N 3.683 123.611 120.400 -0.785 0.000 3.060 130 D HA -0.279 4.361 4.640 0.000 0.000 0.209 130 D C -0.646 175.689 176.300 0.059 0.000 1.232 130 D CA 1.281 54.931 54.000 -0.582 0.000 0.841 130 D CB -0.613 39.536 40.800 -1.085 0.000 0.863 130 D HN 0.709 nan 8.370 nan 0.000 0.389 131 N N 1.013 119.772 118.700 0.099 0.000 3.034 131 N HA 0.145 4.885 4.740 0.000 0.000 0.265 131 N C 0.625 176.119 175.510 -0.026 0.000 1.166 131 N CA 0.100 53.193 53.050 0.072 0.000 1.081 131 N CB 0.531 38.979 38.487 -0.065 0.000 1.378 131 N HN 0.253 nan 8.380 nan 0.000 0.520 132 S N -1.219 114.516 115.700 0.058 0.000 2.559 132 S HA 0.020 4.490 4.470 0.000 0.000 0.226 132 S C 0.752 175.371 174.600 0.032 0.000 1.000 132 S CA -0.582 57.628 58.200 0.016 0.000 0.948 132 S CB 0.541 63.750 63.200 0.016 0.000 0.870 132 S HN 0.241 nan 8.310 nan 0.000 0.497 133 S N 2.438 118.181 115.700 0.073 0.000 2.437 133 S HA 0.136 4.606 4.470 0.000 0.000 0.304 133 S C 1.171 175.802 174.600 0.051 0.000 1.167 133 S CA -0.278 57.984 58.200 0.103 0.000 1.106 133 S CB -0.048 63.297 63.200 0.242 0.000 1.099 133 S HN 0.547 nan 8.310 nan 0.000 0.524 134 E N 3.790 124.028 120.200 0.063 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.507 177.111 176.600 0.007 0.000 1.125 134 E CA 2.395 58.811 56.400 0.026 0.000 1.067 134 E CB -0.270 29.476 29.700 0.076 0.000 0.903 134 E HN 0.948 nan 8.360 nan 0.000 0.466 135 Y N -0.505 119.794 120.300 -0.001 0.000 2.184 135 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 135 Y C 2.210 178.156 175.900 0.077 0.000 1.129 135 Y CA 1.212 59.371 58.100 0.098 0.000 1.144 135 Y CB -0.392 38.171 38.460 0.172 0.000 0.995 135 Y HN 0.206 nan 8.280 nan 0.000 0.513 136 I N 0.322 120.930 120.570 0.065 0.000 2.315 136 I HA -0.230 3.940 4.170 0.000 0.000 0.248 136 I C 2.289 178.389 176.117 -0.028 0.000 1.117 136 I CA 1.511 62.763 61.300 -0.080 0.000 1.404 136 I CB -0.617 37.002 38.000 -0.635 0.000 1.071 136 I HN 0.268 nan 8.210 nan 0.000 0.419 137 E N 0.370 120.512 120.200 -0.097 0.000 2.086 137 E HA -0.293 4.057 4.350 0.000 0.000 0.200 137 E C 1.731 178.285 176.600 -0.076 0.000 1.012 137 E CA 1.715 58.060 56.400 -0.091 0.000 0.812 137 E CB -0.153 29.480 29.700 -0.112 0.000 0.743 137 E HN 0.587 nan 8.360 nan 0.000 0.453 138 N N -0.124 118.501 118.700 -0.126 0.000 2.409 138 N HA -0.121 4.619 4.740 0.000 0.000 0.179 138 N C 1.456 176.971 175.510 0.008 0.000 1.032 138 N CA 0.528 53.475 53.050 -0.171 0.000 0.898 138 N CB -0.259 37.913 38.487 -0.525 0.000 0.971 138 N HN 0.440 nan 8.380 nan 0.000 0.441 139 W N 2.850 124.126 121.300 -0.040 0.000 2.381 139 W HA -0.053 4.607 4.660 0.000 0.000 0.301 139 W C 1.435 177.952 176.519 -0.004 0.000 1.205 139 W CA 0.918 58.275 57.345 0.020 0.000 1.285 139 W CB -0.450 29.032 29.460 0.037 0.000 1.133 139 W HN 0.031 nan 8.180 nan 0.000 0.521 140 N N 1.075 119.930 118.700 0.259 0.000 2.028 140 N HA -0.194 4.546 4.740 0.000 0.000 0.194 140 N C 2.005 177.511 175.510 -0.008 0.000 1.050 140 N CA 2.237 55.380 53.050 0.156 0.000 0.848 140 N CB -1.138 37.422 38.487 0.122 0.000 1.038 140 N HN 0.211 nan 8.380 nan 0.000 0.423 141 L N 1.312 122.518 121.223 -0.028 0.000 2.283 141 L HA -0.216 4.124 4.340 0.000 0.000 0.217 141 L C 2.538 179.358 176.870 -0.084 0.000 1.104 141 L CA 1.172 55.978 54.840 -0.056 0.000 0.772 141 L CB -0.379 41.638 42.059 -0.071 0.000 0.899 141 L HN 0.345 nan 8.230 nan 0.000 0.439 142 Q N 0.477 120.197 119.800 -0.134 0.000 2.226 142 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 142 Q C 1.801 177.679 176.000 -0.203 0.000 0.945 142 Q CA 1.203 56.901 55.803 -0.174 0.000 0.861 142 Q CB -0.019 28.581 28.738 -0.230 0.000 0.953 142 Q HN 0.417 nan 8.270 nan 0.000 0.490 143 N N 0.636 119.179 118.700 -0.262 0.000 2.272 143 N HA -0.119 4.621 4.740 0.000 0.000 0.185 143 N C 1.268 176.726 175.510 -0.087 0.000 1.014 143 N CA 1.031 53.963 53.050 -0.197 0.000 0.870 143 N CB 0.074 38.486 38.487 -0.125 0.000 0.975 143 N HN 0.180 nan 8.380 nan 0.000 0.433 144 R N 0.032 120.492 120.500 -0.066 0.000 2.310 144 R HA 0.258 4.598 4.340 0.000 0.000 0.202 144 R C -0.336 175.937 176.300 -0.045 0.000 0.933 144 R CA -0.114 55.964 56.100 -0.037 0.000 1.054 144 R CB 0.174 30.460 30.300 -0.023 0.000 0.985 144 R HN 0.115 nan 8.270 nan 0.000 0.489 145 R N 1.357 121.817 120.500 -0.066 0.000 2.855 145 R HA -0.196 4.144 4.340 0.000 0.000 0.288 145 R C -0.666 175.604 176.300 -0.049 0.000 0.942 145 R CA 0.589 56.653 56.100 -0.061 0.000 0.705 145 R CB -1.312 28.959 30.300 -0.048 0.000 1.791 145 R HN 0.386 nan 8.270 nan 0.000 0.478 146 Q N -0.081 119.687 119.800 -0.054 0.000 2.831 146 Q HA 0.382 4.722 4.340 0.000 0.000 0.322 146 Q C -0.663 175.311 176.000 -0.044 0.000 0.923 146 Q CA -1.143 54.634 55.803 -0.044 0.000 0.767 146 Q CB 2.179 30.893 28.738 -0.041 0.000 1.469 146 Q HN 0.307 nan 8.270 nan 0.000 0.496 147 R N 1.599 122.077 120.500 -0.037 0.000 2.242 147 R HA 0.143 4.483 4.340 0.000 0.000 0.334 147 R C 0.376 176.651 176.300 -0.042 0.000 1.071 147 R CA 0.323 56.405 56.100 -0.031 0.000 0.922 147 R CB 0.282 30.567 30.300 -0.024 0.000 1.023 147 R HN 0.722 nan 8.270 nan 0.000 0.458 148 T N 1.203 115.739 114.554 -0.029 0.000 5.193 148 T HA 0.520 4.870 4.350 0.000 0.000 0.380 148 T C 0.734 175.392 174.700 -0.069 0.000 1.047 148 T CA 0.063 62.133 62.100 -0.049 0.000 0.901 148 T CB 0.139 69.042 68.868 0.059 0.000 1.613 148 T HN 0.677 nan 8.240 nan 0.000 0.435 149 G N -0.187 108.584 108.800 -0.047 0.000 2.801 149 G HA2 0.367 4.327 3.960 0.000 0.000 0.648 149 G HA3 0.367 4.327 3.960 0.000 0.000 0.648 149 G C -1.290 173.449 174.900 -0.269 0.000 1.415 149 G CA -1.058 44.047 45.100 0.010 0.000 0.887 149 G HN 0.602 nan 8.290 nan 0.000 0.627 150 F N -0.152 119.876 119.950 0.130 0.000 2.691 150 F HA 0.890 5.417 4.527 0.000 0.000 0.334 150 F C 0.595 176.494 175.800 0.164 0.000 1.107 150 F CA -1.027 57.030 58.000 0.096 0.000 0.991 150 F CB 2.001 41.073 39.000 0.120 0.000 1.400 150 F HN 0.442 nan 8.300 nan 0.000 0.503 151 T N 1.675 116.236 114.554 0.011 0.000 2.848 151 T HA 0.714 5.064 4.350 0.000 0.000 0.285 151 T C -1.702 172.830 174.700 -0.281 0.000 0.995 151 T CA -0.397 61.727 62.100 0.039 0.000 0.970 151 T CB 0.613 69.484 68.868 0.004 0.000 0.976 151 T HN 0.247 nan 8.240 nan 0.000 0.441 152 F N 1.737 121.762 119.950 0.126 0.000 2.574 152 F HA 0.374 4.901 4.527 0.000 0.000 0.313 152 F C -0.170 175.704 175.800 0.124 0.000 1.130 152 F CA -1.298 56.768 58.000 0.109 0.000 0.936 152 F CB 1.159 40.200 39.000 0.069 0.000 1.219 152 F HN 0.565 nan 8.300 nan 0.000 0.445 153 H N 3.541 122.720 119.070 0.182 0.000 2.594 153 H HA 0.416 4.972 4.556 0.000 0.000 0.304 153 H C -0.169 175.227 175.328 0.114 0.000 1.068 153 H CA -0.860 55.259 56.048 0.118 0.000 1.308 153 H CB 0.763 30.565 29.762 0.067 0.000 1.409 153 H HN 0.618 nan 8.280 nan 0.000 0.460 154 K N 4.174 124.455 120.400 -0.199 0.000 3.619 154 K HA -0.116 4.204 4.320 0.000 0.000 0.275 154 K C -2.510 174.038 176.600 -0.087 0.000 0.993 154 K CA 0.477 56.637 56.287 -0.212 0.000 0.787 154 K CB -0.845 31.395 32.500 -0.433 0.000 1.431 154 K HN 0.638 nan 8.250 nan 0.000 0.451 155 P HA -0.088 nan 4.420 nan 0.000 0.271 155 P C -0.503 176.742 177.300 -0.092 0.000 1.238 155 P CA 0.055 63.125 63.100 -0.049 0.000 0.794 155 P CB 0.528 32.140 31.700 -0.148 0.000 0.959 156 N N 1.083 119.725 118.700 -0.097 0.000 2.976 156 N HA 0.140 4.880 4.740 0.000 0.000 0.255 156 N C 0.297 175.907 175.510 0.166 0.000 1.312 156 N CA -0.321 52.732 53.050 0.005 0.000 0.897 156 N CB -0.547 37.842 38.487 -0.164 0.000 1.184 156 N HN 0.212 nan 8.380 nan 0.000 0.497 157 I N 1.038 121.538 120.570 -0.117 0.000 3.265 157 I HA 0.340 4.510 4.170 0.000 0.000 0.282 157 I C -0.328 175.693 176.117 -0.160 0.000 1.207 157 I CA 0.445 61.614 61.300 -0.218 0.000 1.449 157 I CB 0.137 37.851 38.000 -0.477 0.000 1.121 157 I HN 0.131 nan 8.210 nan 0.000 0.442 158 F N 4.203 124.255 119.950 0.171 0.000 2.391 158 F HA 0.410 4.937 4.527 0.000 0.000 0.359 158 F C -1.897 173.995 175.800 0.154 0.000 1.122 158 F CA -2.560 55.525 58.000 0.142 0.000 1.120 158 F CB 0.238 39.328 39.000 0.149 0.000 1.142 158 F HN -0.057 nan 8.300 nan 0.000 0.483 159 P HA -0.102 nan 4.420 nan 0.000 0.271 159 P C -0.729 176.736 177.300 0.275 0.000 1.218 159 P CA -0.107 63.109 63.100 0.193 0.000 0.780 159 P CB 0.534 32.285 31.700 0.085 0.000 0.901 160 Y N 2.026 122.433 120.300 0.179 0.000 2.717 160 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 160 Y C 0.357 176.367 175.900 0.184 0.000 1.217 160 Y CA 1.203 59.415 58.100 0.187 0.000 1.506 160 Y CB 0.291 38.842 38.460 0.151 0.000 1.268 160 Y HN 0.340 nan 8.280 nan 0.000 0.561 161 S N 5.104 120.572 115.700 -0.387 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.586 172.836 174.600 -0.297 0.000 1.176 161 S CA -0.178 57.931 58.200 -0.152 0.000 1.014 161 S CB 0.264 63.574 63.200 0.184 0.000 1.071 161 S HN 1.105 nan 8.310 nan 0.000 0.478 162 A N 3.352 125.956 122.820 -0.360 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.117 177.234 177.584 -0.389 0.000 1.200 162 A CA -0.433 51.396 52.037 -0.347 0.000 0.751 162 A CB 1.340 20.220 19.000 -0.201 0.000 1.161 162 A HN 0.961 nan 8.150 nan 0.000 0.459 163 S N 1.059 116.197 115.700 -0.937 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.540 172.262 174.600 -1.330 0.000 1.209 163 S CA -0.261 57.393 58.200 -0.910 0.000 0.884 163 S CB 0.926 63.756 63.200 -0.616 0.000 1.244 163 S HN 1.645 nan 8.310 nan 0.000 0.540 164 F N -0.622 118.786 119.950 -0.903 0.000 2.685 164 F HA 0.848 5.375 4.527 0.000 0.000 0.315 164 F C -0.995 174.776 175.800 -0.048 0.000 1.126 164 F CA -0.638 57.057 58.000 -0.509 0.000 0.950 164 F CB 1.589 40.521 39.000 -0.112 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.859 117.649 114.554 0.394 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.018 173.828 174.700 0.244 0.000 0.985 165 T CA -0.461 61.802 62.100 0.271 0.000 1.008 165 T CB 1.191 70.229 68.868 0.283 0.000 1.005 165 T HN 0.644 nan 8.240 nan 0.000 0.444 166 L N 4.055 125.401 121.223 0.207 0.000 2.268 166 L HA 0.376 4.716 4.340 0.000 0.000 0.289 166 L C 1.187 178.038 176.870 -0.032 0.000 1.064 166 L CA -0.656 54.213 54.840 0.048 0.000 0.824 166 L CB 0.502 42.553 42.059 -0.014 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.605 121.258 118.700 -0.078 0.000 2.416 167 N HA -0.013 4.727 4.740 0.000 0.000 0.177 167 N C 0.515 175.966 175.510 -0.099 0.000 1.036 167 N CA 0.660 53.660 53.050 -0.083 0.000 0.901 167 N CB 0.484 38.914 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.040 121.465 120.500 -0.124 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.396 174.792 176.300 -0.187 0.000 1.046 168 R CA -0.177 55.845 56.100 -0.130 0.000 0.914 168 R CB 1.268 31.503 30.300 -0.109 0.000 1.191 168 R HN 0.073 nan 8.270 nan 0.000 0.435 169 S N 3.085 118.663 115.700 -0.204 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.538 172.887 174.600 -0.292 0.000 1.161 169 S CA -0.888 57.120 58.200 -0.320 0.000 0.820 169 S CB 2.405 65.378 63.200 -0.379 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.957 118.600 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.727 176.000 -0.389 0.000 1.007 170 Q CA -1.749 53.884 55.803 -0.283 0.000 0.801 170 Q CB 0.210 28.852 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.130 178.474 177.300 0.075 0.000 1.158 171 P CA 3.341 66.407 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 -1.772 121.071 122.820 0.039 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.347 178.069 177.584 0.229 0.000 1.154 172 A CA 0.964 53.079 52.037 0.130 0.000 0.679 172 A CB -1.498 17.549 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.531 118.534 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.171 175.526 175.328 0.046 0.000 1.176 173 H CA 0.943 56.948 56.048 -0.071 0.000 1.142 173 H CB -1.187 28.558 29.762 -0.029 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.176 119.302 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.331 176.826 176.300 0.326 0.000 1.114 174 D CA 0.065 54.222 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.198 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.509 119.259 118.700 0.084 0.000 2.732 175 N HA 0.194 4.934 4.740 0.000 0.000 0.235 175 N C -1.481 173.905 175.510 -0.207 0.000 1.466 175 N CA -0.299 52.840 53.050 0.149 0.000 0.751 175 N CB 0.176 38.841 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.428 121.187 121.223 -0.773 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.129 176.838 176.870 -0.267 0.000 1.059 176 L CA -0.670 53.789 54.840 -0.635 0.000 0.801 176 L CB 1.415 42.927 42.059 -0.912 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.038 120.548 119.600 -0.151 0.000 2.322 177 M HA 0.637 5.117 4.480 0.000 0.000 0.285 177 M C -0.893 175.209 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.770 34.326 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.261 110.602 108.800 -0.765 0.000 2.360 178 G HA2 0.482 4.442 3.960 0.000 0.000 0.276 178 G HA3 0.482 4.442 3.960 0.000 0.000 0.276 178 G C -1.446 172.854 174.900 -0.999 0.000 1.256 178 G CA 0.125 44.835 45.100 -0.650 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -1.998 112.318 114.554 -0.396 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.242 174.583 174.700 0.208 0.000 1.108 179 T CA -0.368 61.652 62.100 -0.132 0.000 1.004 179 T CB 1.859 70.785 68.868 0.097 0.000 1.159 179 T HN 1.525 nan 8.240 nan 0.000 0.499 180 M N 0.615 120.246 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.952 174.014 176.300 -0.557 0.000 1.192 180 M CA -0.860 54.228 55.300 -0.353 0.000 0.886 180 M CB 2.245 34.483 32.600 -0.603 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.945 122.937 121.300 -0.514 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.825 173.769 176.519 0.125 0.000 1.233 181 W CA -1.139 56.059 57.345 -0.246 0.000 1.176 181 W CB 1.001 30.240 29.460 -0.368 0.000 1.477 181 W HN 0.846 nan 8.180 nan 0.000 0.582 182 L N 3.375 124.881 121.223 0.472 0.000 2.491 182 L HA 0.552 4.892 4.340 0.000 0.000 0.267 182 L C -1.889 175.127 176.870 0.243 0.000 0.971 182 L CA -0.642 54.359 54.840 0.268 0.000 0.857 182 L CB 1.312 43.494 42.059 0.205 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.875 123.697 118.700 0.204 0.000 2.424 183 N HA 0.864 5.604 4.740 0.000 0.000 0.271 183 N C -1.025 174.587 175.510 0.169 0.000 0.985 183 N CA -0.260 52.853 53.050 0.105 0.000 0.921 183 N CB 2.107 40.595 38.487 0.002 0.000 1.149 183 N HN 0.769 nan 8.380 nan 0.000 0.492 184 A N 0.609 123.613 122.820 0.307 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.686 178.508 177.584 0.397 0.000 1.054 184 A CA -0.028 52.230 52.037 0.369 0.000 0.756 184 A CB 0.618 19.832 19.000 0.356 0.000 1.293 184 A HN 0.827 nan 8.150 nan 0.000 0.395 185 G N 1.879 110.900 108.800 0.368 0.000 2.601 185 G HA2 -0.183 3.777 3.960 0.000 0.000 0.306 185 G HA3 -0.183 3.777 3.960 0.000 0.000 0.306 185 G C 1.268 176.258 174.900 0.150 0.000 1.172 185 G CA 1.319 46.559 45.100 0.233 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.358 116.150 115.700 0.153 0.000 2.578 186 S HA 0.536 5.006 4.470 0.000 0.000 0.231 186 S C 0.300 175.120 174.600 0.367 0.000 0.994 186 S CA 1.030 59.299 58.200 0.114 0.000 0.956 186 S CB 0.880 64.107 63.200 0.044 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.653 121.122 120.200 0.449 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.534 175.241 176.600 0.290 0.000 0.892 187 E CA -0.927 55.685 56.400 0.354 0.000 0.775 187 E CB 1.503 31.332 29.700 0.215 0.000 1.207 187 E HN 0.364 nan 8.360 nan 0.000 0.420 188 I N 2.753 123.425 120.570 0.171 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.744 175.431 176.117 0.096 0.000 1.056 188 I CA -0.594 60.747 61.300 0.068 0.000 1.057 188 I CB 2.104 40.089 38.000 -0.026 0.000 1.240 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 Q N 4.703 124.581 119.800 0.129 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.593 174.542 176.000 0.226 0.000 1.048 189 Q CA -0.643 55.244 55.803 0.139 0.000 0.792 189 Q CB 3.714 32.512 28.738 0.100 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.113 121.080 119.914 0.088 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.790 174.291 176.094 -0.022 0.000 1.099 190 V CA -0.343 61.946 62.300 -0.018 0.000 0.920 190 V CB 1.913 33.551 31.823 -0.309 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.135 126.964 122.820 0.014 0.000 2.386 191 A HA 0.962 5.282 4.320 0.000 0.000 0.311 191 A C -0.074 177.501 177.584 -0.015 0.000 1.068 191 A CA -0.144 51.924 52.037 0.052 0.000 0.743 191 A CB 1.876 20.991 19.000 0.191 0.000 1.258 191 A HN 1.657 nan 8.150 nan 0.000 0.429 192 G N 0.719 109.411 108.800 -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 -0.728 173.708 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.837 45.100 -1.304 0.000 0.922 192 G HN 1.002 nan 8.290 nan 0.000 0.467 193 F N 0.541 120.270 119.950 -0.367 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.040 174.968 175.800 0.346 0.000 1.076 193 F CA -1.816 56.270 58.000 0.143 0.000 0.921 193 F CB 2.779 41.964 39.000 0.309 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.945 122.676 120.400 0.552 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.132 176.414 176.300 0.411 0.000 1.336 194 D CA -0.507 53.724 54.000 0.384 0.000 0.976 194 D CB 0.443 41.381 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.508 121.907 120.300 0.165 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.454 178.218 175.900 -0.227 0.000 1.155 195 Y CA 1.076 59.252 58.100 0.127 0.000 1.203 195 Y CB 0.255 38.791 38.460 0.126 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.156 114.390 115.700 -0.256 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.094 175.424 174.600 -0.450 0.000 0.967 196 S CA 0.190 57.895 58.200 -0.824 0.000 0.920 196 S CB -0.617 62.374 63.200 -0.349 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 0.998 120.157 119.300 -0.235 0.000 4.235 197 C HA -0.134 4.326 4.460 0.000 0.000 0.301 197 C C 1.398 176.261 174.990 -0.213 0.000 1.409 197 C CA 0.158 59.009 59.018 -0.279 0.000 2.024 197 C CB -3.002 24.381 27.740 -0.595 0.000 1.286 197 C HN 2.154 nan 8.230 nan 0.000 0.746 198 A N -0.851 121.886 122.820 -0.137 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.205 178.738 177.584 -0.086 0.000 1.484 198 A CA 1.436 53.409 52.037 -0.106 0.000 0.813 198 A CB -1.796 17.143 19.000 -0.103 0.000 1.009 198 A HN 1.997 nan 8.150 nan 0.000 0.545 199 I N 0.141 120.662 120.570 -0.082 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.392 177.512 176.117 0.004 0.000 1.111 199 I CA 2.506 63.792 61.300 -0.023 0.000 1.382 199 I CB -0.220 37.794 38.000 0.024 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.528 119.229 118.700 0.002 0.000 2.204 200 N HA 0.319 5.059 4.740 0.000 0.000 0.219 200 N C 0.035 175.533 175.510 -0.021 0.000 1.151 200 N CA 0.397 53.450 53.050 0.006 0.000 0.867 200 N CB 0.354 38.857 38.487 0.026 0.000 1.043 200 N HN 0.300 nan 8.380 nan 0.000 0.516 201 A N 2.085 124.880 122.820 -0.042 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.164 175.386 177.584 -0.057 0.000 1.115 201 A CA -1.261 50.738 52.037 -0.063 0.000 0.812 201 A CB 0.175 19.118 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.182 nan 4.420 nan 0.000 0.263 202 P C 0.452 177.720 177.300 -0.053 0.000 1.195 202 P CA 1.454 64.523 63.100 -0.052 0.000 0.762 202 P CB 0.923 32.589 31.700 -0.058 0.000 0.799 203 A N 3.925 126.721 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.816 178.376 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.228 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.009 19.000 -0.037 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -1.798 116.875 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.159 175.311 175.510 -0.066 0.000 1.072 204 N CA 1.347 54.365 53.050 -0.054 0.000 0.710 204 N CB -1.106 37.355 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.071 114.578 114.554 -0.079 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.572 174.035 174.700 -0.155 0.000 1.000 205 T CA -0.555 61.489 62.100 -0.092 0.000 0.978 205 T CB 2.101 70.925 68.868 -0.073 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.592 122.265 119.800 -0.212 0.000 2.322 206 Q HA 0.513 4.853 4.340 0.000 0.000 0.265 206 Q C -0.677 174.950 176.000 -0.621 0.000 0.985 206 Q CA -0.676 54.881 55.803 -0.410 0.000 0.849 206 Q CB 1.489 29.960 28.738 -0.444 0.000 1.274 206 Q HN 0.556 nan 8.270 nan 0.000 0.449 207 Q N 3.080 122.511 119.800 -0.616 0.000 2.259 207 Q HA 0.566 4.906 4.340 0.000 0.000 0.249 207 Q C -1.577 173.877 176.000 -0.910 0.000 0.914 207 Q CA 0.153 55.612 55.803 -0.574 0.000 0.904 207 Q CB 0.605 29.141 28.738 -0.337 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.867 120.522 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.226 175.179 175.800 -0.659 0.000 1.069 208 F CA -0.864 56.719 58.000 -0.695 0.000 0.953 208 F CB 2.309 40.578 39.000 -1.218 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.515 120.593 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.433 176.600 0.092 0.000 0.953 209 E CA -0.754 55.608 56.400 -0.064 0.000 0.778 209 E CB 1.970 31.621 29.700 -0.082 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.594 122.679 119.070 0.025 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.531 173.723 175.328 -0.124 0.000 1.004 210 H CA -0.324 55.683 56.048 -0.067 0.000 1.288 210 H CB 0.826 30.601 29.762 0.022 0.000 1.607 210 H HN 0.428 nan 8.280 nan 0.000 0.522 211 I N 5.492 125.731 120.570 -0.550 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.736 175.036 176.117 -0.576 0.000 1.001 211 I CA -0.985 60.056 61.300 -0.431 0.000 1.119 211 I CB 1.962 39.806 38.000 -0.260 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.770 125.453 119.914 -0.386 0.000 2.483 212 V HA 0.339 4.459 4.120 0.000 0.000 0.297 212 V C -0.498 175.556 176.094 -0.068 0.000 1.027 212 V CA -0.698 61.418 62.300 -0.306 0.000 0.855 212 V CB 1.637 33.225 31.823 -0.391 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.744 124.526 119.800 -0.031 0.000 2.340 213 Q HA 0.564 4.904 4.340 0.000 0.000 0.259 213 Q C -0.812 175.262 176.000 0.123 0.000 0.964 213 Q CA -0.449 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.917 30.655 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.293 123.618 121.223 0.171 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.378 178.291 176.870 0.072 0.000 1.158 214 L CA -0.446 54.487 54.840 0.155 0.000 0.819 214 L CB 0.371 42.486 42.059 0.094 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.135 121.673 120.500 0.063 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.159 176.483 176.300 0.040 0.000 1.011 215 R CA 0.386 56.520 56.100 0.057 0.000 1.007 215 R CB -0.105 30.247 30.300 0.088 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.165 120.341 120.500 0.009 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.839 175.396 176.300 -0.107 0.000 0.998 216 R CA -1.014 55.065 56.100 -0.034 0.000 0.900 216 R CB 1.940 32.238 30.300 -0.003 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.449 123.288 119.914 -0.126 0.000 2.715 217 V HA 0.244 4.364 4.120 0.000 0.000 0.299 217 V C 0.498 176.424 176.094 -0.279 0.000 1.054 217 V CA -0.047 62.129 62.300 -0.207 0.000 1.077 217 V CB 0.808 32.553 31.823 -0.129 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.862 125.773 121.223 -0.520 0.000 2.329 218 L HA 0.653 4.993 4.340 0.000 0.000 0.279 218 L C 0.223 176.892 176.870 -0.335 0.000 1.014 218 L CA -0.351 54.223 54.840 -0.443 0.000 0.814 218 L CB 2.243 43.977 42.059 -0.543 0.000 1.257 218 L HN 0.820 nan 8.230 nan 0.000 0.424 219 T N -3.027 111.467 114.554 -0.102 0.000 2.930 219 T HA 0.408 4.758 4.350 0.000 0.000 0.290 219 T C 0.366 175.106 174.700 0.066 0.000 1.052 219 T CA 0.024 62.129 62.100 0.008 0.000 1.017 219 T CB 1.657 70.535 68.868 0.017 0.000 1.137 219 T HN 0.775 nan 8.240 nan 0.000 0.511 220 T N -1.728 112.877 114.554 0.084 0.000 3.852 220 T HA -0.159 4.191 4.350 0.000 0.000 0.361 220 T C 0.346 175.101 174.700 0.092 0.000 0.759 220 T CA 0.314 62.461 62.100 0.078 0.000 1.899 220 T CB -2.737 66.169 68.868 0.064 0.000 1.822 220 T HN 1.775 nan 8.240 nan 0.000 0.778 221 A N 0.824 123.717 122.820 0.123 0.000 2.362 221 A HA 0.588 4.908 4.320 0.000 0.000 0.276 221 A C 0.684 178.294 177.584 0.043 0.000 1.153 221 A CA -0.260 51.854 52.037 0.128 0.000 0.813 221 A CB 0.584 19.748 19.000 0.273 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.693 118.280 114.554 0.056 0.000 2.744 222 T HA 0.545 4.895 4.350 0.000 0.000 0.291 222 T C -0.212 174.510 174.700 0.036 0.000 0.957 222 T CA 0.283 62.398 62.100 0.026 0.000 1.002 222 T CB -0.034 68.862 68.868 0.047 0.000 0.919 222 T HN 0.450 nan 8.240 nan 0.000 0.468 223 I N 2.287 122.851 120.570 -0.010 0.000 2.608 223 I HA 0.349 4.519 4.170 0.000 0.000 0.295 223 I C 0.128 176.260 176.117 0.025 0.000 1.049 223 I CA -0.807 60.509 61.300 0.027 0.000 1.063 223 I CB 2.428 40.434 38.000 0.010 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.498 121.093 114.554 0.069 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.635 174.123 174.700 0.096 0.000 0.973 224 T CA -0.358 61.783 62.100 0.068 0.000 0.996 224 T CB 0.950 69.864 68.868 0.075 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.539 126.826 121.223 0.108 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.536 175.478 176.870 0.240 0.000 0.996 225 L CA -0.745 54.196 54.840 0.169 0.000 0.822 225 L CB 1.235 43.392 42.059 0.164 0.000 1.256 225 L HN 0.629 nan 8.230 nan 0.000 0.413 226 L N 6.242 127.559 121.223 0.156 0.000 2.388 226 L HA 0.639 4.979 4.340 0.000 0.000 0.264 226 L C -2.371 174.364 176.870 -0.226 0.000 0.998 226 L CA -1.719 53.117 54.840 -0.007 0.000 0.817 226 L CB 2.847 44.885 42.059 -0.035 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.245 nan 4.420 nan 0.000 0.276 227 P C -1.390 175.726 177.300 -0.308 0.000 1.244 227 P CA 0.022 62.731 63.100 -0.652 0.000 0.801 227 P CB 0.842 31.931 31.700 -1.019 0.000 1.006 228 D N -1.693 118.580 120.400 -0.213 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.852 175.397 176.300 -0.086 0.000 3.140 228 D CA 0.640 54.568 54.000 -0.121 0.000 2.729 228 D CB -1.171 39.570 40.800 -0.098 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.065 124.864 122.820 -0.035 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.139 178.696 177.584 -0.044 0.000 1.321 229 A CA -0.474 51.559 52.037 -0.006 0.000 0.804 229 A CB 0.423 19.507 19.000 0.141 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.099 121.263 120.200 -0.060 0.000 2.118 230 E HA -0.248 4.102 4.350 0.000 0.000 0.195 230 E C 1.908 178.463 176.600 -0.076 0.000 0.992 230 E CA 1.433 57.815 56.400 -0.031 0.000 0.804 230 E CB 0.002 29.702 29.700 0.001 0.000 0.741 230 E HN 0.769 nan 8.360 nan 0.000 0.458 231 R N 0.291 120.633 120.500 -0.263 0.000 2.159 231 R HA -0.118 4.222 4.340 0.000 0.000 0.237 231 R C 0.597 176.290 176.300 -1.012 0.000 1.131 231 R CA 1.093 56.877 56.100 -0.527 0.000 0.982 231 R CB 0.017 29.813 30.300 -0.841 0.000 0.868 231 R HN 0.138 nan 8.270 nan 0.000 0.453 232 F N -0.864 118.930 119.950 -0.259 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.665 176.327 175.800 -0.229 0.000 1.169 232 F CA -0.576 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.375 40.354 39.000 -0.034 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.062 115.605 115.700 -0.261 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.135 174.404 174.600 -0.103 0.000 0.994 233 S CA -0.246 57.886 58.200 -0.114 0.000 0.956 233 S CB -0.142 63.056 63.200 -0.003 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.149 120.057 119.950 -0.071 0.000 2.598 234 F HA 0.791 5.318 4.527 0.000 0.000 0.327 234 F C -3.342 172.368 175.800 -0.150 0.000 1.057 234 F CA -3.688 54.249 58.000 -0.105 0.000 0.957 234 F CB -0.485 38.480 39.000 -0.060 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.277 nan 4.420 nan 0.000 0.264 235 P C -1.078 176.322 177.300 0.167 0.000 1.193 235 P CA 0.008 63.118 63.100 0.017 0.000 0.763 235 P CB 0.510 32.283 31.700 0.121 0.000 0.810 236 R N 1.463 122.018 120.500 0.091 0.000 2.740 236 R HA 0.638 4.978 4.340 0.000 0.000 0.273 236 R C -1.450 174.889 176.300 0.065 0.000 0.998 236 R CA -1.109 55.049 56.100 0.096 0.000 0.900 236 R CB 2.084 32.394 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.074 123.983 119.914 -0.008 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.316 175.611 176.094 -0.279 0.000 1.016 237 V CA -0.449 61.798 62.300 -0.088 0.000 0.840 237 V CB 1.357 33.172 31.823 -0.012 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 2.993 123.192 120.570 -0.617 0.000 2.693 238 I HA 0.455 4.625 4.170 0.000 0.000 0.303 238 I C 0.476 176.280 176.117 -0.521 0.000 1.025 238 I CA -0.517 60.334 61.300 -0.747 0.000 1.086 238 I CB 2.425 39.529 38.000 -1.494 0.000 1.268 238 I HN 0.412 nan 8.210 nan 0.000 0.440 239 T N 2.846 117.311 114.554 -0.148 0.000 2.913 239 T HA 0.187 4.537 4.350 0.000 0.000 0.297 239 T C 0.337 175.244 174.700 0.344 0.000 1.029 239 T CA -0.597 61.546 62.100 0.072 0.000 1.104 239 T CB 0.710 69.646 68.868 0.113 0.000 0.964 239 T HN 0.752 nan 8.240 nan 0.000 0.532 240 S N 1.746 117.650 115.700 0.340 0.000 2.589 240 S HA 0.379 4.849 4.470 0.000 0.000 0.265 240 S C 1.811 176.672 174.600 0.436 0.000 1.342 240 S CA -0.456 57.991 58.200 0.412 0.000 1.005 240 S CB 0.515 63.816 63.200 0.168 0.000 0.909 240 S HN 0.799 nan 8.310 nan 0.000 0.555 241 A N 1.342 124.424 122.820 0.437 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.721 179.371 177.584 0.110 0.000 1.177 241 A CA 1.887 54.041 52.037 0.195 0.000 0.636 241 A CB -1.114 17.953 19.000 0.113 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.252 118.223 120.400 0.125 0.000 2.340 242 D HA 0.252 4.892 4.640 0.000 0.000 0.220 242 D C 1.215 177.565 176.300 0.083 0.000 1.039 242 D CA 0.944 54.994 54.000 0.085 0.000 0.866 242 D CB -0.728 40.119 40.800 0.078 0.000 0.913 242 D HN 0.829 nan 8.370 nan 0.000 0.523 243 G N 0.112 108.977 108.800 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 0.078 0.000 0.975 243 G CA 0.650 45.805 45.100 0.092 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.561 121.309 122.820 0.082 0.000 2.067 244 A HA 0.547 4.867 4.320 0.000 0.000 0.217 244 A C 1.365 178.989 177.584 0.067 0.000 1.156 244 A CA 2.537 54.615 52.037 0.069 0.000 0.683 244 A CB 0.104 19.146 19.000 0.071 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.374 112.223 114.554 0.073 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.267 173.462 174.700 0.048 0.000 1.312 245 T CA 0.274 62.407 62.100 0.056 0.000 1.023 245 T CB 1.215 70.120 68.868 0.062 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.595 115.166 114.554 0.029 0.000 2.893 246 T HA 0.753 5.103 4.350 0.000 0.000 0.293 246 T C -0.884 173.845 174.700 0.048 0.000 1.027 246 T CA -0.897 61.207 62.100 0.006 0.000 0.988 246 T CB 1.197 70.046 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.792 122.989 121.300 -0.173 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.728 174.854 176.519 0.105 0.000 1.100 247 W CA -1.802 55.489 57.345 -0.091 0.000 1.195 247 W CB 0.547 29.864 29.460 -0.238 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.559 123.035 120.300 0.293 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.766 174.389 175.900 0.425 0.000 1.014 248 Y CA -2.668 55.559 58.100 0.212 0.000 1.111 248 Y CB 0.975 39.553 38.460 0.197 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.087 126.831 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.061 174.361 175.800 -0.631 0.000 1.125 249 F CA -1.296 56.511 58.000 -0.322 0.000 0.989 249 F CB 0.934 39.726 39.000 -0.346 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.719 125.941 118.700 -0.796 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.083 171.929 175.510 -0.830 0.000 1.574 250 N CA -2.252 50.233 53.050 -0.942 0.000 0.838 250 N CB 0.940 38.792 38.487 -1.059 0.000 1.177 250 N HN 0.122 nan 8.380 nan 0.000 0.495 251 P HA 0.082 nan 4.420 nan 0.000 0.271 251 P C -0.856 176.286 177.300 -0.264 0.000 1.218 251 P CA -0.289 62.429 63.100 -0.636 0.000 0.780 251 P CB 1.435 32.708 31.700 -0.711 0.000 0.901 252 V N 4.240 124.103 119.914 -0.084 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.935 175.206 176.094 0.078 0.000 1.042 252 V CA -0.950 61.365 62.300 0.024 0.000 0.872 252 V CB 1.337 33.216 31.823 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.264 127.867 120.570 0.055 0.000 2.385 253 I HA 0.504 4.674 4.170 0.000 0.000 0.294 253 I C -0.234 175.926 176.117 0.073 0.000 0.988 253 I CA -0.323 61.015 61.300 0.063 0.000 1.265 253 I CB 1.341 39.359 38.000 0.031 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.455 126.726 121.223 0.079 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.190 177.096 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.070 0.000 0.820 254 L CB 1.290 43.390 42.059 0.069 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.061 121.592 120.500 0.051 0.000 2.491 255 R HA 0.370 4.710 4.340 0.000 0.000 0.283 255 R C -2.442 173.914 176.300 0.094 0.000 1.072 255 R CA -1.260 54.867 56.100 0.044 0.000 1.048 255 R CB -0.477 29.849 30.300 0.044 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.003 nan 4.420 nan 0.000 0.271 256 P C -1.172 176.265 177.300 0.228 0.000 1.220 256 P CA -0.195 63.028 63.100 0.206 0.000 0.768 256 P CB 0.814 32.615 31.700 0.169 0.000 0.848 257 N N 3.389 122.224 118.700 0.226 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.024 175.637 175.510 0.172 0.000 1.083 257 N CA -0.263 52.889 53.050 0.171 0.000 0.951 257 N CB 0.043 38.601 38.487 0.119 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.982 119.760 118.700 0.132 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.134 174.455 175.510 0.132 0.000 1.031 258 N CA 0.410 53.520 53.050 0.101 0.000 0.720 258 N CB -1.254 37.270 38.487 0.063 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.592 120.605 119.914 0.166 0.000 2.585 259 V HA 0.034 4.154 4.120 0.000 0.000 0.296 259 V C 0.855 177.005 176.094 0.092 0.000 1.035 259 V CA 0.550 62.964 62.300 0.189 0.000 1.084 259 V CB 0.915 32.877 31.823 0.232 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 5.032 125.296 120.200 0.106 0.000 2.274 260 E HA 0.446 4.796 4.350 0.000 0.000 0.269 260 E C -1.417 175.207 176.600 0.041 0.000 0.891 260 E CA -0.701 55.731 56.400 0.054 0.000 0.784 260 E CB 2.117 31.835 29.700 0.030 0.000 1.225 260 E HN 0.397 nan 8.360 nan 0.000 0.412 261 I N 2.328 122.914 120.570 0.027 0.000 2.354 261 I HA 0.334 4.504 4.170 0.000 0.000 0.292 261 I C 0.022 176.052 176.117 -0.145 0.000 0.989 261 I CA -0.539 60.716 61.300 -0.075 0.000 1.188 261 I CB 1.234 39.211 38.000 -0.038 0.000 1.342 261 I HN 0.506 nan 8.210 nan 0.000 0.457 262 E N 5.456 125.481 120.200 -0.291 0.000 2.210 262 E HA 0.504 4.854 4.350 0.000 0.000 0.266 262 E C -1.529 174.803 176.600 -0.447 0.000 0.883 262 E CA -0.499 55.761 56.400 -0.234 0.000 0.761 262 E CB 2.246 31.876 29.700 -0.116 0.000 1.156 262 E HN 0.274 nan 8.360 nan 0.000 0.412 263 F N 3.028 122.947 119.950 -0.052 0.000 2.361 263 F HA 0.330 4.857 4.527 0.000 0.000 0.364 263 F C -0.467 175.366 175.800 0.055 0.000 1.117 263 F CA -0.730 57.219 58.000 -0.084 0.000 1.071 263 F CB 0.534 39.370 39.000 -0.275 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.099 125.452 121.223 0.217 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.270 264 L C -0.970 176.029 176.870 0.215 0.000 1.018 264 L CA -0.889 54.053 54.840 0.169 0.000 0.811 264 L CB 1.642 43.749 42.059 0.080 0.000 1.271 264 L HN 0.429 nan 8.230 nan 0.000 0.443 265 L N 2.797 124.107 121.223 0.144 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.438 176.470 176.870 0.064 0.000 0.980 265 L CA -0.033 54.876 54.840 0.113 0.000 0.836 265 L CB 0.977 43.101 42.059 0.108 0.000 1.238 265 L HN 0.603 nan 8.230 nan 0.000 0.408 266 N N 4.250 122.978 118.700 0.047 0.000 2.727 266 N HA -0.222 4.518 4.740 0.000 0.000 0.249 266 N C 0.990 176.512 175.510 0.021 0.000 1.048 266 N CA 1.340 54.405 53.050 0.025 0.000 0.714 266 N CB -1.246 37.251 38.487 0.017 0.000 0.959 266 N HN 1.297 nan 8.380 nan 0.000 0.544 267 G N -1.701 107.114 108.800 0.025 0.000 2.225 267 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 267 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 267 G C -0.142 174.767 174.900 0.016 0.000 0.988 267 G CA 0.494 45.602 45.100 0.013 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.184 120.000 119.800 0.027 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.630 176.655 176.000 0.041 0.000 0.917 268 Q CA -0.622 55.196 55.803 0.026 0.000 0.919 268 Q CB 1.554 30.308 28.738 0.027 0.000 1.237 268 Q HN 0.495 nan 8.270 nan 0.000 0.434 269 I N 3.531 124.117 120.570 0.026 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.045 177.188 176.117 0.043 0.000 1.106 269 I CA -0.026 61.292 61.300 0.030 0.000 1.402 269 I CB 0.446 38.446 38.000 -0.001 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.953 125.574 120.570 0.085 0.000 2.810 270 I HA 0.110 4.280 4.170 0.000 0.000 0.262 270 I C 0.432 176.581 176.117 0.054 0.000 1.131 270 I CA 0.669 62.020 61.300 0.084 0.000 1.453 270 I CB -0.613 37.472 38.000 0.141 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.439 118.314 118.700 0.090 0.000 2.235 271 N HA 0.435 5.175 4.740 0.000 0.000 0.293 271 N C -0.717 174.772 175.510 -0.035 0.000 1.083 271 N CA -0.200 52.845 53.050 -0.009 0.000 0.801 271 N CB 2.650 41.184 38.487 0.078 0.000 1.559 271 N HN -0.123 nan 8.380 nan 0.000 0.472 272 T N 1.008 115.366 114.554 -0.326 0.000 2.952 272 T HA 0.553 4.903 4.350 0.000 0.000 0.305 272 T C -1.998 172.378 174.700 -0.539 0.000 1.064 272 T CA -0.374 61.571 62.100 -0.258 0.000 1.008 272 T CB 0.371 69.158 68.868 -0.135 0.000 1.078 272 T HN 0.364 nan 8.240 nan 0.000 0.459 273 Y N 2.471 122.794 120.300 0.038 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.057 175.815 175.900 -0.046 0.000 0.979 273 Y CA -1.020 57.081 58.100 0.001 0.000 1.080 273 Y CB 2.289 40.764 38.460 0.026 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.306 122.145 119.800 0.065 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.123 176.078 176.000 -0.074 0.000 0.993 274 Q CA 0.108 55.910 55.803 -0.002 0.000 0.854 274 Q CB 1.533 30.267 28.738 -0.006 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.152 125.872 122.820 -0.167 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.114 177.298 177.584 -0.666 0.000 1.495 275 A CA 1.324 53.115 52.037 -0.410 0.000 0.787 275 A CB -1.363 17.550 19.000 -0.144 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.342 119.822 120.500 -0.559 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.679 175.316 176.300 -0.508 0.000 1.010 276 R CA -0.448 55.406 56.100 -0.410 0.000 0.871 276 R CB 0.186 30.412 30.300 -0.124 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.107 123.063 119.950 0.010 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.420 177.210 175.800 -0.016 0.000 1.090 277 F CA 0.503 58.501 58.000 -0.003 0.000 1.065 277 F CB 2.041 41.045 39.000 0.007 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.931 109.831 108.800 0.167 0.000 2.358 278 G HA2 -0.078 3.882 3.960 0.000 0.000 0.198 278 G HA3 -0.078 3.882 3.960 0.000 0.000 0.198 278 G C -1.053 173.860 174.900 0.021 0.000 1.220 278 G CA -0.918 44.228 45.100 0.077 0.000 1.187 278 G HN 0.615 nan 8.290 nan 0.000 0.544 279 T N 1.875 116.421 114.554 -0.013 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.419 175.044 174.700 -0.125 0.000 0.957 279 T CA 0.483 62.556 62.100 -0.044 0.000 1.002 279 T CB 0.462 69.320 68.868 -0.016 0.000 0.919 279 T HN 1.078 nan 8.240 nan 0.000 0.468 280 I N 0.328 120.776 120.570 -0.204 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.242 174.705 176.117 -0.284 0.000 1.101 280 I CA -1.489 59.567 61.300 -0.406 0.000 1.031 280 I CB 1.883 39.334 38.000 -0.915 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.608 124.057 120.570 -0.201 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.265 176.297 176.117 -0.143 0.000 0.987 281 I CA -0.619 60.617 61.300 -0.107 0.000 1.185 281 I CB 1.465 39.462 38.000 -0.005 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.965 129.598 122.820 -0.312 0.000 2.293 282 A HA 0.489 4.809 4.320 0.000 0.000 0.312 282 A C 1.003 178.572 177.584 -0.026 0.000 1.309 282 A CA -0.731 51.007 52.037 -0.499 0.000 0.839 282 A CB 0.471 18.575 19.000 -1.493 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.816 122.350 120.500 0.057 0.000 2.240 283 R HA 0.127 4.467 4.340 0.000 0.000 0.203 283 R C 0.138 176.530 176.300 0.153 0.000 1.011 283 R CA 1.181 57.343 56.100 0.103 0.000 1.007 283 R CB 0.142 30.483 30.300 0.069 0.000 0.911 283 R HN 0.635 nan 8.270 nan 0.000 0.468 284 N N -0.071 118.782 118.700 0.254 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.832 173.865 175.510 0.313 0.000 1.146 284 N CA -0.761 52.399 53.050 0.183 0.000 0.974 284 N CB 0.954 39.503 38.487 0.103 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.473 121.476 119.950 0.088 0.000 2.678 285 F HA 0.503 5.030 4.527 0.000 0.000 0.308 285 F C -0.879 174.992 175.800 0.117 0.000 1.118 285 F CA -0.826 57.254 58.000 0.135 0.000 0.959 285 F CB 1.050 40.207 39.000 0.261 0.000 1.305 285 F HN 0.144 nan 8.300 nan 0.000 0.443 286 D N -1.104 119.383 120.400 0.145 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.307 176.107 176.300 0.189 0.000 1.159 286 D CA -0.040 53.992 54.000 0.053 0.000 0.828 286 D CB 0.904 41.718 40.800 0.024 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.321 115.085 114.554 0.349 0.000 2.982 287 T HA 0.526 4.876 4.350 0.000 0.000 0.321 287 T C -0.836 174.020 174.700 0.260 0.000 1.229 287 T CA -0.574 61.677 62.100 0.252 0.000 1.044 287 T CB 1.946 70.879 68.868 0.107 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.180 122.812 120.570 0.104 0.000 2.465 288 I HA 0.580 4.750 4.170 0.000 0.000 0.291 288 I C -0.069 175.937 176.117 -0.185 0.000 1.014 288 I CA -0.882 60.334 61.300 -0.141 0.000 1.093 288 I CB 2.025 39.965 38.000 -0.100 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.557 126.911 120.500 -0.243 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.070 174.158 176.300 -0.120 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.157 0.000 0.867 289 R CB 1.349 31.577 30.300 -0.120 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.898 124.118 121.223 -0.005 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.398 176.633 176.870 0.269 0.000 1.022 290 L CA -0.195 54.721 54.840 0.127 0.000 0.814 290 L CB 1.985 44.156 42.059 0.186 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.640 119.485 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.764 174.040 174.600 0.340 0.000 1.091 291 S CA -0.555 57.751 58.200 0.176 0.000 1.057 291 S CB 1.147 64.373 63.200 0.043 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.120 119.903 119.950 0.122 0.000 2.693 292 F HA 0.724 5.251 4.527 0.000 0.000 0.309 292 F C -1.054 174.871 175.800 0.208 0.000 1.129 292 F CA -1.207 56.885 58.000 0.154 0.000 0.948 292 F CB 1.158 40.259 39.000 0.168 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.464 121.427 119.800 0.271 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.938 174.226 176.000 0.273 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.153 0.000 0.806 293 Q CB 3.353 32.111 28.738 0.032 0.000 1.419 293 Q HN 0.759 nan 8.270 nan 0.000 0.427 294 L N 1.519 122.872 121.223 0.218 0.000 2.305 294 L HA 0.596 4.936 4.340 0.000 0.000 0.284 294 L C -1.348 175.556 176.870 0.056 0.000 1.013 294 L CA -0.147 54.817 54.840 0.207 0.000 0.819 294 L CB 1.350 43.595 42.059 0.310 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.366 124.988 119.600 0.036 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.408 175.865 176.300 -0.046 0.000 1.004 295 M CA -0.715 54.579 55.300 -0.010 0.000 0.941 295 M CB 1.147 33.751 32.600 0.008 0.000 1.579 295 M HN 0.801 nan 8.290 nan 0.000 0.427 296 R N 5.848 126.298 120.500 -0.083 0.000 2.502 296 R HA 0.201 4.541 4.340 0.000 0.000 0.292 296 R C -2.392 173.863 176.300 -0.076 0.000 0.998 296 R CA -0.903 55.117 56.100 -0.134 0.000 1.056 296 R CB 0.145 30.369 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 -2.035 175.270 177.300 0.008 0.000 1.199 297 P CA -0.896 62.200 63.100 -0.007 0.000 0.763 297 P CB 0.641 32.359 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.145 177.300 0.026 0.000 1.150 298 P CA 1.378 64.487 63.100 0.015 0.000 0.800 298 P CB 0.508 32.216 31.700 0.012 0.000 0.787 299 N N 0.300 119.019 118.700 0.032 0.000 2.346 299 N HA 0.398 5.138 4.740 0.000 0.000 0.289 299 N C -0.526 175.012 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.036 0.000 0.864 299 N CB 1.896 40.400 38.487 0.029 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.958 120.590 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.363 176.689 176.300 0.043 0.000 1.065 300 M CA -0.823 54.515 55.300 0.064 0.000 0.916 300 M CB 2.225 34.886 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.721 113.851 114.554 0.032 0.000 2.813 301 T HA 0.242 4.592 4.350 0.000 0.000 0.297 301 T C -2.110 172.593 174.700 0.006 0.000 1.036 301 T CA -1.196 60.913 62.100 0.015 0.000 1.044 301 T CB 0.288 69.159 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.139 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 1.820 64.913 63.100 -0.011 0.000 0.880 302 P CB -0.380 31.314 31.700 -0.011 0.000 0.791 303 A N -0.939 121.853 122.820 -0.047 0.000 1.940 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.319 179.824 177.584 -0.132 0.000 1.176 303 A CA 1.994 53.980 52.037 -0.085 0.000 0.631 303 A CB -1.656 17.300 19.000 -0.073 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.466 119.398 119.914 -0.084 0.000 2.346 304 V HA -0.142 3.978 4.120 0.000 0.000 0.244 304 V C 3.040 179.074 176.094 -0.100 0.000 1.037 304 V CA 1.621 63.869 62.300 -0.087 0.000 1.029 304 V CB -1.248 30.603 31.823 0.047 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.380 123.196 122.820 -0.008 0.000 1.948 305 A HA -0.216 4.104 4.320 0.000 0.000 0.220 305 A C 2.369 179.935 177.584 -0.031 0.000 1.177 305 A CA 2.262 54.321 52.037 0.036 0.000 0.636 305 A CB -0.803 18.220 19.000 0.040 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 -0.099 0.000 2.070 306 A HA 0.051 4.371 4.320 0.000 0.000 0.220 306 A C 2.026 179.487 177.584 -0.206 0.000 1.159 306 A CA 1.385 53.355 52.037 -0.113 0.000 0.656 306 A CB -0.496 18.436 19.000 -0.113 0.000 0.800 306 A HN 0.512 nan 8.150 nan 0.000 0.453 307 L N -2.404 118.537 121.223 -0.470 0.000 2.270 307 L HA 0.107 4.447 4.340 0.000 0.000 0.210 307 L C 0.061 176.557 176.870 -0.624 0.000 1.104 307 L CA 0.360 54.739 54.840 -0.769 0.000 0.804 307 L CB -0.107 41.097 42.059 -1.425 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.486 121.474 119.950 0.063 0.000 2.371 308 F HA 0.359 4.886 4.527 0.000 0.000 0.343 308 F C -1.947 173.925 175.800 0.120 0.000 1.150 308 F CA -2.260 55.791 58.000 0.085 0.000 1.220 308 F CB 0.201 39.219 39.000 0.031 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.165 nan 4.420 nan 0.000 0.274 309 P C -0.302 177.195 177.300 0.328 0.000 1.256 309 P CA -0.194 63.069 63.100 0.272 0.000 0.795 309 P CB 1.312 33.163 31.700 0.252 0.000 1.038 310 N N -0.802 118.038 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.477 176.141 175.510 0.257 0.000 1.050 310 N CA 0.366 53.548 53.050 0.220 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 0.019 122.966 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.703 176.778 177.584 -0.171 0.000 1.098 311 A CA -0.754 51.316 52.037 0.056 0.000 0.737 311 A CB 1.196 20.205 19.000 0.015 0.000 1.312 311 A HN 0.035 nan 8.150 nan 0.000 0.414 312 Q N 1.263 120.723 119.800 -0.567 0.000 2.524 312 Q HA 0.290 4.630 4.340 0.000 0.000 0.246 312 Q C -1.866 173.971 176.000 -0.272 0.000 1.063 312 Q CA -1.155 54.175 55.803 -0.787 0.000 0.945 312 Q CB -0.018 28.315 28.738 -0.675 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.037 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.066 177.300 0.005 0.000 1.216 313 P CA 0.355 63.384 63.100 -0.118 0.000 0.771 313 P CB 0.322 32.029 31.700 0.012 0.000 0.864 314 F N 1.521 121.594 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.576 177.510 175.800 0.223 0.000 1.122 314 F CA -0.404 57.746 58.000 0.249 0.000 1.139 314 F CB 1.081 40.285 39.000 0.342 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.469 121.797 120.200 0.212 0.000 2.431 315 E HA 0.049 4.399 4.350 0.000 0.000 0.200 315 E C -0.113 176.026 176.600 -0.769 0.000 0.995 315 E CA 0.270 56.569 56.400 -0.169 0.000 0.915 315 E CB 0.480 30.073 29.700 -0.178 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.476 119.376 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.849 174.355 175.328 -0.207 0.000 1.019 316 H CA -0.436 55.380 56.048 -0.387 0.000 1.213 316 H CB 0.774 30.372 29.762 -0.274 0.000 1.472 316 H HN 0.143 nan 8.280 nan 0.000 0.508 317 H N 1.218 120.220 119.070 -0.114 0.000 2.641 317 H HA 0.372 4.928 4.556 0.000 0.000 0.295 317 H C 0.245 175.642 175.328 0.115 0.000 1.070 317 H CA -0.832 55.151 56.048 -0.108 0.000 1.257 317 H CB 0.881 30.323 29.762 -0.535 0.000 1.393 317 H HN 0.672 nan 8.280 nan 0.000 0.464 318 A N 3.913 126.931 122.820 0.331 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.148 177.907 177.584 0.290 0.000 1.056 318 A CA 0.288 52.465 52.037 0.234 0.000 0.757 318 A CB -0.089 18.921 19.000 0.016 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.027 116.723 114.554 0.237 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.386 174.418 174.700 0.174 0.000 1.031 319 T CA -0.180 62.077 62.100 0.261 0.000 0.993 319 T CB 1.442 70.491 68.868 0.303 0.000 1.045 319 T HN 1.353 nan 8.240 nan 0.000 0.454 320 V N 0.032 120.042 119.914 0.159 0.000 2.823 320 V HA 1.106 5.226 4.120 0.000 0.000 0.312 320 V C -0.028 176.097 176.094 0.051 0.000 1.072 320 V CA -0.598 61.788 62.300 0.144 0.000 0.937 320 V CB 1.602 33.594 31.823 0.282 0.000 1.013 320 V HN 1.127 nan 8.190 nan 0.000 0.430 321 G N 1.955 110.694 108.800 -0.102 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.895 172.774 174.900 -0.385 0.000 1.420 321 G CA -0.921 44.000 45.100 -0.298 0.000 0.796 321 G HN 0.898 nan 8.290 nan 0.000 0.485 322 L N -0.529 120.463 121.223 -0.384 0.000 2.424 322 L HA 0.706 5.046 4.340 0.000 0.000 0.258 322 L C -0.666 176.139 176.870 -0.107 0.000 0.995 322 L CA -0.811 53.884 54.840 -0.242 0.000 0.821 322 L CB 2.934 44.822 42.059 -0.284 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.668 117.200 114.554 -0.037 0.000 2.879 323 T HA 0.600 4.950 4.350 0.000 0.000 0.290 323 T C -1.142 173.597 174.700 0.064 0.000 0.993 323 T CA -0.342 61.767 62.100 0.015 0.000 0.975 323 T CB 1.776 70.647 68.868 0.006 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.921 125.202 121.223 0.096 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.028 175.951 176.870 0.180 0.000 0.980 324 L CA -0.668 54.257 54.840 0.142 0.000 0.826 324 L CB 1.155 43.307 42.059 0.155 0.000 1.268 324 L HN 0.529 nan 8.230 nan 0.000 0.407 325 R N 5.947 126.551 120.500 0.174 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.145 175.262 176.300 0.179 0.000 0.968 325 R CA -0.755 55.454 56.100 0.182 0.000 0.872 325 R CB 2.274 32.654 30.300 0.133 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.801 124.492 120.570 0.201 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.236 177.427 176.117 0.124 0.000 1.098 326 I CA -0.137 61.265 61.300 0.171 0.000 1.277 326 I CB 0.868 38.978 38.000 0.183 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.742 124.019 120.200 0.128 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.317 176.600 0.197 0.000 0.987 327 E CA 0.858 57.353 56.400 0.158 0.000 0.799 327 E CB 0.075 29.871 29.700 0.161 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.198 114.602 115.700 0.168 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.800 173.893 174.600 0.156 0.000 1.149 328 S CA -0.394 57.918 58.200 0.186 0.000 0.837 328 S CB 2.633 65.941 63.200 0.180 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.526 123.454 122.820 0.180 0.000 2.566 329 A HA 0.751 5.071 4.320 0.000 0.000 0.290 329 A C -1.704 176.003 177.584 0.205 0.000 1.071 329 A CA -0.699 51.424 52.037 0.144 0.000 0.658 329 A CB 0.804 19.852 19.000 0.080 0.000 1.285 329 A HN 1.348 nan 8.150 nan 0.000 0.427 330 V N -0.268 119.735 119.914 0.149 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.350 175.805 176.094 0.102 0.000 1.045 330 V CA -0.465 61.962 62.300 0.212 0.000 0.905 330 V CB 1.365 33.282 31.823 0.158 0.000 0.997 330 V HN 1.257 nan 8.190 nan 0.000 0.436 331 C N 2.896 122.294 119.300 0.163 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.362 176.471 174.990 0.199 0.000 1.191 331 C CA -0.354 58.681 59.018 0.029 0.000 1.517 331 C CB 1.736 29.345 27.740 -0.218 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.158 121.427 120.200 0.114 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.299 176.988 176.600 0.149 0.000 1.010 332 E CA 0.584 57.084 56.400 0.166 0.000 0.856 332 E CB 0.358 30.096 29.700 0.063 0.000 0.795 332 E HN 0.679 nan 8.360 nan 0.000 0.504 333 S N 0.162 115.873 115.700 0.019 0.000 2.537 333 S HA 0.282 4.752 4.470 0.000 0.000 0.301 333 S C -0.373 174.122 174.600 -0.174 0.000 1.092 333 S CA -0.928 57.232 58.200 -0.068 0.000 1.048 333 S CB 1.940 65.116 63.200 -0.040 0.000 1.053 333 S HN 0.168 nan 8.310 nan 0.000 0.501 334 V N 1.918 121.682 119.914 -0.250 0.000 2.843 334 V HA 0.541 4.661 4.120 0.000 0.000 0.305 334 V C -0.401 175.776 176.094 0.138 0.000 1.065 334 V CA -0.011 62.191 62.300 -0.163 0.000 1.116 334 V CB -0.441 31.341 31.823 -0.068 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.463 123.851 121.223 0.274 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.163 177.154 176.870 0.201 0.000 1.026 335 L CA -0.737 54.220 54.840 0.195 0.000 0.842 335 L CB 2.082 44.042 42.059 -0.164 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.610 123.184 122.820 -0.409 0.000 2.322 336 A HA 0.640 4.960 4.320 0.000 0.000 0.269 336 A C -0.985 176.467 177.584 -0.219 0.000 1.094 336 A CA -0.078 51.648 52.037 -0.517 0.000 0.807 336 A CB 0.481 18.689 19.000 -1.320 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.024 119.326 120.400 -0.083 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.164 176.423 176.300 -0.069 0.000 1.234 337 D CA 0.160 54.165 54.000 0.009 0.000 0.989 337 D CB 0.970 41.940 40.800 0.283 0.000 1.442 337 D HN 0.484 nan 8.370 nan 0.000 0.537 338 A N -0.678 122.099 122.820 -0.072 0.000 2.251 338 A HA 0.291 4.611 4.320 0.000 0.000 0.209 338 A C 1.258 178.834 177.584 -0.014 0.000 1.187 338 A CA 0.723 52.709 52.037 -0.085 0.000 0.823 338 A CB -0.338 18.556 19.000 -0.176 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.844 114.865 115.700 0.015 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.443 175.023 174.600 -0.033 0.000 1.083 339 S CA -0.329 57.890 58.200 0.032 0.000 0.873 339 S CB 0.216 63.476 63.200 0.100 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.960 122.121 120.200 -0.065 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.443 176.933 176.600 -0.183 0.000 1.036 340 E CA 0.180 56.502 56.400 -0.131 0.000 0.876 340 E CB 0.774 30.386 29.700 -0.147 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.135 114.293 114.554 -0.210 0.000 3.086 341 T HA 0.045 4.395 4.350 0.000 0.000 0.250 341 T C 1.400 175.913 174.700 -0.311 0.000 1.074 341 T CA -0.126 61.844 62.100 -0.215 0.000 0.988 341 T CB 0.054 68.829 68.868 -0.156 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.210 120.522 119.600 -0.480 0.000 2.082 342 M HA 0.045 4.525 4.480 0.000 0.000 0.258 342 M C 1.969 177.825 176.300 -0.740 0.000 1.071 342 M CA 1.475 56.327 55.300 -0.747 0.000 1.103 342 M CB -1.020 30.801 32.600 -1.300 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.017 120.780 121.223 -0.767 0.000 2.012 343 L HA -0.148 4.192 4.340 0.000 0.000 0.210 343 L C 2.335 179.115 176.870 -0.150 0.000 1.073 343 L CA 2.319 56.995 54.840 -0.273 0.000 0.748 343 L CB -1.138 40.816 42.059 -0.176 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.589 122.123 122.820 -0.180 0.000 1.933 344 A HA -0.213 4.107 4.320 0.000 0.000 0.218 344 A C 2.123 179.653 177.584 -0.090 0.000 1.175 344 A CA 1.828 53.798 52.037 -0.112 0.000 0.628 344 A CB -0.780 18.154 19.000 -0.111 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.169 118.796 118.700 -0.123 0.000 2.080 345 N HA -0.120 4.620 4.740 0.000 0.000 0.189 345 N C 1.820 177.312 175.510 -0.030 0.000 1.036 345 N CA 1.721 54.723 53.050 -0.081 0.000 0.846 345 N CB -0.515 37.906 38.487 -0.109 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.403 121.304 119.914 -0.022 0.000 2.295 346 V HA -0.203 3.917 4.120 0.000 0.000 0.246 346 V C 2.277 178.394 176.094 0.038 0.000 1.049 346 V CA 1.839 64.165 62.300 0.044 0.000 1.024 346 V CB -1.023 30.866 31.823 0.109 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.358 114.205 114.554 0.014 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.130 176.839 174.700 0.015 0.000 1.039 347 T CA 1.830 63.939 62.100 0.015 0.000 1.142 347 T CB -0.260 68.612 68.868 0.008 0.000 0.866 347 T HN 0.480 nan 8.240 nan 0.000 0.444 348 S N 0.763 116.463 115.700 -0.001 0.000 2.368 348 S HA -0.053 4.417 4.470 0.000 0.000 0.224 348 S C 2.333 176.935 174.600 0.004 0.000 1.029 348 S CA 0.676 58.870 58.200 -0.011 0.000 0.988 348 S CB -0.429 62.755 63.200 -0.026 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.016 121.959 119.914 0.049 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.429 178.630 176.094 0.177 0.000 1.051 349 V CA 1.642 64.023 62.300 0.135 0.000 1.036 349 V CB -0.595 31.328 31.823 0.167 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.422 120.155 120.500 0.128 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.430 178.785 176.300 0.092 0.000 1.131 350 R CA 1.677 57.855 56.100 0.131 0.000 0.960 350 R CB -0.320 30.045 30.300 0.107 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.178 120.002 119.800 0.041 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.056 176.000 -0.045 0.000 0.975 351 Q CA 1.375 57.181 55.803 0.006 0.000 0.836 351 Q CB -0.034 28.699 28.738 -0.009 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.142 120.267 120.200 -0.124 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.658 177.014 176.600 -0.407 0.000 0.994 352 E CA 1.016 57.229 56.400 -0.312 0.000 0.801 352 E CB 0.053 29.459 29.700 -0.489 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.542 119.773 120.300 0.025 0.000 2.495 353 Y HA 0.371 4.921 4.550 0.000 0.000 0.293 353 Y C 0.694 176.612 175.900 0.030 0.000 1.186 353 Y CA 0.002 58.118 58.100 0.028 0.000 1.266 353 Y CB 0.485 38.964 38.460 0.032 0.000 1.101 353 Y HN 0.124 nan 8.280 nan 0.000 0.517 354 A N 0.534 123.415 122.820 0.101 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.114 177.759 177.584 0.101 0.000 1.507 354 A CA 0.209 52.295 52.037 0.082 0.000 0.776 354 A CB -2.325 16.715 19.000 0.066 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.537 121.178 120.570 0.119 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.343 174.828 176.117 0.089 0.000 1.140 355 I CA -1.581 59.786 61.300 0.111 0.000 1.420 355 I CB -0.322 37.754 38.000 0.127 0.000 1.387 355 I HN 0.187 nan 8.210 nan 0.000 0.553 356 P HA 0.094 nan 4.420 nan 0.000 0.269 356 P C -0.344 177.002 177.300 0.075 0.000 1.215 356 P CA -0.415 62.724 63.100 0.066 0.000 0.780 356 P CB 0.465 32.199 31.700 0.055 0.000 0.898 357 V N 1.902 121.857 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.262 177.399 176.094 0.071 0.000 1.046 357 V CA 0.899 63.247 62.300 0.080 0.000 1.126 357 V CB 0.102 31.965 31.823 0.067 0.000 0.934 357 V HN 0.833 nan 8.190 nan 0.000 0.487 358 G N 4.543 113.392 108.800 0.082 0.000 2.795 358 G HA2 0.555 4.515 3.960 0.000 0.000 0.267 358 G HA3 0.555 4.515 3.960 0.000 0.000 0.267 358 G C -1.534 173.380 174.900 0.024 0.000 1.362 358 G CA -0.556 44.575 45.100 0.051 0.000 1.048 358 G HN 0.571 nan 8.290 nan 0.000 0.547 359 P HA 0.076 nan 4.420 nan 0.000 0.240 359 P C 1.238 178.499 177.300 -0.066 0.000 1.190 359 P CA 0.351 63.434 63.100 -0.028 0.000 0.781 359 P CB 0.571 32.251 31.700 -0.033 0.000 0.931 360 V N -0.959 118.874 119.914 -0.135 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.292 177.271 176.094 -0.192 0.000 1.081 360 V CA 0.625 62.768 62.300 -0.262 0.000 1.107 360 V CB -0.795 30.700 31.823 -0.546 0.000 0.808 360 V HN -0.118 nan 8.190 nan 0.000 0.486 361 F N 2.398 122.371 119.950 0.039 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.681 174.140 175.800 0.035 0.000 1.112 361 F CA -2.351 55.674 58.000 0.042 0.000 1.192 361 F CB 0.303 39.340 39.000 0.062 0.000 1.185 361 F HN 0.077 nan 8.300 nan 0.000 0.552 362 P HA 0.113 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.682 177.300 0.127 0.000 1.230 362 P CA -1.395 61.785 63.100 0.133 0.000 0.788 362 P CB -0.082 31.670 31.700 0.088 0.000 0.949 363 P HA 0.011 nan 4.420 nan 0.000 0.262 363 P C 1.046 178.390 177.300 0.074 0.000 1.182 363 P CA 1.493 64.641 63.100 0.079 0.000 0.761 363 P CB -0.307 31.429 31.700 0.059 0.000 0.795 364 G N 3.828 112.672 108.800 0.073 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.617 175.552 174.900 0.059 0.000 0.986 364 G CA 0.133 45.269 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.794 118.844 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.865 176.300 0.083 0.000 0.487 365 M CA 0.882 56.198 55.300 0.026 0.000 0.553 365 M CB -2.553 30.034 32.600 -0.022 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.054 119.805 118.700 0.084 0.000 2.374 366 N HA -0.119 4.621 4.740 0.000 0.000 0.269 366 N C 1.104 176.685 175.510 0.118 0.000 1.310 366 N CA 0.486 53.595 53.050 0.098 0.000 0.877 366 N CB 0.228 38.753 38.487 0.063 0.000 1.096 366 N HN 0.621 nan 8.380 nan 0.000 0.484 367 W N 4.209 125.503 121.300 -0.009 0.000 2.355 367 W HA -0.203 4.457 4.660 0.000 0.000 0.309 367 W C 1.400 177.915 176.519 -0.006 0.000 1.206 367 W CA 1.283 58.615 57.345 -0.021 0.000 1.284 367 W CB -0.282 29.173 29.460 -0.008 0.000 1.145 367 W HN 0.519 nan 8.180 nan 0.000 0.502 368 T N 1.199 115.749 114.554 -0.007 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.077 175.683 174.700 -0.157 0.000 1.035 368 T CA 2.171 64.227 62.100 -0.073 0.000 1.151 368 T CB -0.591 68.335 68.868 0.098 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.734 121.080 120.400 -0.090 0.000 2.117 369 D HA -0.017 4.623 4.640 0.000 0.000 0.197 369 D C 2.097 178.305 176.300 -0.153 0.000 0.987 369 D CA 0.551 54.507 54.000 -0.075 0.000 0.829 369 D CB -0.498 40.295 40.800 -0.012 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.092 121.159 121.223 -0.260 0.000 1.994 370 L HA -0.164 4.176 4.340 0.000 0.000 0.208 370 L C 2.265 178.789 176.870 -0.576 0.000 1.071 370 L CA 0.862 55.487 54.840 -0.358 0.000 0.745 370 L CB -0.107 41.696 42.059 -0.427 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.832 119.165 120.570 -0.954 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.206 178.135 176.117 -0.313 0.000 1.160 371 I CA 1.534 62.337 61.300 -0.828 0.000 1.445 371 I CB -0.233 37.166 38.000 -1.002 0.000 1.086 371 I HN 0.189 nan 8.210 nan 0.000 0.433 372 T N 1.263 115.682 114.554 -0.224 0.000 2.777 372 T HA -0.037 4.313 4.350 0.000 0.000 0.266 372 T C 0.905 175.585 174.700 -0.034 0.000 1.040 372 T CA 1.187 63.239 62.100 -0.079 0.000 1.141 372 T CB -0.191 68.651 68.868 -0.044 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.843 119.523 118.700 -0.034 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.334 174.220 175.510 0.073 0.000 1.706 373 N CA -0.154 52.905 53.050 0.015 0.000 0.904 373 N CB 0.314 38.806 38.487 0.008 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.220 122.461 120.300 -0.099 0.000 2.623 374 Y HA -0.015 4.535 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 -0.639 57.400 58.100 -0.101 0.000 1.840 374 Y CB -0.016 38.367 38.460 -0.129 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.670 118.400 115.700 0.051 0.000 2.589 375 S HA 0.140 4.610 4.470 0.000 0.000 0.265 375 S C -1.821 172.692 174.600 -0.145 0.000 1.342 375 S CA -1.202 56.966 58.200 -0.054 0.000 1.005 375 S CB 1.242 64.425 63.200 -0.028 0.000 0.909 375 S HN 0.390 nan 8.310 nan 0.000 0.555 376 P HA -0.081 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.067 177.300 -0.129 0.000 1.153 376 P CA 1.400 64.403 63.100 -0.163 0.000 0.853 376 P CB -0.122 31.506 31.700 -0.119 0.000 0.788 377 S N -0.816 114.826 115.700 -0.097 0.000 2.356 377 S HA -0.177 4.293 4.470 0.000 0.000 0.223 377 S C 1.993 176.535 174.600 -0.095 0.000 1.032 377 S CA 1.106 59.250 58.200 -0.094 0.000 1.005 377 S CB -0.541 62.601 63.200 -0.097 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.755 121.226 120.500 -0.048 0.000 2.096 378 R HA -0.082 4.258 4.340 0.000 0.000 0.235 378 R C 2.448 178.879 176.300 0.219 0.000 1.127 378 R CA 1.524 57.671 56.100 0.078 0.000 0.968 378 R CB -0.645 29.803 30.300 0.247 0.000 0.861 378 R HN 0.666 nan 8.270 nan 0.000 0.440 379 E N 1.021 121.239 120.200 0.029 0.000 2.072 379 E HA -0.180 4.170 4.350 0.000 0.000 0.191 379 E C 1.119 177.715 176.600 -0.006 0.000 0.985 379 E CA 1.344 57.708 56.400 -0.061 0.000 0.801 379 E CB 0.119 29.515 29.700 -0.507 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.441 120.818 120.400 -0.038 0.000 2.117 380 D HA -0.136 4.504 4.640 0.000 0.000 0.198 380 D C 1.705 178.049 176.300 0.072 0.000 0.982 380 D CA 0.719 54.712 54.000 -0.011 0.000 0.828 380 D CB -0.398 40.376 40.800 -0.043 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.613 119.354 118.700 0.068 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.024 177.753 175.510 0.364 0.000 1.024 381 N CA 0.297 53.432 53.050 0.141 0.000 0.852 381 N CB -0.174 38.224 38.487 -0.149 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.490 122.946 121.223 0.387 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.595 179.423 176.870 -0.071 0.000 1.077 382 L CA 1.433 56.331 54.840 0.095 0.000 0.747 382 L CB -0.383 41.641 42.059 -0.059 0.000 0.896 382 L HN 0.293 nan 8.230 nan 0.000 0.432 383 Q N -0.178 119.659 119.800 0.062 0.000 2.079 383 Q HA -0.270 4.070 4.340 0.000 0.000 0.200 383 Q C 2.314 178.544 176.000 0.383 0.000 0.974 383 Q CA 1.571 57.485 55.803 0.185 0.000 0.840 383 Q CB -0.028 28.794 28.738 0.141 0.000 0.898 383 Q HN 0.338 nan 8.270 nan 0.000 0.430 384 R N -0.409 120.318 120.500 0.378 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.142 178.648 176.300 0.343 0.000 1.134 384 R CA 1.507 57.881 56.100 0.457 0.000 0.952 384 R CB -0.306 30.215 30.300 0.369 0.000 0.850 384 R HN 0.230 nan 8.270 nan 0.000 0.433 385 V N 0.428 120.539 119.914 0.329 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.966 178.310 176.094 0.416 0.000 1.051 385 V CA 1.678 64.171 62.300 0.322 0.000 1.048 385 V CB -0.369 31.659 31.823 0.341 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.165 119.902 119.950 0.196 0.000 2.163 386 F HA -0.175 4.352 4.527 0.000 0.000 0.297 386 F C 2.540 178.433 175.800 0.155 0.000 1.094 386 F CA 1.395 59.493 58.000 0.162 0.000 1.290 386 F CB -0.316 38.850 39.000 0.277 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.208 114.655 114.554 0.515 0.000 2.746 387 T HA -0.156 4.194 4.350 0.000 0.000 0.267 387 T C 2.022 176.826 174.700 0.174 0.000 1.039 387 T CA 1.140 63.493 62.100 0.422 0.000 1.142 387 T CB -0.501 68.652 68.868 0.475 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.636 121.635 119.914 0.141 0.000 2.358 388 V HA -0.134 3.986 4.120 0.000 0.000 0.246 388 V C 2.885 178.997 176.094 0.030 0.000 1.047 388 V CA 1.562 63.898 62.300 0.060 0.000 1.035 388 V CB -1.175 30.682 31.823 0.056 0.000 0.658 388 V HN 0.525 nan 8.190 nan 0.000 0.452 389 A N -0.685 122.154 122.820 0.031 0.000 1.933 389 A HA -0.241 4.079 4.320 0.000 0.000 0.218 389 A C 2.548 180.069 177.584 -0.106 0.000 1.175 389 A CA 2.245 54.255 52.037 -0.045 0.000 0.628 389 A CB -0.729 18.218 19.000 -0.088 0.000 0.814 389 A HN 0.486 nan 8.150 nan 0.000 0.444 390 S N -0.774 114.833 115.700 -0.154 0.000 2.402 390 S HA -0.044 4.426 4.470 0.000 0.000 0.229 390 S C 1.835 176.408 174.600 -0.045 0.000 1.021 390 S CA 1.115 59.193 58.200 -0.204 0.000 0.974 390 S CB -0.507 62.444 63.200 -0.414 0.000 0.800 390 S HN 0.493 nan 8.310 nan 0.000 0.484 391 I N 0.943 121.526 120.570 0.021 0.000 2.286 391 I HA -0.093 4.077 4.170 0.000 0.000 0.245 391 I C 2.751 178.878 176.117 0.016 0.000 1.104 391 I CA 1.131 62.478 61.300 0.079 0.000 1.397 391 I CB -0.316 37.742 38.000 0.096 0.000 1.072 391 I HN 0.287 nan 8.210 nan 0.000 0.417 392 R N 0.522 121.014 120.500 -0.013 0.000 2.081 392 R HA -0.184 4.156 4.340 0.000 0.000 0.235 392 R C 2.333 178.615 176.300 -0.030 0.000 1.131 392 R CA 1.792 57.875 56.100 -0.028 0.000 0.960 392 R CB -0.277 30.004 30.300 -0.032 0.000 0.856 392 R HN 0.148 nan 8.270 nan 0.000 0.436 393 S N -0.296 115.378 115.700 -0.044 0.000 2.595 393 S HA -0.050 4.420 4.470 0.000 0.000 0.235 393 S C 1.626 176.208 174.600 -0.030 0.000 0.974 393 S CA 0.687 58.858 58.200 -0.048 0.000 0.942 393 S CB -0.071 63.080 63.200 -0.081 0.000 0.766 393 S HN 0.369 nan 8.310 nan 0.000 0.536 394 M N -0.187 119.404 119.600 -0.015 0.000 2.447 394 M HA 0.172 4.652 4.480 0.000 0.000 0.264 394 M C 1.349 177.642 176.300 -0.012 0.000 1.095 394 M CA 0.970 56.268 55.300 -0.004 0.000 1.125 394 M CB 0.111 32.716 32.600 0.009 0.000 1.389 394 M HN 0.346 nan 8.290 nan 0.000 0.459 395 L N -2.114 119.100 121.223 -0.015 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.025 176.890 176.870 -0.009 0.000 1.048 395 L CA -0.146 54.687 54.840 -0.013 0.000 0.887 395 L CB 0.974 43.026 42.059 -0.012 0.000 1.265 395 L HN -0.181 nan 8.230 nan 0.000 0.492 396 V N 1.373 121.279 119.914 -0.013 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.358 175.726 176.094 -0.016 0.000 1.018 396 V CA -0.651 61.643 62.300 -0.009 0.000 0.842 396 V CB 1.741 33.561 31.823 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