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_C 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 -0.391 0.000 1.302 2 D N 1.605 121.906 120.400 -0.164 0.000 2.172 2 D HA -0.147 4.493 4.640 0.000 0.000 0.196 2 D C 1.669 178.011 176.300 0.071 0.000 0.999 2 D CA 2.263 56.231 54.000 -0.054 0.000 0.856 2 D CB -1.286 39.532 40.800 0.030 0.000 0.934 2 D HN 0.360 nan 8.370 nan 0.000 0.453 3 V N 0.707 120.651 119.914 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 2.009 64.357 62.300 0.080 0.000 1.019 3 V CB -1.116 30.743 31.823 0.059 0.000 0.646 3 V HN 0.251 nan 8.190 nan 0.000 0.455 4 L N -0.394 120.844 121.223 0.024 0.000 2.026 4 L HA -0.318 4.022 4.340 0.000 0.000 0.231 4 L C 2.242 179.141 176.870 0.049 0.000 1.095 4 L CA 2.900 57.744 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 0.532 120.804 120.300 -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 2.393 60.487 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 0.767 116.434 115.700 -0.055 0.000 2.412 6 S HA -0.349 4.121 4.470 0.000 0.000 0.246 6 S C 2.068 176.596 174.600 -0.121 0.000 1.073 6 S CA 2.278 60.430 58.200 -0.081 0.000 1.186 6 S CB -1.156 62.104 63.200 0.100 0.000 1.084 6 S HN 0.566 nan 8.310 nan 0.000 0.434 7 L N 0.905 122.103 121.223 -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 41.109 42.059 0.039 0.000 0.897 7 L HN 0.299 nan 8.230 nan 0.000 0.443 8 S N -0.616 115.022 115.700 -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 0.917 59.054 58.200 -0.106 0.000 0.956 8 S CB -0.227 62.903 63.200 -0.118 0.000 0.918 8 S HN 0.200 nan 8.310 nan 0.000 0.470 9 K N 1.531 121.783 120.400 -0.246 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 1.714 57.930 56.287 -0.119 0.000 0.932 9 K CB -0.885 31.520 32.500 -0.159 0.000 0.735 9 K HN 0.321 nan 8.250 nan 0.000 0.468 10 T N 0.742 115.248 114.554 -0.081 0.000 2.639 10 T HA -0.075 4.275 4.350 0.000 0.000 0.261 10 T C 1.675 176.331 174.700 -0.074 0.000 1.053 10 T CA 1.633 63.657 62.100 -0.127 0.000 1.158 10 T CB -0.230 68.573 68.868 -0.108 0.000 0.863 10 T HN 0.143 nan 8.240 nan 0.000 0.413 11 L N 0.860 122.057 121.223 -0.043 0.000 2.012 11 L HA -0.128 4.212 4.340 0.000 0.000 0.210 11 L C 2.695 179.528 176.870 -0.062 0.000 1.073 11 L CA 1.520 56.332 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 0.764 121.138 120.400 -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 0.114 nan 8.250 nan 0.000 0.442 13 D N -0.118 120.275 120.400 -0.011 0.000 2.393 13 D HA -0.128 4.512 4.640 0.000 0.000 0.220 13 D C 1.119 177.387 176.300 -0.054 0.000 0.974 13 D CA 0.976 54.977 54.000 0.002 0.000 0.931 13 D CB 0.133 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 -0.097 122.663 122.820 -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 -0.223 120.206 120.500 -0.118 0.000 2.355 15 R HA -0.133 4.207 4.340 0.000 0.000 0.219 15 R C 0.514 176.779 176.300 -0.059 0.000 1.107 15 R CA 1.567 57.617 56.100 -0.084 0.000 1.021 15 R CB -0.125 30.141 30.300 -0.056 0.000 0.852 15 R HN 0.529 nan 8.270 nan 0.000 0.475 16 D N -0.434 119.933 120.400 -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 0.737 54.716 54.000 -0.035 0.000 0.958 16 D CB 0.024 40.810 40.800 -0.023 0.000 1.113 16 D HN 0.096 nan 8.370 nan 0.000 0.471 17 K N 0.411 120.788 120.400 -0.039 0.000 2.525 17 K HA 0.167 4.487 4.320 0.000 0.000 0.192 17 K C 0.219 176.800 176.600 -0.031 0.000 1.029 17 K CA 0.243 56.511 56.287 -0.031 0.000 1.029 17 K CB 0.492 32.975 32.500 -0.029 0.000 0.814 17 K HN 0.164 nan 8.250 nan 0.000 0.503 18 I N 2.037 122.579 120.570 -0.047 0.000 2.371 18 I HA 0.135 4.305 4.170 0.000 0.000 0.282 18 I C -0.575 175.535 176.117 -0.012 0.000 1.031 18 I CA -0.878 60.404 61.300 -0.030 0.000 1.180 18 I CB 1.070 39.015 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 0.400 4.520 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 -1.154 61.159 62.300 0.021 0.000 1.023 19 V CB 1.804 33.631 31.823 0.006 0.000 1.059 19 V HN 0.677 nan 8.190 nan 0.000 0.435 20 E N 1.021 121.244 120.200 0.038 0.000 2.786 20 E HA 0.291 4.641 4.350 0.000 0.000 0.229 20 E C 0.961 177.580 176.600 0.031 0.000 1.181 20 E CA 1.509 57.934 56.400 0.040 0.000 0.945 20 E CB -0.719 28.998 29.700 0.028 0.000 1.004 20 E HN 1.351 nan 8.360 nan 0.000 0.515 21 G N 2.800 111.621 108.800 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 -0.241 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 1.465 116.033 114.554 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 0.886 62.999 62.100 0.022 0.000 1.142 22 T CB -0.248 68.632 68.868 0.020 0.000 1.081 22 T HN 0.594 nan 8.240 nan 0.000 0.503 23 L N 3.874 125.114 121.223 0.029 0.000 2.395 23 L HA 0.255 4.595 4.340 0.000 0.000 0.269 23 L C 1.174 178.091 176.870 0.078 0.000 1.133 23 L CA -0.734 54.135 54.840 0.048 0.000 0.812 23 L CB 0.696 42.776 42.059 0.035 0.000 1.125 23 L HN 0.862 nan 8.230 nan 0.000 0.452 24 Y N 2.009 122.286 120.300 -0.039 0.000 2.053 24 Y HA -0.357 4.193 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 1.968 60.045 58.100 -0.040 0.000 1.125 24 Y CB -0.396 38.030 38.460 -0.057 0.000 0.969 24 Y HN 0.799 nan 8.280 nan 0.000 0.492 25 S N 0.444 116.135 115.700 -0.016 0.000 2.448 25 S HA -0.306 4.164 4.470 0.000 0.000 0.247 25 S C 1.430 175.956 174.600 -0.124 0.000 1.033 25 S CA 1.706 59.850 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 1.334 119.975 118.700 -0.098 0.000 2.422 26 N HA 0.065 4.805 4.740 0.000 0.000 0.181 26 N C 1.521 176.972 175.510 -0.099 0.000 1.080 26 N CA 1.205 54.212 53.050 -0.072 0.000 0.893 26 N CB 0.248 38.713 38.487 -0.036 0.000 0.973 26 N HN 0.711 nan 8.380 nan 0.000 0.456 27 V N -2.452 117.355 119.914 -0.180 0.000 3.548 27 V HA 0.164 4.284 4.120 0.000 0.000 0.279 27 V C 2.198 178.118 176.094 -0.290 0.000 1.446 27 V CA 0.531 62.723 62.300 -0.180 0.000 1.023 27 V CB 0.024 31.772 31.823 -0.125 0.000 0.820 27 V HN 0.125 nan 8.190 nan 0.000 0.438 28 S N 1.761 117.156 115.700 -0.509 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 2.388 60.250 58.200 -0.564 0.000 1.108 28 S CB -1.167 61.761 63.200 -0.454 0.000 0.975 28 S HN 0.661 nan 8.310 nan 0.000 0.442 29 D N 1.188 121.514 120.400 -0.124 0.000 2.182 29 D HA -0.030 4.610 4.640 0.000 0.000 0.201 29 D C 1.890 178.186 176.300 -0.006 0.000 0.986 29 D CA 1.147 55.130 54.000 -0.030 0.000 0.847 29 D CB -0.334 40.470 40.800 0.007 0.000 0.942 29 D HN 0.390 nan 8.370 nan 0.000 0.467 30 L N 0.976 122.176 121.223 -0.037 0.000 2.022 30 L HA -0.101 4.239 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 1.025 55.843 54.840 -0.036 0.000 0.749 30 L CB -0.684 41.345 42.059 -0.050 0.000 0.903 30 L HN -0.146 nan 8.230 nan 0.000 0.439 31 I N 0.126 120.674 120.570 -0.035 0.000 2.203 31 I HA -0.436 3.734 4.170 0.000 0.000 0.237 31 I C 2.567 178.748 176.117 0.106 0.000 0.993 31 I CA 1.615 62.948 61.300 0.055 0.000 1.277 31 I CB -1.766 36.296 38.000 0.104 0.000 0.984 31 I HN 0.474 nan 8.210 nan 0.000 0.402 32 Q N 0.135 119.971 119.800 0.060 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.127 178.143 176.000 0.028 0.000 1.031 32 Q CA 2.615 58.450 55.803 0.052 0.000 0.886 32 Q CB -0.975 27.783 28.738 0.034 0.000 0.982 32 Q HN 0.617 nan 8.270 nan 0.000 0.417 33 Q N 0.151 119.941 119.800 -0.017 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.789 177.742 176.000 -0.079 0.000 1.015 33 Q CA 2.296 58.041 55.803 -0.097 0.000 0.890 33 Q CB -0.880 27.689 28.738 -0.282 0.000 0.966 33 Q HN 0.348 nan 8.270 nan 0.000 0.412 34 F N 0.995 120.827 119.950 -0.196 0.000 2.000 34 F HA -0.303 4.224 4.527 0.000 0.000 0.296 34 F C 1.947 177.665 175.800 -0.135 0.000 1.159 34 F CA 2.385 60.272 58.000 -0.188 0.000 1.183 34 F CB -1.021 37.880 39.000 -0.165 0.000 0.959 34 F HN 0.247 nan 8.300 nan 0.000 0.490 35 N N 0.389 119.044 118.700 -0.075 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 2.061 55.022 53.050 -0.147 0.000 0.880 35 N CB -1.099 37.396 38.487 0.014 0.000 1.069 35 N HN 0.428 nan 8.380 nan 0.000 0.461 36 Q N 1.105 120.840 119.800 -0.108 0.000 2.207 36 Q HA -0.232 4.108 4.340 0.000 0.000 0.215 36 Q C 2.001 177.916 176.000 -0.141 0.000 1.006 36 Q CA 2.062 57.808 55.803 -0.095 0.000 0.903 36 Q CB -0.496 28.202 28.738 -0.066 0.000 0.947 36 Q HN 0.552 nan 8.270 nan 0.000 0.414 37 M N -0.678 118.792 119.600 -0.216 0.000 2.139 37 M HA -0.152 4.328 4.480 0.000 0.000 0.260 37 M C 1.954 178.127 176.300 -0.212 0.000 1.078 37 M CA 2.181 57.345 55.300 -0.226 0.000 1.106 37 M CB -0.317 32.091 32.600 -0.319 0.000 1.275 37 M HN 0.394 nan 8.290 nan 0.000 0.425 38 I N 0.817 121.200 120.570 -0.312 0.000 2.178 38 I HA -0.445 3.725 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 2.084 63.286 61.300 -0.162 0.000 1.294 38 I CB -1.030 36.849 38.000 -0.201 0.000 0.996 38 I HN 0.482 nan 8.210 nan 0.000 0.415 39 I N 0.422 120.940 120.570 -0.087 0.000 2.052 39 I HA -0.327 3.843 4.170 0.000 0.000 0.235 39 I C 2.650 178.706 176.117 -0.101 0.000 1.046 39 I CA 2.280 63.543 61.300 -0.063 0.000 1.308 39 I CB -0.981 36.980 38.000 -0.065 0.000 1.031 39 I HN 0.274 nan 8.210 nan 0.000 0.395 40 T N 1.044 115.507 114.554 -0.151 0.000 2.721 40 T HA -0.221 4.129 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 -1.453 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 -0.070 4.670 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 0.131 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 1.946 110.841 108.800 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 1.492 120.265 118.700 0.122 0.000 2.467 44 N HA 0.467 5.207 4.740 0.000 0.000 0.262 44 N C -0.244 175.452 175.510 0.310 0.000 1.234 44 N CA 0.427 53.582 53.050 0.174 0.000 0.952 44 N CB 1.349 39.958 38.487 0.204 0.000 1.158 44 N HN 0.684 nan 8.380 nan 0.000 0.463 45 E N 0.283 120.657 120.200 0.290 0.000 2.293 45 E HA 0.470 4.820 4.350 0.000 0.000 0.270 45 E C -1.414 175.406 176.600 0.367 0.000 0.879 45 E CA -0.437 56.194 56.400 0.386 0.000 0.756 45 E CB 1.064 30.895 29.700 0.219 0.000 1.208 45 E HN 0.244 nan 8.360 nan 0.000 0.428 46 F N 1.023 121.149 119.950 0.293 0.000 2.654 46 F HA 0.481 5.008 4.527 0.000 0.000 0.334 46 F C -0.526 175.491 175.800 0.363 0.000 1.078 46 F CA -0.610 57.589 58.000 0.331 0.000 0.986 46 F CB 2.111 41.380 39.000 0.448 0.000 1.362 46 F HN 0.402 nan 8.300 nan 0.000 0.498 47 Q N 0.997 121.114 119.800 0.528 0.000 2.313 47 Q HA 0.511 4.851 4.340 0.000 0.000 0.255 47 Q C -1.735 174.463 176.000 0.330 0.000 0.944 47 Q CA -0.564 55.456 55.803 0.363 0.000 0.881 47 Q CB 2.124 30.968 28.738 0.177 0.000 1.375 47 Q HN 0.840 nan 8.270 nan 0.000 0.422 48 T N 0.311 115.078 114.554 0.354 0.000 2.907 48 T HA 0.936 5.286 4.350 0.000 0.000 0.292 48 T C 0.406 175.186 174.700 0.133 0.000 1.043 48 T CA 0.208 62.449 62.100 0.235 0.000 1.003 48 T CB 1.701 70.739 68.868 0.283 0.000 1.084 48 T HN 1.297 nan 8.240 nan 0.000 0.483 49 G N 0.140 108.972 108.800 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 0.535 175.443 174.900 0.014 0.000 1.331 49 G CA 0.570 45.673 45.100 0.005 0.000 0.891 49 G HN 2.561 nan 8.290 nan 0.000 0.539 50 G N -1.571 107.231 108.800 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 0.686 45.794 45.100 0.013 0.000 0.645 50 G HN 2.037 nan 8.290 nan 0.000 0.498 51 I N 1.140 121.717 120.570 0.012 0.000 2.460 51 I HA 0.578 4.748 4.170 0.000 0.000 0.298 51 I C 1.316 177.456 176.117 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 0.542 175.487 174.900 0.074 0.000 1.270 52 G CA 0.541 45.681 45.100 0.066 0.000 0.988 52 G HN 0.738 nan 8.290 nan 0.000 0.551 53 N N 0.443 119.211 118.700 0.113 0.000 2.362 53 N HA 0.146 4.886 4.740 0.000 0.000 0.204 53 N C 0.384 175.995 175.510 0.167 0.000 1.166 53 N CA 0.036 53.166 53.050 0.135 0.000 0.831 53 N CB -0.182 38.397 38.487 0.152 0.000 1.008 53 N HN 0.403 nan 8.380 nan 0.000 0.472 54 L N 2.064 123.334 121.223 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 -1.586 53.212 54.840 -0.070 0.000 0.831 54 L CB 0.615 42.554 42.059 -0.200 0.000 1.159 54 L HN -0.109 nan 8.230 nan 0.000 0.442 55 P HA 0.162 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 0.186 63.282 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 2.769 123.332 120.570 -0.013 0.000 2.353 56 I HA 0.433 4.603 4.170 0.000 0.000 0.293 56 I C 0.692 176.779 176.117 -0.052 0.000 0.992 56 I CA -0.387 60.908 61.300 -0.008 0.000 1.268 56 I CB 0.951 38.949 38.000 -0.004 0.000 1.387 56 I HN 0.153 nan 8.210 nan 0.000 0.478 57 R N 4.355 124.821 120.500 -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 -0.393 0.000 0.998 57 R CA -0.972 54.950 56.100 -0.297 0.000 0.895 57 R CB 2.078 32.108 30.300 -0.451 0.000 1.195 57 R HN 0.554 nan 8.270 nan 0.000 0.450 58 N N 1.204 119.605 118.700 -0.498 0.000 2.417 58 N HA 0.508 5.248 4.740 0.000 0.000 0.300 58 N C -1.519 173.701 175.510 -0.484 0.000 1.102 58 N CA -0.440 52.448 53.050 -0.270 0.000 0.886 58 N CB 1.063 39.516 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 -0.724 175.961 176.519 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 30.219 29.460 0.006 0.000 1.416 59 W HN 0.350 nan 8.180 nan 0.000 0.503 60 N N 0.803 119.752 118.700 0.415 0.000 2.380 60 N HA 0.753 5.493 4.740 0.000 0.000 0.290 60 N C -1.805 173.892 175.510 0.313 0.000 1.236 60 N CA -0.765 52.542 53.050 0.427 0.000 0.780 60 N CB 1.710 40.346 38.487 0.249 0.000 1.438 60 N HN 0.116 nan 8.380 nan 0.000 0.491 61 F N 0.070 120.155 119.950 0.225 0.000 2.547 61 F HA 0.437 4.964 4.527 0.000 0.000 0.316 61 F C -0.555 175.419 175.800 0.290 0.000 1.121 61 F CA -0.765 57.416 58.000 0.302 0.000 0.911 61 F CB 1.749 40.819 39.000 0.117 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 0.033 0.000 1.368 62 D CA 0.135 54.263 54.000 0.214 0.000 0.871 62 D CB 0.222 41.034 40.800 0.020 0.000 1.516 62 D HN 0.165 nan 8.370 nan 0.000 0.544 63 F N 0.209 120.194 119.950 0.059 0.000 2.561 63 F HA 0.653 5.180 4.527 0.000 0.000 0.321 63 F C 1.311 177.126 175.800 0.026 0.000 1.065 63 F CA -0.613 57.410 58.000 0.038 0.000 0.934 63 F CB 1.812 40.858 39.000 0.076 0.000 1.215 63 F HN 0.075 nan 8.300 nan 0.000 0.471 64 G N 1.466 110.357 108.800 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 0.035 175.009 174.900 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 -0.938 120.341 121.223 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 -0.505 54.394 54.840 0.098 0.000 1.230 65 L CB 0.096 42.201 42.059 0.078 0.000 2.044 65 L HN 0.200 nan 8.230 nan 0.000 0.484 66 L N -0.531 120.791 121.223 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 -0.762 54.213 54.840 0.224 0.000 0.819 66 L CB 1.737 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 0.188 109.163 108.800 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 0.038 45.217 45.100 0.131 0.000 1.406 67 G HN 0.780 nan 8.290 nan 0.000 0.445 68 T N -0.328 114.226 114.554 0.001 0.000 3.252 68 T HA -0.013 4.337 4.350 0.000 0.000 0.250 68 T C 2.051 176.525 174.700 -0.376 0.000 1.123 68 T CA 0.764 62.823 62.100 -0.068 0.000 1.006 68 T CB -0.043 68.884 68.868 0.098 0.000 0.992 68 T HN 0.533 nan 8.240 nan 0.000 0.547 69 T N 1.160 115.526 114.554 -0.312 0.000 2.673 69 T HA 0.200 4.550 4.350 0.000 0.000 0.248 69 T C 1.110 175.556 174.700 -0.425 0.000 1.080 69 T CA -0.304 61.613 62.100 -0.305 0.000 1.203 69 T CB -0.945 67.818 68.868 -0.176 0.000 0.893 69 T HN 0.358 nan 8.240 nan 0.000 0.404 70 L N 1.475 122.465 121.223 -0.387 0.000 2.637 70 L HA -0.069 4.271 4.340 0.000 0.000 0.323 70 L C 1.700 178.352 176.870 -0.363 0.000 1.289 70 L CA -0.153 54.478 54.840 -0.349 0.000 0.847 70 L CB 0.065 41.901 42.059 -0.370 0.000 1.070 70 L HN 0.358 nan 8.230 nan 0.000 0.548 71 L N 1.899 123.001 121.223 -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 -1.309 117.356 118.700 -0.059 0.000 2.566 72 N HA 0.528 5.268 4.740 0.000 0.000 0.299 72 N C -1.288 174.178 175.510 -0.074 0.000 1.277 72 N CA -0.432 52.599 53.050 -0.031 0.000 0.965 72 N CB 0.483 38.958 38.487 -0.020 0.000 1.142 72 N HN 0.023 nan 8.380 nan 0.000 0.596 73 L N 0.814 122.019 121.223 -0.032 0.000 2.333 73 L HA 0.422 4.762 4.340 0.000 0.000 0.280 73 L C -0.766 176.118 176.870 0.023 0.000 1.004 73 L CA -1.049 53.777 54.840 -0.023 0.000 0.820 73 L CB 1.319 43.425 42.059 0.079 0.000 1.247 73 L HN 0.617 nan 8.230 nan 0.000 0.416 74 D N 2.680 123.101 120.400 0.035 0.000 2.193 74 D HA 0.298 4.938 4.640 0.000 0.000 0.249 74 D C 0.833 177.189 176.300 0.093 0.000 1.034 74 D CA -0.341 53.688 54.000 0.049 0.000 0.902 74 D CB 2.251 43.067 40.800 0.027 0.000 1.182 74 D HN 0.518 nan 8.370 nan 0.000 0.436 75 A N 3.567 126.423 122.820 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 2.749 54.819 52.037 0.054 0.000 0.675 75 A CB -1.449 17.570 19.000 0.032 0.000 0.838 75 A HN 0.826 nan 8.150 nan 0.000 0.469 76 N N -1.827 116.912 118.700 0.066 0.000 2.132 76 N HA -0.258 4.482 4.740 0.000 0.000 0.191 76 N C 1.550 177.117 175.510 0.096 0.000 1.015 76 N CA 2.261 55.350 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 0.557 120.855 120.300 -0.003 0.000 2.128 77 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 77 Y C 2.113 178.010 175.900 -0.005 0.000 1.154 77 Y CA 1.675 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 0.424 120.335 119.914 -0.006 0.000 2.214 78 V HA -0.322 3.798 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 2.270 64.509 62.300 -0.101 0.000 0.998 78 V CB -0.943 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 2.357 178.927 176.600 -0.049 0.000 1.016 79 E CA 2.355 58.733 56.400 -0.037 0.000 0.817 79 E CB -0.784 28.909 29.700 -0.011 0.000 0.736 79 E HN 0.883 nan 8.360 nan 0.000 0.462 80 T N -1.984 112.527 114.554 -0.072 0.000 3.035 80 T HA 0.191 4.541 4.350 0.000 0.000 0.268 80 T C 1.849 176.494 174.700 -0.093 0.000 1.109 80 T CA 0.983 63.045 62.100 -0.064 0.000 1.119 80 T CB 0.136 68.972 68.868 -0.054 0.000 0.900 80 T HN 0.169 nan 8.240 nan 0.000 0.503 81 A N 1.907 124.620 122.820 -0.178 0.000 1.887 81 A HA 0.281 4.601 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 0.410 52.328 52.037 -0.198 0.000 0.635 81 A CB -0.480 18.292 19.000 -0.380 0.000 0.881 81 A HN 0.358 nan 8.150 nan 0.000 0.456 82 R N 0.214 120.655 120.500 -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 -0.022 118.695 118.700 0.027 0.000 2.223 83 N HA -0.128 4.612 4.740 0.000 0.000 0.185 83 N C 1.036 176.639 175.510 0.155 0.000 1.016 83 N CA 1.663 54.759 53.050 0.076 0.000 0.863 83 N CB 0.067 38.586 38.487 0.052 0.000 0.983 83 N HN 0.141 nan 8.380 nan 0.000 0.429 84 T N 1.082 115.730 114.554 0.156 0.000 2.978 84 T HA 0.146 4.496 4.350 0.000 0.000 0.262 84 T C 2.054 176.871 174.700 0.195 0.000 1.063 84 T CA 0.305 62.555 62.100 0.250 0.000 1.140 84 T CB 0.209 69.210 68.868 0.220 0.000 0.886 84 T HN 0.190 nan 8.240 nan 0.000 0.470 85 I N 1.585 122.211 120.570 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 37.551 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 55.624 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 -0.206 120.217 120.300 0.204 0.000 2.337 87 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 87 Y C 1.784 177.731 175.900 0.079 0.000 1.123 87 Y CA 0.782 58.979 58.100 0.161 0.000 1.201 87 Y CB -0.260 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 -1.243 118.685 119.950 -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 1.136 59.089 58.000 -0.078 0.000 1.343 88 F CB -1.043 37.941 39.000 -0.028 0.000 1.040 88 F HN -0.176 nan 8.300 nan 0.000 0.498 89 V N 0.204 120.223 119.914 0.176 0.000 2.214 89 V HA -0.349 3.771 4.120 0.000 0.000 0.244 89 V C 2.093 178.187 176.094 -0.001 0.000 1.045 89 V CA 2.285 64.629 62.300 0.074 0.000 0.993 89 V CB -0.935 30.933 31.823 0.075 0.000 0.633 89 V HN 0.201 nan 8.190 nan 0.000 0.449 90 D N -0.845 119.573 120.400 0.029 0.000 2.322 90 D HA -0.234 4.406 4.640 0.000 0.000 0.210 90 D C 1.627 177.850 176.300 -0.128 0.000 0.983 90 D CA 1.200 55.220 54.000 0.033 0.000 0.902 90 D CB -0.139 40.753 40.800 0.153 0.000 0.905 90 D HN 0.440 nan 8.370 nan 0.000 0.483 91 F N 0.069 119.692 119.950 -0.546 0.000 2.092 91 F HA -0.044 4.483 4.527 0.000 0.000 0.286 91 F C 2.229 177.610 175.800 -0.700 0.000 1.116 91 F CA 0.928 58.261 58.000 -1.113 0.000 1.185 91 F CB -0.831 37.464 39.000 -1.175 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.100 120.665 119.914 -0.582 0.000 2.277 92 V HA -0.400 3.720 4.120 0.000 0.000 0.253 92 V C 2.168 178.012 176.094 -0.416 0.000 1.067 92 V CA 2.385 64.369 62.300 -0.526 0.000 1.047 92 V CB -1.110 30.598 31.823 -0.192 0.000 0.649 92 V HN 0.439 nan 8.190 nan 0.000 0.447 93 D N 0.419 120.660 120.400 -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 -0.195 0.000 1.000 93 D CA 1.894 55.800 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 -0.118 4.622 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 0.744 53.681 53.050 -0.188 0.000 0.872 94 N CB 0.119 38.617 38.487 0.018 0.000 0.973 94 N HN 0.177 nan 8.380 nan 0.000 0.433 95 V N 0.554 120.145 119.914 -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 1.036 63.044 62.300 -0.486 0.000 1.016 95 V CB -0.713 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 0.336 119.497 119.300 -0.232 0.000 2.396 96 C HA -0.276 4.184 4.460 0.000 0.000 0.281 96 C C 2.977 177.919 174.990 -0.079 0.000 1.208 96 C CA 1.916 60.859 59.018 -0.125 0.000 1.754 96 C CB -1.030 26.651 27.740 -0.098 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.386 119.939 119.600 -0.078 0.000 2.116 97 M HA -0.246 4.234 4.480 0.000 0.000 0.255 97 M C 1.749 178.014 176.300 -0.059 0.000 1.075 97 M CA 2.382 57.651 55.300 -0.051 0.000 1.087 97 M CB -1.031 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 0.168 120.516 120.400 -0.087 0.000 2.178 98 D HA -0.187 4.453 4.640 0.000 0.000 0.201 98 D C 1.781 178.070 176.300 -0.018 0.000 0.980 98 D CA 1.228 55.194 54.000 -0.057 0.000 0.842 98 D CB 0.087 40.856 40.800 -0.052 0.000 0.948 98 D HN 0.346 nan 8.370 nan 0.000 0.472 99 E N -1.120 119.070 120.200 -0.018 0.000 2.474 99 E HA 0.166 4.516 4.350 0.000 0.000 0.195 99 E C 1.238 177.869 176.600 0.052 0.000 1.039 99 E CA 0.106 56.513 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 0.151 119.782 119.600 0.052 0.000 2.505 100 M HA 0.085 4.565 4.480 0.000 0.000 0.230 100 M C 0.872 177.246 176.300 0.124 0.000 1.153 100 M CA 0.077 55.434 55.300 0.096 0.000 0.997 100 M CB 0.809 33.454 32.600 0.076 0.000 1.606 100 M HN 0.186 nan 8.290 nan 0.000 0.481 101 V N -3.460 116.519 119.914 0.109 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 -0.360 62.015 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 2.792 123.351 120.500 0.098 0.000 2.438 102 R HA 0.518 4.858 4.340 0.000 0.000 0.287 102 R C -0.213 176.135 176.300 0.081 0.000 1.077 102 R CA 0.134 56.280 56.100 0.077 0.000 1.034 102 R CB 0.513 30.843 30.300 0.050 0.000 0.993 102 R HN 0.682 nan 8.270 nan 0.000 0.459 103 E N 0.789 121.012 120.200 0.039 0.000 2.339 103 E HA 0.537 4.887 4.350 0.000 0.000 0.262 103 E C -0.971 175.600 176.600 -0.049 0.000 0.934 103 E CA -1.072 55.306 56.400 -0.037 0.000 0.802 103 E CB 2.218 31.843 29.700 -0.125 0.000 1.275 103 E HN 0.369 nan 8.360 nan 0.000 0.427 104 S N -0.056 115.592 115.700 -0.087 0.000 2.584 104 S HA 0.045 4.515 4.470 0.000 0.000 0.280 104 S C 0.023 174.577 174.600 -0.077 0.000 1.162 104 S CA -0.465 57.700 58.200 -0.059 0.000 0.951 104 S CB 1.461 64.646 63.200 -0.025 0.000 1.108 104 S HN 0.513 nan 8.310 nan 0.000 0.464 105 Q N 3.497 123.256 119.800 -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 1.603 57.366 55.803 -0.066 0.000 0.839 105 Q CB -0.367 28.340 28.738 -0.052 0.000 0.904 105 Q HN 0.830 nan 8.270 nan 0.000 0.427 106 R N 0.982 121.461 120.500 -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 1.260 57.343 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 -0.042 175.464 175.510 -0.007 0.000 1.149 107 N CA 0.191 53.235 53.050 -0.011 0.000 0.914 107 N CB 1.208 39.696 38.487 0.001 0.000 1.179 107 N HN 0.549 nan 8.380 nan 0.000 0.502 108 G N 0.637 109.425 108.800 -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 0.037 45.124 45.100 -0.022 0.000 0.779 108 G HN 0.465 nan 8.290 nan 0.000 0.540 109 I N 0.729 121.320 120.570 0.036 0.000 2.556 109 I HA 0.508 4.678 4.170 0.000 0.000 0.251 109 I C 1.719 177.935 176.117 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 1.494 124.386 122.820 0.120 0.000 2.346 110 A HA 0.452 4.772 4.320 0.000 0.000 0.255 110 A C -2.251 175.402 177.584 0.116 0.000 1.113 110 A CA -0.814 51.306 52.037 0.139 0.000 0.798 110 A CB -1.277 17.774 19.000 0.085 0.000 1.073 110 A HN 0.249 nan 8.150 nan 0.000 0.502 111 P HA 0.100 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 0.087 63.218 63.100 0.051 0.000 0.777 111 P CB 0.523 32.234 31.700 0.020 0.000 0.875 112 Q N 0.107 119.923 119.800 0.027 0.000 2.652 112 Q HA 0.075 4.415 4.340 0.000 0.000 0.211 112 Q C 0.577 176.582 176.000 0.009 0.000 0.858 112 Q CA 0.547 56.362 55.803 0.021 0.000 0.895 112 Q CB -1.124 27.632 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 0.577 63.779 63.200 0.003 0.000 0.844 113 S HN 0.065 nan 8.310 nan 0.000 0.512 114 D N 2.336 122.736 120.400 0.001 0.000 2.221 114 D HA -0.060 4.580 4.640 0.000 0.000 0.204 114 D C 1.980 178.262 176.300 -0.029 0.000 0.982 114 D CA 1.452 55.442 54.000 -0.017 0.000 0.857 114 D CB -0.482 40.318 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 1.834 176.464 174.600 0.050 0.000 1.032 115 S CA 0.486 58.752 58.200 0.109 0.000 0.999 115 S CB -0.304 62.968 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 1.617 56.432 54.840 -0.040 0.000 0.752 116 L CB -0.771 41.262 42.059 -0.043 0.000 0.906 116 L HN 0.052 nan 8.230 nan 0.000 0.436 117 R N 0.390 120.849 120.500 -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 -0.140 0.000 1.158 117 R CA 2.113 58.166 56.100 -0.077 0.000 0.975 117 R CB -0.507 29.760 30.300 -0.055 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 -0.037 4.283 4.320 0.000 0.000 0.202 118 K C 1.779 178.035 176.600 -0.572 0.000 1.051 118 K CA 1.086 57.168 56.287 -0.343 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 0.477 121.427 121.223 -0.456 0.000 2.109 119 L HA -0.107 4.233 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 1.144 55.653 54.840 -0.551 0.000 0.760 119 L CB -0.509 41.419 42.059 -0.217 0.000 0.910 119 L HN 0.211 nan 8.230 nan 0.000 0.437 120 S N 0.193 115.784 115.700 -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 -0.052 0.000 0.981 120 S CA 0.239 58.395 58.200 -0.073 0.000 0.948 120 S CB -1.303 61.877 63.200 -0.033 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.531 121 G N 1.219 109.944 108.800 -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 0.625 175.596 174.900 0.119 0.000 1.266 121 G CA -0.095 44.999 45.100 -0.010 0.000 0.852 121 G HN 0.269 nan 8.290 nan 0.000 0.581 122 I N 0.675 121.323 120.570 0.131 0.000 2.252 122 I HA -0.117 4.053 4.170 0.000 0.000 0.245 122 I C 2.758 178.984 176.117 0.183 0.000 1.102 122 I CA 1.714 63.094 61.300 0.133 0.000 1.385 122 I CB -0.220 37.832 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 1.232 177.867 176.600 0.059 0.000 1.044 123 K CA 1.606 57.965 56.287 0.119 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 1.884 177.697 175.800 0.022 0.000 1.113 124 F CA -0.385 57.625 58.000 0.016 0.000 1.319 124 F CB 0.071 39.088 39.000 0.028 0.000 1.097 124 F HN -0.151 nan 8.300 nan 0.000 0.595 125 K N 1.338 121.873 120.400 0.225 0.000 2.444 125 K HA -0.129 4.191 4.320 0.000 0.000 0.200 125 K C 1.294 177.959 176.600 0.108 0.000 1.045 125 K CA 0.924 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 0.073 nan 8.250 nan 0.000 0.477 126 R N 0.150 120.698 120.500 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 0.429 56.556 56.100 0.044 0.000 1.342 126 R CB -0.161 30.140 30.300 0.002 0.000 1.152 126 R HN 0.341 nan 8.270 nan 0.000 0.521 127 I N -2.515 118.099 120.570 0.074 0.000 4.779 127 I HA 0.023 4.193 4.170 0.000 0.000 0.339 127 I C 0.330 176.513 176.117 0.111 0.000 1.293 127 I CA -0.547 60.789 61.300 0.061 0.000 1.324 127 I CB 0.127 38.158 38.000 0.053 0.000 1.424 127 I HN -0.001 nan 8.210 nan 0.000 0.489 128 N N 2.873 121.661 118.700 0.148 0.000 2.283 128 N HA 0.072 4.812 4.740 0.000 0.000 0.236 128 N C -0.783 174.919 175.510 0.320 0.000 1.252 128 N CA 1.011 54.186 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 0.148 4.675 4.527 0.000 0.000 0.320 129 F C -1.360 174.526 175.800 0.142 0.000 1.118 129 F CA -1.026 57.031 58.000 0.094 0.000 0.964 129 F CB 0.267 39.297 39.000 0.050 0.000 1.249 129 F HN 0.557 nan 8.300 nan 0.000 0.455 130 D N 3.848 123.833 120.400 -0.691 0.000 3.218 130 D HA -0.269 4.371 4.640 0.000 0.000 0.213 130 D C -0.549 175.789 176.300 0.063 0.000 1.192 130 D CA 1.311 54.990 54.000 -0.535 0.000 0.940 130 D CB -0.500 39.684 40.800 -1.027 0.000 0.841 130 D HN 0.750 nan 8.370 nan 0.000 0.391 131 N N 0.878 119.630 118.700 0.086 0.000 3.209 131 N HA 0.079 4.819 4.740 0.000 0.000 0.309 131 N C 0.908 176.394 175.510 -0.040 0.000 1.384 131 N CA 0.135 53.214 53.050 0.048 0.000 1.173 131 N CB 0.425 38.863 38.487 -0.082 0.000 1.460 131 N HN 0.267 nan 8.380 nan 0.000 0.534 132 S N -1.350 114.376 115.700 0.043 0.000 2.575 132 S HA -0.011 4.459 4.470 0.000 0.000 0.215 132 S C 0.909 175.526 174.600 0.028 0.000 0.966 132 S CA -0.536 57.669 58.200 0.009 0.000 0.911 132 S CB 0.325 63.528 63.200 0.005 0.000 0.780 132 S HN 0.164 nan 8.310 nan 0.000 0.514 133 S N 2.187 117.925 115.700 0.064 0.000 2.437 133 S HA 0.133 4.603 4.470 0.000 0.000 0.304 133 S C 1.136 175.762 174.600 0.044 0.000 1.167 133 S CA -0.355 57.901 58.200 0.094 0.000 1.106 133 S CB -0.146 63.193 63.200 0.231 0.000 1.099 133 S HN 0.589 nan 8.310 nan 0.000 0.524 134 E N 3.749 123.985 120.200 0.060 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.501 177.099 176.600 -0.004 0.000 1.125 134 E CA 2.383 58.798 56.400 0.025 0.000 1.067 134 E CB -0.269 29.483 29.700 0.087 0.000 0.903 134 E HN 0.941 nan 8.360 nan 0.000 0.466 135 Y N -0.492 119.803 120.300 -0.008 0.000 2.184 135 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 135 Y C 2.217 178.150 175.900 0.054 0.000 1.129 135 Y CA 1.230 59.381 58.100 0.084 0.000 1.144 135 Y CB -0.394 38.171 38.460 0.175 0.000 0.995 135 Y HN 0.209 nan 8.280 nan 0.000 0.513 136 I N 0.294 120.894 120.570 0.050 0.000 2.315 136 I HA -0.225 3.945 4.170 0.000 0.000 0.248 136 I C 2.286 178.375 176.117 -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 0.265 nan 8.210 nan 0.000 0.419 137 E N 0.378 120.510 120.200 -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 29.479 29.700 -0.120 0.000 0.743 137 E HN 0.585 nan 8.360 nan 0.000 0.453 138 N N -0.118 118.486 118.700 -0.161 0.000 2.409 138 N HA -0.121 4.619 4.740 0.000 0.000 0.179 138 N C 1.452 176.936 175.510 -0.044 0.000 1.032 138 N CA 0.518 53.434 53.050 -0.223 0.000 0.898 138 N CB -0.257 37.856 38.487 -0.623 0.000 0.971 138 N HN 0.439 nan 8.380 nan 0.000 0.441 139 W N 2.852 124.104 121.300 -0.079 0.000 2.381 139 W HA -0.054 4.606 4.660 0.000 0.000 0.301 139 W C 1.434 177.940 176.519 -0.022 0.000 1.205 139 W CA 0.922 58.264 57.345 -0.005 0.000 1.285 139 W CB -0.451 29.022 29.460 0.022 0.000 1.133 139 W HN 0.032 nan 8.180 nan 0.000 0.521 140 N N 1.065 119.912 118.700 0.244 0.000 2.028 140 N HA -0.193 4.547 4.740 0.000 0.000 0.194 140 N C 2.008 177.508 175.510 -0.017 0.000 1.050 140 N CA 2.241 55.379 53.050 0.145 0.000 0.848 140 N CB -1.135 37.420 38.487 0.113 0.000 1.038 140 N HN 0.211 nan 8.380 nan 0.000 0.423 141 L N 1.379 122.578 121.223 -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 1.140 55.940 54.840 -0.067 0.000 0.772 141 L CB -0.410 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 0.001 119.713 119.800 -0.147 0.000 2.250 142 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 142 Q C 1.780 177.660 176.000 -0.201 0.000 0.941 142 Q CA 0.746 56.438 55.803 -0.185 0.000 0.872 142 Q CB 0.076 28.663 28.738 -0.250 0.000 0.965 142 Q HN 0.494 nan 8.270 nan 0.000 0.480 143 N N 1.313 119.884 118.700 -0.214 0.000 2.106 143 N HA -0.086 4.654 4.740 0.000 0.000 0.188 143 N C 1.334 176.798 175.510 -0.077 0.000 1.029 143 N CA 0.971 53.933 53.050 -0.148 0.000 0.848 143 N CB -0.042 38.404 38.487 -0.067 0.000 1.007 143 N HN 0.255 nan 8.380 nan 0.000 0.423 144 R N 0.825 121.292 120.500 -0.056 0.000 2.323 144 R HA 0.186 4.526 4.340 0.000 0.000 0.198 144 R C -0.186 176.087 176.300 -0.045 0.000 0.988 144 R CA -0.066 56.013 56.100 -0.036 0.000 1.041 144 R CB 0.075 30.361 30.300 -0.023 0.000 0.926 144 R HN 0.136 nan 8.270 nan 0.000 0.476 145 R N 1.412 121.873 120.500 -0.065 0.000 2.992 145 R HA -0.215 4.125 4.340 0.000 0.000 0.263 145 R C -0.674 175.596 176.300 -0.051 0.000 0.902 145 R CA 0.697 56.759 56.100 -0.063 0.000 0.667 145 R CB -1.372 28.897 30.300 -0.052 0.000 1.504 145 R HN 0.442 nan 8.270 nan 0.000 0.489 146 Q N -0.106 119.661 119.800 -0.056 0.000 2.687 146 Q HA 0.387 4.727 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 1.672 122.146 120.500 -0.042 0.000 2.345 147 R HA 0.067 4.407 4.340 0.000 0.000 0.331 147 R C 0.348 176.616 176.300 -0.054 0.000 1.067 147 R CA 0.358 56.434 56.100 -0.039 0.000 0.962 147 R CB 0.078 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 4.326 148 T HA 0.566 4.916 4.350 0.000 0.000 0.368 148 T C 0.698 175.340 174.700 -0.097 0.000 1.189 148 T CA -0.016 62.024 62.100 -0.099 0.000 0.907 148 T CB 0.454 69.284 68.868 -0.062 0.000 1.887 148 T HN 0.621 nan 8.240 nan 0.000 0.509 149 G N -0.066 108.659 108.800 -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 -1.246 173.557 174.900 -0.161 0.000 1.476 149 G CA -1.092 44.003 45.100 -0.009 0.000 0.949 149 G HN 0.577 nan 8.290 nan 0.000 0.633 150 F N 0.148 120.182 119.950 0.140 0.000 2.639 150 F HA 0.882 5.409 4.527 0.000 0.000 0.339 150 F C 0.742 176.682 175.800 0.233 0.000 1.071 150 F CA -1.070 57.003 58.000 0.123 0.000 0.994 150 F CB 2.065 41.132 39.000 0.113 0.000 1.341 150 F HN 0.394 nan 8.300 nan 0.000 0.498 151 T N 1.797 116.452 114.554 0.168 0.000 2.807 151 T HA 0.694 5.044 4.350 0.000 0.000 0.279 151 T C -1.500 173.161 174.700 -0.064 0.000 0.993 151 T CA -0.355 61.850 62.100 0.174 0.000 0.970 151 T CB 0.489 69.403 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 -0.064 175.818 175.800 0.136 0.000 1.094 152 F CA -1.275 56.793 58.000 0.113 0.000 0.923 152 F CB 1.371 40.412 39.000 0.068 0.000 1.230 152 F HN 0.544 nan 8.300 nan 0.000 0.450 153 H N 2.463 121.645 119.070 0.186 0.000 2.467 153 H HA 0.398 4.954 4.556 0.000 0.000 0.326 153 H C -0.290 175.106 175.328 0.114 0.000 1.094 153 H CA -1.210 54.908 56.048 0.117 0.000 1.253 153 H CB 1.051 30.851 29.762 0.063 0.000 1.439 153 H HN 0.593 nan 8.280 nan 0.000 0.479 154 K N 4.192 124.431 120.400 -0.268 0.000 4.075 154 K HA -0.136 4.184 4.320 0.000 0.000 0.278 154 K C -2.408 174.136 176.600 -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 31.517 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 0.040 63.124 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 0.267 175.884 175.510 0.179 0.000 1.363 156 N CA -0.322 52.739 53.050 0.018 0.000 0.856 156 N CB -0.521 37.873 38.487 -0.154 0.000 1.166 156 N HN 0.211 nan 8.380 nan 0.000 0.499 157 I N 1.041 121.545 120.570 -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 0.436 61.608 61.300 -0.213 0.000 1.449 157 I CB 0.138 37.853 38.000 -0.476 0.000 1.121 157 I HN 0.133 nan 8.210 nan 0.000 0.442 158 F N 4.211 124.265 119.950 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 -2.562 55.524 58.000 0.144 0.000 1.120 158 F CB 0.240 39.330 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 -0.730 176.736 177.300 0.277 0.000 1.218 159 P CA -0.104 63.113 63.100 0.195 0.000 0.780 159 P CB 0.532 32.284 31.700 0.086 0.000 0.901 160 Y N 2.020 122.429 120.300 0.180 0.000 2.717 160 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 160 Y C 0.356 176.367 175.900 0.184 0.000 1.217 160 Y CA 1.197 59.410 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 5.112 120.581 115.700 -0.387 0.000 2.689 161 S HA 0.782 5.252 4.470 0.000 0.000 0.274 161 S C -1.584 172.838 174.600 -0.296 0.000 1.176 161 S CA -0.179 57.930 58.200 -0.153 0.000 1.014 161 S CB 0.260 63.571 63.200 0.184 0.000 1.071 161 S HN 1.102 nan 8.310 nan 0.000 0.478 162 A N 3.352 125.956 122.820 -0.361 0.000 2.375 162 A HA 0.871 5.191 4.320 0.000 0.000 0.291 162 A C -0.117 177.234 177.584 -0.389 0.000 1.160 162 A CA -0.436 51.393 52.037 -0.347 0.000 0.747 162 A CB 1.350 20.230 19.000 -0.200 0.000 1.170 162 A HN 0.959 nan 8.150 nan 0.000 0.458 163 S N 1.058 116.197 115.700 -0.936 0.000 2.800 163 S HA 0.925 5.395 4.470 0.000 0.000 0.293 163 S C -1.542 172.261 174.600 -1.330 0.000 1.209 163 S CA -0.260 57.395 58.200 -0.908 0.000 0.884 163 S CB 0.928 63.760 63.200 -0.612 0.000 1.244 163 S HN 1.647 nan 8.310 nan 0.000 0.540 164 F N -0.626 118.782 119.950 -0.903 0.000 2.685 164 F HA 0.847 5.374 4.527 0.000 0.000 0.315 164 F C -0.999 174.773 175.800 -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 40.521 39.000 -0.113 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.861 117.651 114.554 0.393 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.021 173.824 174.700 0.243 0.000 0.985 165 T CA -0.460 61.802 62.100 0.269 0.000 1.008 165 T CB 1.192 70.229 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.058 125.404 121.223 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 54.208 54.840 0.048 0.000 0.824 166 L CB 0.503 42.553 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.603 121.256 118.700 -0.078 0.000 2.416 167 N HA -0.016 4.724 4.740 0.000 0.000 0.177 167 N C 0.520 175.970 175.510 -0.100 0.000 1.036 167 N CA 0.670 53.671 53.050 -0.083 0.000 0.901 167 N CB 0.475 38.905 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.025 121.450 120.500 -0.124 0.000 2.515 168 R HA 0.275 4.615 4.340 0.000 0.000 0.291 168 R C -1.396 174.792 176.300 -0.187 0.000 1.046 168 R CA -0.179 55.843 56.100 -0.130 0.000 0.914 168 R CB 1.279 31.514 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.076 118.653 115.700 -0.204 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.545 172.879 174.600 -0.293 0.000 1.161 169 S CA -0.888 57.120 58.200 -0.320 0.000 0.820 169 S CB 2.402 65.373 63.200 -0.380 0.000 1.137 169 S HN 0.629 nan 8.310 nan 0.000 0.470 170 Q N -0.966 118.591 119.800 -0.405 0.000 2.482 170 Q HA 0.509 4.849 4.340 0.000 0.000 0.286 170 Q C -3.040 172.726 176.000 -0.389 0.000 1.007 170 Q CA -1.742 53.891 55.803 -0.284 0.000 0.801 170 Q CB 0.204 28.846 28.738 -0.161 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.132 178.477 177.300 0.075 0.000 1.158 171 P CA 3.346 66.412 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 0.348 178.070 177.584 0.230 0.000 1.154 172 A CA 0.965 53.081 52.037 0.131 0.000 0.679 172 A CB -1.498 17.549 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.531 118.534 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.163 175.519 175.328 0.046 0.000 1.176 173 H CA 0.940 56.945 56.048 -0.071 0.000 1.142 173 H CB -1.180 28.565 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.179 119.299 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.333 176.829 176.300 0.326 0.000 1.114 174 D CA 0.065 54.223 54.000 0.263 0.000 0.837 174 D CB 0.461 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 0.195 4.935 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 52.842 53.050 0.151 0.000 0.751 175 N CB 0.175 38.841 38.487 0.298 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.413 121.172 121.223 -0.772 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.131 176.841 176.870 -0.266 0.000 1.059 176 L CA -0.671 53.788 54.840 -0.634 0.000 0.801 176 L CB 1.404 42.917 42.059 -0.911 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.023 120.533 119.600 -0.150 0.000 2.322 177 M HA 0.635 5.115 4.480 0.000 0.000 0.285 177 M C -0.893 175.209 176.300 -0.330 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.755 34.311 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.270 110.612 108.800 -0.763 0.000 2.360 178 G HA2 0.485 4.445 3.960 0.000 0.000 0.276 178 G HA3 0.485 4.445 3.960 0.000 0.000 0.276 178 G C -1.447 172.855 174.900 -0.997 0.000 1.256 178 G CA 0.127 44.838 45.100 -0.649 0.000 0.890 178 G HN 0.920 nan 8.290 nan 0.000 0.486 179 T N -2.000 112.318 114.554 -0.394 0.000 2.896 179 T HA 0.752 5.102 4.350 0.000 0.000 0.297 179 T C -0.247 174.576 174.700 0.206 0.000 1.108 179 T CA -0.370 61.650 62.100 -0.133 0.000 1.004 179 T CB 1.858 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 0.619 120.249 119.600 0.050 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.949 174.017 176.300 -0.558 0.000 1.192 180 M CA -0.858 54.229 55.300 -0.355 0.000 0.886 180 M CB 2.243 34.481 32.600 -0.604 0.000 1.710 180 M HN 0.999 nan 8.290 nan 0.000 0.457 181 W N 1.951 122.944 121.300 -0.512 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.820 173.774 176.519 0.125 0.000 1.233 181 W CA -1.140 56.059 57.345 -0.243 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 3.377 124.882 121.223 0.471 0.000 2.491 182 L HA 0.550 4.890 4.340 0.000 0.000 0.267 182 L C -1.885 175.129 176.870 0.241 0.000 0.971 182 L CA -0.640 54.360 54.840 0.266 0.000 0.857 182 L CB 1.299 43.479 42.059 0.202 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.876 123.698 118.700 0.202 0.000 2.424 183 N HA 0.862 5.602 4.740 0.000 0.000 0.271 183 N C -1.018 174.593 175.510 0.169 0.000 0.985 183 N CA -0.258 52.855 53.050 0.104 0.000 0.921 183 N CB 2.103 40.592 38.487 0.002 0.000 1.149 183 N HN 0.766 nan 8.380 nan 0.000 0.492 184 A N 0.613 123.617 122.820 0.306 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 0.397 0.000 1.054 184 A CA -0.030 52.228 52.037 0.369 0.000 0.756 184 A CB 0.621 19.835 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 -0.185 3.775 3.960 0.000 0.000 0.306 185 G HA3 -0.185 3.775 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 1.324 46.565 45.100 0.234 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.365 116.156 115.700 0.152 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.305 175.123 174.600 0.364 0.000 0.994 186 S CA 1.032 59.300 58.200 0.112 0.000 0.956 186 S CB 0.868 64.092 63.200 0.039 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.652 121.120 120.200 0.447 0.000 2.256 187 E HA 0.683 5.033 4.350 0.000 0.000 0.267 187 E C -1.531 175.241 176.600 0.286 0.000 0.892 187 E CA -0.928 55.682 56.400 0.350 0.000 0.775 187 E CB 1.501 31.327 29.700 0.211 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.759 123.429 120.570 0.168 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.739 175.435 176.117 0.094 0.000 1.056 188 I CA -0.595 60.744 61.300 0.065 0.000 1.057 188 I CB 2.102 40.084 38.000 -0.029 0.000 1.240 188 I HN 0.440 nan 8.210 nan 0.000 0.423 189 Q N 4.697 124.574 119.800 0.127 0.000 2.323 189 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 189 Q C -1.595 174.539 176.000 0.224 0.000 1.048 189 Q CA -0.644 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 1.114 121.080 119.914 0.087 0.000 2.808 190 V HA 0.910 5.030 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 33.550 31.823 -0.308 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.134 126.962 122.820 0.014 0.000 2.386 191 A HA 0.963 5.283 4.320 0.000 0.000 0.311 191 A C -0.072 177.503 177.584 -0.015 0.000 1.068 191 A CA -0.147 51.922 52.037 0.052 0.000 0.743 191 A CB 1.879 20.993 19.000 0.191 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.707 109.398 108.800 -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 -0.730 173.707 174.900 -0.771 0.000 1.194 192 G CA -0.480 43.840 45.100 -1.301 0.000 0.922 192 G HN 0.999 nan 8.290 nan 0.000 0.467 193 F N 0.547 120.277 119.950 -0.365 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.036 174.971 175.800 0.345 0.000 1.076 193 F CA -1.813 56.272 58.000 0.142 0.000 0.921 193 F CB 2.779 41.965 39.000 0.310 0.000 1.209 193 F HN 0.314 nan 8.300 nan 0.000 0.462 194 D N 1.956 122.687 120.400 0.551 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.126 176.420 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.437 41.375 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.506 121.905 120.300 0.164 0.000 2.241 195 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 195 Y C 2.457 178.220 175.900 -0.230 0.000 1.166 195 Y CA 1.081 59.256 58.100 0.126 0.000 1.203 195 Y CB 0.252 38.786 38.460 0.125 0.000 0.977 195 Y HN 0.416 nan 8.280 nan 0.000 0.529 196 S N -1.145 114.400 115.700 -0.259 0.000 2.603 196 S HA -0.096 4.374 4.470 0.000 0.000 0.220 196 S C 1.094 175.424 174.600 -0.450 0.000 0.967 196 S CA 0.191 57.897 58.200 -0.823 0.000 0.920 196 S CB -0.630 62.361 63.200 -0.349 0.000 0.773 196 S HN 0.545 nan 8.310 nan 0.000 0.529 197 C N 1.009 120.167 119.300 -0.236 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.402 176.264 174.990 -0.214 0.000 1.409 197 C CA 0.163 59.014 59.018 -0.279 0.000 2.024 197 C CB -3.004 24.379 27.740 -0.596 0.000 1.286 197 C HN 2.153 nan 8.230 nan 0.000 0.746 198 A N -0.831 121.906 122.820 -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 -0.086 0.000 1.484 198 A CA 1.435 53.408 52.037 -0.106 0.000 0.813 198 A CB -1.800 17.139 19.000 -0.103 0.000 1.009 198 A HN 1.996 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 1.390 177.510 176.117 0.004 0.000 1.111 199 I CA 2.508 63.794 61.300 -0.022 0.000 1.382 199 I CB -0.218 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 0.515 119.216 118.700 0.002 0.000 2.204 200 N HA 0.321 5.061 4.740 0.000 0.000 0.219 200 N C 0.025 175.522 175.510 -0.021 0.000 1.151 200 N CA 0.394 53.447 53.050 0.006 0.000 0.867 200 N CB 0.363 38.866 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 -1.263 50.736 52.037 -0.063 0.000 0.812 201 A CB 0.177 19.121 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.177 nan 4.420 nan 0.000 0.263 202 P C 0.455 177.723 177.300 -0.054 0.000 1.195 202 P CA 1.461 64.530 63.100 -0.052 0.000 0.762 202 P CB 0.910 32.576 31.700 -0.058 0.000 0.799 203 A N 3.924 126.720 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.819 178.379 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.228 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.037 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -2.188 116.485 118.700 -0.046 0.000 2.721 204 N HA -0.186 4.554 4.740 0.000 0.000 0.249 204 N C -0.368 175.102 175.510 -0.066 0.000 1.072 204 N CA 1.394 54.411 53.050 -0.054 0.000 0.710 204 N CB -1.078 37.384 38.487 -0.043 0.000 0.993 204 N HN 0.857 nan 8.380 nan 0.000 0.547 205 I N -0.120 120.403 120.570 -0.079 0.000 2.533 205 I HA 0.257 4.427 4.170 0.000 0.000 0.290 205 I C -0.230 175.795 176.117 -0.154 0.000 1.056 205 I CA -0.804 60.440 61.300 -0.092 0.000 1.057 205 I CB 1.976 39.932 38.000 -0.073 0.000 1.240 205 I HN -0.063 nan 8.210 nan 0.000 0.423 206 Q N 5.022 124.695 119.800 -0.211 0.000 2.322 206 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 206 Q C -0.827 174.801 176.000 -0.620 0.000 0.985 206 Q CA -0.565 54.992 55.803 -0.410 0.000 0.849 206 Q CB 1.694 30.167 28.738 -0.441 0.000 1.274 206 Q HN 0.501 nan 8.270 nan 0.000 0.449 207 Q N 3.064 122.494 119.800 -0.617 0.000 2.259 207 Q HA 0.569 4.909 4.340 0.000 0.000 0.249 207 Q C -1.577 173.875 176.000 -0.912 0.000 0.914 207 Q CA 0.144 55.603 55.803 -0.575 0.000 0.904 207 Q CB 0.611 29.146 28.738 -0.337 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.849 120.504 119.950 -0.492 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.236 175.170 175.800 -0.658 0.000 1.069 208 F CA -0.864 56.720 58.000 -0.694 0.000 0.953 208 F CB 2.311 40.582 39.000 -1.215 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.515 120.593 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.432 176.600 0.092 0.000 0.953 209 E CA -0.752 55.609 56.400 -0.064 0.000 0.778 209 E CB 1.965 31.615 29.700 -0.083 0.000 1.220 209 E HN 0.725 nan 8.360 nan 0.000 0.431 210 H N 3.606 122.691 119.070 0.025 0.000 2.840 210 H HA 0.507 5.063 4.556 0.000 0.000 0.340 210 H C -1.530 173.723 175.328 -0.124 0.000 1.004 210 H CA -0.325 55.682 56.048 -0.068 0.000 1.288 210 H CB 0.830 30.605 29.762 0.021 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.484 125.723 120.570 -0.552 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.738 175.033 176.117 -0.575 0.000 1.001 211 I CA -0.985 60.057 61.300 -0.431 0.000 1.119 211 I CB 1.964 39.808 38.000 -0.261 0.000 1.289 211 I HN 0.299 nan 8.210 nan 0.000 0.438 212 V N 5.774 125.455 119.914 -0.387 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.498 175.555 176.094 -0.069 0.000 1.027 212 V CA -0.697 61.419 62.300 -0.307 0.000 0.855 212 V CB 1.633 33.221 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.749 124.531 119.800 -0.031 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.808 175.266 176.000 0.123 0.000 0.964 213 Q CA -0.449 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.913 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 2.302 123.627 121.223 0.170 0.000 2.417 214 L HA 0.230 4.570 4.340 0.000 0.000 0.268 214 L C 1.378 178.291 176.870 0.072 0.000 1.158 214 L CA -0.444 54.488 54.840 0.155 0.000 0.819 214 L CB 0.367 42.482 42.059 0.094 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.148 121.686 120.500 0.064 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.162 176.487 176.300 0.041 0.000 1.011 215 R CA 0.392 56.527 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 -0.173 120.333 120.500 0.009 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.844 175.390 176.300 -0.111 0.000 0.998 216 R CA -1.013 55.066 56.100 -0.035 0.000 0.900 216 R CB 1.940 32.239 30.300 -0.003 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.399 123.235 119.914 -0.130 0.000 2.715 217 V HA 0.239 4.359 4.120 0.000 0.000 0.299 217 V C 0.464 176.384 176.094 -0.289 0.000 1.054 217 V CA -0.061 62.112 62.300 -0.213 0.000 1.077 217 V CB 0.804 32.547 31.823 -0.135 0.000 0.972 217 V HN 0.400 nan 8.190 nan 0.000 0.484 218 L N 4.614 125.520 121.223 -0.530 0.000 2.322 218 L HA 0.543 4.883 4.340 0.000 0.000 0.281 218 L C 0.091 176.754 176.870 -0.346 0.000 1.014 218 L CA -0.201 54.365 54.840 -0.456 0.000 0.815 218 L CB 2.076 43.802 42.059 -0.554 0.000 1.247 218 L HN 0.629 nan 8.230 nan 0.000 0.421 219 T N -0.352 114.127 114.554 -0.127 0.000 2.950 219 T HA 0.287 4.637 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 61.757 62.100 -0.003 0.000 1.028 219 T CB 1.642 70.517 68.868 0.011 0.000 1.109 219 T HN 0.711 nan 8.240 nan 0.000 0.514 220 T N 0.702 115.304 114.554 0.079 0.000 4.096 220 T HA -0.159 4.191 4.350 0.000 0.000 0.343 220 T C 0.179 174.932 174.700 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 0.984 nan 8.240 nan 0.000 0.850 221 A N 0.999 123.890 122.820 0.117 0.000 2.362 221 A HA 0.555 4.875 4.320 0.000 0.000 0.276 221 A C 0.707 178.314 177.584 0.039 0.000 1.153 221 A CA -0.080 52.030 52.037 0.122 0.000 0.813 221 A CB 0.466 19.625 19.000 0.265 0.000 1.081 221 A HN 0.369 nan 8.150 nan 0.000 0.507 222 T N 3.712 118.297 114.554 0.052 0.000 2.733 222 T HA 0.543 4.893 4.350 0.000 0.000 0.294 222 T C -0.205 174.514 174.700 0.032 0.000 0.956 222 T CA 0.285 62.399 62.100 0.023 0.000 0.987 222 T CB -0.042 68.854 68.868 0.046 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 0.135 176.264 176.117 0.021 0.000 1.049 223 I CA -0.807 60.506 61.300 0.022 0.000 1.063 223 I CB 2.424 40.427 38.000 0.005 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.490 121.083 114.554 0.065 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.639 174.117 174.700 0.093 0.000 0.973 224 T CA -0.360 61.779 62.100 0.065 0.000 0.996 224 T CB 0.953 69.864 68.868 0.072 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.540 126.826 121.223 0.105 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.537 175.476 176.870 0.238 0.000 0.996 225 L CA -0.743 54.197 54.840 0.166 0.000 0.822 225 L CB 1.232 43.388 42.059 0.162 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.232 127.547 121.223 0.154 0.000 2.388 226 L HA 0.640 4.980 4.340 0.000 0.000 0.264 226 L C -2.371 174.362 176.870 -0.227 0.000 0.998 226 L CA -1.722 53.112 54.840 -0.009 0.000 0.817 226 L CB 2.852 44.889 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 -1.396 175.719 177.300 -0.309 0.000 1.244 227 P CA 0.020 62.729 63.100 -0.652 0.000 0.801 227 P CB 0.852 31.940 31.700 -1.020 0.000 1.006 228 D N -1.675 118.596 120.400 -0.214 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.854 175.394 176.300 -0.087 0.000 3.140 228 D CA 0.633 54.560 54.000 -0.122 0.000 2.729 228 D CB -1.169 39.571 40.800 -0.099 0.000 1.225 228 D HN 0.525 nan 8.370 nan 0.000 0.945 229 A N 2.066 124.864 122.820 -0.036 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.141 178.698 177.584 -0.045 0.000 1.321 229 A CA -0.473 51.559 52.037 -0.008 0.000 0.804 229 A CB 0.418 19.502 19.000 0.139 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.100 121.264 120.200 -0.062 0.000 2.130 230 E HA -0.250 4.100 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 1.438 57.819 56.400 -0.032 0.000 0.806 230 E CB -0.000 29.699 29.700 -0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.295 120.636 120.500 -0.264 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.599 176.292 176.300 -1.012 0.000 1.131 231 R CA 1.098 56.880 56.100 -0.529 0.000 0.982 231 R CB 0.015 29.811 30.300 -0.840 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.879 118.915 119.950 -0.260 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.668 176.331 175.800 -0.230 0.000 1.169 232 F CA -0.576 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.374 40.353 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 -0.131 174.406 174.600 -0.105 0.000 0.994 233 S CA -0.246 57.885 58.200 -0.115 0.000 0.956 233 S CB -0.140 63.057 63.200 -0.004 0.000 0.870 233 S HN 0.324 nan 8.310 nan 0.000 0.494 234 F N 0.173 120.080 119.950 -0.071 0.000 2.598 234 F HA 0.789 5.316 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 -0.495 38.469 39.000 -0.060 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.272 nan 4.420 nan 0.000 0.264 235 P C -1.076 176.325 177.300 0.168 0.000 1.193 235 P CA 0.016 63.127 63.100 0.017 0.000 0.763 235 P CB 0.504 32.276 31.700 0.121 0.000 0.810 236 R N 1.469 122.025 120.500 0.092 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.451 174.888 176.300 0.065 0.000 0.998 236 R CA -1.110 55.048 56.100 0.097 0.000 0.900 236 R CB 2.083 32.393 30.300 0.017 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.070 123.979 119.914 -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 -0.450 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 0.533 nan 8.190 nan 0.000 0.431 238 I N 3.704 123.902 120.570 -0.620 0.000 2.693 238 I HA 0.472 4.642 4.170 0.000 0.000 0.303 238 I C 0.040 175.844 176.117 -0.521 0.000 1.025 238 I CA -0.813 60.038 61.300 -0.748 0.000 1.086 238 I CB 2.058 39.160 38.000 -1.496 0.000 1.268 238 I HN 0.463 nan 8.210 nan 0.000 0.440 239 N N 2.317 120.928 118.700 -0.150 0.000 2.525 239 N HA 0.143 4.883 4.740 0.000 0.000 0.271 239 N C -0.366 175.350 175.510 0.343 0.000 1.194 239 N CA -0.111 52.982 53.050 0.071 0.000 0.964 239 N CB 0.907 39.454 38.487 0.100 0.000 1.126 239 N HN 0.674 nan 8.380 nan 0.000 0.452 240 S N 1.689 117.592 115.700 0.338 0.000 2.589 240 S HA 0.334 4.804 4.470 0.000 0.000 0.265 240 S C 1.487 176.349 174.600 0.437 0.000 1.342 240 S CA -0.181 58.265 58.200 0.411 0.000 1.005 240 S CB 0.710 64.010 63.200 0.168 0.000 0.909 240 S HN 0.665 nan 8.310 nan 0.000 0.555 241 A N 1.331 124.413 122.820 0.436 0.000 1.948 241 A HA -0.180 4.140 4.320 0.000 0.000 0.220 241 A C 1.719 179.369 177.584 0.110 0.000 1.177 241 A CA 1.887 54.041 52.037 0.195 0.000 0.636 241 A CB -1.116 17.952 19.000 0.113 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.263 118.212 120.400 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 54.991 54.000 0.085 0.000 0.866 242 D CB -0.724 40.123 40.800 0.078 0.000 0.913 242 D HN 0.828 nan 8.370 nan 0.000 0.523 243 G N 0.113 108.978 108.800 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 1.201 176.147 174.900 0.077 0.000 0.975 243 G CA 0.645 45.800 45.100 0.092 0.000 0.644 243 G HN 0.794 nan 8.290 nan 0.000 0.537 244 A N -1.558 121.311 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.361 178.985 177.584 0.066 0.000 1.156 244 A CA 2.533 54.611 52.037 0.069 0.000 0.683 244 A CB 0.106 19.148 19.000 0.071 0.000 0.808 244 A HN 1.452 nan 8.150 nan 0.000 0.455 245 T N -2.367 112.231 114.554 0.072 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.274 173.454 174.700 0.047 0.000 1.312 245 T CA 0.275 62.408 62.100 0.055 0.000 1.023 245 T CB 1.212 70.117 68.868 0.061 0.000 1.612 245 T HN 0.469 nan 8.240 nan 0.000 0.487 246 T N 0.600 115.171 114.554 0.028 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.880 173.848 174.700 0.047 0.000 1.027 246 T CA -0.896 61.206 62.100 0.004 0.000 0.988 246 T CB 1.193 70.042 68.868 -0.032 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.819 123.014 121.300 -0.174 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.726 174.856 176.519 0.105 0.000 1.100 247 W CA -1.803 55.487 57.345 -0.092 0.000 1.195 247 W CB 0.546 29.863 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.567 123.042 120.300 0.291 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.766 174.388 175.900 0.424 0.000 1.014 248 Y CA -2.664 55.562 58.100 0.211 0.000 1.111 248 Y CB 0.969 39.546 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.100 126.845 119.950 -0.342 0.000 2.427 249 F HA 0.424 4.951 4.527 0.000 0.000 0.348 249 F C -1.066 174.356 175.800 -0.630 0.000 1.125 249 F CA -1.291 56.516 58.000 -0.322 0.000 0.989 249 F CB 0.932 39.725 39.000 -0.346 0.000 1.165 249 F HN 0.586 nan 8.300 nan 0.000 0.442 250 N N 7.726 125.950 118.700 -0.795 0.000 2.841 250 N HA 0.419 5.159 4.740 0.000 0.000 0.257 250 N C -3.085 171.926 175.510 -0.831 0.000 1.396 250 N CA -2.253 50.232 53.050 -0.942 0.000 0.823 250 N CB 0.947 38.800 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 62.424 63.100 -0.639 0.000 0.780 251 P CB 1.442 32.712 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 1.335 33.213 31.823 0.092 0.000 0.998 252 V HN 0.240 nan 8.190 nan 0.000 0.423 253 I N 7.269 127.872 120.570 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 -0.323 61.015 61.300 0.062 0.000 1.265 253 I CB 1.336 39.353 38.000 0.030 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.462 126.732 121.223 0.078 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.193 177.098 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.070 0.000 0.820 254 L CB 1.291 43.392 42.059 0.069 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.070 121.600 120.500 0.051 0.000 2.491 255 R HA 0.368 4.708 4.340 0.000 0.000 0.283 255 R C -2.443 173.913 176.300 0.093 0.000 1.072 255 R CA -1.253 54.873 56.100 0.043 0.000 1.048 255 R CB -0.476 29.850 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 -1.174 176.263 177.300 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 3.380 122.215 118.700 0.226 0.000 2.473 257 N HA 0.124 4.864 4.740 0.000 0.000 0.291 257 N C 0.027 175.640 175.510 0.171 0.000 1.083 257 N CA -0.262 52.891 53.050 0.170 0.000 0.951 257 N CB 0.043 38.602 38.487 0.118 0.000 1.164 257 N HN 0.218 nan 8.380 nan 0.000 0.480 258 N N 0.980 119.758 118.700 0.131 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.133 174.455 175.510 0.131 0.000 1.031 258 N CA 0.409 53.520 53.050 0.100 0.000 0.720 258 N CB -1.259 37.265 38.487 0.062 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.593 120.607 119.914 0.165 0.000 2.585 259 V HA 0.033 4.153 4.120 0.000 0.000 0.296 259 V C 0.856 177.004 176.094 0.091 0.000 1.035 259 V CA 0.555 62.968 62.300 0.188 0.000 1.084 259 V CB 0.912 32.874 31.823 0.231 0.000 0.953 259 V HN 0.160 nan 8.190 nan 0.000 0.483 260 E N 3.537 123.800 120.200 0.105 0.000 2.274 260 E HA 0.462 4.812 4.350 0.000 0.000 0.269 260 E C -1.559 175.065 176.600 0.040 0.000 0.891 260 E CA -0.541 55.891 56.400 0.053 0.000 0.784 260 E CB 2.470 32.187 29.700 0.029 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.107 123.036 119.914 0.026 0.000 2.398 261 V HA 0.302 4.422 4.120 0.000 0.000 0.286 261 V C -0.264 175.742 176.094 -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 3.915 123.940 120.200 -0.292 0.000 2.210 262 E HA 0.532 4.882 4.350 0.000 0.000 0.266 262 E C -1.642 174.689 176.600 -0.449 0.000 0.883 262 E CA -0.495 55.764 56.400 -0.236 0.000 0.761 262 E CB 2.337 31.966 29.700 -0.118 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.027 122.945 119.950 -0.053 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.463 175.370 175.800 0.055 0.000 1.117 263 F CA -0.727 57.222 58.000 -0.085 0.000 1.071 263 F CB 0.531 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 4.091 125.443 121.223 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 -0.890 54.051 54.840 0.167 0.000 0.811 264 L CB 1.635 43.741 42.059 0.078 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.801 124.109 121.223 0.142 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.441 176.466 176.870 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 4.232 122.959 118.700 0.045 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.988 176.509 175.510 0.020 0.000 1.048 266 N CA 1.339 54.403 53.050 0.024 0.000 0.714 266 N CB -1.259 37.237 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.702 107.112 108.800 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 -0.139 174.770 174.900 0.015 0.000 0.988 267 G CA 0.499 45.607 45.100 0.012 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.190 120.005 119.800 0.026 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.640 176.664 176.000 0.040 0.000 0.917 268 Q CA -0.615 55.203 55.803 0.025 0.000 0.919 268 Q CB 1.536 30.290 28.738 0.026 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.529 124.114 120.570 0.025 0.000 2.517 269 I HA -0.073 4.097 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 -0.030 61.287 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 4.951 125.571 120.570 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 0.671 62.021 61.300 0.083 0.000 1.453 270 I CB -0.611 37.473 38.000 0.140 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.429 118.325 118.700 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 -0.197 52.847 53.050 -0.010 0.000 0.792 271 N CB 2.644 41.178 38.487 0.078 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.027 115.385 114.554 -0.328 0.000 2.952 272 T HA 0.552 4.902 4.350 0.000 0.000 0.305 272 T C -1.992 172.384 174.700 -0.541 0.000 1.064 272 T CA -0.373 61.571 62.100 -0.261 0.000 1.008 272 T CB 0.369 69.154 68.868 -0.137 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.476 122.799 120.300 0.037 0.000 2.373 273 Y HA 0.541 5.091 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 2.304 122.143 119.800 0.064 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.119 176.074 176.000 -0.075 0.000 0.993 274 Q CA 0.107 55.908 55.803 -0.003 0.000 0.854 274 Q CB 1.530 30.264 28.738 -0.007 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.153 125.871 122.820 -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 1.325 53.116 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 -0.447 55.406 56.100 -0.411 0.000 0.871 276 R CB 0.182 30.407 30.300 -0.125 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.093 123.048 119.950 0.009 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.422 177.212 175.800 -0.017 0.000 1.090 277 F CA 0.507 58.504 58.000 -0.004 0.000 1.065 277 F CB 2.038 41.042 39.000 0.006 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.921 109.820 108.800 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 -0.917 44.229 45.100 0.077 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 0.477 62.550 62.100 -0.045 0.000 1.002 279 T CB 0.458 69.316 68.868 -0.017 0.000 0.919 279 T HN 1.076 nan 8.240 nan 0.000 0.468 280 I N 0.329 120.776 120.570 -0.206 0.000 2.785 280 I HA 0.664 4.834 4.170 0.000 0.000 0.302 280 I C -1.240 174.706 176.117 -0.286 0.000 1.069 280 I CA -1.491 59.563 61.300 -0.410 0.000 1.045 280 I CB 1.884 39.333 38.000 -0.918 0.000 1.236 280 I HN 0.270 nan 8.210 nan 0.000 0.429 281 I N 3.598 124.046 120.570 -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 -0.145 0.000 0.987 281 I CA -0.618 60.617 61.300 -0.108 0.000 1.185 281 I CB 1.464 39.461 38.000 -0.006 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.964 129.595 122.820 -0.315 0.000 2.293 282 A HA 0.491 4.811 4.320 0.000 0.000 0.312 282 A C 1.001 178.568 177.584 -0.028 0.000 1.309 282 A CA -0.731 51.006 52.037 -0.500 0.000 0.839 282 A CB 0.476 18.582 19.000 -1.491 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.822 122.355 120.500 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 30.484 30.300 0.068 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.073 118.778 118.700 0.251 0.000 3.063 284 N HA 0.187 4.927 4.740 0.000 0.000 0.242 284 N C -1.834 173.862 175.510 0.310 0.000 1.146 284 N CA -0.764 52.393 53.050 0.179 0.000 0.974 284 N CB 0.962 39.509 38.487 0.100 0.000 1.584 284 N HN 0.177 nan 8.380 nan 0.000 0.636 285 F N 1.473 121.473 119.950 0.084 0.000 2.678 285 F HA 0.498 5.025 4.527 0.000 0.000 0.308 285 F C -0.887 174.981 175.800 0.114 0.000 1.118 285 F CA -0.830 57.249 58.000 0.131 0.000 0.959 285 F CB 1.042 40.197 39.000 0.259 0.000 1.305 285 F HN 0.147 nan 8.300 nan 0.000 0.443 286 D N -1.093 119.392 120.400 0.141 0.000 2.500 286 D HA 0.287 4.927 4.640 0.000 0.000 0.217 286 D C -0.310 176.103 176.300 0.187 0.000 1.159 286 D CA -0.045 53.985 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 0.524 4.874 4.350 0.000 0.000 0.321 287 T C -0.832 174.023 174.700 0.258 0.000 1.229 287 T CA -0.575 61.675 62.100 0.251 0.000 1.044 287 T CB 1.940 70.871 68.868 0.106 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.178 122.809 120.570 0.102 0.000 2.465 288 I HA 0.582 4.752 4.170 0.000 0.000 0.291 288 I C -0.064 175.941 176.117 -0.186 0.000 1.014 288 I CA -0.884 60.331 61.300 -0.143 0.000 1.093 288 I CB 2.024 39.963 38.000 -0.103 0.000 1.267 288 I HN 0.269 nan 8.210 nan 0.000 0.431 289 R N 6.550 126.903 120.500 -0.245 0.000 2.476 289 R HA 0.611 4.951 4.340 0.000 0.000 0.305 289 R C -2.070 174.158 176.300 -0.121 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.159 0.000 0.867 289 R CB 1.347 31.575 30.300 -0.121 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.900 124.119 121.223 -0.006 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.397 176.634 176.870 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 44.154 42.059 0.186 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.645 119.490 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.763 174.040 174.600 0.339 0.000 1.091 291 S CA -0.554 57.751 58.200 0.176 0.000 1.057 291 S CB 1.141 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 -0.119 119.904 119.950 0.121 0.000 2.693 292 F HA 0.722 5.249 4.527 0.000 0.000 0.309 292 F C -1.053 174.871 175.800 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 1.464 121.426 119.800 0.269 0.000 2.451 293 Q HA 0.682 5.022 4.340 0.000 0.000 0.281 293 Q C -1.935 174.229 176.000 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 1.508 122.862 121.223 0.218 0.000 2.305 294 L HA 0.595 4.935 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 -0.151 54.814 54.840 0.207 0.000 0.819 294 L CB 1.353 43.597 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.366 124.987 119.600 0.036 0.000 2.167 295 M HA 0.463 4.943 4.480 0.000 0.000 0.333 295 M C -0.405 175.867 176.300 -0.046 0.000 1.030 295 M CA -0.715 54.580 55.300 -0.010 0.000 0.963 295 M CB 1.144 33.748 32.600 0.007 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.846 126.296 120.500 -0.083 0.000 2.502 296 R HA 0.202 4.542 4.340 0.000 0.000 0.292 296 R C -2.393 173.861 176.300 -0.076 0.000 0.998 296 R CA -0.904 55.116 56.100 -0.134 0.000 1.056 296 R CB 0.147 30.371 30.300 -0.127 0.000 0.939 296 R HN 0.378 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.033 175.271 177.300 0.008 0.000 1.199 297 P CA -0.898 62.197 63.100 -0.007 0.000 0.763 297 P CB 0.642 32.359 31.700 0.030 0.000 0.790 298 P HA -0.103 nan 4.420 nan 0.000 0.221 298 P C -0.170 177.146 177.300 0.026 0.000 1.150 298 P CA 1.385 64.494 63.100 0.015 0.000 0.800 298 P CB 0.507 32.215 31.700 0.012 0.000 0.787 299 N N 0.290 119.009 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.530 175.009 175.510 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 -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.956 120.587 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.355 176.681 176.300 0.043 0.000 1.065 300 M CA -0.822 54.516 55.300 0.064 0.000 0.916 300 M CB 2.231 34.892 32.600 0.101 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.718 113.855 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.112 172.591 174.700 0.006 0.000 1.036 301 T CA -1.195 60.914 62.100 0.015 0.000 1.044 301 T CB 0.289 69.161 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 1.829 64.922 63.100 -0.012 0.000 0.880 302 P CB -0.382 31.312 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 2.320 179.825 177.584 -0.133 0.000 1.176 303 A CA 2.007 53.993 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 0.067 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 1.619 63.866 62.300 -0.088 0.000 1.029 304 V CB -1.239 30.611 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 -0.008 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 -0.031 0.000 1.177 305 A CA 2.241 54.299 52.037 0.036 0.000 0.636 305 A CB -0.791 18.233 19.000 0.039 0.000 0.815 305 A HN 0.607 nan 8.150 nan 0.000 0.449 306 A N -0.623 122.137 122.820 -0.099 0.000 2.070 306 A HA 0.058 4.378 4.320 0.000 0.000 0.220 306 A C 2.021 179.482 177.584 -0.206 0.000 1.159 306 A CA 1.368 53.337 52.037 -0.113 0.000 0.656 306 A CB -0.491 18.441 19.000 -0.113 0.000 0.800 306 A HN 0.510 nan 8.150 nan 0.000 0.453 307 L N -2.396 118.545 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.058 176.554 176.870 -0.624 0.000 1.104 307 L CA 0.361 54.740 54.840 -0.768 0.000 0.804 307 L CB -0.104 41.101 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.486 121.474 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.946 173.926 175.800 0.119 0.000 1.150 308 F CA -2.260 55.790 58.000 0.084 0.000 1.220 308 F CB 0.205 39.223 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.190 63.073 63.100 0.272 0.000 0.795 309 P CB 1.309 33.160 31.700 0.252 0.000 1.038 310 N N -0.799 118.041 118.700 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 0.369 53.551 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 0.013 122.960 122.820 0.210 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.703 176.779 177.584 -0.171 0.000 1.098 311 A CA -0.754 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 1.253 120.712 119.800 -0.568 0.000 2.524 312 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 312 Q C -1.863 173.973 176.000 -0.272 0.000 1.063 312 Q CA -1.149 54.181 55.803 -0.788 0.000 0.945 312 Q CB -0.020 28.314 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 -1.237 176.067 177.300 0.006 0.000 1.216 313 P CA 0.354 63.383 63.100 -0.118 0.000 0.776 313 P CB 0.323 32.031 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 1.577 177.510 175.800 0.222 0.000 1.122 314 F CA -0.405 57.744 58.000 0.249 0.000 1.139 314 F CB 1.083 40.288 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.466 121.793 120.200 0.212 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.110 176.028 176.600 -0.770 0.000 1.007 315 E CA 0.278 56.576 56.400 -0.170 0.000 0.890 315 E CB 0.476 30.069 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 0.280 4.836 4.556 0.000 0.000 0.335 316 H C -0.847 174.358 175.328 -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 1.225 120.226 119.070 -0.115 0.000 2.690 317 H HA 0.371 4.927 4.556 0.000 0.000 0.289 317 H C 0.251 175.647 175.328 0.113 0.000 1.089 317 H CA -0.830 55.152 56.048 -0.109 0.000 1.299 317 H CB 0.872 30.313 29.762 -0.534 0.000 1.405 317 H HN 0.672 nan 8.280 nan 0.000 0.463 318 A N 3.914 126.931 122.820 0.329 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.150 177.907 177.584 0.289 0.000 1.056 318 A CA 0.287 52.464 52.037 0.233 0.000 0.757 318 A CB -0.084 18.925 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.014 116.709 114.554 0.235 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.388 174.415 174.700 0.172 0.000 1.031 319 T CA -0.176 62.079 62.100 0.259 0.000 0.993 319 T CB 1.443 70.491 68.868 0.300 0.000 1.045 319 T HN 1.356 nan 8.240 nan 0.000 0.454 320 V N 0.019 120.028 119.914 0.158 0.000 2.823 320 V HA 1.107 5.227 4.120 0.000 0.000 0.312 320 V C -0.030 176.094 176.094 0.051 0.000 1.072 320 V CA -0.601 61.785 62.300 0.143 0.000 0.937 320 V CB 1.606 33.597 31.823 0.280 0.000 1.013 320 V HN 1.130 nan 8.190 nan 0.000 0.430 321 G N 1.927 110.665 108.800 -0.103 0.000 2.687 321 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 321 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 321 G C -1.902 172.767 174.900 -0.385 0.000 1.420 321 G CA -0.919 44.001 45.100 -0.299 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.515 120.477 121.223 -0.385 0.000 2.424 322 L HA 0.704 5.044 4.340 0.000 0.000 0.258 322 L C -0.666 176.139 176.870 -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 44.822 42.059 -0.284 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.689 117.219 114.554 -0.039 0.000 2.879 323 T HA 0.602 4.952 4.350 0.000 0.000 0.290 323 T C -1.138 173.599 174.700 0.061 0.000 0.993 323 T CA -0.344 61.764 62.100 0.013 0.000 0.975 323 T CB 1.781 70.650 68.868 0.003 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.906 125.185 121.223 0.093 0.000 2.409 324 L HA 0.706 5.046 4.340 0.000 0.000 0.272 324 L C -1.032 175.943 176.870 0.176 0.000 0.980 324 L CA -0.671 54.253 54.840 0.139 0.000 0.826 324 L CB 1.166 43.316 42.059 0.152 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.947 126.548 120.500 0.168 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.148 175.255 176.300 0.171 0.000 0.968 325 R CA -0.752 55.453 56.100 0.175 0.000 0.872 325 R CB 2.268 32.643 30.300 0.125 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.803 124.489 120.570 0.193 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.234 177.418 176.117 0.111 0.000 1.098 326 I CA -0.135 61.262 61.300 0.162 0.000 1.277 326 I CB 0.862 38.967 38.000 0.176 0.000 1.434 326 I HN 0.526 nan 8.210 nan 0.000 0.498 327 E N 3.740 124.009 120.200 0.114 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.598 177.305 176.600 0.179 0.000 0.987 327 E CA 0.856 57.338 56.400 0.137 0.000 0.799 327 E CB 0.077 29.867 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 -0.799 173.890 174.600 0.149 0.000 1.149 328 S CA -0.393 57.916 58.200 0.183 0.000 0.837 328 S CB 2.632 65.941 63.200 0.182 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.520 123.441 122.820 0.169 0.000 2.566 329 A HA 0.749 5.069 4.320 0.000 0.000 0.290 329 A C -1.708 175.981 177.584 0.175 0.000 1.071 329 A CA -0.698 51.415 52.037 0.127 0.000 0.658 329 A CB 0.794 19.830 19.000 0.060 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.266 119.721 119.914 0.120 0.000 2.628 330 V HA 0.660 4.780 4.120 0.000 0.000 0.306 330 V C -0.347 175.778 176.094 0.051 0.000 1.045 330 V CA -0.465 61.942 62.300 0.179 0.000 0.905 330 V CB 1.363 33.275 31.823 0.149 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.900 122.250 119.300 0.083 0.000 2.626 331 C HA 0.457 4.917 4.460 0.000 0.000 0.310 331 C C 1.362 176.452 174.990 0.166 0.000 1.191 331 C CA -0.354 58.647 59.018 -0.029 0.000 1.517 331 C CB 1.737 29.306 27.740 -0.285 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.159 121.418 120.200 0.099 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.300 177.009 176.600 0.182 0.000 1.010 332 E CA 0.580 57.076 56.400 0.160 0.000 0.856 332 E CB 0.358 30.092 29.700 0.056 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.168 115.900 115.700 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 0.168 nan 8.310 nan 0.000 0.506 334 V N 1.913 121.711 119.914 -0.195 0.000 2.843 334 V HA 0.545 4.665 4.120 0.000 0.000 0.305 334 V C -0.400 175.781 176.094 0.146 0.000 1.065 334 V CA -0.019 62.178 62.300 -0.172 0.000 1.116 334 V CB -0.434 31.351 31.823 -0.065 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.471 123.871 121.223 0.295 0.000 2.479 335 L HA 0.825 5.165 4.340 0.000 0.000 0.255 335 L C 0.167 177.178 176.870 0.236 0.000 1.026 335 L CA -0.741 54.243 54.840 0.240 0.000 0.842 335 L CB 2.083 44.092 42.059 -0.084 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.196 122.820 -0.393 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.983 176.476 177.584 -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 -1.320 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.021 119.325 120.400 -0.090 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.174 176.433 176.300 -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 -0.674 122.110 122.820 -0.059 0.000 2.251 338 A HA 0.285 4.605 4.320 0.000 0.000 0.209 338 A C 1.273 178.861 177.584 0.007 0.000 1.187 338 A CA 0.746 52.744 52.037 -0.066 0.000 0.823 338 A CB -0.339 18.573 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 0.621 175.194 174.600 -0.044 0.000 1.083 339 S CA -0.167 58.051 58.200 0.032 0.000 0.873 339 S CB 0.232 63.487 63.200 0.093 0.000 0.814 339 S HN 0.488 nan 8.310 nan 0.000 0.476 340 K N 2.376 122.726 120.400 -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 0.339 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 -0.802 113.616 114.554 -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 -0.094 61.869 62.100 -0.227 0.000 0.988 341 T CB 0.025 68.794 68.868 -0.165 0.000 0.988 341 T HN 0.317 nan 8.240 nan 0.000 0.530 342 M N 1.206 120.509 119.600 -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 56.313 55.300 -0.759 0.000 1.103 342 M CB -1.017 30.792 32.600 -1.317 0.000 1.307 342 M HN 0.351 nan 8.290 nan 0.000 0.409 343 L N 0.026 120.781 121.223 -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 2.326 56.997 54.840 -0.282 0.000 0.748 343 L CB -1.141 40.808 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 -0.781 18.150 19.000 -0.116 0.000 0.814 344 A HN 0.649 nan 8.150 nan 0.000 0.444 345 N N 0.170 118.794 118.700 -0.127 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 -0.518 37.901 38.487 -0.113 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.398 121.297 119.914 -0.025 0.000 2.295 346 V HA -0.202 3.918 4.120 0.000 0.000 0.246 346 V C 2.279 178.394 176.094 0.036 0.000 1.049 346 V CA 1.835 64.160 62.300 0.042 0.000 1.024 346 V CB -1.020 30.868 31.823 0.107 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.349 114.213 114.554 0.012 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.132 176.840 174.700 0.013 0.000 1.039 347 T CA 1.829 63.937 62.100 0.013 0.000 1.142 347 T CB -0.260 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 0.778 116.476 115.700 -0.003 0.000 2.368 348 S HA -0.056 4.414 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 0.690 58.882 58.200 -0.013 0.000 0.988 348 S CB -0.437 62.746 63.200 -0.029 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.015 121.957 119.914 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 1.642 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 -0.419 120.157 120.500 0.126 0.000 2.081 350 R HA -0.193 4.147 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 1.683 57.861 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 0.175 119.999 119.800 0.039 0.000 2.046 351 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 351 Q C 2.083 178.055 176.000 -0.047 0.000 0.975 351 Q CA 1.369 57.175 55.803 0.005 0.000 0.836 351 Q CB -0.031 28.701 28.738 -0.010 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.142 120.266 120.200 -0.126 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.659 177.013 176.600 -0.410 0.000 0.994 352 E CA 1.010 57.222 56.400 -0.314 0.000 0.801 352 E CB 0.054 29.460 29.700 -0.490 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.534 119.781 120.300 0.023 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.703 176.620 175.900 0.029 0.000 1.186 353 Y CA 0.006 58.122 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 -2.325 16.714 19.000 0.066 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.533 121.174 120.570 0.119 0.000 2.598 355 I HA 0.150 4.320 4.170 0.000 0.000 0.284 355 I C -1.336 174.834 176.117 0.089 0.000 1.140 355 I CA -1.575 59.791 61.300 0.110 0.000 1.420 355 I CB -0.323 37.753 38.000 0.126 0.000 1.387 355 I HN 0.188 nan 8.210 nan 0.000 0.553 356 P HA 0.094 nan 4.420 nan 0.000 0.269 356 P C -0.342 177.003 177.300 0.075 0.000 1.215 356 P CA -0.416 62.724 63.100 0.066 0.000 0.780 356 P CB 0.465 32.199 31.700 0.055 0.000 0.898 357 V N 1.888 121.844 119.914 0.070 0.000 2.673 357 V HA 0.282 4.402 4.120 0.000 0.000 0.303 357 V C 1.260 177.397 176.094 0.071 0.000 1.046 357 V CA 0.904 63.252 62.300 0.080 0.000 1.126 357 V CB 0.109 31.973 31.823 0.067 0.000 0.934 357 V HN 0.835 nan 8.190 nan 0.000 0.487 358 G N 4.450 113.300 108.800 0.083 0.000 2.795 358 G HA2 0.561 4.521 3.960 0.000 0.000 0.267 358 G HA3 0.561 4.521 3.960 0.000 0.000 0.267 358 G C -1.456 173.459 174.900 0.025 0.000 1.362 358 G CA -0.527 44.604 45.100 0.052 0.000 1.048 358 G HN 0.580 nan 8.290 nan 0.000 0.547 359 P HA 0.080 nan 4.420 nan 0.000 0.240 359 P C 1.227 178.488 177.300 -0.065 0.000 1.190 359 P CA 0.354 63.438 63.100 -0.027 0.000 0.781 359 P CB 0.565 32.246 31.700 -0.032 0.000 0.931 360 V N -0.948 118.886 119.914 -0.133 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.284 177.264 176.094 -0.190 0.000 1.081 360 V CA 0.602 62.745 62.300 -0.261 0.000 1.107 360 V CB -0.787 30.709 31.823 -0.545 0.000 0.808 360 V HN -0.117 nan 8.190 nan 0.000 0.486 361 F N 2.392 122.366 119.950 0.040 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.678 174.144 175.800 0.036 0.000 1.112 361 F CA -2.339 55.687 58.000 0.043 0.000 1.192 361 F CB 0.290 39.328 39.000 0.064 0.000 1.185 361 F HN 0.079 nan 8.300 nan 0.000 0.552 362 P HA 0.116 nan 4.420 nan 0.000 0.272 362 P C -2.695 174.682 177.300 0.128 0.000 1.230 362 P CA -1.404 61.777 63.100 0.134 0.000 0.788 362 P CB -0.077 31.676 31.700 0.089 0.000 0.949 363 P HA 0.013 nan 4.420 nan 0.000 0.262 363 P C 1.042 178.387 177.300 0.074 0.000 1.182 363 P CA 1.487 64.635 63.100 0.080 0.000 0.761 363 P CB -0.298 31.437 31.700 0.059 0.000 0.795 364 G N 3.827 112.670 108.800 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 0.616 175.551 174.900 0.059 0.000 0.986 364 G CA 0.132 45.268 45.100 0.060 0.000 0.683 364 G HN 0.525 nan 8.290 nan 0.000 0.527 365 M N -0.797 118.841 119.600 0.064 0.000 2.576 365 M HA -0.160 4.321 4.480 0.000 0.000 0.200 365 M C 0.517 176.867 176.300 0.084 0.000 0.487 365 M CA 0.887 56.203 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 1.058 119.808 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.100 176.681 175.510 0.119 0.000 1.310 366 N CA 0.493 53.602 53.050 0.099 0.000 0.877 366 N CB 0.229 38.754 38.487 0.064 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.206 125.501 121.300 -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 1.268 58.602 57.345 -0.019 0.000 1.284 367 W CB -0.277 29.180 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 0.735 121.083 120.400 -0.088 0.000 2.117 369 D HA -0.015 4.625 4.640 0.000 0.000 0.197 369 D C 2.098 178.307 176.300 -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 0.100 121.168 121.223 -0.257 0.000 1.994 370 L HA -0.166 4.174 4.340 0.000 0.000 0.208 370 L C 2.267 178.794 176.870 -0.572 0.000 1.071 370 L CA 0.869 55.496 54.840 -0.355 0.000 0.745 370 L CB -0.109 41.696 42.059 -0.424 0.000 0.892 370 L HN -0.023 nan 8.230 nan 0.000 0.431 371 I N -0.831 119.169 120.570 -0.951 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.207 178.138 176.117 -0.310 0.000 1.160 371 I CA 1.535 62.340 61.300 -0.825 0.000 1.445 371 I CB -0.235 37.166 38.000 -0.999 0.000 1.086 371 I HN 0.190 nan 8.210 nan 0.000 0.433 372 T N 1.264 115.685 114.554 -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 1.189 63.242 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 0.842 119.523 118.700 -0.032 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.344 174.212 175.510 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 2.219 122.461 120.300 -0.096 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.911 176.773 175.900 -0.064 0.000 1.292 374 Y CA -0.643 57.399 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 2.682 118.414 115.700 0.054 0.000 2.589 375 S HA 0.141 4.611 4.470 0.000 0.000 0.265 375 S C -1.824 172.691 174.600 -0.142 0.000 1.342 375 S CA -1.199 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 0.391 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 1.395 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 0.760 121.233 120.500 -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 -0.651 29.799 30.300 0.251 0.000 0.861 378 R HN 0.667 nan 8.270 nan 0.000 0.440 379 E N 1.011 121.232 120.200 0.035 0.000 2.072 379 E HA -0.179 4.171 4.350 0.000 0.000 0.191 379 E C 1.120 177.723 176.600 0.006 0.000 0.985 379 E CA 1.333 57.704 56.400 -0.049 0.000 0.801 379 E CB 0.119 29.522 29.700 -0.495 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.451 120.833 120.400 -0.030 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.197 380 D C 1.707 178.055 176.300 0.079 0.000 0.987 380 D CA 0.721 54.718 54.000 -0.005 0.000 0.829 380 D CB -0.400 40.376 40.800 -0.040 0.000 0.961 380 D HN 0.215 nan 8.370 nan 0.000 0.460 381 N N 0.617 119.362 118.700 0.074 0.000 2.120 381 N HA -0.094 4.646 4.740 0.000 0.000 0.188 381 N C 2.027 177.760 175.510 0.371 0.000 1.024 381 N CA 0.305 53.443 53.050 0.146 0.000 0.852 381 N CB -0.182 38.218 38.487 -0.145 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.489 122.949 121.223 0.395 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.595 179.430 176.870 -0.060 0.000 1.077 382 L CA 1.434 56.336 54.840 0.103 0.000 0.747 382 L CB -0.381 41.648 42.059 -0.050 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.183 119.666 119.800 0.081 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.312 178.558 176.000 0.409 0.000 0.974 383 Q CA 1.555 57.487 55.803 0.215 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 -0.411 120.328 120.500 0.399 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.139 178.648 176.300 0.348 0.000 1.134 384 R CA 1.508 57.893 56.100 0.476 0.000 0.952 384 R CB -0.307 30.222 30.300 0.382 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.422 120.536 119.914 0.334 0.000 2.427 385 V HA -0.184 3.936 4.120 0.000 0.000 0.248 385 V C 1.960 178.304 176.094 0.416 0.000 1.051 385 V CA 1.672 64.166 62.300 0.323 0.000 1.048 385 V CB -0.366 31.662 31.823 0.342 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.174 119.894 119.950 0.196 0.000 2.163 386 F HA -0.173 4.354 4.527 0.000 0.000 0.297 386 F C 2.538 178.429 175.800 0.153 0.000 1.094 386 F CA 1.387 59.482 58.000 0.158 0.000 1.290 386 F CB -0.309 38.850 39.000 0.266 0.000 1.017 386 F HN 0.146 nan 8.300 nan 0.000 0.483 387 T N -0.200 114.657 114.554 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 1.147 63.487 62.100 0.399 0.000 1.142 387 T CB -0.505 68.632 68.868 0.449 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.642 121.635 119.914 0.133 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.885 178.994 176.094 0.026 0.000 1.047 388 V CA 1.571 63.902 62.300 0.053 0.000 1.035 388 V CB -1.177 30.675 31.823 0.049 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N 0.816 123.654 122.820 0.030 0.000 1.933 389 A HA -0.219 4.101 4.320 0.000 0.000 0.218 389 A C 2.543 180.066 177.584 -0.102 0.000 1.175 389 A CA 2.322 54.333 52.037 -0.044 0.000 0.628 389 A CB -0.733 18.215 19.000 -0.087 0.000 0.814 389 A HN 0.692 nan 8.150 nan 0.000 0.444 390 S N -0.232 115.384 115.700 -0.140 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 1.247 59.335 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 1.569 122.150 120.570 0.017 0.000 2.286 391 I HA -0.081 4.089 4.170 0.000 0.000 0.245 391 I C 3.025 179.145 176.117 0.005 0.000 1.104 391 I CA 1.278 62.618 61.300 0.066 0.000 1.397 391 I CB -0.286 37.761 38.000 0.078 0.000 1.072 391 I HN 0.299 nan 8.210 nan 0.000 0.417 392 R N 0.522 121.008 120.500 -0.022 0.000 2.081 392 R HA -0.185 4.155 4.340 0.000 0.000 0.235 392 R C 2.337 178.615 176.300 -0.038 0.000 1.131 392 R CA 1.792 57.869 56.100 -0.037 0.000 0.960 392 R CB -0.278 29.997 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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61.650 62.300 -0.014 0.000 0.842 396 V CB 1.748 33.564 31.823 -0.012 0.000 0.996 396 V HN 0.132 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.389 120.400 -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