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 3n09_1_I DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANIQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASK 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 0.000 176.189 176.300 -0.185 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.365 32.600 -0.392 0.000 1.302 2 D N 1.607 121.908 120.400 -0.164 0.000 2.172 2 D HA -0.147 4.493 4.640 0.000 0.000 0.196 2 D C 1.668 178.010 176.300 0.071 0.000 0.999 2 D CA 2.267 56.235 54.000 -0.054 0.000 0.856 2 D CB -1.288 39.530 40.800 0.030 0.000 0.934 2 D HN 0.360 nan 8.370 nan 0.000 0.453 3 V N 0.708 120.652 119.914 0.050 0.000 2.220 3 V HA -0.340 3.780 4.120 0.000 0.000 0.250 3 V C 2.529 178.667 176.094 0.074 0.000 1.053 3 V CA 2.011 64.359 62.300 0.080 0.000 1.019 3 V CB -1.119 30.740 31.823 0.059 0.000 0.646 3 V HN 0.252 nan 8.190 nan 0.000 0.455 4 L N -0.394 120.843 121.223 0.024 0.000 2.026 4 L HA -0.318 4.022 4.340 0.000 0.000 0.231 4 L C 2.241 179.141 176.870 0.049 0.000 1.095 4 L CA 2.903 57.748 54.840 0.008 0.000 0.810 4 L CB -1.347 40.686 42.059 -0.044 0.000 0.909 4 L HN 0.531 nan 8.230 nan 0.000 0.444 5 Y N 0.531 120.803 120.300 -0.047 0.000 1.938 5 Y HA -0.424 4.126 4.550 0.000 0.000 0.253 5 Y C 2.753 178.683 175.900 0.050 0.000 1.163 5 Y CA 2.395 60.490 58.100 -0.008 0.000 1.086 5 Y CB -1.253 37.201 38.460 -0.010 0.000 0.928 5 Y HN 0.404 nan 8.280 nan 0.000 0.493 6 S N 0.766 116.433 115.700 -0.055 0.000 2.412 6 S HA -0.349 4.121 4.470 0.000 0.000 0.246 6 S C 2.068 176.595 174.600 -0.121 0.000 1.073 6 S CA 2.277 60.428 58.200 -0.081 0.000 1.186 6 S CB -1.155 62.105 63.200 0.100 0.000 1.084 6 S HN 0.566 nan 8.310 nan 0.000 0.434 7 L N 0.906 122.104 121.223 -0.041 0.000 2.149 7 L HA -0.309 4.031 4.340 0.000 0.000 0.223 7 L C 2.454 179.306 176.870 -0.031 0.000 1.089 7 L CA 1.645 56.483 54.840 -0.003 0.000 0.800 7 L CB -0.974 41.108 42.059 0.039 0.000 0.897 7 L HN 0.299 nan 8.230 nan 0.000 0.443 8 S N -0.614 115.025 115.700 -0.103 0.000 2.315 8 S HA -0.131 4.339 4.470 0.000 0.000 0.211 8 S C 1.840 176.362 174.600 -0.129 0.000 1.029 8 S CA 0.918 59.055 58.200 -0.106 0.000 0.956 8 S CB -0.228 62.901 63.200 -0.118 0.000 0.918 8 S HN 0.200 nan 8.310 nan 0.000 0.470 9 K N 1.530 121.782 120.400 -0.247 0.000 2.304 9 K HA -0.123 4.197 4.320 0.000 0.000 0.204 9 K C 1.833 178.429 176.600 -0.007 0.000 1.044 9 K CA 1.711 57.927 56.287 -0.119 0.000 0.932 9 K CB -0.883 31.521 32.500 -0.159 0.000 0.735 9 K HN 0.321 nan 8.250 nan 0.000 0.468 10 T N 0.738 115.243 114.554 -0.081 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.675 176.330 174.700 -0.074 0.000 1.053 10 T CA 1.629 63.653 62.100 -0.127 0.000 1.158 10 T CB -0.229 68.575 68.868 -0.108 0.000 0.863 10 T HN 0.142 nan 8.240 nan 0.000 0.413 11 L N 0.861 122.058 121.223 -0.043 0.000 2.012 11 L HA -0.129 4.211 4.340 0.000 0.000 0.210 11 L C 2.695 179.527 176.870 -0.062 0.000 1.073 11 L CA 1.521 56.333 54.840 -0.047 0.000 0.748 11 L CB -0.614 41.444 42.059 -0.002 0.000 0.891 11 L HN 0.236 nan 8.230 nan 0.000 0.431 12 K N 0.763 121.137 120.400 -0.044 0.000 1.969 12 K HA -0.247 4.073 4.320 0.000 0.000 0.216 12 K C 1.578 178.158 176.600 -0.033 0.000 1.048 12 K CA 2.314 58.582 56.287 -0.032 0.000 0.948 12 K CB -0.237 32.252 32.500 -0.019 0.000 0.726 12 K HN 0.115 nan 8.250 nan 0.000 0.442 13 D N -0.118 120.276 120.400 -0.011 0.000 2.393 13 D HA -0.129 4.511 4.640 0.000 0.000 0.220 13 D C 1.120 177.387 176.300 -0.054 0.000 0.974 13 D CA 0.976 54.977 54.000 0.002 0.000 0.931 13 D CB 0.132 40.980 40.800 0.080 0.000 0.889 13 D HN 0.417 nan 8.370 nan 0.000 0.512 14 A N -0.096 122.664 122.820 -0.101 0.000 1.941 14 A HA 0.075 4.395 4.320 0.000 0.000 0.214 14 A C 2.001 179.496 177.584 -0.149 0.000 1.368 14 A CA 0.368 52.294 52.037 -0.184 0.000 0.651 14 A CB -0.302 18.524 19.000 -0.290 0.000 1.064 14 A HN 0.075 nan 8.150 nan 0.000 0.492 15 R N -0.225 120.205 120.500 -0.118 0.000 2.355 15 R HA -0.132 4.208 4.340 0.000 0.000 0.219 15 R C 0.511 176.775 176.300 -0.059 0.000 1.107 15 R CA 1.564 57.614 56.100 -0.084 0.000 1.021 15 R CB -0.125 30.142 30.300 -0.056 0.000 0.852 15 R HN 0.529 nan 8.270 nan 0.000 0.475 16 D N -0.438 119.929 120.400 -0.055 0.000 2.652 16 D HA -0.012 4.628 4.640 0.000 0.000 0.261 16 D C 1.030 177.310 176.300 -0.033 0.000 1.024 16 D CA 0.734 54.714 54.000 -0.035 0.000 0.958 16 D CB 0.025 40.811 40.800 -0.023 0.000 1.113 16 D HN 0.096 nan 8.370 nan 0.000 0.471 17 K N 0.412 120.788 120.400 -0.039 0.000 2.525 17 K HA 0.166 4.486 4.320 0.000 0.000 0.192 17 K C 0.221 176.802 176.600 -0.031 0.000 1.029 17 K CA 0.244 56.513 56.287 -0.031 0.000 1.029 17 K CB 0.494 32.976 32.500 -0.029 0.000 0.814 17 K HN 0.164 nan 8.250 nan 0.000 0.503 18 I N 2.040 122.582 120.570 -0.047 0.000 2.371 18 I HA 0.134 4.304 4.170 0.000 0.000 0.282 18 I C -0.573 175.537 176.117 -0.012 0.000 1.031 18 I CA -0.877 60.405 61.300 -0.030 0.000 1.180 18 I CB 1.067 39.012 38.000 -0.091 0.000 1.336 18 I HN -0.266 nan 8.210 nan 0.000 0.467 19 V N 0.934 120.860 119.914 0.020 0.000 3.147 19 V HA 0.401 4.521 4.120 0.000 0.000 0.306 19 V C -0.079 176.040 176.094 0.042 0.000 1.209 19 V CA -1.153 61.160 62.300 0.021 0.000 1.023 19 V CB 1.806 33.633 31.823 0.006 0.000 1.059 19 V HN 0.677 nan 8.190 nan 0.000 0.435 20 E N 1.022 121.245 120.200 0.038 0.000 2.786 20 E HA 0.293 4.643 4.350 0.000 0.000 0.229 20 E C 0.960 177.579 176.600 0.031 0.000 1.181 20 E CA 1.508 57.932 56.400 0.040 0.000 0.945 20 E CB -0.716 29.000 29.700 0.028 0.000 1.004 20 E HN 1.351 nan 8.360 nan 0.000 0.515 21 G N 2.804 111.625 108.800 0.035 0.000 2.340 21 G HA2 -0.240 3.720 3.960 0.000 0.000 0.106 21 G HA3 -0.240 3.720 3.960 0.000 0.000 0.106 21 G C 0.429 175.342 174.900 0.022 0.000 2.445 21 G CA -0.242 44.872 45.100 0.023 0.000 1.363 21 G HN 0.639 nan 8.290 nan 0.000 0.412 22 T N 1.466 116.034 114.554 0.023 0.000 2.690 22 T HA 0.053 4.403 4.350 0.000 0.000 0.352 22 T C 0.737 175.455 174.700 0.030 0.000 1.025 22 T CA 0.888 63.001 62.100 0.022 0.000 1.142 22 T CB -0.249 68.631 68.868 0.020 0.000 1.081 22 T HN 0.596 nan 8.240 nan 0.000 0.503 23 L N 3.883 125.123 121.223 0.029 0.000 2.395 23 L HA 0.255 4.595 4.340 0.000 0.000 0.269 23 L C 1.176 178.092 176.870 0.078 0.000 1.133 23 L CA -0.734 54.134 54.840 0.048 0.000 0.812 23 L CB 0.694 42.775 42.059 0.035 0.000 1.125 23 L HN 0.862 nan 8.230 nan 0.000 0.452 24 Y N 2.012 122.289 120.300 -0.039 0.000 2.053 24 Y HA -0.358 4.192 4.550 0.000 0.000 0.277 24 Y C 2.633 178.523 175.900 -0.017 0.000 1.159 24 Y CA 1.973 60.049 58.100 -0.040 0.000 1.125 24 Y CB -0.396 38.029 38.460 -0.058 0.000 0.969 24 Y HN 0.799 nan 8.280 nan 0.000 0.492 25 S N 0.442 116.132 115.700 -0.016 0.000 2.448 25 S HA -0.306 4.164 4.470 0.000 0.000 0.247 25 S C 1.430 175.955 174.600 -0.124 0.000 1.033 25 S CA 1.706 59.849 58.200 -0.094 0.000 1.003 25 S CB -0.852 62.348 63.200 0.000 0.000 0.786 25 S HN 0.682 nan 8.310 nan 0.000 0.495 26 N N 1.333 119.975 118.700 -0.098 0.000 2.422 26 N HA 0.065 4.805 4.740 0.000 0.000 0.181 26 N C 1.519 176.969 175.510 -0.099 0.000 1.080 26 N CA 1.204 54.211 53.050 -0.072 0.000 0.893 26 N CB 0.251 38.717 38.487 -0.036 0.000 0.973 26 N HN 0.711 nan 8.380 nan 0.000 0.456 27 V N -2.460 117.347 119.914 -0.180 0.000 3.548 27 V HA 0.164 4.284 4.120 0.000 0.000 0.279 27 V C 2.196 178.116 176.094 -0.290 0.000 1.446 27 V CA 0.528 62.720 62.300 -0.180 0.000 1.023 27 V CB 0.025 31.773 31.823 -0.125 0.000 0.820 27 V HN 0.124 nan 8.190 nan 0.000 0.438 28 S N 1.756 117.151 115.700 -0.508 0.000 2.390 28 S HA -0.388 4.082 4.470 0.000 0.000 0.234 28 S C 1.588 176.060 174.600 -0.214 0.000 1.063 28 S CA 2.385 60.247 58.200 -0.563 0.000 1.108 28 S CB -1.163 61.765 63.200 -0.453 0.000 0.975 28 S HN 0.661 nan 8.310 nan 0.000 0.442 29 D N 1.188 121.513 120.400 -0.124 0.000 2.182 29 D HA -0.031 4.609 4.640 0.000 0.000 0.201 29 D C 1.890 178.187 176.300 -0.006 0.000 0.986 29 D CA 1.148 55.130 54.000 -0.030 0.000 0.847 29 D CB -0.334 40.471 40.800 0.007 0.000 0.942 29 D HN 0.390 nan 8.370 nan 0.000 0.467 30 L N 0.975 122.176 121.223 -0.037 0.000 2.022 30 L HA -0.100 4.240 4.340 0.000 0.000 0.204 30 L C 2.129 178.978 176.870 -0.036 0.000 1.076 30 L CA 1.024 55.842 54.840 -0.036 0.000 0.749 30 L CB -0.682 41.347 42.059 -0.050 0.000 0.903 30 L HN -0.146 nan 8.230 nan 0.000 0.439 31 I N 0.178 120.727 120.570 -0.035 0.000 2.203 31 I HA -0.475 3.695 4.170 0.000 0.000 0.237 31 I C 2.515 178.696 176.117 0.106 0.000 0.993 31 I CA 1.949 63.282 61.300 0.055 0.000 1.277 31 I CB -1.734 36.329 38.000 0.104 0.000 0.984 31 I HN 0.513 nan 8.210 nan 0.000 0.402 32 Q N -0.195 119.641 119.800 0.060 0.000 1.914 32 Q HA -0.373 3.967 4.340 0.000 0.000 0.222 32 Q C 2.133 178.150 176.000 0.028 0.000 1.031 32 Q CA 2.654 58.489 55.803 0.053 0.000 0.886 32 Q CB -0.557 28.202 28.738 0.034 0.000 0.982 32 Q HN 0.524 nan 8.270 nan 0.000 0.417 33 Q N 0.354 120.144 119.800 -0.017 0.000 2.124 33 Q HA -0.278 4.062 4.340 0.000 0.000 0.215 33 Q C 1.632 177.585 176.000 -0.079 0.000 1.015 33 Q CA 2.300 58.045 55.803 -0.097 0.000 0.890 33 Q CB -0.757 27.811 28.738 -0.282 0.000 0.966 33 Q HN 0.414 nan 8.270 nan 0.000 0.412 34 F N 0.995 120.828 119.950 -0.196 0.000 2.000 34 F HA -0.305 4.222 4.527 0.000 0.000 0.296 34 F C 1.948 177.667 175.800 -0.135 0.000 1.159 34 F CA 2.389 60.276 58.000 -0.188 0.000 1.183 34 F CB -1.023 37.878 39.000 -0.165 0.000 0.959 34 F HN 0.248 nan 8.300 nan 0.000 0.490 35 N N 0.387 119.042 118.700 -0.074 0.000 2.058 35 N HA -0.367 4.373 4.740 0.000 0.000 0.200 35 N C 1.850 177.249 175.510 -0.185 0.000 1.033 35 N CA 2.059 55.021 53.050 -0.147 0.000 0.880 35 N CB -1.099 37.397 38.487 0.014 0.000 1.069 35 N HN 0.429 nan 8.380 nan 0.000 0.461 36 Q N 1.102 120.837 119.800 -0.108 0.000 2.207 36 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 36 Q C 2.000 177.916 176.000 -0.140 0.000 1.006 36 Q CA 2.068 57.813 55.803 -0.095 0.000 0.903 36 Q CB -0.497 28.202 28.738 -0.066 0.000 0.947 36 Q HN 0.553 nan 8.270 nan 0.000 0.414 37 M N -0.682 118.788 119.600 -0.216 0.000 2.139 37 M HA -0.151 4.329 4.480 0.000 0.000 0.260 37 M C 1.955 178.127 176.300 -0.212 0.000 1.078 37 M CA 2.177 57.342 55.300 -0.225 0.000 1.106 37 M CB -0.316 32.092 32.600 -0.319 0.000 1.275 37 M HN 0.393 nan 8.290 nan 0.000 0.425 38 I N 0.820 121.202 120.570 -0.312 0.000 2.178 38 I HA -0.444 3.726 4.170 0.000 0.000 0.243 38 I C 2.340 178.422 176.117 -0.059 0.000 1.019 38 I CA 2.081 63.284 61.300 -0.162 0.000 1.294 38 I CB -1.028 36.851 38.000 -0.202 0.000 0.996 38 I HN 0.482 nan 8.210 nan 0.000 0.415 39 I N 0.423 120.941 120.570 -0.087 0.000 2.052 39 I HA -0.327 3.843 4.170 0.000 0.000 0.235 39 I C 2.649 178.706 176.117 -0.101 0.000 1.046 39 I CA 2.280 63.542 61.300 -0.063 0.000 1.308 39 I CB -0.983 36.978 38.000 -0.065 0.000 1.031 39 I HN 0.273 nan 8.210 nan 0.000 0.395 40 T N 1.046 115.509 114.554 -0.151 0.000 2.721 40 T HA -0.222 4.128 4.350 0.000 0.000 0.268 40 T C 1.810 176.311 174.700 -0.332 0.000 1.038 40 T CA 1.462 63.410 62.100 -0.252 0.000 1.145 40 T CB -0.146 68.564 68.868 -0.263 0.000 0.858 40 T HN 0.182 nan 8.240 nan 0.000 0.459 41 M N 1.028 120.479 119.600 -0.249 0.000 2.095 41 M HA 0.098 4.578 4.480 0.000 0.000 0.257 41 M C 0.917 177.116 176.300 -0.169 0.000 1.089 41 M CA 0.633 55.739 55.300 -0.323 0.000 1.138 41 M CB -1.452 30.885 32.600 -0.438 0.000 1.303 41 M HN 0.141 nan 8.290 nan 0.000 0.422 42 N N 1.162 119.882 118.700 0.033 0.000 1.960 42 N HA -0.069 4.671 4.740 0.000 0.000 0.299 42 N C 1.232 176.801 175.510 0.099 0.000 1.267 42 N CA 1.579 54.736 53.050 0.178 0.000 0.802 42 N CB 0.132 38.717 38.487 0.164 0.000 1.031 42 N HN 0.661 nan 8.380 nan 0.000 0.490 43 G N 1.948 110.843 108.800 0.158 0.000 2.358 43 G HA2 -0.272 3.688 3.960 0.000 0.000 0.224 43 G HA3 -0.272 3.688 3.960 0.000 0.000 0.224 43 G C 0.264 175.240 174.900 0.127 0.000 1.073 43 G CA -0.155 45.011 45.100 0.111 0.000 0.635 43 G HN 0.620 nan 8.290 nan 0.000 0.509 44 N N 1.494 120.267 118.700 0.122 0.000 2.467 44 N HA 0.467 5.207 4.740 0.000 0.000 0.262 44 N C -0.242 175.454 175.510 0.311 0.000 1.234 44 N CA 0.431 53.586 53.050 0.174 0.000 0.952 44 N CB 1.347 39.957 38.487 0.205 0.000 1.158 44 N HN 0.684 nan 8.380 nan 0.000 0.463 45 E N 0.281 120.655 120.200 0.290 0.000 2.293 45 E HA 0.470 4.820 4.350 0.000 0.000 0.270 45 E C -1.415 175.404 176.600 0.366 0.000 0.879 45 E CA -0.438 56.194 56.400 0.386 0.000 0.756 45 E CB 1.064 30.895 29.700 0.218 0.000 1.208 45 E HN 0.244 nan 8.360 nan 0.000 0.428 46 F N 1.022 121.147 119.950 0.293 0.000 2.654 46 F HA 0.481 5.008 4.527 0.000 0.000 0.334 46 F C -0.528 175.490 175.800 0.363 0.000 1.078 46 F CA -0.610 57.589 58.000 0.331 0.000 0.986 46 F CB 2.113 41.382 39.000 0.448 0.000 1.362 46 F HN 0.402 nan 8.300 nan 0.000 0.498 47 Q N 0.996 121.113 119.800 0.528 0.000 2.313 47 Q HA 0.512 4.852 4.340 0.000 0.000 0.255 47 Q C -1.736 174.463 176.000 0.331 0.000 0.944 47 Q CA -0.565 55.456 55.803 0.362 0.000 0.881 47 Q CB 2.126 30.971 28.738 0.177 0.000 1.375 47 Q HN 0.840 nan 8.270 nan 0.000 0.422 48 T N 0.310 115.076 114.554 0.354 0.000 2.907 48 T HA 0.936 5.286 4.350 0.000 0.000 0.292 48 T C 0.405 175.185 174.700 0.133 0.000 1.043 48 T CA 0.207 62.448 62.100 0.235 0.000 1.003 48 T CB 1.700 70.738 68.868 0.283 0.000 1.084 48 T HN 1.298 nan 8.240 nan 0.000 0.483 49 G N 0.138 108.970 108.800 0.054 0.000 2.627 49 G HA2 0.358 4.318 3.960 0.000 0.000 0.214 49 G HA3 0.358 4.318 3.960 0.000 0.000 0.214 49 G C 0.534 175.443 174.900 0.014 0.000 1.331 49 G CA 0.569 45.672 45.100 0.005 0.000 0.891 49 G HN 2.561 nan 8.290 nan 0.000 0.539 50 G N -1.572 107.231 108.800 0.004 0.000 2.231 50 G HA2 0.068 4.028 3.960 0.000 0.000 0.206 50 G HA3 0.068 4.028 3.960 0.000 0.000 0.206 50 G C 0.481 175.390 174.900 0.015 0.000 0.996 50 G CA 0.684 45.792 45.100 0.013 0.000 0.645 50 G HN 2.036 nan 8.290 nan 0.000 0.498 51 I N 1.142 121.719 120.570 0.012 0.000 2.460 51 I HA 0.578 4.748 4.170 0.000 0.000 0.298 51 I C 1.316 177.455 176.117 0.037 0.000 0.989 51 I CA 0.773 62.087 61.300 0.025 0.000 1.173 51 I CB 1.248 39.264 38.000 0.027 0.000 1.338 51 I HN 1.322 nan 8.210 nan 0.000 0.456 52 G N 6.359 115.188 108.800 0.048 0.000 2.614 52 G HA2 -0.373 3.587 3.960 0.000 0.000 0.303 52 G HA3 -0.373 3.587 3.960 0.000 0.000 0.303 52 G C 0.542 175.486 174.900 0.074 0.000 1.270 52 G CA 0.540 45.680 45.100 0.066 0.000 0.988 52 G HN 0.738 nan 8.290 nan 0.000 0.551 53 N N 0.441 119.209 118.700 0.113 0.000 2.362 53 N HA 0.145 4.885 4.740 0.000 0.000 0.204 53 N C 0.387 175.997 175.510 0.167 0.000 1.166 53 N CA 0.037 53.168 53.050 0.134 0.000 0.831 53 N CB -0.183 38.396 38.487 0.152 0.000 1.008 53 N HN 0.403 nan 8.380 nan 0.000 0.472 54 L N 2.063 123.332 121.223 0.078 0.000 2.313 54 L HA 0.393 4.733 4.340 0.000 0.000 0.282 54 L C -2.234 174.613 176.870 -0.038 0.000 1.092 54 L CA -1.585 53.213 54.840 -0.071 0.000 0.831 54 L CB 0.615 42.554 42.059 -0.200 0.000 1.159 54 L HN -0.110 nan 8.230 nan 0.000 0.442 55 P HA 0.163 nan 4.420 nan 0.000 0.269 55 P C -0.891 176.398 177.300 -0.017 0.000 1.215 55 P CA 0.184 63.280 63.100 -0.006 0.000 0.780 55 P CB 0.424 32.130 31.700 0.010 0.000 0.898 56 I N 2.773 123.335 120.570 -0.013 0.000 2.353 56 I HA 0.432 4.602 4.170 0.000 0.000 0.293 56 I C 0.693 176.779 176.117 -0.052 0.000 0.992 56 I CA -0.383 60.912 61.300 -0.008 0.000 1.268 56 I CB 0.942 38.940 38.000 -0.004 0.000 1.387 56 I HN 0.153 nan 8.210 nan 0.000 0.478 57 R N 4.359 124.825 120.500 -0.058 0.000 2.621 57 R HA 0.456 4.796 4.340 0.000 0.000 0.284 57 R C -1.303 174.761 176.300 -0.394 0.000 0.998 57 R CA -0.971 54.950 56.100 -0.297 0.000 0.895 57 R CB 2.076 32.106 30.300 -0.450 0.000 1.195 57 R HN 0.554 nan 8.270 nan 0.000 0.450 58 N N 1.209 119.610 118.700 -0.498 0.000 2.417 58 N HA 0.508 5.248 4.740 0.000 0.000 0.300 58 N C -1.518 173.702 175.510 -0.484 0.000 1.102 58 N CA -0.439 52.448 53.050 -0.271 0.000 0.886 58 N CB 1.063 39.515 38.487 -0.058 0.000 1.203 58 N HN 0.294 nan 8.380 nan 0.000 0.496 59 W N 0.116 121.551 121.300 0.224 0.000 2.915 59 W HA 0.534 5.194 4.660 0.000 0.000 0.337 59 W C -0.723 175.962 176.519 0.276 0.000 1.102 59 W CA -0.565 56.886 57.345 0.178 0.000 1.224 59 W CB 0.756 30.220 29.460 0.007 0.000 1.416 59 W HN 0.350 nan 8.180 nan 0.000 0.503 60 N N 0.801 119.750 118.700 0.415 0.000 2.380 60 N HA 0.753 5.493 4.740 0.000 0.000 0.290 60 N C -1.806 173.892 175.510 0.313 0.000 1.236 60 N CA -0.764 52.542 53.050 0.427 0.000 0.780 60 N CB 1.711 40.347 38.487 0.249 0.000 1.438 60 N HN 0.116 nan 8.380 nan 0.000 0.491 61 F N 0.071 120.156 119.950 0.225 0.000 2.547 61 F HA 0.437 4.964 4.527 0.000 0.000 0.316 61 F C -0.556 175.418 175.800 0.290 0.000 1.121 61 F CA -0.766 57.415 58.000 0.302 0.000 0.911 61 F CB 1.750 40.819 39.000 0.116 0.000 1.179 61 F HN 0.331 nan 8.300 nan 0.000 0.443 62 D N 3.809 124.525 120.400 0.527 0.000 2.881 62 D HA 0.160 4.800 4.640 0.000 0.000 0.238 62 D C -1.790 174.530 176.300 0.034 0.000 1.368 62 D CA 0.135 54.264 54.000 0.214 0.000 0.871 62 D CB 0.222 41.035 40.800 0.020 0.000 1.516 62 D HN 0.165 nan 8.370 nan 0.000 0.544 63 F N 0.208 120.194 119.950 0.059 0.000 2.561 63 F HA 0.653 5.180 4.527 0.000 0.000 0.321 63 F C 1.310 177.126 175.800 0.026 0.000 1.065 63 F CA -0.614 57.409 58.000 0.038 0.000 0.934 63 F CB 1.812 40.857 39.000 0.076 0.000 1.215 63 F HN 0.075 nan 8.300 nan 0.000 0.471 64 G N 1.464 110.356 108.800 0.153 0.000 2.572 64 G HA2 0.478 4.438 3.960 0.000 0.000 0.261 64 G HA3 0.478 4.438 3.960 0.000 0.000 0.261 64 G C 0.035 175.008 174.900 0.122 0.000 1.197 64 G CA -0.509 44.651 45.100 0.100 0.000 0.870 64 G HN 0.569 nan 8.290 nan 0.000 0.548 65 L N -0.938 120.340 121.223 0.093 0.000 2.776 65 L HA 0.455 4.795 4.340 0.000 0.000 0.165 65 L C 0.392 177.344 176.870 0.136 0.000 1.145 65 L CA -0.506 54.392 54.840 0.098 0.000 1.230 65 L CB 0.096 42.202 42.059 0.078 0.000 2.044 65 L HN 0.200 nan 8.230 nan 0.000 0.484 66 L N -0.529 120.793 121.223 0.164 0.000 2.386 66 L HA 0.397 4.737 4.340 0.000 0.000 0.271 66 L C 0.070 177.077 176.870 0.227 0.000 0.993 66 L CA -0.761 54.214 54.840 0.224 0.000 0.819 66 L CB 1.736 43.964 42.059 0.281 0.000 1.294 66 L HN 0.540 nan 8.230 nan 0.000 0.414 67 G N 0.187 109.162 108.800 0.292 0.000 2.428 67 G HA2 0.137 4.097 3.960 0.000 0.000 0.290 67 G HA3 0.137 4.097 3.960 0.000 0.000 0.290 67 G C 0.954 175.864 174.900 0.017 0.000 0.996 67 G CA 0.036 45.215 45.100 0.131 0.000 1.406 67 G HN 0.780 nan 8.290 nan 0.000 0.445 68 T N 0.032 114.587 114.554 0.001 0.000 3.252 68 T HA 0.034 4.384 4.350 0.000 0.000 0.250 68 T C 1.823 176.297 174.700 -0.376 0.000 1.123 68 T CA 0.675 62.734 62.100 -0.068 0.000 1.006 68 T CB 0.139 69.065 68.868 0.098 0.000 0.992 68 T HN 0.262 nan 8.240 nan 0.000 0.547 69 T N 2.181 116.548 114.554 -0.312 0.000 2.673 69 T HA 0.248 4.598 4.350 0.000 0.000 0.248 69 T C 0.961 175.407 174.700 -0.424 0.000 1.080 69 T CA -0.064 61.853 62.100 -0.305 0.000 1.203 69 T CB -0.411 68.348 68.868 -0.181 0.000 0.893 69 T HN 0.313 nan 8.240 nan 0.000 0.404 70 L N 1.425 122.416 121.223 -0.387 0.000 2.637 70 L HA -0.125 4.215 4.340 0.000 0.000 0.323 70 L C 1.505 178.157 176.870 -0.363 0.000 1.289 70 L CA -0.197 54.434 54.840 -0.349 0.000 0.847 70 L CB 0.071 41.908 42.059 -0.370 0.000 1.070 70 L HN 0.237 nan 8.230 nan 0.000 0.548 71 L N 1.895 122.996 121.223 -0.203 0.000 2.194 71 L HA 0.139 4.479 4.340 0.000 0.000 0.197 71 L C 0.886 177.726 176.870 -0.049 0.000 1.106 71 L CA 1.339 56.116 54.840 -0.105 0.000 0.785 71 L CB -0.152 41.868 42.059 -0.065 0.000 0.960 71 L HN 0.652 nan 8.230 nan 0.000 0.465 72 N N -1.312 117.352 118.700 -0.059 0.000 2.566 72 N HA 0.529 5.269 4.740 0.000 0.000 0.299 72 N C -1.289 174.177 175.510 -0.074 0.000 1.277 72 N CA -0.432 52.599 53.050 -0.031 0.000 0.965 72 N CB 0.485 38.959 38.487 -0.020 0.000 1.142 72 N HN 0.023 nan 8.380 nan 0.000 0.596 73 L N 0.813 122.017 121.223 -0.031 0.000 2.333 73 L HA 0.422 4.762 4.340 0.000 0.000 0.280 73 L C -0.769 176.115 176.870 0.023 0.000 1.004 73 L CA -1.049 53.777 54.840 -0.023 0.000 0.820 73 L CB 1.325 43.431 42.059 0.079 0.000 1.247 73 L HN 0.617 nan 8.230 nan 0.000 0.416 74 D N 2.678 123.099 120.400 0.035 0.000 2.181 74 D HA 0.298 4.938 4.640 0.000 0.000 0.248 74 D C 0.833 177.189 176.300 0.093 0.000 1.020 74 D CA -0.340 53.690 54.000 0.049 0.000 0.891 74 D CB 2.250 43.067 40.800 0.027 0.000 1.187 74 D HN 0.519 nan 8.370 nan 0.000 0.443 75 A N 3.573 126.429 122.820 0.061 0.000 1.906 75 A HA -0.420 3.900 4.320 0.000 0.000 0.222 75 A C 1.957 179.580 177.584 0.065 0.000 1.282 75 A CA 2.753 54.822 52.037 0.054 0.000 0.675 75 A CB -1.451 17.568 19.000 0.032 0.000 0.838 75 A HN 0.826 nan 8.150 nan 0.000 0.469 76 N N -1.829 116.911 118.700 0.066 0.000 2.132 76 N HA -0.258 4.482 4.740 0.000 0.000 0.191 76 N C 1.550 177.118 175.510 0.096 0.000 1.015 76 N CA 2.264 55.353 53.050 0.065 0.000 0.864 76 N CB -0.472 38.052 38.487 0.061 0.000 1.006 76 N HN 0.582 nan 8.380 nan 0.000 0.430 77 Y N 0.558 120.856 120.300 -0.003 0.000 2.128 77 Y HA -0.196 4.354 4.550 0.000 0.000 0.284 77 Y C 2.114 178.010 175.900 -0.005 0.000 1.154 77 Y CA 1.674 59.773 58.100 -0.003 0.000 1.149 77 Y CB -0.661 37.797 38.460 -0.003 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.426 120.337 119.914 -0.006 0.000 2.214 78 V HA -0.323 3.797 4.120 0.000 0.000 0.245 78 V C 2.383 178.406 176.094 -0.119 0.000 1.047 78 V CA 2.271 64.510 62.300 -0.101 0.000 0.998 78 V CB -0.944 30.871 31.823 -0.014 0.000 0.633 78 V HN 0.293 nan 8.190 nan 0.000 0.446 79 E N 0.921 121.090 120.200 -0.052 0.000 2.169 79 E HA -0.267 4.083 4.350 0.000 0.000 0.202 79 E C 2.356 178.927 176.600 -0.049 0.000 1.016 79 E CA 2.356 58.734 56.400 -0.037 0.000 0.817 79 E CB -0.785 28.908 29.700 -0.011 0.000 0.736 79 E HN 0.883 nan 8.360 nan 0.000 0.462 80 T N -1.989 112.522 114.554 -0.072 0.000 3.035 80 T HA 0.192 4.542 4.350 0.000 0.000 0.268 80 T C 1.847 176.492 174.700 -0.093 0.000 1.109 80 T CA 0.982 63.043 62.100 -0.064 0.000 1.119 80 T CB 0.138 68.973 68.868 -0.054 0.000 0.900 80 T HN 0.169 nan 8.240 nan 0.000 0.503 81 A N 1.906 124.619 122.820 -0.178 0.000 1.887 81 A HA 0.282 4.602 4.320 0.000 0.000 0.210 81 A C 2.510 180.031 177.584 -0.106 0.000 1.221 81 A CA 0.406 52.324 52.037 -0.198 0.000 0.635 81 A CB -0.479 18.294 19.000 -0.380 0.000 0.881 81 A HN 0.358 nan 8.150 nan 0.000 0.456 82 R N 0.215 120.657 120.500 -0.098 0.000 2.133 82 R HA -0.186 4.154 4.340 0.000 0.000 0.247 82 R C 2.132 178.442 176.300 0.016 0.000 1.151 82 R CA 1.523 57.596 56.100 -0.046 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 -0.020 118.696 118.700 0.027 0.000 2.223 83 N HA -0.129 4.611 4.740 0.000 0.000 0.185 83 N C 1.038 176.641 175.510 0.155 0.000 1.016 83 N CA 1.665 54.761 53.050 0.076 0.000 0.863 83 N CB 0.066 38.584 38.487 0.052 0.000 0.983 83 N HN 0.140 nan 8.380 nan 0.000 0.429 84 T N 1.085 115.733 114.554 0.156 0.000 2.942 84 T HA 0.146 4.496 4.350 0.000 0.000 0.265 84 T C 2.055 176.872 174.700 0.195 0.000 1.062 84 T CA 0.309 62.559 62.100 0.250 0.000 1.139 84 T CB 0.208 69.208 68.868 0.220 0.000 0.883 84 T HN 0.190 nan 8.240 nan 0.000 0.468 85 I N 1.584 122.209 120.570 0.092 0.000 2.142 85 I HA -0.168 4.002 4.170 0.000 0.000 0.240 85 I C 2.256 178.490 176.117 0.195 0.000 1.078 85 I CA 1.181 62.525 61.300 0.074 0.000 1.343 85 I CB -0.441 37.550 38.000 -0.014 0.000 1.046 85 I HN 0.125 nan 8.210 nan 0.000 0.405 86 D N 0.193 120.696 120.400 0.171 0.000 2.239 86 D HA -0.256 4.384 4.640 0.000 0.000 0.202 86 D C 1.864 178.327 176.300 0.271 0.000 0.993 86 D CA 1.514 55.625 54.000 0.184 0.000 0.874 86 D CB -0.224 40.666 40.800 0.151 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.206 120.216 120.300 0.204 0.000 2.337 87 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 87 Y C 1.785 177.732 175.900 0.079 0.000 1.123 87 Y CA 0.784 58.980 58.100 0.161 0.000 1.201 87 Y CB -0.259 38.286 38.460 0.143 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.241 118.687 119.950 -0.036 0.000 2.234 88 F HA -0.115 4.412 4.527 0.000 0.000 0.296 88 F C 2.271 178.055 175.800 -0.027 0.000 1.089 88 F CA 1.139 59.092 58.000 -0.078 0.000 1.343 88 F CB -1.043 37.940 39.000 -0.028 0.000 1.040 88 F HN -0.176 nan 8.300 nan 0.000 0.498 89 V N 0.205 120.225 119.914 0.176 0.000 2.214 89 V HA -0.349 3.771 4.120 0.000 0.000 0.244 89 V C 2.094 178.187 176.094 -0.001 0.000 1.045 89 V CA 2.285 64.629 62.300 0.074 0.000 0.993 89 V CB -0.936 30.931 31.823 0.075 0.000 0.633 89 V HN 0.201 nan 8.190 nan 0.000 0.449 90 D N -0.844 119.574 120.400 0.029 0.000 2.322 90 D HA -0.234 4.406 4.640 0.000 0.000 0.210 90 D C 1.626 177.849 176.300 -0.128 0.000 0.983 90 D CA 1.205 55.225 54.000 0.033 0.000 0.902 90 D CB -0.139 40.752 40.800 0.153 0.000 0.905 90 D HN 0.441 nan 8.370 nan 0.000 0.483 91 F N 0.071 119.694 119.950 -0.546 0.000 2.092 91 F HA -0.044 4.483 4.527 0.000 0.000 0.286 91 F C 2.231 177.611 175.800 -0.699 0.000 1.116 91 F CA 0.931 58.264 58.000 -1.112 0.000 1.185 91 F CB -0.832 37.463 39.000 -1.174 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.101 120.666 119.914 -0.581 0.000 2.277 92 V HA -0.400 3.720 4.120 0.000 0.000 0.253 92 V C 2.168 178.013 176.094 -0.416 0.000 1.067 92 V CA 2.386 64.371 62.300 -0.526 0.000 1.047 92 V CB -1.111 30.597 31.823 -0.192 0.000 0.649 92 V HN 0.440 nan 8.190 nan 0.000 0.447 93 D N 0.416 120.657 120.400 -0.265 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.056 178.239 176.300 -0.194 0.000 1.000 93 D CA 1.892 55.798 54.000 -0.157 0.000 0.839 93 D CB -0.338 40.422 40.800 -0.067 0.000 0.955 93 D HN 0.389 nan 8.370 nan 0.000 0.446 94 N N -0.544 118.009 118.700 -0.245 0.000 2.289 94 N HA -0.117 4.623 4.740 0.000 0.000 0.184 94 N C 1.856 177.189 175.510 -0.295 0.000 1.016 94 N CA 0.743 53.680 53.050 -0.188 0.000 0.872 94 N CB 0.121 38.619 38.487 0.018 0.000 0.973 94 N HN 0.177 nan 8.380 nan 0.000 0.433 95 V N 0.552 120.144 119.914 -0.537 0.000 2.283 95 V HA -0.201 3.919 4.120 0.000 0.000 0.243 95 V C 2.602 178.540 176.094 -0.260 0.000 1.039 95 V CA 1.034 63.043 62.300 -0.486 0.000 1.016 95 V CB -0.712 30.671 31.823 -0.733 0.000 0.650 95 V HN 0.319 nan 8.190 nan 0.000 0.449 96 C N 0.338 119.499 119.300 -0.231 0.000 2.396 96 C HA -0.276 4.184 4.460 0.000 0.000 0.281 96 C C 2.977 177.920 174.990 -0.079 0.000 1.208 96 C CA 1.915 60.858 59.018 -0.125 0.000 1.754 96 C CB -1.029 26.652 27.740 -0.098 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.388 119.941 119.600 -0.078 0.000 2.116 97 M HA -0.246 4.234 4.480 0.000 0.000 0.255 97 M C 1.749 178.013 176.300 -0.059 0.000 1.075 97 M CA 2.382 57.651 55.300 -0.051 0.000 1.087 97 M CB -1.032 31.517 32.600 -0.085 0.000 1.340 97 M HN 0.452 nan 8.290 nan 0.000 0.402 98 D N 0.171 120.520 120.400 -0.086 0.000 2.178 98 D HA -0.188 4.452 4.640 0.000 0.000 0.201 98 D C 1.782 178.071 176.300 -0.018 0.000 0.980 98 D CA 1.231 55.197 54.000 -0.057 0.000 0.842 98 D CB 0.086 40.855 40.800 -0.052 0.000 0.948 98 D HN 0.346 nan 8.370 nan 0.000 0.472 99 E N -1.120 119.069 120.200 -0.018 0.000 2.474 99 E HA 0.166 4.516 4.350 0.000 0.000 0.195 99 E C 1.238 177.870 176.600 0.052 0.000 1.039 99 E CA 0.106 56.514 56.400 0.013 0.000 0.881 99 E CB -0.030 29.666 29.700 -0.006 0.000 0.970 99 E HN 0.264 nan 8.360 nan 0.000 0.486 100 M N 0.150 119.781 119.600 0.052 0.000 2.505 100 M HA 0.086 4.566 4.480 0.000 0.000 0.230 100 M C 0.872 177.246 176.300 0.123 0.000 1.153 100 M CA 0.075 55.432 55.300 0.096 0.000 0.997 100 M CB 0.811 33.456 32.600 0.076 0.000 1.606 100 M HN 0.186 nan 8.290 nan 0.000 0.481 101 V N -3.457 116.522 119.914 0.108 0.000 3.371 101 V HA 0.285 4.405 4.120 0.000 0.000 0.246 101 V C 0.711 176.883 176.094 0.130 0.000 1.303 101 V CA -0.359 62.016 62.300 0.125 0.000 1.156 101 V CB -0.080 31.797 31.823 0.090 0.000 0.929 101 V HN 0.198 nan 8.190 nan 0.000 0.459 102 R N 2.674 123.232 120.500 0.098 0.000 2.438 102 R HA 0.537 4.877 4.340 0.000 0.000 0.287 102 R C -0.253 176.096 176.300 0.081 0.000 1.077 102 R CA 0.148 56.294 56.100 0.077 0.000 1.034 102 R CB 0.526 30.856 30.300 0.050 0.000 0.993 102 R HN 0.706 nan 8.270 nan 0.000 0.459 103 E N 0.632 120.855 120.200 0.039 0.000 2.339 103 E HA 0.567 4.917 4.350 0.000 0.000 0.262 103 E C -1.000 175.570 176.600 -0.048 0.000 0.934 103 E CA -1.130 55.248 56.400 -0.037 0.000 0.802 103 E CB 2.182 31.808 29.700 -0.124 0.000 1.275 103 E HN 0.352 nan 8.360 nan 0.000 0.427 104 S N -0.071 115.577 115.700 -0.086 0.000 2.584 104 S HA 0.043 4.513 4.470 0.000 0.000 0.280 104 S C -0.059 174.495 174.600 -0.077 0.000 1.162 104 S CA -0.485 57.680 58.200 -0.059 0.000 0.951 104 S CB 1.432 64.617 63.200 -0.025 0.000 1.108 104 S HN 0.544 nan 8.310 nan 0.000 0.464 105 Q N 3.495 123.254 119.800 -0.068 0.000 1.941 105 Q HA -0.095 4.245 4.340 0.000 0.000 0.201 105 Q C 2.291 178.261 176.000 -0.051 0.000 0.982 105 Q CA 1.601 57.364 55.803 -0.066 0.000 0.839 105 Q CB -0.366 28.340 28.738 -0.052 0.000 0.904 105 Q HN 0.829 nan 8.270 nan 0.000 0.427 106 R N 0.983 121.461 120.500 -0.036 0.000 2.196 106 R HA -0.122 4.218 4.340 0.000 0.000 0.227 106 R C 0.580 176.863 176.300 -0.027 0.000 1.108 106 R CA 1.261 57.344 56.100 -0.028 0.000 0.884 106 R CB -1.306 28.982 30.300 -0.020 0.000 0.839 106 R HN 0.125 nan 8.270 nan 0.000 0.431 107 N N 1.134 119.822 118.700 -0.020 0.000 2.936 107 N HA 0.223 4.963 4.740 0.000 0.000 0.243 107 N C -0.043 175.463 175.510 -0.007 0.000 1.149 107 N CA 0.192 53.235 53.050 -0.011 0.000 0.914 107 N CB 1.206 39.694 38.487 0.001 0.000 1.179 107 N HN 0.549 nan 8.380 nan 0.000 0.502 108 G N 0.630 109.418 108.800 -0.021 0.000 3.088 108 G HA2 -0.065 3.895 3.960 0.000 0.000 0.212 108 G HA3 -0.065 3.895 3.960 0.000 0.000 0.212 108 G C 1.283 176.198 174.900 0.024 0.000 1.173 108 G CA 0.036 45.123 45.100 -0.022 0.000 0.779 108 G HN 0.464 nan 8.290 nan 0.000 0.540 109 I N 0.728 121.319 120.570 0.036 0.000 2.556 109 I HA 0.508 4.678 4.170 0.000 0.000 0.251 109 I C 1.719 177.936 176.117 0.166 0.000 1.105 109 I CA 0.122 61.469 61.300 0.078 0.000 1.436 109 I CB -0.185 37.821 38.000 0.010 0.000 1.139 109 I HN 0.063 nan 8.210 nan 0.000 0.438 110 A N 1.493 124.385 122.820 0.120 0.000 2.346 110 A HA 0.452 4.772 4.320 0.000 0.000 0.255 110 A C -2.252 175.402 177.584 0.116 0.000 1.113 110 A CA -0.815 51.306 52.037 0.139 0.000 0.798 110 A CB -1.276 17.775 19.000 0.085 0.000 1.073 110 A HN 0.249 nan 8.150 nan 0.000 0.502 111 P HA 0.101 nan 4.420 nan 0.000 0.268 111 P C 0.083 177.404 177.300 0.035 0.000 1.208 111 P CA 0.086 63.217 63.100 0.051 0.000 0.777 111 P CB 0.524 32.236 31.700 0.020 0.000 0.875 112 Q N 0.113 119.929 119.800 0.027 0.000 2.652 112 Q HA 0.075 4.415 4.340 0.000 0.000 0.211 112 Q C 0.577 176.583 176.000 0.009 0.000 0.858 112 Q CA 0.547 56.362 55.803 0.021 0.000 0.895 112 Q CB -1.126 27.631 28.738 0.030 0.000 1.194 112 Q HN 0.605 nan 8.270 nan 0.000 0.645 113 S N 2.255 117.960 115.700 0.008 0.000 2.558 113 S HA -0.030 4.440 4.470 0.000 0.000 0.287 113 S C 0.531 175.129 174.600 -0.004 0.000 1.321 113 S CA -0.056 58.147 58.200 0.005 0.000 1.048 113 S CB 0.576 63.778 63.200 0.003 0.000 0.844 113 S HN 0.066 nan 8.310 nan 0.000 0.512 114 D N 2.332 122.733 120.400 0.001 0.000 2.221 114 D HA -0.060 4.580 4.640 0.000 0.000 0.204 114 D C 1.979 178.261 176.300 -0.029 0.000 0.982 114 D CA 1.449 55.439 54.000 -0.017 0.000 0.857 114 D CB -0.481 40.319 40.800 -0.001 0.000 0.934 114 D HN 0.604 nan 8.370 nan 0.000 0.475 115 S N 0.499 116.217 115.700 0.029 0.000 2.338 115 S HA -0.120 4.350 4.470 0.000 0.000 0.218 115 S C 1.833 176.464 174.600 0.050 0.000 1.032 115 S CA 0.484 58.750 58.200 0.109 0.000 0.999 115 S CB -0.302 62.971 63.200 0.121 0.000 0.905 115 S HN 0.171 nan 8.310 nan 0.000 0.439 116 L N 2.029 123.250 121.223 -0.004 0.000 2.072 116 L HA 0.126 4.466 4.340 0.000 0.000 0.205 116 L C 2.232 179.053 176.870 -0.081 0.000 1.079 116 L CA 1.616 56.432 54.840 -0.040 0.000 0.752 116 L CB -0.770 41.263 42.059 -0.043 0.000 0.906 116 L HN 0.051 nan 8.230 nan 0.000 0.436 117 R N 0.392 120.851 120.500 -0.068 0.000 2.153 117 R HA -0.261 4.079 4.340 0.000 0.000 0.252 117 R C 2.356 178.573 176.300 -0.139 0.000 1.158 117 R CA 2.113 58.166 56.100 -0.077 0.000 0.975 117 R CB -0.508 29.759 30.300 -0.054 0.000 0.871 117 R HN 0.464 nan 8.270 nan 0.000 0.450 118 K N -0.385 119.892 120.400 -0.204 0.000 2.217 118 K HA -0.038 4.282 4.320 0.000 0.000 0.202 118 K C 1.778 178.035 176.600 -0.571 0.000 1.051 118 K CA 1.088 57.169 56.287 -0.342 0.000 0.952 118 K CB 0.022 32.252 32.500 -0.450 0.000 0.736 118 K HN 0.226 nan 8.250 nan 0.000 0.453 119 L N 0.474 121.423 121.223 -0.456 0.000 2.109 119 L HA -0.106 4.234 4.340 0.000 0.000 0.207 119 L C 2.274 178.939 176.870 -0.342 0.000 1.086 119 L CA 1.141 55.650 54.840 -0.550 0.000 0.760 119 L CB -0.508 41.421 42.059 -0.217 0.000 0.910 119 L HN 0.211 nan 8.230 nan 0.000 0.437 120 S N 0.194 115.785 115.700 -0.183 0.000 2.537 120 S HA -0.044 4.426 4.470 0.000 0.000 0.240 120 S C 1.318 175.887 174.600 -0.051 0.000 0.981 120 S CA 0.240 58.396 58.200 -0.073 0.000 0.948 120 S CB -1.303 61.878 63.200 -0.032 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.531 121 G N 1.217 109.943 108.800 -0.124 0.000 2.562 121 G HA2 0.302 4.262 3.960 0.000 0.000 0.233 121 G HA3 0.302 4.262 3.960 0.000 0.000 0.233 121 G C 0.624 175.595 174.900 0.119 0.000 1.266 121 G CA -0.094 45.000 45.100 -0.010 0.000 0.852 121 G HN 0.269 nan 8.290 nan 0.000 0.581 122 I N 0.671 121.320 120.570 0.131 0.000 2.252 122 I HA -0.116 4.054 4.170 0.000 0.000 0.245 122 I C 2.757 178.983 176.117 0.183 0.000 1.102 122 I CA 1.710 63.090 61.300 0.133 0.000 1.385 122 I CB -0.219 37.833 38.000 0.087 0.000 1.064 122 I HN 0.731 nan 8.210 nan 0.000 0.414 123 K N -0.578 119.952 120.400 0.217 0.000 2.520 123 K HA -0.172 4.148 4.320 0.000 0.000 0.197 123 K C 1.231 177.866 176.600 0.058 0.000 1.044 123 K CA 1.606 57.965 56.287 0.118 0.000 0.938 123 K CB -0.635 31.889 32.500 0.040 0.000 0.767 123 K HN 0.323 nan 8.250 nan 0.000 0.481 124 F N 0.973 120.932 119.950 0.015 0.000 2.717 124 F HA 0.251 4.778 4.527 0.000 0.000 0.297 124 F C 1.883 177.696 175.800 0.022 0.000 1.113 124 F CA -0.385 57.624 58.000 0.016 0.000 1.319 124 F CB 0.073 39.089 39.000 0.028 0.000 1.097 124 F HN -0.151 nan 8.300 nan 0.000 0.595 125 K N 1.337 121.872 120.400 0.225 0.000 2.444 125 K HA -0.129 4.191 4.320 0.000 0.000 0.200 125 K C 1.293 177.958 176.600 0.108 0.000 1.045 125 K CA 0.925 57.298 56.287 0.145 0.000 0.934 125 K CB -0.284 32.285 32.500 0.115 0.000 0.756 125 K HN 0.074 nan 8.250 nan 0.000 0.477 126 R N 0.149 120.698 120.500 0.081 0.000 2.858 126 R HA 0.046 4.386 4.340 0.000 0.000 0.228 126 R C 0.398 176.723 176.300 0.041 0.000 1.471 126 R CA 0.427 56.554 56.100 0.044 0.000 1.342 126 R CB -0.160 30.141 30.300 0.002 0.000 1.152 126 R HN 0.340 nan 8.270 nan 0.000 0.521 127 I N -2.519 118.096 120.570 0.074 0.000 4.779 127 I HA 0.023 4.193 4.170 0.000 0.000 0.339 127 I C 0.331 176.515 176.117 0.111 0.000 1.293 127 I CA -0.547 60.790 61.300 0.061 0.000 1.324 127 I CB 0.126 38.158 38.000 0.052 0.000 1.424 127 I HN -0.001 nan 8.210 nan 0.000 0.489 128 N N 2.871 121.659 118.700 0.148 0.000 2.283 128 N HA 0.072 4.812 4.740 0.000 0.000 0.236 128 N C -0.783 174.918 175.510 0.320 0.000 1.252 128 N CA 1.010 54.185 53.050 0.209 0.000 0.856 128 N CB 0.389 38.977 38.487 0.169 0.000 1.099 128 N HN 0.179 nan 8.380 nan 0.000 0.444 129 F N 0.876 120.893 119.950 0.112 0.000 2.780 129 F HA 0.149 4.676 4.527 0.000 0.000 0.320 129 F C -1.358 174.527 175.800 0.142 0.000 1.118 129 F CA -1.026 57.030 58.000 0.094 0.000 0.964 129 F CB 0.270 39.300 39.000 0.050 0.000 1.249 129 F HN 0.556 nan 8.300 nan 0.000 0.455 130 D N 3.845 123.830 120.400 -0.690 0.000 3.218 130 D HA -0.269 4.371 4.640 0.000 0.000 0.213 130 D C -0.547 175.791 176.300 0.064 0.000 1.192 130 D CA 1.311 54.990 54.000 -0.534 0.000 0.940 130 D CB -0.501 39.683 40.800 -1.026 0.000 0.841 130 D HN 0.750 nan 8.370 nan 0.000 0.391 131 N N 0.871 119.622 118.700 0.086 0.000 3.209 131 N HA 0.079 4.819 4.740 0.000 0.000 0.309 131 N C 0.911 176.397 175.510 -0.040 0.000 1.384 131 N CA 0.136 53.215 53.050 0.048 0.000 1.173 131 N CB 0.424 38.862 38.487 -0.082 0.000 1.460 131 N HN 0.267 nan 8.380 nan 0.000 0.534 132 S N -1.349 114.377 115.700 0.043 0.000 2.575 132 S HA -0.012 4.458 4.470 0.000 0.000 0.215 132 S C 0.910 175.527 174.600 0.028 0.000 0.966 132 S CA -0.535 57.670 58.200 0.009 0.000 0.911 132 S CB 0.324 63.527 63.200 0.005 0.000 0.780 132 S HN 0.163 nan 8.310 nan 0.000 0.514 133 S N 2.184 117.922 115.700 0.064 0.000 2.437 133 S HA 0.133 4.603 4.470 0.000 0.000 0.304 133 S C 1.135 175.761 174.600 0.044 0.000 1.167 133 S CA -0.355 57.901 58.200 0.094 0.000 1.106 133 S CB -0.148 63.191 63.200 0.231 0.000 1.099 133 S HN 0.589 nan 8.310 nan 0.000 0.524 134 E N 3.746 123.982 120.200 0.060 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.502 177.100 176.600 -0.003 0.000 1.125 134 E CA 2.386 58.801 56.400 0.026 0.000 1.067 134 E CB -0.271 29.481 29.700 0.087 0.000 0.903 134 E HN 0.941 nan 8.360 nan 0.000 0.466 135 Y N -0.494 119.802 120.300 -0.008 0.000 2.184 135 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 135 Y C 2.217 178.149 175.900 0.054 0.000 1.129 135 Y CA 1.230 59.381 58.100 0.084 0.000 1.144 135 Y CB -0.392 38.173 38.460 0.175 0.000 0.995 135 Y HN 0.209 nan 8.280 nan 0.000 0.513 136 I N 0.294 120.893 120.570 0.050 0.000 2.315 136 I HA -0.225 3.945 4.170 0.000 0.000 0.248 136 I C 2.286 178.376 176.117 -0.046 0.000 1.117 136 I CA 1.496 62.739 61.300 -0.095 0.000 1.404 136 I CB -0.608 37.006 38.000 -0.644 0.000 1.071 136 I HN 0.264 nan 8.210 nan 0.000 0.419 137 E N 0.378 120.511 120.200 -0.113 0.000 2.086 137 E HA -0.292 4.058 4.350 0.000 0.000 0.200 137 E C 1.720 178.263 176.600 -0.095 0.000 1.012 137 E CA 1.704 58.041 56.400 -0.104 0.000 0.812 137 E CB -0.149 29.480 29.700 -0.120 0.000 0.743 137 E HN 0.585 nan 8.360 nan 0.000 0.453 138 N N -0.117 118.487 118.700 -0.160 0.000 2.409 138 N HA -0.121 4.619 4.740 0.000 0.000 0.179 138 N C 1.453 176.936 175.510 -0.044 0.000 1.032 138 N CA 0.518 53.435 53.050 -0.223 0.000 0.898 138 N CB -0.258 37.855 38.487 -0.623 0.000 0.971 138 N HN 0.439 nan 8.380 nan 0.000 0.441 139 W N 2.856 124.108 121.300 -0.079 0.000 2.381 139 W HA -0.055 4.605 4.660 0.000 0.000 0.301 139 W C 1.436 177.941 176.519 -0.022 0.000 1.205 139 W CA 0.925 58.267 57.345 -0.005 0.000 1.285 139 W CB -0.453 29.020 29.460 0.022 0.000 1.133 139 W HN 0.032 nan 8.180 nan 0.000 0.521 140 N N 1.063 119.910 118.700 0.244 0.000 2.028 140 N HA -0.194 4.546 4.740 0.000 0.000 0.194 140 N C 2.007 177.507 175.510 -0.017 0.000 1.050 140 N CA 2.243 55.380 53.050 0.145 0.000 0.848 140 N CB -1.135 37.419 38.487 0.113 0.000 1.038 140 N HN 0.211 nan 8.380 nan 0.000 0.423 141 L N 1.379 122.579 121.223 -0.040 0.000 2.283 141 L HA -0.209 4.131 4.340 0.000 0.000 0.217 141 L C 2.510 179.323 176.870 -0.095 0.000 1.104 141 L CA 1.139 55.939 54.840 -0.067 0.000 0.772 141 L CB -0.411 41.599 42.059 -0.083 0.000 0.899 141 L HN 0.337 nan 8.230 nan 0.000 0.439 142 Q N 0.002 119.714 119.800 -0.147 0.000 2.250 142 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 142 Q C 1.781 177.660 176.000 -0.201 0.000 0.941 142 Q CA 0.745 56.437 55.803 -0.185 0.000 0.872 142 Q CB 0.076 28.663 28.738 -0.251 0.000 0.965 142 Q HN 0.494 nan 8.270 nan 0.000 0.480 143 N N 1.317 119.888 118.700 -0.214 0.000 2.106 143 N HA -0.086 4.654 4.740 0.000 0.000 0.188 143 N C 1.338 176.802 175.510 -0.077 0.000 1.029 143 N CA 0.975 53.936 53.050 -0.148 0.000 0.848 143 N CB -0.043 38.403 38.487 -0.067 0.000 1.007 143 N HN 0.256 nan 8.380 nan 0.000 0.423 144 R N 0.826 121.292 120.500 -0.056 0.000 2.323 144 R HA 0.185 4.525 4.340 0.000 0.000 0.198 144 R C -0.185 176.088 176.300 -0.045 0.000 0.988 144 R CA -0.065 56.014 56.100 -0.036 0.000 1.041 144 R CB 0.073 30.359 30.300 -0.023 0.000 0.926 144 R HN 0.136 nan 8.270 nan 0.000 0.476 145 R N 1.414 121.874 120.500 -0.065 0.000 2.992 145 R HA -0.216 4.124 4.340 0.000 0.000 0.263 145 R C -0.674 175.595 176.300 -0.051 0.000 0.902 145 R CA 0.697 56.760 56.100 -0.063 0.000 0.667 145 R CB -1.370 28.898 30.300 -0.052 0.000 1.504 145 R HN 0.442 nan 8.270 nan 0.000 0.489 146 Q N -0.104 119.663 119.800 -0.056 0.000 2.687 146 Q HA 0.386 4.726 4.340 0.000 0.000 0.305 146 Q C -0.478 175.492 176.000 -0.050 0.000 1.006 146 Q CA -1.174 54.601 55.803 -0.047 0.000 0.763 146 Q CB 2.111 30.823 28.738 -0.043 0.000 1.506 146 Q HN 0.242 nan 8.270 nan 0.000 0.459 147 R N 1.670 122.145 120.500 -0.042 0.000 2.345 147 R HA 0.066 4.406 4.340 0.000 0.000 0.331 147 R C 0.348 176.615 176.300 -0.054 0.000 1.067 147 R CA 0.359 56.435 56.100 -0.039 0.000 0.962 147 R CB 0.079 30.361 30.300 -0.029 0.000 0.987 147 R HN 0.691 nan 8.270 nan 0.000 0.451 148 T N 0.732 115.253 114.554 -0.055 0.000 4.022 148 T HA 0.567 4.917 4.350 0.000 0.000 0.347 148 T C 0.699 175.340 174.700 -0.097 0.000 1.227 148 T CA -0.017 62.023 62.100 -0.099 0.000 0.898 148 T CB 0.453 69.283 68.868 -0.063 0.000 2.033 148 T HN 0.621 nan 8.240 nan 0.000 0.525 149 G N -0.067 108.658 108.800 -0.126 0.000 2.760 149 G HA2 0.362 4.322 3.960 0.000 0.000 0.540 149 G HA3 0.362 4.322 3.960 0.000 0.000 0.540 149 G C -1.248 173.554 174.900 -0.162 0.000 1.476 149 G CA -1.093 44.002 45.100 -0.009 0.000 0.949 149 G HN 0.577 nan 8.290 nan 0.000 0.633 150 F N 0.144 120.177 119.950 0.140 0.000 2.639 150 F HA 0.882 5.409 4.527 0.000 0.000 0.339 150 F C 0.740 176.679 175.800 0.233 0.000 1.071 150 F CA -1.070 57.004 58.000 0.123 0.000 0.994 150 F CB 2.070 41.137 39.000 0.112 0.000 1.341 150 F HN 0.395 nan 8.300 nan 0.000 0.498 151 T N 1.801 116.456 114.554 0.168 0.000 2.807 151 T HA 0.695 5.045 4.350 0.000 0.000 0.279 151 T C -1.500 173.162 174.700 -0.063 0.000 0.993 151 T CA -0.355 61.850 62.100 0.174 0.000 0.970 151 T CB 0.489 69.402 68.868 0.076 0.000 0.950 151 T HN 0.211 nan 8.240 nan 0.000 0.441 152 F N 1.473 121.499 119.950 0.126 0.000 2.578 152 F HA 0.443 4.970 4.527 0.000 0.000 0.311 152 F C -0.064 175.817 175.800 0.136 0.000 1.094 152 F CA -1.275 56.792 58.000 0.113 0.000 0.923 152 F CB 1.372 40.413 39.000 0.068 0.000 1.230 152 F HN 0.544 nan 8.300 nan 0.000 0.450 153 H N 2.462 121.644 119.070 0.186 0.000 2.467 153 H HA 0.399 4.955 4.556 0.000 0.000 0.326 153 H C -0.291 175.106 175.328 0.114 0.000 1.094 153 H CA -1.211 54.907 56.048 0.117 0.000 1.253 153 H CB 1.052 30.852 29.762 0.063 0.000 1.439 153 H HN 0.593 nan 8.280 nan 0.000 0.479 154 K N 4.190 124.429 120.400 -0.268 0.000 4.075 154 K HA -0.136 4.184 4.320 0.000 0.000 0.278 154 K C -2.409 174.135 176.600 -0.093 0.000 0.862 154 K CA 0.445 56.588 56.287 -0.240 0.000 0.762 154 K CB -0.719 31.516 32.500 -0.440 0.000 1.660 154 K HN 0.615 nan 8.250 nan 0.000 0.437 155 P HA -0.093 nan 4.420 nan 0.000 0.271 155 P C -0.550 176.705 177.300 -0.075 0.000 1.238 155 P CA 0.038 63.123 63.100 -0.026 0.000 0.794 155 P CB 0.547 32.175 31.700 -0.120 0.000 0.959 156 N N 1.083 119.738 118.700 -0.075 0.000 2.904 156 N HA 0.143 4.883 4.740 0.000 0.000 0.257 156 N C 0.266 175.883 175.510 0.179 0.000 1.363 156 N CA -0.322 52.739 53.050 0.018 0.000 0.856 156 N CB -0.520 37.875 38.487 -0.153 0.000 1.166 156 N HN 0.210 nan 8.380 nan 0.000 0.499 157 I N 1.048 121.552 120.570 -0.110 0.000 3.265 157 I HA 0.346 4.516 4.170 0.000 0.000 0.282 157 I C -0.341 175.680 176.117 -0.160 0.000 1.207 157 I CA 0.435 61.607 61.300 -0.213 0.000 1.449 157 I CB 0.138 37.852 38.000 -0.476 0.000 1.121 157 I HN 0.134 nan 8.210 nan 0.000 0.442 158 F N 4.212 124.267 119.950 0.174 0.000 2.391 158 F HA 0.411 4.938 4.527 0.000 0.000 0.359 158 F C -1.897 173.997 175.800 0.156 0.000 1.122 158 F CA -2.561 55.525 58.000 0.144 0.000 1.120 158 F CB 0.237 39.327 39.000 0.150 0.000 1.142 158 F HN -0.058 nan 8.300 nan 0.000 0.483 159 P HA -0.104 nan 4.420 nan 0.000 0.271 159 P C -0.729 176.737 177.300 0.277 0.000 1.218 159 P CA -0.105 63.112 63.100 0.195 0.000 0.780 159 P CB 0.533 32.285 31.700 0.086 0.000 0.901 160 Y N 2.018 122.426 120.300 0.180 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.357 176.367 175.900 0.184 0.000 1.217 160 Y CA 1.200 59.412 58.100 0.188 0.000 1.506 160 Y CB 0.290 38.841 38.460 0.152 0.000 1.268 160 Y HN 0.339 nan 8.280 nan 0.000 0.561 161 S N 5.113 120.581 115.700 -0.386 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.585 172.838 174.600 -0.296 0.000 1.176 161 S CA -0.179 57.929 58.200 -0.153 0.000 1.014 161 S CB 0.256 63.567 63.200 0.184 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.353 125.956 122.820 -0.361 0.000 2.375 162 A HA 0.872 5.192 4.320 0.000 0.000 0.291 162 A C -0.115 177.235 177.584 -0.389 0.000 1.160 162 A CA -0.436 51.393 52.037 -0.347 0.000 0.747 162 A CB 1.353 20.233 19.000 -0.200 0.000 1.170 162 A HN 0.959 nan 8.150 nan 0.000 0.458 163 S N 1.059 116.197 115.700 -0.936 0.000 2.800 163 S HA 0.925 5.395 4.470 0.000 0.000 0.293 163 S C -1.542 172.260 174.600 -1.329 0.000 1.209 163 S CA -0.261 57.394 58.200 -0.909 0.000 0.884 163 S CB 0.928 63.760 63.200 -0.613 0.000 1.244 163 S HN 1.647 nan 8.310 nan 0.000 0.540 164 F N -0.628 118.780 119.950 -0.903 0.000 2.685 164 F HA 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -1.000 174.772 175.800 -0.048 0.000 1.126 164 F CA -0.636 57.059 58.000 -0.508 0.000 0.950 164 F CB 1.588 40.520 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.861 117.650 114.554 0.392 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.021 173.824 174.700 0.243 0.000 0.985 165 T CA -0.460 61.801 62.100 0.269 0.000 1.008 165 T CB 1.194 70.231 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.059 125.405 121.223 0.205 0.000 2.268 166 L HA 0.376 4.716 4.340 0.000 0.000 0.289 166 L C 1.191 178.041 176.870 -0.033 0.000 1.064 166 L CA -0.660 54.209 54.840 0.047 0.000 0.824 166 L CB 0.504 42.554 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.733 121.386 118.700 -0.078 0.000 2.416 167 N HA 0.019 4.759 4.740 0.000 0.000 0.177 167 N C 0.072 175.522 175.510 -0.100 0.000 1.036 167 N CA 0.643 53.643 53.050 -0.083 0.000 0.901 167 N CB 0.426 38.856 38.487 -0.095 0.000 0.976 167 N HN 0.504 nan 8.380 nan 0.000 0.444 168 R N 0.635 121.061 120.500 -0.124 0.000 2.515 168 R HA 0.399 4.739 4.340 0.000 0.000 0.291 168 R C -0.639 175.549 176.300 -0.186 0.000 1.046 168 R CA -0.452 55.570 56.100 -0.130 0.000 0.914 168 R CB 1.588 31.823 30.300 -0.109 0.000 1.191 168 R HN 0.032 nan 8.270 nan 0.000 0.435 169 S N 1.435 117.012 115.700 -0.204 0.000 2.625 169 S HA 0.689 5.159 4.470 0.000 0.000 0.271 169 S C -1.131 173.293 174.600 -0.293 0.000 1.161 169 S CA -0.854 57.154 58.200 -0.320 0.000 0.820 169 S CB 2.854 65.826 63.200 -0.380 0.000 1.137 169 S HN 0.518 nan 8.310 nan 0.000 0.470 170 Q N -0.969 118.589 119.800 -0.404 0.000 2.482 170 Q HA 0.508 4.848 4.340 0.000 0.000 0.286 170 Q C -3.041 172.726 176.000 -0.388 0.000 1.007 170 Q CA -1.741 53.892 55.803 -0.283 0.000 0.801 170 Q CB 0.204 28.846 28.738 -0.160 0.000 1.455 170 Q HN 0.352 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.132 178.478 177.300 0.076 0.000 1.158 171 P CA 3.349 66.414 63.100 -0.057 0.000 0.887 171 P CB -0.051 31.648 31.700 -0.001 0.000 0.792 172 A N -1.784 121.060 122.820 0.040 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.349 178.071 177.584 0.230 0.000 1.154 172 A CA 0.967 53.082 52.037 0.131 0.000 0.679 172 A CB -1.499 17.548 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.528 118.537 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.163 175.519 175.328 0.046 0.000 1.176 173 H CA 0.940 56.946 56.048 -0.071 0.000 1.142 173 H CB -1.179 28.566 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.178 119.300 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.332 176.828 176.300 0.327 0.000 1.114 174 D CA 0.064 54.222 54.000 0.263 0.000 0.837 174 D CB 0.462 41.380 40.800 0.198 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.511 119.261 118.700 0.084 0.000 2.732 175 N HA 0.194 4.934 4.740 0.000 0.000 0.235 175 N C -1.476 173.911 175.510 -0.205 0.000 1.466 175 N CA -0.298 52.843 53.050 0.151 0.000 0.751 175 N CB 0.174 38.840 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.415 121.175 121.223 -0.771 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.131 176.842 176.870 -0.266 0.000 1.059 176 L CA -0.670 53.790 54.840 -0.634 0.000 0.801 176 L CB 1.403 42.915 42.059 -0.911 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.025 120.535 119.600 -0.150 0.000 2.322 177 M HA 0.634 5.114 4.480 0.000 0.000 0.285 177 M C -0.894 175.208 176.300 -0.330 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.753 34.310 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.272 110.614 108.800 -0.763 0.000 2.360 178 G HA2 0.486 4.446 3.960 0.000 0.000 0.276 178 G HA3 0.486 4.446 3.960 0.000 0.000 0.276 178 G C -1.446 172.856 174.900 -0.996 0.000 1.256 178 G CA 0.129 44.839 45.100 -0.649 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -2.000 112.317 114.554 -0.394 0.000 2.896 179 T HA 0.752 5.102 4.350 0.000 0.000 0.297 179 T C -0.248 174.575 174.700 0.206 0.000 1.108 179 T CA -0.370 61.650 62.100 -0.133 0.000 1.004 179 T CB 1.859 70.785 68.868 0.098 0.000 1.159 179 T HN 1.525 nan 8.240 nan 0.000 0.499 180 M N 0.616 120.246 119.600 0.050 0.000 2.501 180 M HA 0.917 5.397 4.480 0.000 0.000 0.293 180 M C -1.950 174.016 176.300 -0.556 0.000 1.192 180 M CA -0.858 54.229 55.300 -0.355 0.000 0.886 180 M CB 2.244 34.482 32.600 -0.604 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.949 122.942 121.300 -0.512 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.821 173.773 176.519 0.125 0.000 1.233 181 W CA -1.139 56.059 57.345 -0.244 0.000 1.176 181 W CB 1.003 30.242 29.460 -0.368 0.000 1.477 181 W HN 0.844 nan 8.180 nan 0.000 0.582 182 L N 3.378 124.884 121.223 0.471 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.885 175.130 176.870 0.241 0.000 0.971 182 L CA -0.640 54.359 54.840 0.267 0.000 0.857 182 L CB 1.301 43.481 42.059 0.202 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.878 123.699 118.700 0.202 0.000 2.424 183 N HA 0.862 5.602 4.740 0.000 0.000 0.271 183 N C -1.019 174.592 175.510 0.169 0.000 0.985 183 N CA -0.259 52.854 53.050 0.104 0.000 0.921 183 N CB 2.103 40.591 38.487 0.002 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.613 123.616 122.820 0.305 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.688 178.510 177.584 0.396 0.000 1.054 184 A CA -0.030 52.229 52.037 0.369 0.000 0.756 184 A CB 0.619 19.833 19.000 0.356 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.882 110.904 108.800 0.369 0.000 2.601 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.306 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.306 185 G C 1.272 176.263 174.900 0.151 0.000 1.172 185 G CA 1.323 46.563 45.100 0.234 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.156 115.700 0.152 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.304 175.122 174.600 0.364 0.000 0.994 186 S CA 1.032 59.299 58.200 0.112 0.000 0.956 186 S CB 0.871 64.095 63.200 0.039 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.651 121.119 120.200 0.447 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.532 175.240 176.600 0.286 0.000 0.892 187 E CA -0.928 55.682 56.400 0.350 0.000 0.775 187 E CB 1.502 31.329 29.700 0.211 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.755 123.426 120.570 0.168 0.000 2.533 188 I HA 0.277 4.447 4.170 0.000 0.000 0.290 188 I C -0.739 175.434 176.117 0.094 0.000 1.056 188 I CA -0.596 60.744 61.300 0.065 0.000 1.057 188 I CB 2.103 40.085 38.000 -0.029 0.000 1.240 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 Q N 4.696 124.572 119.800 0.127 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.596 174.538 176.000 0.224 0.000 1.048 189 Q CA -0.643 55.242 55.803 0.137 0.000 0.792 189 Q CB 3.718 32.515 28.738 0.097 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.115 121.081 119.914 0.087 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.786 174.295 176.094 -0.022 0.000 1.099 190 V CA -0.342 61.947 62.300 -0.018 0.000 0.920 190 V CB 1.911 33.549 31.823 -0.309 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.133 126.962 122.820 0.014 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.072 177.502 177.584 -0.015 0.000 1.068 191 A CA -0.147 51.921 52.037 0.052 0.000 0.743 191 A CB 1.880 20.995 19.000 0.191 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.706 109.397 108.800 -0.181 0.000 2.416 192 G HA2 0.661 4.621 3.960 0.000 0.000 0.324 192 G HA3 0.661 4.621 3.960 0.000 0.000 0.324 192 G C -0.731 173.706 174.900 -0.772 0.000 1.194 192 G CA -0.479 43.840 45.100 -1.301 0.000 0.922 192 G HN 1.001 nan 8.290 nan 0.000 0.467 193 F N 0.549 120.280 119.950 -0.366 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.036 174.970 175.800 0.345 0.000 1.076 193 F CA -1.814 56.271 58.000 0.142 0.000 0.921 193 F CB 2.780 41.966 39.000 0.310 0.000 1.209 193 F HN 0.314 nan 8.300 nan 0.000 0.462 194 D N 1.968 122.698 120.400 0.550 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.122 176.423 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.436 41.374 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.505 121.904 120.300 0.164 0.000 2.241 195 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 195 Y C 2.458 178.220 175.900 -0.230 0.000 1.166 195 Y CA 1.081 59.256 58.100 0.126 0.000 1.203 195 Y CB 0.250 38.785 38.460 0.125 0.000 0.977 195 Y HN 0.416 nan 8.280 nan 0.000 0.529 196 S N -1.140 114.404 115.700 -0.259 0.000 2.603 196 S HA -0.097 4.373 4.470 0.000 0.000 0.220 196 S C 1.095 175.425 174.600 -0.449 0.000 0.967 196 S CA 0.192 57.898 58.200 -0.823 0.000 0.920 196 S CB -0.632 62.359 63.200 -0.349 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.008 120.167 119.300 -0.235 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.401 176.263 174.990 -0.214 0.000 1.409 197 C CA 0.162 59.013 59.018 -0.279 0.000 2.024 197 C CB -3.004 24.378 27.740 -0.595 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.828 121.910 122.820 -0.137 0.000 2.799 198 A HA -0.292 4.028 4.320 0.000 0.000 0.287 198 A C 1.208 178.740 177.584 -0.085 0.000 1.484 198 A CA 1.435 53.408 52.037 -0.106 0.000 0.813 198 A CB -1.799 17.139 19.000 -0.103 0.000 1.009 198 A HN 1.997 nan 8.150 nan 0.000 0.545 199 I N 0.135 120.656 120.570 -0.082 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.390 177.509 176.117 0.004 0.000 1.111 199 I CA 2.507 63.793 61.300 -0.022 0.000 1.382 199 I CB -0.219 37.796 38.000 0.024 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.518 119.219 118.700 0.002 0.000 2.204 200 N HA 0.321 5.061 4.740 0.000 0.000 0.219 200 N C 0.026 175.524 175.510 -0.021 0.000 1.151 200 N CA 0.394 53.448 53.050 0.006 0.000 0.867 200 N CB 0.362 38.865 38.487 0.026 0.000 1.043 200 N HN 0.298 nan 8.380 nan 0.000 0.516 201 A N 2.082 124.877 122.820 -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 -1.264 50.735 52.037 -0.063 0.000 0.812 201 A CB 0.177 19.121 19.000 -0.093 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.176 nan 4.420 nan 0.000 0.263 202 P C 0.457 177.725 177.300 -0.053 0.000 1.195 202 P CA 1.462 64.531 63.100 -0.052 0.000 0.762 202 P CB 0.909 32.575 31.700 -0.058 0.000 0.799 203 A N 3.923 126.719 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.820 178.380 177.584 -0.040 0.000 1.351 203 A CA 1.216 53.232 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 -2.189 116.483 118.700 -0.046 0.000 2.721 204 N HA -0.186 4.554 4.740 0.000 0.000 0.249 204 N C -0.368 175.103 175.510 -0.066 0.000 1.072 204 N CA 1.393 54.411 53.050 -0.054 0.000 0.710 204 N CB -1.078 37.383 38.487 -0.043 0.000 0.993 204 N HN 0.857 nan 8.380 nan 0.000 0.547 205 I N -0.118 120.405 120.570 -0.079 0.000 2.533 205 I HA 0.258 4.428 4.170 0.000 0.000 0.290 205 I C -0.227 175.797 176.117 -0.154 0.000 1.056 205 I CA -0.805 60.440 61.300 -0.092 0.000 1.057 205 I CB 1.975 39.931 38.000 -0.073 0.000 1.240 205 I HN -0.062 nan 8.210 nan 0.000 0.423 206 Q N 5.020 124.694 119.800 -0.211 0.000 2.322 206 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 206 Q C -0.828 174.800 176.000 -0.619 0.000 0.985 206 Q CA -0.566 54.992 55.803 -0.410 0.000 0.849 206 Q CB 1.695 30.169 28.738 -0.441 0.000 1.274 206 Q HN 0.501 nan 8.270 nan 0.000 0.449 207 Q N 3.063 122.493 119.800 -0.617 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.578 173.874 176.000 -0.913 0.000 0.914 207 Q CA 0.143 55.601 55.803 -0.575 0.000 0.904 207 Q CB 0.611 29.147 28.738 -0.337 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.851 120.506 119.950 -0.492 0.000 2.620 208 F HA 0.594 5.121 4.527 0.000 0.000 0.320 208 F C -0.234 175.172 175.800 -0.657 0.000 1.069 208 F CA -0.864 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.309 40.581 39.000 -1.214 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.509 120.587 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.432 176.600 0.092 0.000 0.953 209 E CA -0.752 55.609 56.400 -0.064 0.000 0.778 209 E CB 1.962 31.613 29.700 -0.082 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.605 122.690 119.070 0.025 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.529 173.724 175.328 -0.124 0.000 1.004 210 H CA -0.324 55.683 56.048 -0.068 0.000 1.288 210 H CB 0.828 30.603 29.762 0.021 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.484 125.722 120.570 -0.552 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.737 175.034 176.117 -0.576 0.000 1.001 211 I CA -0.985 60.056 61.300 -0.431 0.000 1.119 211 I CB 1.965 39.808 38.000 -0.261 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.773 125.455 119.914 -0.387 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.497 175.556 176.094 -0.068 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.307 0.000 0.855 212 V CB 1.632 33.220 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.749 124.530 119.800 -0.031 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.809 175.265 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.912 30.651 28.738 0.001 0.000 1.228 213 Q HN 0.608 nan 8.270 nan 0.000 0.449 214 L N 2.306 123.631 121.223 0.170 0.000 2.417 214 L HA 0.231 4.571 4.340 0.000 0.000 0.268 214 L C 1.377 178.290 176.870 0.072 0.000 1.158 214 L CA -0.447 54.486 54.840 0.155 0.000 0.819 214 L CB 0.369 42.484 42.059 0.094 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.152 121.690 120.500 0.064 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.159 176.484 176.300 0.041 0.000 1.011 215 R CA 0.390 56.525 56.100 0.058 0.000 1.007 215 R CB -0.111 30.243 30.300 0.090 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.170 120.336 120.500 0.009 0.000 2.698 216 R HA 0.344 4.684 4.340 0.000 0.000 0.275 216 R C -0.844 175.390 176.300 -0.111 0.000 1.001 216 R CA -1.011 55.068 56.100 -0.035 0.000 0.896 216 R CB 1.943 32.242 30.300 -0.002 0.000 1.218 216 R HN -0.213 nan 8.270 nan 0.000 0.462 217 V N 3.407 123.243 119.914 -0.130 0.000 2.715 217 V HA 0.238 4.358 4.120 0.000 0.000 0.299 217 V C 0.465 176.385 176.094 -0.289 0.000 1.054 217 V CA -0.057 62.115 62.300 -0.213 0.000 1.077 217 V CB 0.802 32.544 31.823 -0.135 0.000 0.972 217 V HN 0.401 nan 8.190 nan 0.000 0.484 218 L N 4.610 125.515 121.223 -0.530 0.000 2.322 218 L HA 0.542 4.883 4.340 0.000 0.000 0.281 218 L C 0.090 176.752 176.870 -0.346 0.000 1.014 218 L CA -0.202 54.365 54.840 -0.456 0.000 0.815 218 L CB 2.078 43.804 42.059 -0.554 0.000 1.247 218 L HN 0.629 nan 8.230 nan 0.000 0.421 219 T N -0.352 114.126 114.554 -0.127 0.000 2.950 219 T HA 0.286 4.636 4.350 0.000 0.000 0.288 219 T C 0.274 175.006 174.700 0.054 0.000 1.035 219 T CA -0.341 61.758 62.100 -0.003 0.000 1.028 219 T CB 1.641 70.516 68.868 0.011 0.000 1.109 219 T HN 0.711 nan 8.240 nan 0.000 0.514 220 T N 0.703 115.305 114.554 0.079 0.000 4.096 220 T HA -0.159 4.191 4.350 0.000 0.000 0.343 220 T C 0.178 174.931 174.700 0.088 0.000 0.756 220 T CA 0.523 62.669 62.100 0.076 0.000 1.914 220 T CB -1.559 67.351 68.868 0.069 0.000 1.873 220 T HN 0.983 nan 8.240 nan 0.000 0.850 221 A N 0.998 123.888 122.820 0.117 0.000 2.362 221 A HA 0.555 4.875 4.320 0.000 0.000 0.276 221 A C 0.706 178.314 177.584 0.039 0.000 1.153 221 A CA -0.083 52.028 52.037 0.122 0.000 0.813 221 A CB 0.467 19.627 19.000 0.267 0.000 1.081 221 A HN 0.369 nan 8.150 nan 0.000 0.507 222 T N 3.713 118.298 114.554 0.052 0.000 2.733 222 T HA 0.542 4.892 4.350 0.000 0.000 0.294 222 T C -0.205 174.514 174.700 0.031 0.000 0.956 222 T CA 0.286 62.400 62.100 0.023 0.000 0.987 222 T CB -0.044 68.851 68.868 0.045 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.286 122.848 120.570 -0.014 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.135 176.265 176.117 0.021 0.000 1.049 223 I CA -0.806 60.507 61.300 0.022 0.000 1.063 223 I CB 2.424 40.426 38.000 0.004 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.489 121.082 114.554 0.065 0.000 2.767 224 T HA 0.451 4.801 4.350 0.000 0.000 0.284 224 T C -0.638 174.117 174.700 0.093 0.000 0.973 224 T CA -0.360 61.779 62.100 0.065 0.000 0.996 224 T CB 0.951 69.862 68.868 0.072 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.546 126.832 121.223 0.105 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.534 175.479 176.870 0.238 0.000 0.996 225 L CA -0.742 54.197 54.840 0.166 0.000 0.822 225 L CB 1.228 43.385 42.059 0.162 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.238 127.554 121.223 0.154 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.371 174.363 176.870 -0.227 0.000 0.998 226 L CA -1.723 53.112 54.840 -0.009 0.000 0.817 226 L CB 2.853 44.890 42.059 -0.037 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.248 nan 4.420 nan 0.000 0.276 227 P C -1.396 175.718 177.300 -0.309 0.000 1.244 227 P CA 0.021 62.730 63.100 -0.652 0.000 0.801 227 P CB 0.853 31.942 31.700 -1.020 0.000 1.006 228 D N -1.671 118.600 120.400 -0.214 0.000 10.699 228 D HA -0.058 4.582 4.640 0.000 0.000 0.332 228 D C -0.856 175.392 176.300 -0.087 0.000 3.140 228 D CA 0.632 54.558 54.000 -0.122 0.000 2.729 228 D CB -1.171 39.569 40.800 -0.099 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.062 124.861 122.820 -0.036 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.139 178.696 177.584 -0.045 0.000 1.321 229 A CA -0.474 51.559 52.037 -0.008 0.000 0.804 229 A CB 0.421 19.504 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.100 121.263 120.200 -0.061 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.907 178.461 176.600 -0.077 0.000 0.998 230 E CA 1.436 57.817 56.400 -0.032 0.000 0.806 230 E CB 0.000 29.700 29.700 -0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.294 120.635 120.500 -0.264 0.000 2.159 231 R HA -0.119 4.221 4.340 0.000 0.000 0.237 231 R C 0.597 176.291 176.300 -1.010 0.000 1.131 231 R CA 1.094 56.877 56.100 -0.528 0.000 0.982 231 R CB 0.017 29.813 30.300 -0.839 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.878 118.916 119.950 -0.260 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.667 176.329 175.800 -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 -0.036 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.059 115.602 115.700 -0.263 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.133 174.405 174.600 -0.105 0.000 0.994 233 S CA -0.247 57.884 58.200 -0.115 0.000 0.956 233 S CB -0.138 63.059 63.200 -0.004 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.174 120.081 119.950 -0.071 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.337 172.373 175.800 -0.150 0.000 1.057 234 F CA -3.695 54.242 58.000 -0.105 0.000 0.957 234 F CB -0.493 38.471 39.000 -0.060 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.273 nan 4.420 nan 0.000 0.264 235 P C -1.075 176.325 177.300 0.168 0.000 1.193 235 P CA 0.016 63.126 63.100 0.017 0.000 0.763 235 P CB 0.504 32.277 31.700 0.121 0.000 0.810 236 R N 1.470 122.025 120.500 0.092 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.450 174.889 176.300 0.064 0.000 0.998 236 R CA -1.110 55.047 56.100 0.096 0.000 0.900 236 R CB 2.083 32.393 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.067 123.976 119.914 -0.009 0.000 2.378 237 V HA 0.478 4.598 4.120 0.000 0.000 0.288 237 V C -0.315 175.611 176.094 -0.279 0.000 1.016 237 V CA -0.449 61.797 62.300 -0.089 0.000 0.840 237 V CB 1.360 33.175 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 4.605 124.802 120.570 -0.620 0.000 2.693 238 I HA 0.484 4.654 4.170 0.000 0.000 0.303 238 I C -0.131 175.674 176.117 -0.521 0.000 1.025 238 I CA -0.912 59.939 61.300 -0.747 0.000 1.086 238 I CB 2.246 39.349 38.000 -1.496 0.000 1.268 238 I HN 0.694 nan 8.210 nan 0.000 0.440 239 N N 2.707 121.317 118.700 -0.150 0.000 2.525 239 N HA 0.122 4.862 4.740 0.000 0.000 0.271 239 N C -0.371 175.345 175.510 0.343 0.000 1.194 239 N CA -0.522 52.571 53.050 0.071 0.000 0.964 239 N CB 0.840 39.387 38.487 0.100 0.000 1.126 239 N HN 0.641 nan 8.380 nan 0.000 0.452 240 S N 0.210 116.113 115.700 0.339 0.000 2.600 240 S HA 0.389 4.859 4.470 0.000 0.000 0.265 240 S C 1.452 176.314 174.600 0.436 0.000 1.325 240 S CA -0.327 58.120 58.200 0.412 0.000 1.002 240 S CB 0.513 63.814 63.200 0.168 0.000 0.921 240 S HN 0.853 nan 8.310 nan 0.000 0.554 241 A N 1.333 124.415 122.820 0.437 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.719 179.369 177.584 0.110 0.000 1.177 241 A CA 1.889 54.043 52.037 0.195 0.000 0.636 241 A CB -1.115 17.953 19.000 0.112 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.268 118.207 120.400 0.125 0.000 2.340 242 D HA 0.254 4.894 4.640 0.000 0.000 0.220 242 D C 1.213 177.563 176.300 0.083 0.000 1.039 242 D CA 0.941 54.992 54.000 0.085 0.000 0.866 242 D CB -0.722 40.124 40.800 0.078 0.000 0.913 242 D HN 0.828 nan 8.370 nan 0.000 0.523 243 G N 0.114 108.979 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.201 176.148 174.900 0.077 0.000 0.975 243 G CA 0.644 45.799 45.100 0.092 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.555 121.315 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.360 178.984 177.584 0.066 0.000 1.156 244 A CA 2.533 54.611 52.037 0.069 0.000 0.683 244 A CB 0.105 19.148 19.000 0.071 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.364 112.233 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.275 173.453 174.700 0.047 0.000 1.312 245 T CA 0.275 62.408 62.100 0.055 0.000 1.023 245 T CB 1.214 70.118 68.868 0.061 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.603 115.174 114.554 0.028 0.000 2.893 246 T HA 0.751 5.101 4.350 0.000 0.000 0.293 246 T C -0.878 173.850 174.700 0.047 0.000 1.027 246 T CA -0.896 61.206 62.100 0.004 0.000 0.988 246 T CB 1.191 70.040 68.868 -0.032 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.821 123.017 121.300 -0.174 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.725 174.857 176.519 0.105 0.000 1.100 247 W CA -1.802 55.488 57.345 -0.092 0.000 1.195 247 W CB 0.545 29.862 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.564 123.039 120.300 0.291 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.767 174.388 175.900 0.424 0.000 1.014 248 Y CA -2.666 55.560 58.100 0.211 0.000 1.111 248 Y CB 0.970 39.548 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.099 126.843 119.950 -0.343 0.000 2.427 249 F HA 0.424 4.951 4.527 0.000 0.000 0.348 249 F C -1.068 174.353 175.800 -0.631 0.000 1.125 249 F CA -1.290 56.516 58.000 -0.323 0.000 0.989 249 F CB 0.934 39.726 39.000 -0.347 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.727 125.950 118.700 -0.794 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.086 171.926 175.510 -0.831 0.000 1.396 250 N CA -2.253 50.232 53.050 -0.941 0.000 0.823 250 N CB 0.950 38.802 38.487 -1.058 0.000 1.162 250 N HN 0.123 nan 8.380 nan 0.000 0.503 251 P HA 0.084 nan 4.420 nan 0.000 0.271 251 P C -0.856 176.285 177.300 -0.266 0.000 1.218 251 P CA -0.293 62.423 63.100 -0.639 0.000 0.780 251 P CB 1.442 32.713 31.700 -0.715 0.000 0.901 252 V N 4.246 124.109 119.914 -0.085 0.000 2.577 252 V HA 0.398 4.518 4.120 0.000 0.000 0.303 252 V C -0.931 175.209 176.094 0.077 0.000 1.042 252 V CA -0.953 61.361 62.300 0.023 0.000 0.872 252 V CB 1.336 33.215 31.823 0.093 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.269 127.871 120.570 0.054 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.231 175.929 176.117 0.072 0.000 0.988 253 I CA -0.322 61.015 61.300 0.062 0.000 1.265 253 I CB 1.336 39.354 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.464 126.734 121.223 0.078 0.000 2.323 254 L HA 0.533 4.873 4.340 0.000 0.000 0.265 254 L C 0.192 177.097 176.870 0.058 0.000 1.012 254 L CA -0.784 54.098 54.840 0.069 0.000 0.820 254 L CB 1.294 43.394 42.059 0.068 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.068 121.598 120.500 0.051 0.000 2.491 255 R HA 0.369 4.709 4.340 0.000 0.000 0.283 255 R C -2.444 173.912 176.300 0.093 0.000 1.072 255 R CA -1.256 54.870 56.100 0.043 0.000 1.048 255 R CB -0.474 29.852 30.300 0.043 0.000 0.983 255 R HN 0.298 nan 8.270 nan 0.000 0.450 256 P HA -0.001 nan 4.420 nan 0.000 0.271 256 P C -1.174 176.262 177.300 0.228 0.000 1.220 256 P CA -0.201 63.022 63.100 0.205 0.000 0.768 256 P CB 0.820 32.621 31.700 0.169 0.000 0.848 257 N N 3.379 122.214 118.700 0.226 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.026 175.639 175.510 0.171 0.000 1.083 257 N CA -0.261 52.891 53.050 0.170 0.000 0.951 257 N CB 0.044 38.602 38.487 0.118 0.000 1.164 257 N HN 0.219 nan 8.380 nan 0.000 0.480 258 N N 0.979 119.758 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.134 174.454 175.510 0.131 0.000 1.031 258 N CA 0.409 53.519 53.050 0.100 0.000 0.720 258 N CB -1.260 37.264 38.487 0.062 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.594 120.607 119.914 0.165 0.000 2.585 259 V HA 0.034 4.154 4.120 0.000 0.000 0.296 259 V C 0.855 177.004 176.094 0.091 0.000 1.035 259 V CA 0.555 62.968 62.300 0.188 0.000 1.084 259 V CB 0.915 32.877 31.823 0.231 0.000 0.953 259 V HN 0.160 nan 8.190 nan 0.000 0.483 260 E N 3.533 123.796 120.200 0.105 0.000 2.274 260 E HA 0.462 4.812 4.350 0.000 0.000 0.269 260 E C -1.560 175.064 176.600 0.040 0.000 0.891 260 E CA -0.541 55.890 56.400 0.053 0.000 0.784 260 E CB 2.470 32.188 29.700 0.029 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.105 123.034 119.914 0.026 0.000 2.398 261 V HA 0.302 4.422 4.120 0.000 0.000 0.286 261 V C -0.265 175.741 176.094 -0.146 0.000 1.026 261 V CA -0.550 61.704 62.300 -0.077 0.000 0.868 261 V CB 1.566 33.365 31.823 -0.041 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.913 123.938 120.200 -0.292 0.000 2.210 262 E HA 0.532 4.882 4.350 0.000 0.000 0.266 262 E C -1.642 174.688 176.600 -0.450 0.000 0.883 262 E CA -0.495 55.763 56.400 -0.236 0.000 0.761 262 E CB 2.338 31.967 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.025 122.943 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.462 175.370 175.800 0.055 0.000 1.117 263 F CA -0.728 57.222 58.000 -0.085 0.000 1.071 263 F CB 0.530 39.365 39.000 -0.275 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.094 125.446 121.223 0.215 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.967 176.031 176.870 0.213 0.000 1.018 264 L CA -0.889 54.052 54.840 0.167 0.000 0.811 264 L CB 1.634 43.740 42.059 0.078 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.806 124.114 121.223 0.142 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.441 176.467 176.870 0.063 0.000 0.980 265 L CA -0.027 54.880 54.840 0.112 0.000 0.836 265 L CB 0.959 43.081 42.059 0.106 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.235 122.962 118.700 0.045 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.510 175.510 0.020 0.000 1.048 266 N CA 1.339 54.403 53.050 0.024 0.000 0.714 266 N CB -1.256 37.240 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.701 107.113 108.800 0.024 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.769 174.900 0.015 0.000 0.988 267 G CA 0.497 45.605 45.100 0.012 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.193 120.008 119.800 0.026 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.641 176.665 176.000 0.040 0.000 0.917 268 Q CA -0.614 55.204 55.803 0.025 0.000 0.919 268 Q CB 1.535 30.288 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.531 124.116 120.570 0.025 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.045 177.187 176.117 0.042 0.000 1.106 269 I CA -0.029 61.288 61.300 0.029 0.000 1.402 269 I CB 0.445 38.444 38.000 -0.002 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.949 125.569 120.570 0.084 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.433 176.582 176.117 0.053 0.000 1.131 270 I CA 0.670 62.020 61.300 0.083 0.000 1.453 270 I CB -0.609 37.475 38.000 0.140 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.427 118.326 118.700 0.089 0.000 2.225 271 N HA 0.433 5.173 4.740 0.000 0.000 0.298 271 N C -0.716 174.773 175.510 -0.036 0.000 1.076 271 N CA -0.196 52.848 53.050 -0.010 0.000 0.792 271 N CB 2.645 41.179 38.487 0.079 0.000 1.498 271 N HN -0.123 nan 8.380 nan 0.000 0.474 272 T N 1.027 115.385 114.554 -0.327 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.991 172.384 174.700 -0.541 0.000 1.064 272 T CA -0.373 61.571 62.100 -0.260 0.000 1.008 272 T CB 0.369 69.154 68.868 -0.137 0.000 1.078 272 T HN 0.362 nan 8.240 nan 0.000 0.459 273 Y N 2.475 122.797 120.300 0.037 0.000 2.373 273 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 273 Y C -0.055 175.817 175.900 -0.047 0.000 0.979 273 Y CA -1.019 57.081 58.100 0.000 0.000 1.080 273 Y CB 2.292 40.767 38.460 0.025 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.301 122.139 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.118 176.073 176.000 -0.075 0.000 0.993 274 Q CA 0.106 55.907 55.803 -0.003 0.000 0.854 274 Q CB 1.533 30.267 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.152 125.871 122.820 -0.169 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.116 177.299 177.584 -0.668 0.000 1.495 275 A CA 1.326 53.117 52.037 -0.411 0.000 0.787 275 A CB -1.362 17.551 19.000 -0.145 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.339 119.825 120.500 -0.560 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.677 175.318 176.300 -0.508 0.000 1.010 276 R CA -0.449 55.405 56.100 -0.411 0.000 0.871 276 R CB 0.183 30.408 30.300 -0.125 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.098 123.054 119.950 0.009 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.423 177.213 175.800 -0.017 0.000 1.090 277 F CA 0.508 58.505 58.000 -0.004 0.000 1.065 277 F CB 2.036 41.040 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.924 109.824 108.800 0.166 0.000 2.358 278 G HA2 -0.077 3.883 3.960 0.000 0.000 0.198 278 G HA3 -0.077 3.883 3.960 0.000 0.000 0.198 278 G C -1.056 173.856 174.900 0.020 0.000 1.220 278 G CA -0.918 44.228 45.100 0.076 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.876 116.422 114.554 -0.013 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.417 175.041 174.700 -0.126 0.000 0.957 279 T CA 0.479 62.552 62.100 -0.045 0.000 1.002 279 T CB 0.459 69.317 68.868 -0.017 0.000 0.919 279 T HN 1.077 nan 8.240 nan 0.000 0.468 280 I N 0.328 120.774 120.570 -0.206 0.000 2.828 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.241 174.704 176.117 -0.286 0.000 1.101 280 I CA -1.491 59.563 61.300 -0.410 0.000 1.031 280 I CB 1.885 39.334 38.000 -0.919 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.604 124.051 120.570 -0.203 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.263 176.293 176.117 -0.144 0.000 0.987 281 I CA -0.618 60.617 61.300 -0.109 0.000 1.185 281 I CB 1.465 39.462 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.965 129.596 122.820 -0.315 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 1.002 178.569 177.584 -0.028 0.000 1.309 282 A CA -0.731 51.006 52.037 -0.500 0.000 0.839 282 A CB 0.473 18.579 19.000 -1.490 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.820 122.353 120.500 0.056 0.000 2.240 283 R HA 0.128 4.468 4.340 0.000 0.000 0.203 283 R C 0.139 176.529 176.300 0.150 0.000 1.011 283 R CA 1.174 57.334 56.100 0.100 0.000 1.007 283 R CB 0.143 30.483 30.300 0.068 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.072 118.778 118.700 0.251 0.000 3.063 284 N HA 0.186 4.926 4.740 0.000 0.000 0.242 284 N C -1.834 173.862 175.510 0.309 0.000 1.146 284 N CA -0.764 52.394 53.050 0.179 0.000 0.974 284 N CB 0.960 39.507 38.487 0.100 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.470 121.470 119.950 0.084 0.000 2.678 285 F HA 0.498 5.025 4.527 0.000 0.000 0.308 285 F C -0.886 174.982 175.800 0.114 0.000 1.118 285 F CA -0.830 57.249 58.000 0.131 0.000 0.959 285 F CB 1.041 40.196 39.000 0.259 0.000 1.305 285 F HN 0.146 nan 8.300 nan 0.000 0.443 286 D N -1.095 119.389 120.400 0.141 0.000 2.500 286 D HA 0.287 4.927 4.640 0.000 0.000 0.217 286 D C -0.311 176.102 176.300 0.187 0.000 1.159 286 D CA -0.046 53.984 54.000 0.050 0.000 0.828 286 D CB 0.902 41.715 40.800 0.022 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.317 115.079 114.554 0.348 0.000 2.982 287 T HA 0.523 4.873 4.350 0.000 0.000 0.321 287 T C -0.834 174.020 174.700 0.258 0.000 1.229 287 T CA -0.575 61.675 62.100 0.250 0.000 1.044 287 T CB 1.937 70.868 68.868 0.106 0.000 1.184 287 T HN -0.003 nan 8.240 nan 0.000 0.477 288 I N 2.182 122.813 120.570 0.102 0.000 2.465 288 I HA 0.583 4.753 4.170 0.000 0.000 0.291 288 I C -0.063 175.942 176.117 -0.186 0.000 1.014 288 I CA -0.884 60.330 61.300 -0.143 0.000 1.093 288 I CB 2.023 39.962 38.000 -0.103 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.547 126.900 120.500 -0.245 0.000 2.476 289 R HA 0.611 4.951 4.340 0.000 0.000 0.305 289 R C -2.072 174.155 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.351 31.578 30.300 -0.121 0.000 1.176 289 R HN 0.496 nan 8.270 nan 0.000 0.447 290 L N 2.901 124.120 121.223 -0.006 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 0.268 0.000 1.022 290 L CA -0.196 54.720 54.840 0.127 0.000 0.814 290 L CB 1.983 44.153 42.059 0.185 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.645 119.490 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.763 174.041 174.600 0.339 0.000 1.091 291 S CA -0.554 57.751 58.200 0.175 0.000 1.057 291 S CB 1.142 64.367 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 0.121 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.053 174.872 175.800 0.208 0.000 1.129 292 F CA -1.211 56.881 58.000 0.153 0.000 0.948 292 F CB 1.154 40.255 39.000 0.167 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.465 121.427 119.800 0.269 0.000 2.451 293 Q HA 0.682 5.022 4.340 0.000 0.000 0.281 293 Q C -1.934 174.230 176.000 0.273 0.000 1.099 293 Q CA -1.347 54.548 55.803 0.153 0.000 0.806 293 Q CB 3.346 32.103 28.738 0.032 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.511 122.865 121.223 0.218 0.000 2.305 294 L HA 0.594 4.934 4.340 0.000 0.000 0.284 294 L C -1.350 175.554 176.870 0.056 0.000 1.013 294 L CA -0.150 54.814 54.840 0.207 0.000 0.819 294 L CB 1.351 43.595 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.367 124.989 119.600 0.036 0.000 2.167 295 M HA 0.463 4.943 4.480 0.000 0.000 0.333 295 M C -0.401 175.871 176.300 -0.046 0.000 1.030 295 M CA -0.714 54.580 55.300 -0.010 0.000 0.963 295 M CB 1.140 33.745 32.600 0.007 0.000 1.589 295 M HN 0.799 nan 8.290 nan 0.000 0.431 296 R N 5.843 126.293 120.500 -0.083 0.000 2.502 296 R HA 0.200 4.540 4.340 0.000 0.000 0.292 296 R C -2.394 173.861 176.300 -0.076 0.000 0.998 296 R CA -0.901 55.119 56.100 -0.133 0.000 1.056 296 R CB 0.146 30.370 30.300 -0.127 0.000 0.939 296 R HN 0.378 nan 8.270 nan 0.000 0.411 297 P HA 0.005 nan 4.420 nan 0.000 0.262 297 P C -2.034 175.271 177.300 0.008 0.000 1.199 297 P CA -0.900 62.196 63.100 -0.007 0.000 0.763 297 P CB 0.644 32.362 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 1.381 64.490 63.100 0.015 0.000 0.800 298 P CB 0.509 32.216 31.700 0.012 0.000 0.787 299 N N 0.293 119.012 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.531 175.007 175.510 0.047 0.000 1.027 299 N CA -0.279 52.792 53.050 0.036 0.000 0.864 299 N CB 1.899 40.404 38.487 0.029 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.957 120.588 119.600 0.053 0.000 2.327 300 M HA 0.259 4.739 4.480 0.000 0.000 0.298 300 M C 0.357 176.683 176.300 0.043 0.000 1.065 300 M CA -0.823 54.516 55.300 0.064 0.000 0.916 300 M CB 2.230 34.891 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.713 113.859 114.554 0.031 0.000 2.813 301 T HA 0.240 4.590 4.350 0.000 0.000 0.297 301 T C -2.111 172.592 174.700 0.006 0.000 1.036 301 T CA -1.192 60.917 62.100 0.015 0.000 1.044 301 T CB 0.286 69.158 68.868 0.006 0.000 0.993 301 T HN 0.359 nan 8.240 nan 0.000 0.535 302 P HA -0.142 nan 4.420 nan 0.000 0.216 302 P C 1.763 179.041 177.300 -0.037 0.000 1.157 302 P CA 1.830 64.923 63.100 -0.012 0.000 0.880 302 P CB -0.382 31.311 31.700 -0.011 0.000 0.791 303 A N -0.940 121.851 122.820 -0.048 0.000 1.940 303 A HA -0.180 4.140 4.320 0.000 0.000 0.219 303 A C 2.320 179.824 177.584 -0.133 0.000 1.176 303 A CA 2.007 53.992 52.037 -0.086 0.000 0.631 303 A CB -1.660 17.296 19.000 -0.073 0.000 0.814 303 A HN 0.068 nan 8.150 nan 0.000 0.446 304 V N -0.475 119.388 119.914 -0.085 0.000 2.346 304 V HA -0.141 3.979 4.120 0.000 0.000 0.244 304 V C 3.038 179.072 176.094 -0.100 0.000 1.037 304 V CA 1.618 63.866 62.300 -0.088 0.000 1.029 304 V CB -1.239 30.612 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.373 123.188 122.820 -0.009 0.000 1.948 305 A HA -0.210 4.110 4.320 0.000 0.000 0.220 305 A C 2.366 179.931 177.584 -0.032 0.000 1.177 305 A CA 2.239 54.297 52.037 0.035 0.000 0.636 305 A CB -0.790 18.234 19.000 0.039 0.000 0.815 305 A HN 0.607 nan 8.150 nan 0.000 0.449 306 A N -0.625 122.135 122.820 -0.100 0.000 2.070 306 A HA 0.059 4.379 4.320 0.000 0.000 0.220 306 A C 2.021 179.481 177.584 -0.206 0.000 1.159 306 A CA 1.367 53.336 52.037 -0.114 0.000 0.656 306 A CB -0.490 18.442 19.000 -0.113 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.397 118.544 121.223 -0.471 0.000 2.270 307 L HA 0.109 4.449 4.340 0.000 0.000 0.210 307 L C 0.056 176.551 176.870 -0.624 0.000 1.104 307 L CA 0.359 54.739 54.840 -0.768 0.000 0.804 307 L CB -0.102 41.103 42.059 -1.423 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.489 121.476 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.948 173.924 175.800 0.119 0.000 1.150 308 F CA -2.259 55.791 58.000 0.084 0.000 1.220 308 F CB 0.208 39.226 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.165 nan 4.420 nan 0.000 0.274 309 P C -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.193 63.070 63.100 0.271 0.000 0.795 309 P CB 1.310 33.161 31.700 0.252 0.000 1.038 310 N N -0.798 118.041 118.700 0.233 0.000 2.457 310 N HA 0.121 4.861 4.740 0.000 0.000 0.180 310 N C 0.475 176.139 175.510 0.257 0.000 1.050 310 N CA 0.370 53.552 53.050 0.219 0.000 0.906 310 N CB 0.043 38.611 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.014 122.961 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.701 176.781 177.584 -0.170 0.000 1.098 311 A CA -0.755 51.316 52.037 0.055 0.000 0.737 311 A CB 1.198 20.206 19.000 0.014 0.000 1.312 311 A HN 0.034 nan 8.150 nan 0.000 0.414 312 Q N 1.255 120.714 119.800 -0.568 0.000 2.524 312 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 312 Q C -1.863 173.974 176.000 -0.272 0.000 1.063 312 Q CA -1.149 54.181 55.803 -0.788 0.000 0.945 312 Q CB -0.022 28.312 28.738 -0.674 0.000 1.292 312 Q HN 0.601 nan 8.270 nan 0.000 0.518 313 P HA 0.038 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.066 177.300 0.006 0.000 1.216 313 P CA 0.356 63.385 63.100 -0.118 0.000 0.776 313 P CB 0.323 32.030 31.700 0.012 0.000 0.881 314 F N 1.512 121.585 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.577 177.509 175.800 0.222 0.000 1.122 314 F CA -0.407 57.742 58.000 0.248 0.000 1.139 314 F CB 1.090 40.294 39.000 0.340 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.470 121.798 120.200 0.212 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.112 176.026 176.600 -0.771 0.000 1.007 315 E CA 0.277 56.575 56.400 -0.170 0.000 0.890 315 E CB 0.476 30.070 29.700 -0.178 0.000 0.891 315 E HN 0.520 nan 8.360 nan 0.000 0.496 316 H N 0.485 119.385 119.070 -0.283 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.848 174.357 175.328 -0.205 0.000 1.019 316 H CA -0.434 55.382 56.048 -0.387 0.000 1.213 316 H CB 0.763 30.361 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.224 120.225 119.070 -0.115 0.000 2.641 317 H HA 0.372 4.928 4.556 0.000 0.000 0.295 317 H C 0.249 175.645 175.328 0.113 0.000 1.070 317 H CA -0.830 55.152 56.048 -0.109 0.000 1.257 317 H CB 0.876 30.318 29.762 -0.534 0.000 1.393 317 H HN 0.672 nan 8.280 nan 0.000 0.464 318 A N 3.914 126.931 122.820 0.329 0.000 2.566 318 A HA 0.182 4.502 4.320 0.000 0.000 0.245 318 A C 0.149 177.906 177.584 0.288 0.000 1.056 318 A CA 0.285 52.462 52.037 0.232 0.000 0.757 318 A CB -0.083 18.926 19.000 0.014 0.000 0.979 318 A HN 0.708 nan 8.150 nan 0.000 0.508 319 T N 2.011 116.706 114.554 0.235 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.389 174.414 174.700 0.172 0.000 1.031 319 T CA -0.178 62.077 62.100 0.259 0.000 0.993 319 T CB 1.443 70.491 68.868 0.300 0.000 1.045 319 T HN 1.355 nan 8.240 nan 0.000 0.454 320 V N 0.021 120.029 119.914 0.157 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.030 176.095 176.094 0.051 0.000 1.072 320 V CA -0.600 61.785 62.300 0.143 0.000 0.937 320 V CB 1.605 33.596 31.823 0.280 0.000 1.013 320 V HN 1.130 nan 8.190 nan 0.000 0.430 321 G N 1.931 110.669 108.800 -0.103 0.000 2.687 321 G HA2 0.771 4.731 3.960 0.000 0.000 0.291 321 G HA3 0.771 4.731 3.960 0.000 0.000 0.291 321 G C -1.901 172.769 174.900 -0.385 0.000 1.420 321 G CA -0.920 44.002 45.100 -0.298 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.517 120.475 121.223 -0.385 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.668 176.137 176.870 -0.109 0.000 0.995 322 L CA -0.809 53.886 54.840 -0.242 0.000 0.821 322 L CB 2.933 44.821 42.059 -0.284 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.690 117.220 114.554 -0.039 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.136 173.600 174.700 0.061 0.000 0.993 323 T CA -0.343 61.765 62.100 0.013 0.000 0.975 323 T CB 1.778 70.648 68.868 0.003 0.000 0.981 323 T HN 0.386 nan 8.240 nan 0.000 0.439 324 L N 3.912 125.191 121.223 0.093 0.000 2.409 324 L HA 0.706 5.046 4.340 0.000 0.000 0.272 324 L C -1.031 175.944 176.870 0.176 0.000 0.980 324 L CA -0.671 54.253 54.840 0.139 0.000 0.826 324 L CB 1.165 43.315 42.059 0.152 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.948 126.549 120.500 0.168 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.147 175.255 176.300 0.171 0.000 0.968 325 R CA -0.753 55.453 56.100 0.175 0.000 0.872 325 R CB 2.267 32.642 30.300 0.125 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.806 124.492 120.570 0.193 0.000 2.294 326 I HA 0.018 4.188 4.170 0.000 0.000 0.295 326 I C 1.235 177.419 176.117 0.111 0.000 1.098 326 I CA -0.135 61.263 61.300 0.162 0.000 1.277 326 I CB 0.859 38.965 38.000 0.176 0.000 1.434 326 I HN 0.526 nan 8.210 nan 0.000 0.498 327 E N 3.744 124.012 120.200 0.114 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.307 176.600 0.179 0.000 0.987 327 E CA 0.857 57.339 56.400 0.137 0.000 0.799 327 E CB 0.076 29.866 29.700 0.150 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.200 114.596 115.700 0.160 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.801 173.888 174.600 0.149 0.000 1.149 328 S CA -0.393 57.917 58.200 0.183 0.000 0.837 328 S CB 2.631 65.941 63.200 0.182 0.000 1.124 328 S HN 0.276 nan 8.310 nan 0.000 0.465 329 A N 0.517 123.439 122.820 0.169 0.000 2.566 329 A HA 0.749 5.069 4.320 0.000 0.000 0.290 329 A C -1.707 175.982 177.584 0.175 0.000 1.071 329 A CA -0.697 51.416 52.037 0.127 0.000 0.658 329 A CB 0.793 19.829 19.000 0.060 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.267 119.719 119.914 0.120 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.347 175.777 176.094 0.051 0.000 1.045 330 V CA -0.464 61.943 62.300 0.179 0.000 0.905 330 V CB 1.367 33.279 31.823 0.149 0.000 0.997 330 V HN 1.260 nan 8.190 nan 0.000 0.436 331 C N 2.897 122.247 119.300 0.084 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.361 176.451 174.990 0.166 0.000 1.191 331 C CA -0.355 58.646 59.018 -0.029 0.000 1.517 331 C CB 1.733 29.303 27.740 -0.284 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.163 121.422 120.200 0.099 0.000 2.358 332 E HA 0.044 4.394 4.350 0.000 0.000 0.195 332 E C 0.301 177.010 176.600 0.182 0.000 1.010 332 E CA 0.581 57.077 56.400 0.160 0.000 0.856 332 E CB 0.358 30.091 29.700 0.056 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.167 115.899 115.700 0.053 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.371 174.152 174.600 -0.129 0.000 1.115 333 S CA -0.927 57.265 58.200 -0.013 0.000 1.059 333 S CB 1.938 65.129 63.200 -0.014 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.914 121.711 119.914 -0.195 0.000 2.843 334 V HA 0.544 4.664 4.120 0.000 0.000 0.305 334 V C -0.399 175.782 176.094 0.146 0.000 1.065 334 V CA -0.020 62.177 62.300 -0.172 0.000 1.116 334 V CB -0.434 31.351 31.823 -0.064 0.000 0.968 334 V HN 0.724 nan 8.190 nan 0.000 0.487 335 L N 2.466 123.866 121.223 0.296 0.000 2.479 335 L HA 0.824 5.165 4.340 0.000 0.000 0.255 335 L C 0.167 177.178 176.870 0.235 0.000 1.026 335 L CA -0.741 54.243 54.840 0.240 0.000 0.842 335 L CB 2.083 44.091 42.059 -0.085 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.610 123.195 122.820 -0.392 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.984 176.476 177.584 -0.207 0.000 1.094 336 A CA -0.078 51.650 52.037 -0.516 0.000 0.807 336 A CB 0.477 18.685 19.000 -1.321 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.022 119.324 120.400 -0.090 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.172 176.432 176.300 -0.067 0.000 1.234 337 D CA 0.159 54.165 54.000 0.009 0.000 0.989 337 D CB 0.969 41.932 40.800 0.272 0.000 1.442 337 D HN 0.483 nan 8.370 nan 0.000 0.537 338 A N -0.675 122.109 122.820 -0.059 0.000 2.251 338 A HA 0.286 4.606 4.320 0.000 0.000 0.209 338 A C 1.270 178.859 177.584 0.007 0.000 1.187 338 A CA 0.743 52.740 52.037 -0.066 0.000 0.823 338 A CB -0.339 18.572 19.000 -0.148 0.000 0.846 338 A HN 0.359 nan 8.150 nan 0.000 0.486 339 S N -0.800 114.916 115.700 0.027 0.000 2.741 339 S HA 0.155 4.625 4.470 0.000 0.000 0.245 339 S C 0.622 175.195 174.600 -0.044 0.000 1.083 339 S CA -0.167 58.052 58.200 0.032 0.000 0.873 339 S CB 0.232 63.488 63.200 0.093 0.000 0.814 339 S HN 0.489 nan 8.310 nan 0.000 0.476 340 K N 2.373 122.722 120.400 -0.084 0.000 2.270 340 K HA 0.200 4.520 4.320 0.000 0.000 0.276 340 K C 0.732 177.211 176.600 -0.202 0.000 1.023 340 K CA 0.338 56.532 56.287 -0.155 0.000 0.955 340 K CB 0.648 33.033 32.500 -0.192 0.000 0.975 340 K HN 0.294 nan 8.250 nan 0.000 0.471 341 T N -0.810 113.608 114.554 -0.226 0.000 3.086 341 T HA 0.037 4.387 4.350 0.000 0.000 0.250 341 T C 1.489 175.996 174.700 -0.322 0.000 1.074 341 T CA -0.095 61.869 62.100 -0.227 0.000 0.988 341 T CB 0.026 68.795 68.868 -0.165 0.000 0.988 341 T HN 0.317 nan 8.240 nan 0.000 0.530 342 M N 1.207 120.510 119.600 -0.496 0.000 2.082 342 M HA 0.048 4.528 4.480 0.000 0.000 0.258 342 M C 1.969 177.819 176.300 -0.749 0.000 1.071 342 M CA 1.468 56.312 55.300 -0.759 0.000 1.103 342 M CB -1.017 30.793 32.600 -1.317 0.000 1.307 342 M HN 0.351 nan 8.290 nan 0.000 0.409 343 L N 0.026 120.782 121.223 -0.779 0.000 2.012 343 L HA -0.152 4.188 4.340 0.000 0.000 0.210 343 L C 2.336 179.113 176.870 -0.155 0.000 1.073 343 L CA 2.327 56.998 54.840 -0.282 0.000 0.748 343 L CB -1.142 40.806 42.059 -0.184 0.000 0.891 343 L HN 0.293 nan 8.230 nan 0.000 0.431 344 A N -0.592 122.116 122.820 -0.186 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.124 179.651 177.584 -0.094 0.000 1.175 344 A CA 1.832 53.799 52.037 -0.116 0.000 0.628 344 A CB -0.782 18.149 19.000 -0.116 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.171 118.795 118.700 -0.127 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.311 175.510 -0.033 0.000 1.036 345 N CA 1.726 54.725 53.050 -0.085 0.000 0.846 345 N CB -0.519 37.900 38.487 -0.113 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.399 121.298 119.914 -0.025 0.000 2.295 346 V HA -0.203 3.917 4.120 0.000 0.000 0.246 346 V C 2.280 178.395 176.094 0.036 0.000 1.049 346 V CA 1.838 64.163 62.300 0.042 0.000 1.024 346 V CB -1.022 30.866 31.823 0.107 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.348 114.213 114.554 0.012 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.839 174.700 0.013 0.000 1.039 347 T CA 1.830 63.938 62.100 0.014 0.000 1.142 347 T CB -0.261 68.611 68.868 0.006 0.000 0.866 347 T HN 0.482 nan 8.240 nan 0.000 0.444 348 S N 0.775 116.474 115.700 -0.003 0.000 2.368 348 S HA -0.055 4.415 4.470 0.000 0.000 0.224 348 S C 2.333 176.934 174.600 0.002 0.000 1.029 348 S CA 0.689 58.882 58.200 -0.013 0.000 0.988 348 S CB -0.436 62.747 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.016 121.958 119.914 0.047 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.431 178.630 176.094 0.175 0.000 1.051 349 V CA 1.641 64.021 62.300 0.133 0.000 1.036 349 V CB -0.598 31.323 31.823 0.164 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.420 120.156 120.500 0.126 0.000 2.081 350 R HA -0.192 4.148 4.340 0.000 0.000 0.235 350 R C 2.430 178.784 176.300 0.091 0.000 1.131 350 R CA 1.682 57.859 56.100 0.129 0.000 0.960 350 R CB -0.321 30.043 30.300 0.106 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.177 120.001 119.800 0.039 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.083 178.055 176.000 -0.046 0.000 0.975 351 Q CA 1.370 57.176 55.803 0.005 0.000 0.836 351 Q CB -0.032 28.700 28.738 -0.010 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.141 120.266 120.200 -0.125 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.658 177.012 176.600 -0.410 0.000 0.994 352 E CA 1.011 57.223 56.400 -0.313 0.000 0.801 352 E CB 0.054 29.460 29.700 -0.489 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.535 119.779 120.300 0.023 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.702 176.619 175.900 0.029 0.000 1.186 353 Y CA 0.005 58.121 58.100 0.027 0.000 1.266 353 Y CB 0.474 38.953 38.460 0.030 0.000 1.101 353 Y HN 0.123 nan 8.280 nan 0.000 0.517 354 A N 0.536 123.416 122.820 0.100 0.000 2.704 354 A HA -0.231 4.089 4.320 0.000 0.000 0.299 354 A C 0.116 177.760 177.584 0.100 0.000 1.507 354 A CA 0.209 52.295 52.037 0.081 0.000 0.776 354 A CB -2.324 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 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.335 174.835 176.117 0.089 0.000 1.140 355 I CA -1.579 59.788 61.300 0.110 0.000 1.420 355 I CB -0.324 37.752 38.000 0.126 0.000 1.387 355 I HN 0.189 nan 8.210 nan 0.000 0.553 356 P HA 0.093 nan 4.420 nan 0.000 0.269 356 P C -0.341 177.004 177.300 0.075 0.000 1.215 356 P CA -0.415 62.725 63.100 0.066 0.000 0.780 356 P CB 0.465 32.198 31.700 0.055 0.000 0.898 357 V N 1.888 121.844 119.914 0.070 0.000 2.673 357 V HA 0.283 4.403 4.120 0.000 0.000 0.303 357 V C 1.260 177.397 176.094 0.071 0.000 1.046 357 V CA 0.903 63.251 62.300 0.080 0.000 1.126 357 V CB 0.115 31.979 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.507 113.357 108.800 0.083 0.000 2.795 358 G HA2 0.555 4.516 3.960 0.000 0.000 0.267 358 G HA3 0.555 4.516 3.960 0.000 0.000 0.267 358 G C -1.553 173.362 174.900 0.025 0.000 1.362 358 G CA -0.559 44.572 45.100 0.051 0.000 1.048 358 G HN 0.569 nan 8.290 nan 0.000 0.547 359 P HA 0.075 nan 4.420 nan 0.000 0.240 359 P C 1.239 178.500 177.300 -0.065 0.000 1.190 359 P CA 0.352 63.436 63.100 -0.027 0.000 0.781 359 P CB 0.571 32.252 31.700 -0.032 0.000 0.931 360 V N -0.956 118.878 119.914 -0.133 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.295 177.275 176.094 -0.190 0.000 1.081 360 V CA 0.625 62.768 62.300 -0.261 0.000 1.107 360 V CB -0.803 30.693 31.823 -0.545 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.395 122.369 119.950 0.040 0.000 2.389 361 F HA 0.377 4.904 4.527 0.000 0.000 0.337 361 F C -1.685 174.137 175.800 0.036 0.000 1.112 361 F CA -2.343 55.683 58.000 0.043 0.000 1.192 361 F CB 0.293 39.331 39.000 0.064 0.000 1.185 361 F HN 0.078 nan 8.300 nan 0.000 0.552 362 P HA 0.115 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.683 177.300 0.128 0.000 1.230 362 P CA -1.407 61.773 63.100 0.135 0.000 0.788 362 P CB -0.077 31.677 31.700 0.089 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.043 178.388 177.300 0.074 0.000 1.182 363 P CA 1.491 64.639 63.100 0.080 0.000 0.761 363 P CB -0.302 31.433 31.700 0.059 0.000 0.795 364 G N 3.826 112.670 108.800 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 0.616 175.552 174.900 0.060 0.000 0.986 364 G CA 0.131 45.267 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.793 118.845 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.866 176.300 0.084 0.000 0.487 365 M CA 0.887 56.204 55.300 0.027 0.000 0.553 365 M CB -2.555 30.032 32.600 -0.022 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.057 119.808 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.100 176.682 175.510 0.120 0.000 1.310 366 N CA 0.493 53.602 53.050 0.099 0.000 0.877 366 N CB 0.229 38.755 38.487 0.064 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.205 125.501 121.300 -0.007 0.000 2.355 367 W HA -0.200 4.460 4.660 0.000 0.000 0.309 367 W C 1.399 177.916 176.519 -0.004 0.000 1.206 367 W CA 1.270 58.603 57.345 -0.019 0.000 1.284 367 W CB -0.277 29.179 29.460 -0.006 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.199 115.751 114.554 -0.004 0.000 2.665 368 T HA -0.238 4.112 4.350 0.000 0.000 0.268 368 T C 1.076 175.683 174.700 -0.154 0.000 1.035 368 T CA 2.165 64.223 62.100 -0.071 0.000 1.151 368 T CB -0.583 68.345 68.868 0.100 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.735 121.082 120.400 -0.088 0.000 2.117 369 D HA -0.015 4.625 4.640 0.000 0.000 0.197 369 D C 2.098 178.308 176.300 -0.151 0.000 0.987 369 D CA 0.548 54.504 54.000 -0.073 0.000 0.829 369 D CB -0.498 40.295 40.800 -0.011 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.100 121.169 121.223 -0.257 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.268 178.794 176.870 -0.572 0.000 1.071 370 L CA 0.870 55.496 54.840 -0.355 0.000 0.745 370 L CB -0.110 41.695 42.059 -0.424 0.000 0.892 370 L HN -0.023 nan 8.230 nan 0.000 0.431 371 I N -0.827 119.172 120.570 -0.951 0.000 2.493 371 I HA -0.236 3.934 4.170 0.000 0.000 0.254 371 I C 2.208 178.139 176.117 -0.310 0.000 1.160 371 I CA 1.537 62.342 61.300 -0.825 0.000 1.445 371 I CB -0.235 37.165 38.000 -0.999 0.000 1.086 371 I HN 0.190 nan 8.210 nan 0.000 0.433 372 T N 1.262 115.683 114.554 -0.221 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.905 175.586 174.700 -0.032 0.000 1.040 372 T CA 1.190 63.243 62.100 -0.077 0.000 1.141 372 T CB -0.191 68.651 68.868 -0.042 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.839 119.520 118.700 -0.032 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.345 174.211 175.510 0.076 0.000 1.706 373 N CA -0.153 52.907 53.050 0.017 0.000 0.904 373 N CB 0.323 38.816 38.487 0.010 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.219 122.462 120.300 -0.096 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.912 176.774 175.900 -0.064 0.000 1.292 374 Y CA -0.642 57.400 58.100 -0.097 0.000 1.840 374 Y CB -0.009 38.376 38.460 -0.125 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.694 118.426 115.700 0.054 0.000 2.589 375 S HA 0.142 4.612 4.470 0.000 0.000 0.265 375 S C -1.825 172.690 174.600 -0.142 0.000 1.342 375 S CA -1.200 56.969 58.200 -0.052 0.000 1.005 375 S CB 1.242 64.426 63.200 -0.026 0.000 0.909 375 S HN 0.392 nan 8.310 nan 0.000 0.555 376 P HA -0.080 nan 4.420 nan 0.000 0.215 376 P C 1.844 179.068 177.300 -0.126 0.000 1.153 376 P CA 1.394 64.399 63.100 -0.160 0.000 0.853 376 P CB -0.121 31.509 31.700 -0.117 0.000 0.788 377 S N -0.804 114.840 115.700 -0.094 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.539 174.600 -0.092 0.000 1.032 377 S CA 1.108 59.253 58.200 -0.091 0.000 1.005 377 S CB -0.542 62.601 63.200 -0.095 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.761 121.235 120.500 -0.045 0.000 2.096 378 R HA -0.086 4.254 4.340 0.000 0.000 0.235 378 R C 2.450 178.885 176.300 0.225 0.000 1.127 378 R CA 1.536 57.686 56.100 0.083 0.000 0.968 378 R CB -0.653 29.797 30.300 0.250 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.015 121.236 120.200 0.035 0.000 2.072 379 E HA -0.180 4.170 4.350 0.000 0.000 0.191 379 E C 1.123 177.727 176.600 0.006 0.000 0.985 379 E CA 1.340 57.711 56.400 -0.050 0.000 0.801 379 E CB 0.118 29.520 29.700 -0.496 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.452 120.834 120.400 -0.030 0.000 2.117 380 D HA -0.138 4.502 4.640 0.000 0.000 0.197 380 D C 1.709 178.057 176.300 0.079 0.000 0.987 380 D CA 0.725 54.723 54.000 -0.005 0.000 0.829 380 D CB -0.403 40.373 40.800 -0.040 0.000 0.961 380 D HN 0.216 nan 8.370 nan 0.000 0.460 381 N N 0.615 119.360 118.700 0.074 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.028 177.760 175.510 0.371 0.000 1.024 381 N CA 0.306 53.443 53.050 0.146 0.000 0.852 381 N CB -0.185 38.216 38.487 -0.144 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.490 122.949 121.223 0.395 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.595 179.429 176.870 -0.060 0.000 1.077 382 L CA 1.436 56.338 54.840 0.103 0.000 0.747 382 L CB -0.382 41.647 42.059 -0.050 0.000 0.896 382 L HN 0.295 nan 8.230 nan 0.000 0.432 383 Q N -0.185 119.663 119.800 0.080 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.313 178.558 176.000 0.408 0.000 0.974 383 Q CA 1.554 57.486 55.803 0.214 0.000 0.840 383 Q CB -0.024 28.823 28.738 0.181 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.409 120.330 120.500 0.399 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.141 178.649 176.300 0.348 0.000 1.134 384 R CA 1.510 57.895 56.100 0.476 0.000 0.952 384 R CB -0.310 30.219 30.300 0.382 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.428 120.542 119.914 0.333 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.963 178.306 176.094 0.415 0.000 1.051 385 V CA 1.678 64.172 62.300 0.323 0.000 1.048 385 V CB -0.368 31.660 31.823 0.342 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.176 119.891 119.950 0.196 0.000 2.163 386 F HA -0.173 4.354 4.527 0.000 0.000 0.297 386 F C 2.538 178.430 175.800 0.153 0.000 1.094 386 F CA 1.386 59.481 58.000 0.159 0.000 1.290 386 F CB -0.311 38.848 39.000 0.266 0.000 1.017 386 F HN 0.146 nan 8.300 nan 0.000 0.483 387 T N -0.197 114.659 114.554 0.505 0.000 2.746 387 T HA -0.157 4.193 4.350 0.000 0.000 0.267 387 T C 2.025 176.822 174.700 0.163 0.000 1.039 387 T CA 1.150 63.489 62.100 0.399 0.000 1.142 387 T CB -0.506 68.631 68.868 0.449 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.643 121.636 119.914 0.133 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.886 178.995 176.094 0.026 0.000 1.047 388 V CA 1.571 63.903 62.300 0.053 0.000 1.035 388 V CB -1.178 30.674 31.823 0.049 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N 0.817 123.655 122.820 0.030 0.000 1.933 389 A HA -0.220 4.100 4.320 0.000 0.000 0.218 389 A C 2.542 180.065 177.584 -0.101 0.000 1.175 389 A CA 2.323 54.334 52.037 -0.044 0.000 0.628 389 A CB -0.732 18.216 19.000 -0.086 0.000 0.814 389 A HN 0.692 nan 8.150 nan 0.000 0.444 390 S N -0.233 115.384 115.700 -0.139 0.000 2.402 390 S HA -0.048 4.422 4.470 0.000 0.000 0.229 390 S C 1.834 176.408 174.600 -0.043 0.000 1.021 390 S CA 1.245 59.333 58.200 -0.186 0.000 0.974 390 S CB -0.645 62.338 63.200 -0.362 0.000 0.800 390 S HN 0.478 nan 8.310 nan 0.000 0.484 391 I N 1.573 122.153 120.570 0.017 0.000 2.286 391 I HA -0.082 4.088 4.170 0.000 0.000 0.245 391 I C 3.026 179.146 176.117 0.005 0.000 1.104 391 I CA 1.280 62.620 61.300 0.066 0.000 1.397 391 I CB -0.285 37.761 38.000 0.078 0.000 1.072 391 I HN 0.300 nan 8.210 nan 0.000 0.417 392 R N 0.519 121.006 120.500 -0.022 0.000 2.081 392 R HA -0.184 4.156 4.340 0.000 0.000 0.235 392 R C 2.337 178.614 176.300 -0.038 0.000 1.131 392 R CA 1.788 57.866 56.100 -0.037 0.000 0.960 392 R CB -0.277 29.999 30.300 -0.040 0.000 0.856 392 R HN 0.148 nan 8.270 nan 0.000 0.436 393 S N 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61.640 62.300 -0.014 0.000 0.842 396 V CB 1.749 33.565 31.823 -0.012 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.388 120.400 -0.019 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 397 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543