REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gzu_1_O DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLIKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANTQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVITS ADGATTWYFN DATA SEQUENCE PVILRPNNVE IEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASE TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.195 176.300 -0.175 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.369 32.600 -0.385 0.000 1.302 2 D N 1.718 122.022 120.400 -0.160 0.000 2.191 2 D HA -0.164 4.476 4.640 0.000 0.000 0.195 2 D C 1.660 178.006 176.300 0.077 0.000 1.003 2 D CA 2.375 56.347 54.000 -0.047 0.000 0.867 2 D CB -1.345 39.476 40.800 0.036 0.000 0.926 2 D HN 0.356 nan 8.370 nan 0.000 0.450 3 V N 0.662 120.611 119.914 0.058 0.000 2.220 3 V HA -0.342 3.778 4.120 0.000 0.000 0.250 3 V C 2.528 178.673 176.094 0.084 0.000 1.053 3 V CA 2.024 64.379 62.300 0.090 0.000 1.019 3 V CB -1.130 30.737 31.823 0.074 0.000 0.646 3 V HN 0.258 nan 8.190 nan 0.000 0.455 4 L N -0.404 120.839 121.223 0.032 0.000 2.026 4 L HA -0.319 4.021 4.340 0.000 0.000 0.231 4 L C 2.241 179.145 176.870 0.056 0.000 1.095 4 L CA 2.906 57.755 54.840 0.014 0.000 0.810 4 L CB -1.346 40.688 42.059 -0.041 0.000 0.909 4 L HN 0.533 nan 8.230 nan 0.000 0.444 5 Y N 0.526 120.800 120.300 -0.043 0.000 1.938 5 Y HA -0.423 4.127 4.550 0.000 0.000 0.253 5 Y C 2.752 178.687 175.900 0.058 0.000 1.163 5 Y CA 2.393 60.488 58.100 -0.008 0.000 1.086 5 Y CB -1.248 37.202 38.460 -0.016 0.000 0.928 5 Y HN 0.404 nan 8.280 nan 0.000 0.493 6 S N 0.775 116.451 115.700 -0.040 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.069 176.633 174.600 -0.059 0.000 1.073 6 S CA 2.273 60.456 58.200 -0.029 0.000 1.186 6 S CB -1.157 62.139 63.200 0.160 0.000 1.084 6 S HN 0.567 nan 8.310 nan 0.000 0.434 7 L N 0.912 122.135 121.223 -0.000 0.000 2.186 7 L HA -0.310 4.030 4.340 0.000 0.000 0.221 7 L C 2.449 179.324 176.870 0.008 0.000 1.087 7 L CA 1.640 56.500 54.840 0.034 0.000 0.794 7 L CB -0.976 41.121 42.059 0.064 0.000 0.893 7 L HN 0.300 nan 8.230 nan 0.000 0.442 8 S N -0.620 115.037 115.700 -0.072 0.000 2.315 8 S HA -0.129 4.341 4.470 0.000 0.000 0.211 8 S C 1.835 176.377 174.600 -0.097 0.000 1.029 8 S CA 0.901 59.051 58.200 -0.083 0.000 0.956 8 S CB -0.228 62.906 63.200 -0.110 0.000 0.918 8 S HN 0.199 nan 8.310 nan 0.000 0.470 9 K N 1.533 121.800 120.400 -0.222 0.000 2.304 9 K HA -0.124 4.196 4.320 0.000 0.000 0.204 9 K C 1.827 178.476 176.600 0.082 0.000 1.044 9 K CA 1.704 57.926 56.287 -0.110 0.000 0.932 9 K CB -0.877 31.478 32.500 -0.241 0.000 0.735 9 K HN 0.322 nan 8.250 nan 0.000 0.468 10 T N 0.720 115.313 114.554 0.064 0.000 2.639 10 T HA -0.072 4.278 4.350 0.000 0.000 0.261 10 T C 1.673 176.377 174.700 0.008 0.000 1.053 10 T CA 1.620 63.742 62.100 0.037 0.000 1.158 10 T CB -0.227 68.648 68.868 0.011 0.000 0.863 10 T HN 0.142 nan 8.240 nan 0.000 0.413 11 L N 0.867 122.095 121.223 0.009 0.000 2.012 11 L HA -0.129 4.211 4.340 0.000 0.000 0.210 11 L C 2.699 179.543 176.870 -0.043 0.000 1.073 11 L CA 1.523 56.351 54.840 -0.019 0.000 0.748 11 L CB -0.613 41.457 42.059 0.017 0.000 0.891 11 L HN 0.236 nan 8.230 nan 0.000 0.431 12 K N 0.750 121.134 120.400 -0.027 0.000 1.969 12 K HA -0.246 4.074 4.320 0.000 0.000 0.216 12 K C 1.583 178.167 176.600 -0.027 0.000 1.048 12 K CA 2.308 58.580 56.287 -0.026 0.000 0.948 12 K CB -0.231 32.256 32.500 -0.021 0.000 0.726 12 K HN 0.116 nan 8.250 nan 0.000 0.442 13 D N -0.108 120.290 120.400 -0.003 0.000 2.393 13 D HA -0.126 4.514 4.640 0.000 0.000 0.220 13 D C 1.133 177.407 176.300 -0.043 0.000 0.974 13 D CA 0.976 54.980 54.000 0.007 0.000 0.931 13 D CB 0.134 40.985 40.800 0.084 0.000 0.889 13 D HN 0.416 nan 8.370 nan 0.000 0.512 14 A N -0.082 122.687 122.820 -0.085 0.000 1.941 14 A HA 0.071 4.391 4.320 0.000 0.000 0.214 14 A C 2.004 179.498 177.584 -0.150 0.000 1.368 14 A CA 0.387 52.318 52.037 -0.175 0.000 0.651 14 A CB -0.315 18.520 19.000 -0.276 0.000 1.064 14 A HN 0.075 nan 8.150 nan 0.000 0.492 15 R N -0.249 120.180 120.500 -0.118 0.000 2.355 15 R HA -0.134 4.206 4.340 0.000 0.000 0.219 15 R C 0.521 176.783 176.300 -0.063 0.000 1.107 15 R CA 1.576 57.623 56.100 -0.088 0.000 1.021 15 R CB -0.126 30.139 30.300 -0.058 0.000 0.852 15 R HN 0.533 nan 8.270 nan 0.000 0.475 16 D N -0.470 119.894 120.400 -0.060 0.000 2.735 16 D HA -0.013 4.627 4.640 0.000 0.000 0.267 16 D C 1.128 177.402 176.300 -0.042 0.000 1.081 16 D CA 0.715 54.691 54.000 -0.041 0.000 0.980 16 D CB -0.010 40.772 40.800 -0.030 0.000 1.129 16 D HN 0.084 nan 8.370 nan 0.000 0.459 17 K N 0.346 120.717 120.400 -0.049 0.000 2.504 17 K HA 0.127 4.447 4.320 0.000 0.000 0.195 17 K C 0.298 176.867 176.600 -0.053 0.000 1.036 17 K CA 0.333 56.593 56.287 -0.046 0.000 0.984 17 K CB 0.397 32.871 32.500 -0.043 0.000 0.788 17 K HN 0.163 nan 8.250 nan 0.000 0.488 18 I N 2.082 122.610 120.570 -0.069 0.000 2.337 18 I HA 0.123 4.293 4.170 0.000 0.000 0.285 18 I C -0.608 175.488 176.117 -0.036 0.000 1.041 18 I CA -0.852 60.413 61.300 -0.059 0.000 1.199 18 I CB 1.076 39.004 38.000 -0.121 0.000 1.370 18 I HN -0.262 nan 8.210 nan 0.000 0.470 19 V N 1.195 121.107 119.914 -0.004 0.000 3.120 19 V HA 0.416 4.536 4.120 0.000 0.000 0.303 19 V C -0.234 175.875 176.094 0.026 0.000 1.238 19 V CA -1.102 61.200 62.300 0.004 0.000 1.008 19 V CB 1.792 33.611 31.823 -0.007 0.000 1.064 19 V HN 0.706 nan 8.190 nan 0.000 0.434 20 E N 1.124 121.341 120.200 0.028 0.000 2.752 20 E HA 0.321 4.671 4.350 0.000 0.000 0.241 20 E C 1.094 177.710 176.600 0.026 0.000 1.016 20 E CA 1.626 58.047 56.400 0.035 0.000 0.952 20 E CB -0.314 29.402 29.700 0.026 0.000 0.921 20 E HN 1.511 nan 8.360 nan 0.000 0.515 21 G N 3.268 112.085 108.800 0.029 0.000 3.038 21 G HA2 -0.266 3.694 3.960 0.000 0.000 0.197 21 G HA3 -0.266 3.694 3.960 0.000 0.000 0.197 21 G C 0.469 175.380 174.900 0.018 0.000 1.925 21 G CA -0.160 44.952 45.100 0.019 0.000 1.405 21 G HN 0.727 nan 8.290 nan 0.000 0.524 22 T N 1.964 116.526 114.554 0.014 0.000 2.826 22 T HA 0.152 4.502 4.350 0.000 0.000 0.301 22 T C 0.788 175.496 174.700 0.014 0.000 1.038 22 T CA 0.927 63.031 62.100 0.007 0.000 1.134 22 T CB -0.024 68.841 68.868 -0.005 0.000 1.083 22 T HN 1.060 nan 8.240 nan 0.000 0.494 23 L N 5.101 126.332 121.223 0.013 0.000 2.466 23 L HA 0.288 4.628 4.340 0.000 0.000 0.257 23 L C 1.194 178.088 176.870 0.040 0.000 1.189 23 L CA -0.829 54.033 54.840 0.037 0.000 0.813 23 L CB 0.394 42.472 42.059 0.032 0.000 1.118 23 L HN 0.891 nan 8.230 nan 0.000 0.471 24 Y N 1.534 121.813 120.300 -0.035 0.000 1.993 24 Y HA -0.346 4.204 4.550 0.000 0.000 0.237 24 Y C 2.618 178.504 175.900 -0.023 0.000 1.071 24 Y CA 2.320 60.395 58.100 -0.041 0.000 1.046 24 Y CB -0.793 37.639 38.460 -0.046 0.000 0.949 24 Y HN 0.823 nan 8.280 nan 0.000 0.497 25 S N 0.543 116.149 115.700 -0.157 0.000 2.557 25 S HA -0.232 4.238 4.470 0.000 0.000 0.267 25 S C 1.005 175.496 174.600 -0.181 0.000 0.972 25 S CA 1.376 59.464 58.200 -0.188 0.000 0.963 25 S CB -0.889 62.323 63.200 0.020 0.000 0.739 25 S HN 0.613 nan 8.310 nan 0.000 0.534 26 N N 0.820 119.407 118.700 -0.189 0.000 2.280 26 N HA 0.124 4.864 4.740 0.000 0.000 0.192 26 N C 1.161 176.588 175.510 -0.139 0.000 1.109 26 N CA 0.978 53.957 53.050 -0.119 0.000 0.855 26 N CB 1.038 39.480 38.487 -0.075 0.000 0.974 26 N HN 0.680 nan 8.380 nan 0.000 0.482 27 V N -3.131 116.640 119.914 -0.238 0.000 3.382 27 V HA 0.172 4.292 4.120 0.000 0.000 0.296 27 V C 2.043 178.002 176.094 -0.225 0.000 1.529 27 V CA 0.391 62.570 62.300 -0.202 0.000 1.048 27 V CB 0.098 31.805 31.823 -0.195 0.000 0.878 27 V HN 0.080 nan 8.190 nan 0.000 0.442 28 S N 1.579 117.091 115.700 -0.314 0.000 2.359 28 S HA -0.318 4.152 4.470 0.000 0.000 0.222 28 S C 1.585 176.138 174.600 -0.078 0.000 1.038 28 S CA 2.154 60.223 58.200 -0.218 0.000 1.051 28 S CB -0.984 62.118 63.200 -0.162 0.000 0.944 28 S HN 0.622 nan 8.310 nan 0.000 0.433 29 D N 1.238 121.608 120.400 -0.051 0.000 2.182 29 D HA -0.039 4.601 4.640 0.000 0.000 0.201 29 D C 1.893 178.189 176.300 -0.008 0.000 0.986 29 D CA 1.065 55.062 54.000 -0.005 0.000 0.847 29 D CB -0.327 40.485 40.800 0.021 0.000 0.942 29 D HN 0.365 nan 8.370 nan 0.000 0.467 30 L N 0.963 122.169 121.223 -0.030 0.000 2.022 30 L HA -0.099 4.241 4.340 0.000 0.000 0.204 30 L C 2.126 178.970 176.870 -0.043 0.000 1.076 30 L CA 1.017 55.832 54.840 -0.042 0.000 0.749 30 L CB -0.674 41.356 42.059 -0.049 0.000 0.903 30 L HN -0.148 nan 8.230 nan 0.000 0.439 31 I N 0.128 120.674 120.570 -0.039 0.000 2.203 31 I HA -0.435 3.735 4.170 0.000 0.000 0.237 31 I C 2.567 178.728 176.117 0.074 0.000 0.993 31 I CA 1.613 62.927 61.300 0.023 0.000 1.277 31 I CB -1.769 36.252 38.000 0.035 0.000 0.984 31 I HN 0.471 nan 8.210 nan 0.000 0.402 32 Q N 0.139 119.958 119.800 0.033 0.000 1.914 32 Q HA -0.339 4.001 4.340 0.000 0.000 0.222 32 Q C 2.127 178.122 176.000 -0.008 0.000 1.031 32 Q CA 2.611 58.426 55.803 0.020 0.000 0.886 32 Q CB -0.977 27.765 28.738 0.006 0.000 0.982 32 Q HN 0.617 nan 8.270 nan 0.000 0.417 33 Q N 0.150 119.910 119.800 -0.066 0.000 2.124 33 Q HA -0.244 4.096 4.340 0.000 0.000 0.215 33 Q C 1.789 177.719 176.000 -0.116 0.000 1.015 33 Q CA 2.293 57.996 55.803 -0.165 0.000 0.890 33 Q CB -0.878 27.627 28.738 -0.388 0.000 0.966 33 Q HN 0.347 nan 8.270 nan 0.000 0.412 34 F N 0.990 120.811 119.950 -0.216 0.000 2.000 34 F HA -0.306 4.221 4.527 0.000 0.000 0.296 34 F C 1.950 177.661 175.800 -0.149 0.000 1.159 34 F CA 2.388 60.270 58.000 -0.197 0.000 1.183 34 F CB -1.026 37.870 39.000 -0.174 0.000 0.959 34 F HN 0.247 nan 8.300 nan 0.000 0.490 35 N N 0.386 119.031 118.700 -0.092 0.000 2.058 35 N HA -0.368 4.372 4.740 0.000 0.000 0.200 35 N C 1.850 177.240 175.510 -0.199 0.000 1.033 35 N CA 2.066 55.018 53.050 -0.164 0.000 0.880 35 N CB -1.103 37.379 38.487 -0.009 0.000 1.069 35 N HN 0.430 nan 8.380 nan 0.000 0.461 36 Q N 1.097 120.821 119.800 -0.127 0.000 2.207 36 Q HA -0.232 4.108 4.340 0.000 0.000 0.215 36 Q C 2.000 177.906 176.000 -0.157 0.000 1.006 36 Q CA 2.067 57.801 55.803 -0.116 0.000 0.903 36 Q CB -0.495 28.186 28.738 -0.095 0.000 0.947 36 Q HN 0.553 nan 8.270 nan 0.000 0.414 37 M N -0.680 118.784 119.600 -0.227 0.000 2.139 37 M HA -0.150 4.330 4.480 0.000 0.000 0.260 37 M C 1.955 178.129 176.300 -0.210 0.000 1.078 37 M CA 2.173 57.336 55.300 -0.230 0.000 1.106 37 M CB -0.316 32.097 32.600 -0.312 0.000 1.275 37 M HN 0.393 nan 8.290 nan 0.000 0.425 38 I N 0.820 121.208 120.570 -0.304 0.000 2.188 38 I HA -0.444 3.726 4.170 0.000 0.000 0.246 38 I C 2.337 178.421 176.117 -0.055 0.000 1.033 38 I CA 2.070 63.281 61.300 -0.148 0.000 1.307 38 I CB -1.025 36.855 38.000 -0.200 0.000 1.005 38 I HN 0.482 nan 8.210 nan 0.000 0.421 39 I N 0.430 120.945 120.570 -0.092 0.000 2.052 39 I HA -0.327 3.843 4.170 0.000 0.000 0.235 39 I C 2.644 178.698 176.117 -0.106 0.000 1.046 39 I CA 2.282 63.540 61.300 -0.070 0.000 1.308 39 I CB -0.986 36.970 38.000 -0.074 0.000 1.031 39 I HN 0.270 nan 8.210 nan 0.000 0.395 40 T N 1.056 115.515 114.554 -0.160 0.000 2.751 40 T HA -0.222 4.128 4.350 0.000 0.000 0.268 40 T C 1.782 176.276 174.700 -0.343 0.000 1.045 40 T CA 1.441 63.383 62.100 -0.263 0.000 1.142 40 T CB -0.143 68.550 68.868 -0.291 0.000 0.851 40 T HN 0.178 nan 8.240 nan 0.000 0.474 41 M N 1.054 120.501 119.600 -0.255 0.000 2.094 41 M HA 0.105 4.585 4.480 0.000 0.000 0.256 41 M C 0.852 177.051 176.300 -0.169 0.000 1.096 41 M CA 0.616 55.725 55.300 -0.319 0.000 1.133 41 M CB -1.494 30.911 32.600 -0.324 0.000 1.284 41 M HN 0.121 nan 8.290 nan 0.000 0.424 42 N N 1.303 120.031 118.700 0.047 0.000 1.830 42 N HA -0.071 4.669 4.740 0.000 0.000 0.322 42 N C 1.173 176.735 175.510 0.088 0.000 1.272 42 N CA 1.520 54.672 53.050 0.170 0.000 0.789 42 N CB 0.014 38.593 38.487 0.154 0.000 1.014 42 N HN 0.698 nan 8.380 nan 0.000 0.502 43 G N 2.044 110.931 108.800 0.145 0.000 2.349 43 G HA2 -0.249 3.711 3.960 0.000 0.000 0.213 43 G HA3 -0.249 3.711 3.960 0.000 0.000 0.213 43 G C 0.026 175.000 174.900 0.123 0.000 1.044 43 G CA -0.352 44.811 45.100 0.105 0.000 0.633 43 G HN 0.612 nan 8.290 nan 0.000 0.506 44 N N 2.072 120.844 118.700 0.120 0.000 2.472 44 N HA 0.403 5.143 4.740 0.000 0.000 0.277 44 N C -0.452 175.258 175.510 0.333 0.000 1.081 44 N CA 0.124 53.293 53.050 0.198 0.000 0.973 44 N CB 1.186 39.840 38.487 0.279 0.000 1.105 44 N HN 0.578 nan 8.380 nan 0.000 0.470 45 E N 1.328 121.707 120.200 0.298 0.000 2.231 45 E HA 0.410 4.760 4.350 0.000 0.000 0.277 45 E C -0.789 176.040 176.600 0.382 0.000 0.999 45 E CA -0.372 56.257 56.400 0.382 0.000 0.827 45 E CB 1.209 31.042 29.700 0.221 0.000 1.101 45 E HN 0.324 nan 8.360 nan 0.000 0.393 46 F N 0.833 120.965 119.950 0.304 0.000 2.618 46 F HA 0.384 4.911 4.527 0.000 0.000 0.332 46 F C -0.202 175.837 175.800 0.398 0.000 1.061 46 F CA -0.710 57.494 58.000 0.340 0.000 0.974 46 F CB 2.028 41.290 39.000 0.437 0.000 1.310 46 F HN 0.286 nan 8.300 nan 0.000 0.491 47 Q N 0.896 120.978 119.800 0.470 0.000 2.268 47 Q HA 0.531 4.871 4.340 0.000 0.000 0.266 47 Q C -1.509 174.675 176.000 0.307 0.000 1.006 47 Q CA -0.599 55.417 55.803 0.355 0.000 0.824 47 Q CB 2.051 30.887 28.738 0.163 0.000 1.306 47 Q HN 0.800 nan 8.270 nan 0.000 0.424 48 T N 0.374 115.136 114.554 0.346 0.000 2.908 48 T HA 0.946 5.296 4.350 0.000 0.000 0.290 48 T C 0.458 175.235 174.700 0.128 0.000 1.034 48 T CA 0.203 62.433 62.100 0.216 0.000 1.010 48 T CB 1.684 70.706 68.868 0.256 0.000 1.068 48 T HN 1.222 nan 8.240 nan 0.000 0.481 49 G N 0.536 109.363 108.800 0.045 0.000 2.545 49 G HA2 0.348 4.308 3.960 0.000 0.000 0.216 49 G HA3 0.348 4.308 3.960 0.000 0.000 0.216 49 G C 0.577 175.484 174.900 0.012 0.000 1.314 49 G CA 0.621 45.722 45.100 0.002 0.000 0.906 49 G HN 2.546 nan 8.290 nan 0.000 0.563 50 G N -1.338 107.467 108.800 0.008 0.000 2.195 50 G HA2 0.074 4.034 3.960 0.000 0.000 0.224 50 G HA3 0.074 4.034 3.960 0.000 0.000 0.224 50 G C 0.436 175.346 174.900 0.016 0.000 0.990 50 G CA 0.971 46.080 45.100 0.015 0.000 0.639 50 G HN 2.172 nan 8.290 nan 0.000 0.514 51 I N 0.489 121.066 120.570 0.011 0.000 2.509 51 I HA 0.597 4.767 4.170 0.000 0.000 0.293 51 I C 1.168 177.306 176.117 0.036 0.000 1.020 51 I CA 0.671 61.985 61.300 0.023 0.000 1.088 51 I CB 1.350 39.364 38.000 0.024 0.000 1.267 51 I HN 1.412 nan 8.210 nan 0.000 0.430 52 G N 6.547 115.377 108.800 0.050 0.000 2.614 52 G HA2 -0.353 3.607 3.960 0.000 0.000 0.303 52 G HA3 -0.353 3.607 3.960 0.000 0.000 0.303 52 G C 0.326 175.275 174.900 0.081 0.000 1.270 52 G CA 0.488 45.631 45.100 0.072 0.000 0.988 52 G HN 0.754 nan 8.290 nan 0.000 0.551 53 N N 0.625 119.403 118.700 0.130 0.000 2.346 53 N HA 0.183 4.923 4.740 0.000 0.000 0.225 53 N C 0.134 175.758 175.510 0.189 0.000 1.144 53 N CA 0.028 53.172 53.050 0.158 0.000 0.837 53 N CB 0.181 38.777 38.487 0.182 0.000 1.069 53 N HN 0.392 nan 8.380 nan 0.000 0.487 54 L N 2.174 123.429 121.223 0.054 0.000 2.261 54 L HA 0.416 4.756 4.340 0.000 0.000 0.289 54 L C -2.334 174.504 176.870 -0.053 0.000 1.059 54 L CA -1.927 52.834 54.840 -0.130 0.000 0.816 54 L CB 0.579 42.494 42.059 -0.239 0.000 1.191 54 L HN -0.138 nan 8.230 nan 0.000 0.431 55 P HA 0.056 nan 4.420 nan 0.000 0.262 55 P C -0.593 176.712 177.300 0.008 0.000 1.182 55 P CA 0.433 63.538 63.100 0.009 0.000 0.761 55 P CB 0.236 31.954 31.700 0.031 0.000 0.795 56 I N 4.362 124.939 120.570 0.013 0.000 2.311 56 I HA 0.165 4.335 4.170 0.000 0.000 0.297 56 I C 1.010 177.129 176.117 0.004 0.000 1.131 56 I CA 0.066 61.381 61.300 0.025 0.000 1.289 56 I CB -0.169 37.843 38.000 0.020 0.000 1.446 56 I HN 0.158 nan 8.210 nan 0.000 0.524 57 R N 4.368 124.885 120.500 0.028 0.000 2.407 57 R HA 0.399 4.739 4.340 0.000 0.000 0.303 57 R C -0.624 175.528 176.300 -0.246 0.000 0.981 57 R CA -0.798 55.213 56.100 -0.149 0.000 0.905 57 R CB 1.305 31.488 30.300 -0.195 0.000 1.099 57 R HN 0.445 nan 8.270 nan 0.000 0.459 58 N N 1.361 119.810 118.700 -0.418 0.000 2.430 58 N HA 0.331 5.071 4.740 0.000 0.000 0.292 58 N C -1.545 173.653 175.510 -0.520 0.000 1.051 58 N CA -0.275 52.620 53.050 -0.260 0.000 0.917 58 N CB 0.895 39.333 38.487 -0.081 0.000 1.164 58 N HN 0.282 nan 8.380 nan 0.000 0.484 59 W N 1.016 122.458 121.300 0.236 0.000 2.736 59 W HA 0.534 5.194 4.660 0.000 0.000 0.335 59 W C 0.059 176.757 176.519 0.298 0.000 1.059 59 W CA -0.670 56.804 57.345 0.216 0.000 1.226 59 W CB 1.096 30.660 29.460 0.174 0.000 1.416 59 W HN 0.242 nan 8.180 nan 0.000 0.505 60 N N 1.333 120.301 118.700 0.447 0.000 2.262 60 N HA 0.530 5.270 4.740 0.000 0.000 0.295 60 N C -2.084 173.614 175.510 0.315 0.000 1.161 60 N CA -0.586 52.718 53.050 0.424 0.000 0.767 60 N CB 1.764 40.394 38.487 0.238 0.000 1.499 60 N HN 0.213 nan 8.380 nan 0.000 0.476 61 F N 0.858 120.944 119.950 0.228 0.000 2.477 61 F HA 0.368 4.895 4.527 0.000 0.000 0.335 61 F C 0.265 176.218 175.800 0.255 0.000 1.130 61 F CA -0.828 57.344 58.000 0.287 0.000 0.948 61 F CB 1.443 40.510 39.000 0.111 0.000 1.154 61 F HN 0.254 nan 8.300 nan 0.000 0.439 62 D N 3.952 124.619 120.400 0.445 0.000 3.361 62 D HA 0.131 4.771 4.640 0.000 0.000 0.246 62 D C -1.612 174.667 176.300 -0.036 0.000 1.395 62 D CA 0.143 54.238 54.000 0.158 0.000 0.839 62 D CB 0.192 40.986 40.800 -0.010 0.000 1.469 62 D HN 0.126 nan 8.370 nan 0.000 0.636 63 F N 0.229 120.211 119.950 0.055 0.000 2.480 63 F HA 0.608 5.135 4.527 0.000 0.000 0.329 63 F C 1.383 177.196 175.800 0.023 0.000 1.091 63 F CA -0.718 57.301 58.000 0.033 0.000 0.972 63 F CB 1.703 40.743 39.000 0.068 0.000 1.150 63 F HN 0.002 nan 8.300 nan 0.000 0.467 64 G N 2.305 111.190 108.800 0.142 0.000 2.569 64 G HA2 0.375 4.335 3.960 0.000 0.000 0.249 64 G HA3 0.375 4.335 3.960 0.000 0.000 0.249 64 G C 0.591 175.559 174.900 0.113 0.000 1.216 64 G CA -0.530 44.627 45.100 0.094 0.000 0.845 64 G HN 0.638 nan 8.290 nan 0.000 0.568 65 L N -0.409 120.863 121.223 0.082 0.000 2.371 65 L HA 0.260 4.600 4.340 0.000 0.000 0.176 65 L C 0.741 177.683 176.870 0.121 0.000 1.180 65 L CA 0.455 55.344 54.840 0.082 0.000 2.605 65 L CB -0.374 41.725 42.059 0.067 0.000 2.523 65 L HN 0.279 nan 8.230 nan 0.000 0.897 66 L N -1.946 119.360 121.223 0.139 0.000 2.409 66 L HA 0.411 4.751 4.340 0.000 0.000 0.255 66 L C -0.029 176.967 176.870 0.210 0.000 1.027 66 L CA -0.639 54.316 54.840 0.191 0.000 0.834 66 L CB 1.750 43.955 42.059 0.244 0.000 1.426 66 L HN 0.378 nan 8.230 nan 0.000 0.411 67 G N -0.461 108.534 108.800 0.325 0.000 3.636 67 G HA2 0.200 4.160 3.960 0.000 0.000 0.260 67 G HA3 0.200 4.160 3.960 0.000 0.000 0.260 67 G C 0.597 175.584 174.900 0.145 0.000 1.014 67 G CA -0.143 45.092 45.100 0.225 0.000 1.797 67 G HN 0.636 nan 8.290 nan 0.000 0.637 68 T N -0.575 114.069 114.554 0.151 0.000 3.728 68 T HA 0.230 4.580 4.350 0.000 0.000 0.212 68 T C 1.128 175.841 174.700 0.021 0.000 0.931 68 T CA 0.630 62.814 62.100 0.141 0.000 2.012 68 T CB -0.574 68.385 68.868 0.153 0.000 1.163 68 T HN 0.484 nan 8.240 nan 0.000 0.690 69 T N -0.236 114.264 114.554 -0.089 0.000 2.580 69 T HA 0.346 4.696 4.350 0.000 0.000 0.139 69 T C 0.323 174.848 174.700 -0.291 0.000 0.763 69 T CA -1.009 60.963 62.100 -0.214 0.000 0.761 69 T CB -0.098 68.687 68.868 -0.139 0.000 2.468 69 T HN 0.376 nan 8.240 nan 0.000 0.343 70 L N 2.688 123.767 121.223 -0.240 0.000 4.459 70 L HA -0.145 4.195 4.340 0.000 0.000 0.554 70 L C 1.552 178.327 176.870 -0.159 0.000 1.098 70 L CA -0.166 54.553 54.840 -0.202 0.000 0.521 70 L CB 0.007 41.935 42.059 -0.219 0.000 0.599 70 L HN 0.498 nan 8.230 nan 0.000 1.090 71 L N 3.950 125.106 121.223 -0.112 0.000 1.961 71 L HA -0.074 4.266 4.340 0.000 0.000 0.209 71 L C 1.023 177.911 176.870 0.030 0.000 1.075 71 L CA 1.867 56.682 54.840 -0.042 0.000 0.749 71 L CB -0.230 41.801 42.059 -0.046 0.000 0.890 71 L HN 0.688 nan 8.230 nan 0.000 0.433 72 N N 0.589 119.291 118.700 0.003 0.000 3.105 72 N HA 0.340 5.080 4.740 0.000 0.000 0.256 72 N C -1.159 174.355 175.510 0.007 0.000 1.174 72 N CA -0.178 52.880 53.050 0.015 0.000 1.030 72 N CB -0.087 38.406 38.487 0.010 0.000 1.305 72 N HN 0.177 nan 8.380 nan 0.000 0.509 73 L N 1.484 122.709 121.223 0.003 0.000 4.355 73 L HA -0.233 4.107 4.340 0.000 0.000 0.532 73 L C 0.506 177.404 176.870 0.047 0.000 0.971 73 L CA 0.728 55.576 54.840 0.013 0.000 0.563 73 L CB -0.417 41.694 42.059 0.086 0.000 0.785 73 L HN 0.581 nan 8.230 nan 0.000 1.040 74 D N 3.311 123.741 120.400 0.051 0.000 2.255 74 D HA 0.312 4.952 4.640 0.000 0.000 0.249 74 D C 0.982 177.343 176.300 0.102 0.000 1.078 74 D CA 0.057 54.094 54.000 0.061 0.000 0.896 74 D CB 1.671 42.496 40.800 0.041 0.000 1.194 74 D HN 0.473 nan 8.370 nan 0.000 0.429 75 A N 3.910 126.770 122.820 0.067 0.000 1.906 75 A HA -0.425 3.895 4.320 0.000 0.000 0.222 75 A C 1.978 179.605 177.584 0.071 0.000 1.282 75 A CA 2.730 54.802 52.037 0.059 0.000 0.675 75 A CB -1.435 17.587 19.000 0.036 0.000 0.838 75 A HN 0.832 nan 8.150 nan 0.000 0.469 76 N N -1.824 116.920 118.700 0.073 0.000 2.132 76 N HA -0.260 4.480 4.740 0.000 0.000 0.191 76 N C 1.547 177.121 175.510 0.106 0.000 1.015 76 N CA 2.281 55.375 53.050 0.074 0.000 0.864 76 N CB -0.475 38.055 38.487 0.071 0.000 1.006 76 N HN 0.583 nan 8.380 nan 0.000 0.430 77 Y N 0.558 120.862 120.300 0.006 0.000 2.128 77 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 77 Y C 2.116 178.015 175.900 -0.002 0.000 1.154 77 Y CA 1.669 59.774 58.100 0.007 0.000 1.149 77 Y CB -0.662 37.805 38.460 0.011 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.428 120.340 119.914 -0.002 0.000 2.214 78 V HA -0.325 3.795 4.120 0.000 0.000 0.245 78 V C 2.380 178.403 176.094 -0.118 0.000 1.047 78 V CA 2.276 64.516 62.300 -0.100 0.000 0.998 78 V CB -0.948 30.865 31.823 -0.016 0.000 0.633 78 V HN 0.294 nan 8.190 nan 0.000 0.446 79 E N 0.909 121.080 120.200 -0.049 0.000 2.169 79 E HA -0.267 4.083 4.350 0.000 0.000 0.202 79 E C 2.349 178.923 176.600 -0.044 0.000 1.016 79 E CA 2.348 58.727 56.400 -0.034 0.000 0.817 79 E CB -0.775 28.920 29.700 -0.007 0.000 0.736 79 E HN 0.885 nan 8.360 nan 0.000 0.462 80 T N -2.023 112.491 114.554 -0.066 0.000 3.035 80 T HA 0.199 4.549 4.350 0.000 0.000 0.268 80 T C 1.847 176.495 174.700 -0.087 0.000 1.109 80 T CA 0.964 63.030 62.100 -0.056 0.000 1.119 80 T CB 0.147 68.988 68.868 -0.045 0.000 0.900 80 T HN 0.168 nan 8.240 nan 0.000 0.503 81 A N 1.900 124.614 122.820 -0.177 0.000 1.887 81 A HA 0.283 4.603 4.320 0.000 0.000 0.210 81 A C 2.510 180.025 177.584 -0.113 0.000 1.221 81 A CA 0.397 52.312 52.037 -0.203 0.000 0.635 81 A CB -0.475 18.294 19.000 -0.386 0.000 0.881 81 A HN 0.357 nan 8.150 nan 0.000 0.456 82 R N 0.217 120.655 120.500 -0.104 0.000 2.133 82 R HA -0.186 4.154 4.340 0.000 0.000 0.247 82 R C 2.130 178.436 176.300 0.011 0.000 1.151 82 R CA 1.526 57.595 56.100 -0.051 0.000 0.971 82 R CB -0.370 29.907 30.300 -0.038 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.023 118.693 118.700 0.027 0.000 2.223 83 N HA -0.127 4.613 4.740 0.000 0.000 0.185 83 N C 1.041 176.644 175.510 0.155 0.000 1.016 83 N CA 1.653 54.752 53.050 0.082 0.000 0.863 83 N CB 0.069 38.597 38.487 0.068 0.000 0.983 83 N HN 0.139 nan 8.380 nan 0.000 0.429 84 T N 1.117 115.755 114.554 0.140 0.000 2.942 84 T HA 0.140 4.490 4.350 0.000 0.000 0.265 84 T C 2.057 176.821 174.700 0.106 0.000 1.062 84 T CA 0.345 62.547 62.100 0.170 0.000 1.139 84 T CB 0.192 69.142 68.868 0.137 0.000 0.883 84 T HN 0.191 nan 8.240 nan 0.000 0.468 85 I N 1.584 122.184 120.570 0.049 0.000 2.142 85 I HA -0.170 4.000 4.170 0.000 0.000 0.240 85 I C 2.257 178.476 176.117 0.169 0.000 1.078 85 I CA 1.187 62.514 61.300 0.045 0.000 1.343 85 I CB -0.445 37.538 38.000 -0.028 0.000 1.046 85 I HN 0.127 nan 8.210 nan 0.000 0.405 86 D N 0.182 120.674 120.400 0.153 0.000 2.239 86 D HA -0.254 4.386 4.640 0.000 0.000 0.202 86 D C 1.866 178.323 176.300 0.262 0.000 0.993 86 D CA 1.498 55.603 54.000 0.175 0.000 0.874 86 D CB -0.218 40.670 40.800 0.147 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.202 120.203 120.300 0.176 0.000 2.337 87 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 87 Y C 1.777 177.719 175.900 0.071 0.000 1.123 87 Y CA 0.784 58.969 58.100 0.142 0.000 1.201 87 Y CB -0.256 38.251 38.460 0.078 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.255 118.656 119.950 -0.065 0.000 2.234 88 F HA -0.113 4.414 4.527 0.000 0.000 0.296 88 F C 2.266 178.055 175.800 -0.018 0.000 1.089 88 F CA 1.121 59.069 58.000 -0.087 0.000 1.343 88 F CB -1.037 37.937 39.000 -0.043 0.000 1.040 88 F HN -0.175 nan 8.300 nan 0.000 0.498 89 V N 0.198 120.219 119.914 0.177 0.000 2.214 89 V HA -0.349 3.771 4.120 0.000 0.000 0.244 89 V C 2.098 178.195 176.094 0.005 0.000 1.045 89 V CA 2.280 64.627 62.300 0.078 0.000 0.993 89 V CB -0.938 30.930 31.823 0.076 0.000 0.633 89 V HN 0.199 nan 8.190 nan 0.000 0.449 90 D N -0.840 119.585 120.400 0.042 0.000 2.332 90 D HA -0.235 4.405 4.640 0.000 0.000 0.209 90 D C 1.625 177.852 176.300 -0.121 0.000 0.988 90 D CA 1.227 55.261 54.000 0.056 0.000 0.912 90 D CB -0.140 40.775 40.800 0.191 0.000 0.899 90 D HN 0.440 nan 8.370 nan 0.000 0.477 91 F N 0.075 119.700 119.950 -0.543 0.000 2.092 91 F HA -0.044 4.483 4.527 0.000 0.000 0.286 91 F C 2.239 177.606 175.800 -0.722 0.000 1.116 91 F CA 0.935 58.251 58.000 -1.139 0.000 1.185 91 F CB -0.837 37.505 39.000 -1.098 0.000 1.034 91 F HN -0.125 nan 8.300 nan 0.000 0.479 92 V N 1.102 120.674 119.914 -0.570 0.000 2.277 92 V HA -0.400 3.720 4.120 0.000 0.000 0.253 92 V C 2.167 178.005 176.094 -0.426 0.000 1.067 92 V CA 2.382 64.369 62.300 -0.521 0.000 1.047 92 V CB -1.111 30.602 31.823 -0.183 0.000 0.649 92 V HN 0.442 nan 8.190 nan 0.000 0.447 93 D N 0.430 120.663 120.400 -0.277 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.053 178.224 176.300 -0.216 0.000 1.000 93 D CA 1.891 55.789 54.000 -0.170 0.000 0.839 93 D CB -0.341 40.414 40.800 -0.076 0.000 0.955 93 D HN 0.390 nan 8.370 nan 0.000 0.446 94 N N -0.546 117.982 118.700 -0.286 0.000 2.289 94 N HA -0.117 4.623 4.740 0.000 0.000 0.184 94 N C 1.849 177.147 175.510 -0.353 0.000 1.016 94 N CA 0.732 53.636 53.050 -0.243 0.000 0.872 94 N CB 0.131 38.559 38.487 -0.098 0.000 0.973 94 N HN 0.178 nan 8.380 nan 0.000 0.433 95 V N 0.528 120.088 119.914 -0.590 0.000 2.302 95 V HA -0.196 3.924 4.120 0.000 0.000 0.243 95 V C 2.594 178.519 176.094 -0.281 0.000 1.036 95 V CA 1.014 63.001 62.300 -0.522 0.000 1.020 95 V CB -0.693 30.681 31.823 -0.749 0.000 0.657 95 V HN 0.318 nan 8.190 nan 0.000 0.453 96 C N 0.357 119.508 119.300 -0.247 0.000 2.396 96 C HA -0.274 4.186 4.460 0.000 0.000 0.281 96 C C 2.971 177.907 174.990 -0.090 0.000 1.208 96 C CA 1.891 60.827 59.018 -0.137 0.000 1.754 96 C CB -1.038 26.637 27.740 -0.109 0.000 2.044 96 C HN 0.533 nan 8.230 nan 0.000 0.449 97 M N 0.434 119.981 119.600 -0.088 0.000 2.116 97 M HA -0.247 4.233 4.480 0.000 0.000 0.255 97 M C 1.744 178.004 176.300 -0.066 0.000 1.075 97 M CA 2.378 57.645 55.300 -0.055 0.000 1.087 97 M CB -1.026 31.528 32.600 -0.076 0.000 1.340 97 M HN 0.455 nan 8.290 nan 0.000 0.402 98 D N 0.176 120.518 120.400 -0.097 0.000 2.178 98 D HA -0.186 4.454 4.640 0.000 0.000 0.201 98 D C 1.787 178.070 176.300 -0.028 0.000 0.980 98 D CA 1.228 55.187 54.000 -0.069 0.000 0.842 98 D CB 0.087 40.845 40.800 -0.069 0.000 0.948 98 D HN 0.346 nan 8.370 nan 0.000 0.472 99 E N -1.081 119.102 120.200 -0.028 0.000 2.474 99 E HA 0.162 4.512 4.350 0.000 0.000 0.195 99 E C 1.175 177.802 176.600 0.044 0.000 1.039 99 E CA 0.098 56.502 56.400 0.005 0.000 0.881 99 E CB -0.046 29.646 29.700 -0.013 0.000 0.970 99 E HN 0.261 nan 8.360 nan 0.000 0.486 100 M N 0.295 119.921 119.600 0.043 0.000 2.530 100 M HA 0.089 4.569 4.480 0.000 0.000 0.231 100 M C 0.534 176.904 176.300 0.116 0.000 1.180 100 M CA 0.091 55.442 55.300 0.086 0.000 0.985 100 M CB 0.787 33.426 32.600 0.065 0.000 1.623 100 M HN 0.173 nan 8.290 nan 0.000 0.475 101 V N -4.211 115.767 119.914 0.106 0.000 3.380 101 V HA 0.325 4.445 4.120 0.000 0.000 0.277 101 V C 0.388 176.558 176.094 0.126 0.000 1.590 101 V CA -0.531 61.844 62.300 0.126 0.000 1.019 101 V CB -0.037 31.844 31.823 0.096 0.000 0.828 101 V HN 0.198 nan 8.190 nan 0.000 0.427 102 R N 2.295 122.854 120.500 0.100 0.000 2.349 102 R HA 0.681 5.021 4.340 0.000 0.000 0.299 102 R C -0.550 175.795 176.300 0.075 0.000 1.027 102 R CA -0.110 56.035 56.100 0.075 0.000 0.958 102 R CB 1.084 31.412 30.300 0.047 0.000 1.047 102 R HN 0.643 nan 8.270 nan 0.000 0.468 103 E N 0.787 121.006 120.200 0.033 0.000 2.256 103 E HA 0.416 4.766 4.350 0.000 0.000 0.267 103 E C -1.122 175.450 176.600 -0.047 0.000 0.892 103 E CA -0.906 55.471 56.400 -0.038 0.000 0.775 103 E CB 2.334 31.963 29.700 -0.118 0.000 1.207 103 E HN 0.299 nan 8.360 nan 0.000 0.420 104 S N 1.326 116.986 115.700 -0.068 0.000 2.619 104 S HA 0.100 4.570 4.470 0.000 0.000 0.280 104 S C 0.079 174.637 174.600 -0.069 0.000 1.150 104 S CA -0.480 57.691 58.200 -0.049 0.000 0.978 104 S CB 1.411 64.599 63.200 -0.019 0.000 1.041 104 S HN 0.525 nan 8.310 nan 0.000 0.485 105 Q N 3.681 123.442 119.800 -0.064 0.000 1.864 105 Q HA -0.062 4.278 4.340 0.000 0.000 0.219 105 Q C 2.247 178.217 176.000 -0.050 0.000 0.975 105 Q CA 1.284 57.048 55.803 -0.066 0.000 0.862 105 Q CB -0.473 28.233 28.738 -0.054 0.000 0.913 105 Q HN 0.852 nan 8.270 nan 0.000 0.431 106 R N 1.056 121.534 120.500 -0.036 0.000 2.227 106 R HA -0.214 4.126 4.340 0.000 0.000 0.246 106 R C 0.785 177.068 176.300 -0.028 0.000 1.119 106 R CA 1.923 58.006 56.100 -0.029 0.000 0.930 106 R CB -1.361 28.927 30.300 -0.021 0.000 0.912 106 R HN 0.256 nan 8.270 nan 0.000 0.435 107 N N 0.724 119.411 118.700 -0.022 0.000 2.716 107 N HA 0.264 5.004 4.740 0.000 0.000 0.253 107 N C -0.129 175.376 175.510 -0.009 0.000 1.170 107 N CA 0.240 53.282 53.050 -0.014 0.000 0.807 107 N CB 1.339 39.823 38.487 -0.004 0.000 1.183 107 N HN 0.361 nan 8.380 nan 0.000 0.524 108 G N 1.431 110.220 108.800 -0.019 0.000 3.088 108 G HA2 -0.014 3.946 3.960 0.000 0.000 0.217 108 G HA3 -0.014 3.946 3.960 0.000 0.000 0.217 108 G C 1.075 175.992 174.900 0.027 0.000 1.159 108 G CA 0.017 45.108 45.100 -0.016 0.000 0.760 108 G HN 0.547 nan 8.290 nan 0.000 0.550 109 I N 0.834 121.426 120.570 0.036 0.000 2.852 109 I HA 0.477 4.647 4.170 0.000 0.000 0.264 109 I C 1.513 177.728 176.117 0.163 0.000 1.179 109 I CA -0.211 61.138 61.300 0.083 0.000 1.480 109 I CB -0.041 37.965 38.000 0.011 0.000 1.111 109 I HN 0.062 nan 8.210 nan 0.000 0.441 110 A N 1.294 124.183 122.820 0.114 0.000 2.296 110 A HA 0.572 4.892 4.320 0.000 0.000 0.264 110 A C -2.341 175.310 177.584 0.112 0.000 1.097 110 A CA -1.086 51.029 52.037 0.129 0.000 0.811 110 A CB -0.923 18.123 19.000 0.077 0.000 1.072 110 A HN 0.199 nan 8.150 nan 0.000 0.495 111 P HA 0.142 nan 4.420 nan 0.000 0.269 111 P C -0.004 177.316 177.300 0.032 0.000 1.209 111 P CA 0.041 63.171 63.100 0.051 0.000 0.776 111 P CB 0.681 32.395 31.700 0.024 0.000 0.876 112 Q N 0.561 120.377 119.800 0.025 0.000 2.606 112 Q HA 0.068 4.408 4.340 0.000 0.000 0.215 112 Q C 0.616 176.618 176.000 0.004 0.000 0.908 112 Q CA 0.591 56.404 55.803 0.017 0.000 0.908 112 Q CB -1.083 27.671 28.738 0.026 0.000 1.120 112 Q HN 0.604 nan 8.270 nan 0.000 0.628 113 S N 2.267 117.969 115.700 0.003 0.000 2.558 113 S HA -0.046 4.424 4.470 0.000 0.000 0.287 113 S C 0.535 175.126 174.600 -0.015 0.000 1.321 113 S CA -0.034 58.164 58.200 -0.003 0.000 1.048 113 S CB 0.561 63.757 63.200 -0.006 0.000 0.844 113 S HN 0.069 nan 8.310 nan 0.000 0.512 114 D N 2.421 122.811 120.400 -0.016 0.000 2.221 114 D HA -0.062 4.578 4.640 0.000 0.000 0.204 114 D C 1.984 178.246 176.300 -0.063 0.000 0.982 114 D CA 1.482 55.456 54.000 -0.044 0.000 0.857 114 D CB -0.487 40.291 40.800 -0.035 0.000 0.934 114 D HN 0.609 nan 8.370 nan 0.000 0.475 115 S N 0.489 116.192 115.700 0.004 0.000 2.338 115 S HA -0.120 4.350 4.470 0.000 0.000 0.218 115 S C 1.833 176.488 174.600 0.091 0.000 1.032 115 S CA 0.487 58.751 58.200 0.106 0.000 0.999 115 S CB -0.299 62.971 63.200 0.116 0.000 0.905 115 S HN 0.171 nan 8.310 nan 0.000 0.439 116 L N 2.079 123.310 121.223 0.013 0.000 2.072 116 L HA 0.144 4.484 4.340 0.000 0.000 0.205 116 L C 1.942 178.775 176.870 -0.061 0.000 1.079 116 L CA 1.346 56.173 54.840 -0.021 0.000 0.752 116 L CB -0.736 41.301 42.059 -0.037 0.000 0.906 116 L HN 0.281 nan 8.230 nan 0.000 0.436 117 I N -0.126 120.410 120.570 -0.058 0.000 2.229 117 I HA -0.410 3.760 4.170 0.000 0.000 0.250 117 I C 2.506 178.546 176.117 -0.127 0.000 1.096 117 I CA 1.841 63.099 61.300 -0.070 0.000 1.358 117 I CB -0.411 37.555 38.000 -0.056 0.000 1.047 117 I HN 0.368 nan 8.210 nan 0.000 0.422 118 K N 0.985 121.278 120.400 -0.178 0.000 2.211 118 K HA -0.109 4.211 4.320 0.000 0.000 0.203 118 K C 2.049 178.337 176.600 -0.520 0.000 1.050 118 K CA 0.847 56.955 56.287 -0.298 0.000 0.945 118 K CB 0.095 32.361 32.500 -0.390 0.000 0.732 118 K HN 0.308 nan 8.250 nan 0.000 0.451 119 L N 0.469 121.453 121.223 -0.399 0.000 2.109 119 L HA -0.104 4.236 4.340 0.000 0.000 0.207 119 L C 2.270 178.936 176.870 -0.341 0.000 1.086 119 L CA 1.122 55.647 54.840 -0.525 0.000 0.760 119 L CB -0.495 41.452 42.059 -0.186 0.000 0.910 119 L HN 0.209 nan 8.230 nan 0.000 0.437 120 S N 0.187 115.781 115.700 -0.178 0.000 2.500 120 S HA -0.042 4.428 4.470 0.000 0.000 0.239 120 S C 1.321 175.889 174.600 -0.053 0.000 0.989 120 S CA 0.238 58.395 58.200 -0.070 0.000 0.951 120 S CB -1.291 61.891 63.200 -0.029 0.000 0.759 120 S HN 0.358 nan 8.310 nan 0.000 0.523 121 G N 1.216 109.934 108.800 -0.137 0.000 2.562 121 G HA2 0.304 4.264 3.960 0.000 0.000 0.233 121 G HA3 0.304 4.264 3.960 0.000 0.000 0.233 121 G C 0.623 175.592 174.900 0.115 0.000 1.266 121 G CA -0.095 44.990 45.100 -0.024 0.000 0.852 121 G HN 0.269 nan 8.290 nan 0.000 0.581 122 I N 0.641 121.292 120.570 0.135 0.000 2.252 122 I HA -0.110 4.060 4.170 0.000 0.000 0.245 122 I C 2.747 178.984 176.117 0.199 0.000 1.102 122 I CA 1.669 63.054 61.300 0.142 0.000 1.385 122 I CB -0.222 37.835 38.000 0.095 0.000 1.064 122 I HN 0.725 nan 8.210 nan 0.000 0.414 123 K N -0.576 119.969 120.400 0.243 0.000 2.589 123 K HA -0.175 4.145 4.320 0.000 0.000 0.195 123 K C 1.236 177.885 176.600 0.082 0.000 1.042 123 K CA 1.569 57.947 56.287 0.152 0.000 0.940 123 K CB -0.636 31.921 32.500 0.094 0.000 0.776 123 K HN 0.320 nan 8.250 nan 0.000 0.487 124 F N 1.012 120.975 119.950 0.022 0.000 2.653 124 F HA 0.238 4.765 4.527 0.000 0.000 0.288 124 F C 1.972 177.785 175.800 0.022 0.000 1.121 124 F CA -0.318 57.693 58.000 0.018 0.000 1.384 124 F CB -0.022 38.996 39.000 0.029 0.000 1.115 124 F HN -0.160 nan 8.300 nan 0.000 0.599 125 K N 1.328 121.862 120.400 0.224 0.000 2.366 125 K HA -0.162 4.158 4.320 0.000 0.000 0.202 125 K C 1.458 178.120 176.600 0.103 0.000 1.045 125 K CA 1.037 57.411 56.287 0.144 0.000 0.934 125 K CB -0.249 32.321 32.500 0.117 0.000 0.746 125 K HN 0.102 nan 8.250 nan 0.000 0.470 126 R N -0.040 120.502 120.500 0.070 0.000 2.387 126 R HA -0.040 4.300 4.340 0.000 0.000 0.203 126 R C 0.932 177.247 176.300 0.025 0.000 1.121 126 R CA 0.696 56.814 56.100 0.031 0.000 1.129 126 R CB -0.225 30.067 30.300 -0.013 0.000 0.905 126 R HN 0.365 nan 8.270 nan 0.000 0.477 127 I N -1.850 118.755 120.570 0.058 0.000 4.033 127 I HA -0.011 4.159 4.170 0.000 0.000 0.296 127 I C 0.511 176.692 176.117 0.106 0.000 1.210 127 I CA -0.535 60.792 61.300 0.046 0.000 1.341 127 I CB -0.119 37.908 38.000 0.044 0.000 1.369 127 I HN -0.010 nan 8.210 nan 0.000 0.453 128 N N 2.813 121.604 118.700 0.152 0.000 1.990 128 N HA -0.120 4.620 4.740 0.000 0.000 0.291 128 N C -0.802 174.908 175.510 0.332 0.000 1.249 128 N CA 1.006 54.189 53.050 0.222 0.000 0.808 128 N CB 0.081 38.674 38.487 0.177 0.000 1.040 128 N HN 0.248 nan 8.380 nan 0.000 0.484 129 F N 1.333 121.355 119.950 0.121 0.000 2.765 129 F HA 0.232 4.759 4.527 0.000 0.000 0.313 129 F C -1.144 174.750 175.800 0.157 0.000 1.136 129 F CA -1.190 56.873 58.000 0.105 0.000 0.952 129 F CB 0.435 39.470 39.000 0.058 0.000 1.268 129 F HN 0.529 nan 8.300 nan 0.000 0.441 130 D N 3.145 123.187 120.400 -0.598 0.000 2.890 130 D HA -0.268 4.372 4.640 0.000 0.000 0.226 130 D C -0.711 175.570 176.300 -0.032 0.000 1.207 130 D CA 1.135 54.808 54.000 -0.546 0.000 0.764 130 D CB -0.831 39.310 40.800 -1.099 0.000 0.948 130 D HN 0.778 nan 8.370 nan 0.000 0.404 131 N N 0.555 119.275 118.700 0.033 0.000 3.245 131 N HA 0.111 4.851 4.740 0.000 0.000 0.296 131 N C 0.909 176.374 175.510 -0.074 0.000 1.254 131 N CA 0.261 53.295 53.050 -0.027 0.000 1.190 131 N CB 0.411 38.840 38.487 -0.095 0.000 1.460 131 N HN 0.274 nan 8.380 nan 0.000 0.538 132 S N -1.379 114.319 115.700 -0.004 0.000 2.523 132 S HA 0.006 4.476 4.470 0.000 0.000 0.217 132 S C 0.866 175.471 174.600 0.007 0.000 0.996 132 S CA -0.547 57.644 58.200 -0.014 0.000 0.921 132 S CB 0.469 63.662 63.200 -0.011 0.000 0.829 132 S HN 0.204 nan 8.310 nan 0.000 0.495 133 S N 2.417 118.142 115.700 0.041 0.000 2.465 133 S HA 0.114 4.584 4.470 0.000 0.000 0.307 133 S C 1.156 175.785 174.600 0.048 0.000 1.187 133 S CA -0.219 58.031 58.200 0.082 0.000 1.141 133 S CB -0.211 63.117 63.200 0.212 0.000 1.108 133 S HN 0.568 nan 8.310 nan 0.000 0.525 134 E N 3.787 124.031 120.200 0.073 0.000 2.435 134 E HA -0.336 4.014 4.350 0.000 0.000 0.242 134 E C 0.531 177.168 176.600 0.062 0.000 1.125 134 E CA 2.416 58.853 56.400 0.062 0.000 1.067 134 E CB -0.277 29.495 29.700 0.121 0.000 0.903 134 E HN 0.948 nan 8.360 nan 0.000 0.466 135 Y N -0.492 119.830 120.300 0.037 0.000 2.184 135 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 135 Y C 2.218 178.175 175.900 0.095 0.000 1.129 135 Y CA 1.235 59.417 58.100 0.137 0.000 1.144 135 Y CB -0.394 38.170 38.460 0.174 0.000 0.995 135 Y HN 0.209 nan 8.280 nan 0.000 0.513 136 I N 0.300 120.911 120.570 0.069 0.000 2.315 136 I HA -0.228 3.942 4.170 0.000 0.000 0.248 136 I C 2.289 178.387 176.117 -0.032 0.000 1.117 136 I CA 1.506 62.755 61.300 -0.085 0.000 1.404 136 I CB -0.610 37.003 38.000 -0.645 0.000 1.071 136 I HN 0.266 nan 8.210 nan 0.000 0.419 137 E N 0.374 120.518 120.200 -0.095 0.000 2.086 137 E HA -0.292 4.058 4.350 0.000 0.000 0.200 137 E C 1.729 178.282 176.600 -0.078 0.000 1.012 137 E CA 1.706 58.053 56.400 -0.088 0.000 0.812 137 E CB -0.152 29.488 29.700 -0.100 0.000 0.743 137 E HN 0.586 nan 8.360 nan 0.000 0.453 138 N N -0.112 118.512 118.700 -0.127 0.000 2.409 138 N HA -0.122 4.618 4.740 0.000 0.000 0.179 138 N C 1.456 176.938 175.510 -0.046 0.000 1.032 138 N CA 0.526 53.450 53.050 -0.211 0.000 0.898 138 N CB -0.257 37.873 38.487 -0.594 0.000 0.971 138 N HN 0.439 nan 8.380 nan 0.000 0.441 139 W N 2.854 124.114 121.300 -0.066 0.000 2.379 139 W HA -0.053 4.607 4.660 0.000 0.000 0.307 139 W C 1.442 177.948 176.519 -0.023 0.000 1.200 139 W CA 0.923 58.268 57.345 0.000 0.000 1.297 139 W CB -0.459 29.017 29.460 0.028 0.000 1.140 139 W HN 0.031 nan 8.180 nan 0.000 0.507 140 N N 1.068 119.915 118.700 0.245 0.000 2.028 140 N HA -0.193 4.547 4.740 0.000 0.000 0.194 140 N C 2.004 177.502 175.510 -0.021 0.000 1.050 140 N CA 2.240 55.377 53.050 0.145 0.000 0.848 140 N CB -1.131 37.425 38.487 0.114 0.000 1.038 140 N HN 0.212 nan 8.380 nan 0.000 0.423 141 L N 1.371 122.566 121.223 -0.046 0.000 2.270 141 L HA -0.207 4.133 4.340 0.000 0.000 0.217 141 L C 2.525 179.329 176.870 -0.110 0.000 1.107 141 L CA 1.127 55.920 54.840 -0.078 0.000 0.772 141 L CB -0.397 41.603 42.059 -0.099 0.000 0.902 141 L HN 0.336 nan 8.230 nan 0.000 0.439 142 Q N 0.154 119.857 119.800 -0.162 0.000 2.250 142 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 142 Q C 1.678 177.551 176.000 -0.211 0.000 0.941 142 Q CA 0.785 56.469 55.803 -0.199 0.000 0.872 142 Q CB 0.030 28.611 28.738 -0.262 0.000 0.965 142 Q HN 0.542 nan 8.270 nan 0.000 0.480 143 N N 0.917 119.476 118.700 -0.234 0.000 2.453 143 N HA -0.074 4.666 4.740 0.000 0.000 0.183 143 N C 0.307 175.768 175.510 -0.082 0.000 1.041 143 N CA 0.595 53.548 53.050 -0.162 0.000 0.900 143 N CB 0.135 38.573 38.487 -0.082 0.000 0.961 143 N HN 0.202 nan 8.380 nan 0.000 0.443 144 R N 1.040 121.494 120.500 -0.075 0.000 3.039 144 R HA 0.156 4.496 4.340 0.000 0.000 0.336 144 R C 0.268 176.534 176.300 -0.056 0.000 1.258 144 R CA -0.198 55.873 56.100 -0.049 0.000 1.125 144 R CB 0.181 30.461 30.300 -0.034 0.000 1.427 144 R HN 0.204 nan 8.270 nan 0.000 0.588 145 R N -1.371 119.088 120.500 -0.068 0.000 3.952 145 R HA -0.327 4.013 4.340 0.000 0.000 0.310 145 R C -0.536 175.728 176.300 -0.060 0.000 1.248 145 R CA 1.373 57.435 56.100 -0.063 0.000 0.912 145 R CB -1.664 28.608 30.300 -0.047 0.000 1.290 145 R HN 0.377 nan 8.270 nan 0.000 0.549 146 Q N 0.832 120.593 119.800 -0.065 0.000 2.205 146 Q HA 0.372 4.712 4.340 0.000 0.000 0.249 146 Q C -0.251 175.707 176.000 -0.070 0.000 0.948 146 Q CA -1.008 54.759 55.803 -0.061 0.000 0.895 146 Q CB 1.431 30.136 28.738 -0.055 0.000 1.249 146 Q HN 0.244 nan 8.270 nan 0.000 0.458 147 R N 0.589 121.052 120.500 -0.061 0.000 2.531 147 R HA 0.380 4.720 4.340 0.000 0.000 0.273 147 R C -0.994 175.258 176.300 -0.081 0.000 1.070 147 R CA 0.476 56.539 56.100 -0.061 0.000 1.112 147 R CB 0.960 31.233 30.300 -0.044 0.000 1.049 147 R HN 0.724 nan 8.270 nan 0.000 0.508 148 T N 0.537 115.036 114.554 -0.091 0.000 3.101 148 T HA 0.320 4.670 4.350 0.000 0.000 0.354 148 T C -1.173 173.419 174.700 -0.180 0.000 1.801 148 T CA -0.077 61.943 62.100 -0.133 0.000 1.034 148 T CB 0.010 68.772 68.868 -0.177 0.000 1.882 148 T HN 0.891 nan 8.240 nan 0.000 0.525 149 G N 1.103 109.784 108.800 -0.198 0.000 3.135 149 G HA2 0.833 4.793 3.960 0.000 0.000 0.278 149 G HA3 0.833 4.793 3.960 0.000 0.000 0.278 149 G C -1.731 172.952 174.900 -0.361 0.000 1.302 149 G CA -0.753 44.242 45.100 -0.175 0.000 0.880 149 G HN 0.583 nan 8.290 nan 0.000 0.574 150 F N -0.811 119.208 119.950 0.115 0.000 2.575 150 F HA 0.689 5.216 4.527 0.000 0.000 0.330 150 F C 0.432 176.304 175.800 0.121 0.000 1.056 150 F CA -1.079 56.912 58.000 -0.015 0.000 0.964 150 F CB 1.843 40.690 39.000 -0.255 0.000 1.258 150 F HN 0.212 nan 8.300 nan 0.000 0.484 151 T N 2.112 116.699 114.554 0.057 0.000 2.824 151 T HA 0.708 5.058 4.350 0.000 0.000 0.280 151 T C -1.266 173.411 174.700 -0.038 0.000 0.995 151 T CA -0.301 61.889 62.100 0.150 0.000 1.009 151 T CB 0.461 69.379 68.868 0.083 0.000 0.955 151 T HN 0.238 nan 8.240 nan 0.000 0.452 152 F N 0.729 120.744 119.950 0.109 0.000 2.588 152 F HA 0.476 5.003 4.527 0.000 0.000 0.310 152 F C 0.020 175.874 175.800 0.091 0.000 1.082 152 F CA -1.361 56.695 58.000 0.093 0.000 0.929 152 F CB 1.350 40.383 39.000 0.054 0.000 1.254 152 F HN 0.592 nan 8.300 nan 0.000 0.455 153 H N 0.666 119.860 119.070 0.206 0.000 2.525 153 H HA 0.417 4.973 4.556 0.000 0.000 0.340 153 H C -0.184 175.215 175.328 0.119 0.000 1.168 153 H CA -1.037 55.086 56.048 0.125 0.000 1.247 153 H CB 1.164 30.970 29.762 0.073 0.000 1.568 153 H HN 0.549 nan 8.280 nan 0.000 0.536 154 K N 2.420 122.362 120.400 -0.762 0.000 4.082 154 K HA -0.143 4.177 4.320 0.000 0.000 0.273 154 K C -2.307 174.227 176.600 -0.110 0.000 0.774 154 K CA 0.384 56.449 56.287 -0.370 0.000 0.637 154 K CB -0.928 31.396 32.500 -0.294 0.000 1.857 154 K HN 0.548 nan 8.250 nan 0.000 0.421 155 P HA -0.150 nan 4.420 nan 0.000 0.269 155 P C -0.540 176.691 177.300 -0.114 0.000 1.205 155 P CA 0.270 63.307 63.100 -0.105 0.000 0.780 155 P CB 0.537 32.107 31.700 -0.217 0.000 0.858 156 N N 1.706 120.343 118.700 -0.104 0.000 3.044 156 N HA 0.130 4.870 4.740 0.000 0.000 0.254 156 N C 0.394 176.005 175.510 0.169 0.000 1.253 156 N CA -0.327 52.728 53.050 0.008 0.000 0.944 156 N CB -0.573 37.821 38.487 -0.155 0.000 1.217 156 N HN 0.233 nan 8.380 nan 0.000 0.498 157 I N 1.110 121.608 120.570 -0.121 0.000 3.265 157 I HA 0.332 4.502 4.170 0.000 0.000 0.282 157 I C -0.328 175.691 176.117 -0.164 0.000 1.207 157 I CA 0.417 61.585 61.300 -0.220 0.000 1.449 157 I CB 0.136 37.845 38.000 -0.486 0.000 1.121 157 I HN 0.127 nan 8.210 nan 0.000 0.442 158 F N 4.206 124.258 119.950 0.171 0.000 2.391 158 F HA 0.412 4.939 4.527 0.000 0.000 0.359 158 F C -1.898 173.996 175.800 0.156 0.000 1.122 158 F CA -2.561 55.524 58.000 0.142 0.000 1.120 158 F CB 0.249 39.337 39.000 0.147 0.000 1.142 158 F HN -0.059 nan 8.300 nan 0.000 0.483 159 P HA -0.103 nan 4.420 nan 0.000 0.271 159 P C -0.734 176.733 177.300 0.279 0.000 1.218 159 P CA -0.107 63.111 63.100 0.197 0.000 0.780 159 P CB 0.536 32.289 31.700 0.088 0.000 0.901 160 Y N 2.001 122.411 120.300 0.183 0.000 2.717 160 Y HA 0.156 4.706 4.550 0.000 0.000 0.330 160 Y C 0.353 176.364 175.900 0.186 0.000 1.217 160 Y CA 1.192 59.406 58.100 0.190 0.000 1.506 160 Y CB 0.293 38.846 38.460 0.155 0.000 1.268 160 Y HN 0.338 nan 8.280 nan 0.000 0.561 161 S N 5.108 120.577 115.700 -0.385 0.000 2.689 161 S HA 0.781 5.252 4.470 0.000 0.000 0.274 161 S C -1.587 172.836 174.600 -0.295 0.000 1.176 161 S CA -0.179 57.929 58.200 -0.153 0.000 1.014 161 S CB 0.258 63.569 63.200 0.184 0.000 1.071 161 S HN 1.103 nan 8.310 nan 0.000 0.478 162 A N 3.352 125.957 122.820 -0.359 0.000 2.410 162 A HA 0.871 5.191 4.320 0.000 0.000 0.289 162 A C -0.116 177.236 177.584 -0.387 0.000 1.200 162 A CA -0.435 51.395 52.037 -0.346 0.000 0.751 162 A CB 1.347 20.228 19.000 -0.198 0.000 1.161 162 A HN 0.960 nan 8.150 nan 0.000 0.459 163 S N 1.060 116.199 115.700 -0.936 0.000 2.800 163 S HA 0.924 5.394 4.470 0.000 0.000 0.293 163 S C -1.546 172.258 174.600 -1.328 0.000 1.209 163 S CA -0.259 57.397 58.200 -0.907 0.000 0.884 163 S CB 0.928 63.761 63.200 -0.611 0.000 1.244 163 S HN 1.650 nan 8.310 nan 0.000 0.540 164 F N -0.621 118.787 119.950 -0.903 0.000 2.685 164 F HA 0.846 5.373 4.527 0.000 0.000 0.315 164 F C -1.003 174.769 175.800 -0.047 0.000 1.126 164 F CA -0.634 57.062 58.000 -0.506 0.000 0.950 164 F CB 1.587 40.519 39.000 -0.112 0.000 1.360 164 F HN 0.378 nan 8.300 nan 0.000 0.469 165 T N 2.880 117.670 114.554 0.394 0.000 3.031 165 T HA 0.462 4.812 4.350 0.000 0.000 0.305 165 T C -1.015 173.831 174.700 0.243 0.000 0.985 165 T CA -0.460 61.802 62.100 0.270 0.000 1.008 165 T CB 1.187 70.224 68.868 0.282 0.000 1.005 165 T HN 0.645 nan 8.240 nan 0.000 0.444 166 L N 4.061 125.408 121.223 0.205 0.000 2.268 166 L HA 0.374 4.714 4.340 0.000 0.000 0.289 166 L C 1.195 178.045 176.870 -0.033 0.000 1.064 166 L CA -0.657 54.212 54.840 0.047 0.000 0.824 166 L CB 0.497 42.547 42.059 -0.015 0.000 1.202 166 L HN 0.628 nan 8.230 nan 0.000 0.433 167 N N 2.609 121.262 118.700 -0.078 0.000 2.416 167 N HA -0.016 4.724 4.740 0.000 0.000 0.177 167 N C 0.521 175.971 175.510 -0.100 0.000 1.036 167 N CA 0.671 53.671 53.050 -0.083 0.000 0.901 167 N CB 0.474 38.904 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.027 121.453 120.500 -0.125 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.399 174.789 176.300 -0.187 0.000 1.046 168 R CA -0.179 55.843 56.100 -0.130 0.000 0.914 168 R CB 1.275 31.510 30.300 -0.109 0.000 1.191 168 R HN 0.075 nan 8.270 nan 0.000 0.435 169 S N 3.080 118.657 115.700 -0.205 0.000 2.625 169 S HA 0.561 5.031 4.470 0.000 0.000 0.271 169 S C -1.546 172.879 174.600 -0.293 0.000 1.161 169 S CA -0.889 57.119 58.200 -0.320 0.000 0.820 169 S CB 2.401 65.373 63.200 -0.380 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.954 118.604 119.800 -0.405 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.039 172.727 176.000 -0.389 0.000 1.007 170 Q CA -1.744 53.888 55.803 -0.284 0.000 0.801 170 Q CB 0.212 28.854 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.227 nan 4.420 nan 0.000 0.217 171 P C 1.131 178.476 177.300 0.075 0.000 1.158 171 P CA 3.345 66.411 63.100 -0.057 0.000 0.887 171 P CB -0.050 31.649 31.700 -0.001 0.000 0.792 172 A N -1.780 121.063 122.820 0.040 0.000 2.121 172 A HA -0.136 4.184 4.320 0.000 0.000 0.218 172 A C 0.345 178.067 177.584 0.230 0.000 1.154 172 A CA 0.959 53.074 52.037 0.131 0.000 0.679 172 A CB -1.500 17.547 19.000 0.079 0.000 0.795 172 A HN 0.308 nan 8.150 nan 0.000 0.458 173 H N -0.523 118.543 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.168 175.524 175.328 0.046 0.000 1.176 173 H CA 0.941 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.173 28.573 29.762 -0.028 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.178 119.300 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.332 176.828 176.300 0.326 0.000 1.114 174 D CA 0.065 54.223 54.000 0.263 0.000 0.837 174 D CB 0.462 41.381 40.800 0.198 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.509 119.259 118.700 0.083 0.000 2.732 175 N HA 0.195 4.935 4.740 0.000 0.000 0.235 175 N C -1.479 173.908 175.510 -0.206 0.000 1.466 175 N CA -0.298 52.842 53.050 0.150 0.000 0.751 175 N CB 0.176 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 0.420 121.181 121.223 -0.770 0.000 2.387 176 L HA 0.675 5.015 4.340 0.000 0.000 0.266 176 L C 0.128 176.838 176.870 -0.266 0.000 1.059 176 L CA -0.671 53.789 54.840 -0.633 0.000 0.801 176 L CB 1.410 42.922 42.059 -0.912 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.033 120.542 119.600 -0.151 0.000 2.322 177 M HA 0.636 5.116 4.480 0.000 0.000 0.285 177 M C -0.893 175.209 176.300 -0.331 0.000 1.119 177 M CA -0.085 55.137 55.300 -0.131 0.000 0.953 177 M CB 1.757 34.313 32.600 -0.073 0.000 1.701 177 M HN 0.784 nan 8.290 nan 0.000 0.479 178 G N 2.267 110.609 108.800 -0.764 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 -1.447 172.854 174.900 -0.998 0.000 1.256 178 G CA 0.126 44.836 45.100 -0.650 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -2.002 112.315 114.554 -0.395 0.000 2.896 179 T HA 0.753 5.103 4.350 0.000 0.000 0.297 179 T C -0.247 174.577 174.700 0.207 0.000 1.108 179 T CA -0.371 61.650 62.100 -0.131 0.000 1.004 179 T CB 1.859 70.785 68.868 0.098 0.000 1.159 179 T HN 1.526 nan 8.240 nan 0.000 0.499 180 M N 0.618 120.249 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.950 174.015 176.300 -0.558 0.000 1.192 180 M CA -0.857 54.230 55.300 -0.355 0.000 0.886 180 M CB 2.243 34.481 32.600 -0.603 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.952 122.944 121.300 -0.513 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.821 173.772 176.519 0.123 0.000 1.233 181 W CA -1.139 56.058 57.345 -0.246 0.000 1.176 181 W CB 1.002 30.240 29.460 -0.370 0.000 1.477 181 W HN 0.844 nan 8.180 nan 0.000 0.582 182 L N 3.376 124.881 121.223 0.470 0.000 2.491 182 L HA 0.551 4.891 4.340 0.000 0.000 0.267 182 L C -1.885 175.129 176.870 0.241 0.000 0.971 182 L CA -0.640 54.360 54.840 0.267 0.000 0.857 182 L CB 1.299 43.480 42.059 0.203 0.000 1.226 182 L HN 0.463 nan 8.230 nan 0.000 0.408 183 N N 4.875 123.696 118.700 0.202 0.000 2.424 183 N HA 0.863 5.603 4.740 0.000 0.000 0.271 183 N C -1.018 174.594 175.510 0.169 0.000 0.985 183 N CA -0.257 52.855 53.050 0.104 0.000 0.921 183 N CB 2.103 40.590 38.487 0.001 0.000 1.149 183 N HN 0.767 nan 8.380 nan 0.000 0.492 184 A N 0.611 123.615 122.820 0.307 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.688 178.512 177.584 0.400 0.000 1.054 184 A CA -0.030 52.230 52.037 0.372 0.000 0.756 184 A CB 0.622 19.838 19.000 0.360 0.000 1.293 184 A HN 0.824 nan 8.150 nan 0.000 0.395 185 G N 1.880 110.903 108.800 0.373 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 1.273 176.262 174.900 0.148 0.000 1.172 185 G CA 1.326 46.570 45.100 0.239 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.364 116.153 115.700 0.148 0.000 2.578 186 S HA 0.535 5.005 4.470 0.000 0.000 0.231 186 S C 0.304 175.113 174.600 0.348 0.000 0.994 186 S CA 1.032 59.289 58.200 0.095 0.000 0.956 186 S CB 0.873 64.077 63.200 0.007 0.000 0.870 186 S HN 0.906 nan 8.310 nan 0.000 0.494 187 E N 0.649 121.113 120.200 0.440 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.533 175.237 176.600 0.283 0.000 0.892 187 E CA -0.928 55.678 56.400 0.344 0.000 0.775 187 E CB 1.505 31.331 29.700 0.210 0.000 1.207 187 E HN 0.365 nan 8.360 nan 0.000 0.420 188 I N 2.751 123.419 120.570 0.163 0.000 2.533 188 I HA 0.277 4.447 4.170 0.000 0.000 0.290 188 I C -0.738 175.434 176.117 0.091 0.000 1.056 188 I CA -0.596 60.741 61.300 0.062 0.000 1.057 188 I CB 2.102 40.082 38.000 -0.034 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.694 124.569 119.800 0.125 0.000 2.323 189 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 189 Q C -1.597 174.536 176.000 0.221 0.000 1.048 189 Q CA -0.644 55.241 55.803 0.135 0.000 0.792 189 Q CB 3.718 32.514 28.738 0.097 0.000 1.280 189 Q HN 0.472 nan 8.270 nan 0.000 0.441 190 V N 1.109 121.074 119.914 0.084 0.000 2.808 190 V HA 0.911 5.031 4.120 0.000 0.000 0.308 190 V C -1.788 174.291 176.094 -0.024 0.000 1.099 190 V CA -0.342 61.946 62.300 -0.020 0.000 0.920 190 V CB 1.913 33.550 31.823 -0.310 0.000 1.014 190 V HN 0.848 nan 8.190 nan 0.000 0.425 191 A N 4.130 126.958 122.820 0.013 0.000 2.386 191 A HA 0.964 5.284 4.320 0.000 0.000 0.311 191 A C -0.072 177.503 177.584 -0.016 0.000 1.068 191 A CA -0.147 51.920 52.037 0.051 0.000 0.743 191 A CB 1.880 20.994 19.000 0.190 0.000 1.258 191 A HN 1.659 nan 8.150 nan 0.000 0.429 192 G N 0.701 109.391 108.800 -0.183 0.000 2.416 192 G HA2 0.661 4.621 3.960 0.000 0.000 0.324 192 G HA3 0.661 4.621 3.960 0.000 0.000 0.324 192 G C -0.731 173.705 174.900 -0.774 0.000 1.194 192 G CA -0.480 43.838 45.100 -1.304 0.000 0.922 192 G HN 1.001 nan 8.290 nan 0.000 0.467 193 F N 0.548 120.277 119.950 -0.368 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 -1.815 56.270 58.000 0.141 0.000 0.921 193 F CB 2.779 41.964 39.000 0.309 0.000 1.209 193 F HN 0.313 nan 8.300 nan 0.000 0.462 194 D N 1.973 122.703 120.400 0.549 0.000 2.386 194 D HA 0.201 4.841 4.640 0.000 0.000 0.247 194 D C -0.124 176.422 176.300 0.409 0.000 1.336 194 D CA -0.507 53.722 54.000 0.382 0.000 0.976 194 D CB 0.439 41.377 40.800 0.230 0.000 1.257 194 D HN 0.701 nan 8.370 nan 0.000 0.570 195 Y N 1.504 121.903 120.300 0.164 0.000 2.256 195 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 195 Y C 2.459 178.221 175.900 -0.230 0.000 1.155 195 Y CA 1.079 59.255 58.100 0.126 0.000 1.203 195 Y CB 0.252 38.787 38.460 0.125 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.148 114.397 115.700 -0.258 0.000 2.603 196 S HA -0.097 4.373 4.470 0.000 0.000 0.220 196 S C 1.099 175.429 174.600 -0.450 0.000 0.967 196 S CA 0.194 57.901 58.200 -0.823 0.000 0.920 196 S CB -0.625 62.365 63.200 -0.350 0.000 0.773 196 S HN 0.546 nan 8.310 nan 0.000 0.529 197 C N 1.007 120.165 119.300 -0.236 0.000 4.235 197 C HA -0.133 4.327 4.460 0.000 0.000 0.301 197 C C 1.395 176.256 174.990 -0.214 0.000 1.409 197 C CA 0.156 59.006 59.018 -0.280 0.000 2.024 197 C CB -3.004 24.378 27.740 -0.596 0.000 1.286 197 C HN 2.154 nan 8.230 nan 0.000 0.746 198 A N -0.832 121.906 122.820 -0.138 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.203 178.736 177.584 -0.086 0.000 1.484 198 A CA 1.432 53.405 52.037 -0.106 0.000 0.813 198 A CB -1.795 17.143 19.000 -0.103 0.000 1.009 198 A HN 1.998 nan 8.150 nan 0.000 0.545 199 I N 0.132 120.652 120.570 -0.083 0.000 2.264 199 I HA -0.171 3.999 4.170 0.000 0.000 0.248 199 I C 1.392 177.511 176.117 0.004 0.000 1.111 199 I CA 2.504 63.790 61.300 -0.023 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 0.524 119.224 118.700 0.002 0.000 2.204 200 N HA 0.320 5.060 4.740 0.000 0.000 0.219 200 N C 0.032 175.529 175.510 -0.021 0.000 1.151 200 N CA 0.394 53.447 53.050 0.005 0.000 0.867 200 N CB 0.358 38.861 38.487 0.026 0.000 1.043 200 N HN 0.298 nan 8.380 nan 0.000 0.516 201 A N 2.094 124.888 122.820 -0.043 0.000 2.316 201 A HA 0.454 4.774 4.320 0.000 0.000 0.284 201 A C -2.160 175.389 177.584 -0.057 0.000 1.115 201 A CA -1.258 50.741 52.037 -0.064 0.000 0.812 201 A CB 0.169 19.113 19.000 -0.094 0.000 1.064 201 A HN -0.059 nan 8.150 nan 0.000 0.489 202 P HA 0.177 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 1.459 64.528 63.100 -0.052 0.000 0.762 202 P CB 0.909 32.574 31.700 -0.058 0.000 0.799 203 A N 3.920 126.715 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.818 178.378 177.584 -0.040 0.000 1.351 203 A CA 1.213 53.229 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.008 19.000 -0.038 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -1.793 116.880 118.700 -0.046 0.000 2.721 204 N HA -0.153 4.587 4.740 0.000 0.000 0.249 204 N C -0.158 175.312 175.510 -0.066 0.000 1.072 204 N CA 1.349 54.367 53.050 -0.054 0.000 0.710 204 N CB -1.098 37.364 38.487 -0.043 0.000 0.993 204 N HN 0.796 nan 8.380 nan 0.000 0.547 205 T N 0.067 114.574 114.554 -0.079 0.000 2.881 205 T HA 0.406 4.756 4.350 0.000 0.000 0.290 205 T C -0.568 174.039 174.700 -0.155 0.000 1.000 205 T CA -0.556 61.488 62.100 -0.093 0.000 0.978 205 T CB 2.103 70.927 68.868 -0.074 0.000 0.997 205 T HN 0.076 nan 8.240 nan 0.000 0.443 206 Q N 2.584 122.257 119.800 -0.212 0.000 2.322 206 Q HA 0.515 4.855 4.340 0.000 0.000 0.265 206 Q C -0.680 174.948 176.000 -0.620 0.000 0.985 206 Q CA -0.675 54.882 55.803 -0.410 0.000 0.849 206 Q CB 1.493 29.966 28.738 -0.442 0.000 1.274 206 Q HN 0.557 nan 8.270 nan 0.000 0.449 207 Q N 3.066 122.496 119.800 -0.617 0.000 2.259 207 Q HA 0.570 4.910 4.340 0.000 0.000 0.249 207 Q C -1.579 173.873 176.000 -0.913 0.000 0.914 207 Q CA 0.141 55.599 55.803 -0.575 0.000 0.904 207 Q CB 0.613 29.148 28.738 -0.338 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.850 120.504 119.950 -0.493 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.234 175.171 175.800 -0.659 0.000 1.069 208 F CA -0.863 56.721 58.000 -0.695 0.000 0.953 208 F CB 2.312 40.583 39.000 -1.214 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.515 120.593 120.200 -0.203 0.000 2.363 209 E HA 0.310 4.660 4.350 0.000 0.000 0.281 209 E C -2.223 174.431 176.600 0.091 0.000 0.953 209 E CA -0.753 55.608 56.400 -0.065 0.000 0.778 209 E CB 1.963 31.613 29.700 -0.084 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 0.024 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.530 173.722 175.328 -0.126 0.000 1.004 210 H CA -0.325 55.682 56.048 -0.069 0.000 1.288 210 H CB 0.826 30.600 29.762 0.020 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.484 125.722 120.570 -0.553 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.736 175.035 176.117 -0.577 0.000 1.001 211 I CA -0.985 60.055 61.300 -0.433 0.000 1.119 211 I CB 1.964 39.806 38.000 -0.262 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.770 125.451 119.914 -0.389 0.000 2.483 212 V HA 0.337 4.457 4.120 0.000 0.000 0.297 212 V C -0.499 175.553 176.094 -0.070 0.000 1.027 212 V CA -0.698 61.417 62.300 -0.309 0.000 0.855 212 V CB 1.635 33.222 31.823 -0.394 0.000 0.995 212 V HN 0.664 nan 8.190 nan 0.000 0.424 213 Q N 4.752 124.533 119.800 -0.032 0.000 2.340 213 Q HA 0.563 4.903 4.340 0.000 0.000 0.259 213 Q C -0.809 175.265 176.000 0.123 0.000 0.964 213 Q CA -0.447 55.384 55.803 0.047 0.000 0.900 213 Q CB 1.910 30.648 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.297 123.623 121.223 0.171 0.000 2.417 214 L HA 0.231 4.571 4.340 0.000 0.000 0.268 214 L C 1.378 178.293 176.870 0.075 0.000 1.158 214 L CA -0.448 54.486 54.840 0.156 0.000 0.819 214 L CB 0.371 42.486 42.059 0.094 0.000 1.112 214 L HN 0.569 nan 8.230 nan 0.000 0.458 215 R N 1.143 121.684 120.500 0.069 0.000 2.240 215 R HA 0.153 4.493 4.340 0.000 0.000 0.203 215 R C 0.161 176.492 176.300 0.050 0.000 1.011 215 R CA 0.390 56.529 56.100 0.065 0.000 1.007 215 R CB -0.109 30.249 30.300 0.096 0.000 0.911 215 R HN 0.529 nan 8.270 nan 0.000 0.468 216 R N -0.179 120.332 120.500 0.020 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.846 175.395 176.300 -0.099 0.000 0.998 216 R CA -1.014 55.074 56.100 -0.020 0.000 0.900 216 R CB 1.937 32.250 30.300 0.022 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.452 123.295 119.914 -0.118 0.000 2.715 217 V HA 0.245 4.365 4.120 0.000 0.000 0.299 217 V C 0.496 176.422 176.094 -0.279 0.000 1.054 217 V CA -0.046 62.131 62.300 -0.205 0.000 1.077 217 V CB 0.808 32.554 31.823 -0.128 0.000 0.972 217 V HN 0.402 nan 8.190 nan 0.000 0.484 218 L N 4.877 125.785 121.223 -0.526 0.000 2.329 218 L HA 0.655 4.995 4.340 0.000 0.000 0.279 218 L C 0.226 176.887 176.870 -0.348 0.000 1.014 218 L CA -0.352 54.216 54.840 -0.455 0.000 0.814 218 L CB 2.248 43.971 42.059 -0.561 0.000 1.257 218 L HN 0.819 nan 8.230 nan 0.000 0.424 219 T N -3.037 111.447 114.554 -0.116 0.000 2.930 219 T HA 0.408 4.758 4.350 0.000 0.000 0.290 219 T C 0.363 175.093 174.700 0.050 0.000 1.052 219 T CA 0.024 62.120 62.100 -0.006 0.000 1.017 219 T CB 1.657 70.528 68.868 0.005 0.000 1.137 219 T HN 0.775 nan 8.240 nan 0.000 0.511 220 T N -1.729 112.868 114.554 0.071 0.000 3.852 220 T HA -0.158 4.192 4.350 0.000 0.000 0.361 220 T C 0.345 175.089 174.700 0.074 0.000 0.759 220 T CA 0.314 62.453 62.100 0.065 0.000 1.899 220 T CB -2.737 66.164 68.868 0.054 0.000 1.822 220 T HN 1.775 nan 8.240 nan 0.000 0.778 221 A N 0.822 123.703 122.820 0.102 0.000 2.362 221 A HA 0.589 4.909 4.320 0.000 0.000 0.276 221 A C 0.683 178.277 177.584 0.017 0.000 1.153 221 A CA -0.266 51.831 52.037 0.100 0.000 0.813 221 A CB 0.590 19.736 19.000 0.244 0.000 1.081 221 A HN 0.621 nan 8.150 nan 0.000 0.507 222 T N 3.694 118.263 114.554 0.024 0.000 2.733 222 T HA 0.544 4.894 4.350 0.000 0.000 0.294 222 T C -0.211 174.488 174.700 -0.001 0.000 0.956 222 T CA 0.286 62.386 62.100 -0.002 0.000 0.987 222 T CB -0.045 68.838 68.868 0.024 0.000 0.920 222 T HN 0.450 nan 8.240 nan 0.000 0.470 223 I N 2.282 122.829 120.570 -0.039 0.000 2.608 223 I HA 0.350 4.520 4.170 0.000 0.000 0.295 223 I C 0.131 176.249 176.117 0.001 0.000 1.049 223 I CA -0.807 60.491 61.300 -0.003 0.000 1.063 223 I CB 2.429 40.419 38.000 -0.017 0.000 1.248 223 I HN 0.438 nan 8.210 nan 0.000 0.424 224 T N 6.489 121.070 114.554 0.045 0.000 2.767 224 T HA 0.452 4.802 4.350 0.000 0.000 0.284 224 T C -0.638 174.110 174.700 0.081 0.000 0.973 224 T CA -0.359 61.772 62.100 0.051 0.000 0.996 224 T CB 0.950 69.853 68.868 0.058 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.542 126.823 121.223 0.097 0.000 2.356 225 L HA 0.660 5.000 4.340 0.000 0.000 0.277 225 L C -1.535 175.474 176.870 0.233 0.000 0.996 225 L CA -0.743 54.192 54.840 0.159 0.000 0.822 225 L CB 1.232 43.385 42.059 0.156 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.234 127.546 121.223 0.149 0.000 2.388 226 L HA 0.641 4.981 4.340 0.000 0.000 0.264 226 L C -2.371 174.361 176.870 -0.230 0.000 0.998 226 L CA -1.723 53.110 54.840 -0.013 0.000 0.817 226 L CB 2.848 44.884 42.059 -0.040 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.247 nan 4.420 nan 0.000 0.276 227 P C -1.395 175.718 177.300 -0.310 0.000 1.244 227 P CA 0.019 62.726 63.100 -0.654 0.000 0.801 227 P CB 0.850 31.938 31.700 -1.020 0.000 1.006 228 D N -1.680 118.590 120.400 -0.215 0.000 10.699 228 D HA -0.059 4.581 4.640 0.000 0.000 0.332 228 D C -0.854 175.393 176.300 -0.088 0.000 3.140 228 D CA 0.636 54.563 54.000 -0.123 0.000 2.729 228 D CB -1.171 39.569 40.800 -0.100 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.057 124.855 122.820 -0.037 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.137 178.694 177.584 -0.046 0.000 1.321 229 A CA -0.474 51.558 52.037 -0.009 0.000 0.804 229 A CB 0.423 19.506 19.000 0.138 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.099 121.262 120.200 -0.062 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.908 178.462 176.600 -0.077 0.000 0.998 230 E CA 1.433 57.814 56.400 -0.032 0.000 0.806 230 E CB 0.001 29.701 29.700 -0.000 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.293 120.635 120.500 -0.264 0.000 2.159 231 R HA -0.120 4.220 4.340 0.000 0.000 0.237 231 R C 0.593 176.286 176.300 -1.011 0.000 1.131 231 R CA 1.100 56.883 56.100 -0.529 0.000 0.982 231 R CB 0.015 29.812 30.300 -0.838 0.000 0.868 231 R HN 0.139 nan 8.270 nan 0.000 0.453 232 F N -0.875 118.919 119.950 -0.260 0.000 2.908 232 F HA 0.296 4.823 4.527 0.000 0.000 0.328 232 F C 0.659 176.321 175.800 -0.230 0.000 1.211 232 F CA -0.578 57.255 58.000 -0.279 0.000 1.291 232 F CB 1.380 40.358 39.000 -0.036 0.000 0.962 232 F HN -0.103 nan 8.300 nan 0.000 0.505 233 S N 0.061 115.603 115.700 -0.263 0.000 2.578 233 S HA 0.222 4.692 4.470 0.000 0.000 0.231 233 S C -0.135 174.403 174.600 -0.104 0.000 0.994 233 S CA -0.247 57.884 58.200 -0.116 0.000 0.956 233 S CB -0.138 63.059 63.200 -0.004 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.162 120.069 119.950 -0.072 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.339 172.370 175.800 -0.150 0.000 1.057 234 F CA -3.688 54.249 58.000 -0.105 0.000 0.957 234 F CB -0.485 38.479 39.000 -0.060 0.000 1.278 234 F HN -0.311 nan 8.300 nan 0.000 0.484 235 P HA 0.274 nan 4.420 nan 0.000 0.264 235 P C -1.077 176.324 177.300 0.168 0.000 1.193 235 P CA 0.013 63.123 63.100 0.017 0.000 0.763 235 P CB 0.507 32.280 31.700 0.122 0.000 0.810 236 R N 1.471 122.026 120.500 0.092 0.000 2.740 236 R HA 0.639 4.979 4.340 0.000 0.000 0.273 236 R C -1.450 174.889 176.300 0.064 0.000 0.998 236 R CA -1.110 55.048 56.100 0.096 0.000 0.900 236 R CB 2.084 32.393 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.069 123.978 119.914 -0.009 0.000 2.378 237 V HA 0.479 4.599 4.120 0.000 0.000 0.288 237 V C -0.315 175.612 176.094 -0.279 0.000 1.016 237 V CA -0.450 61.797 62.300 -0.088 0.000 0.840 237 V CB 1.362 33.177 31.823 -0.013 0.000 0.994 237 V HN 0.534 nan 8.190 nan 0.000 0.431 238 I N 2.987 123.186 120.570 -0.619 0.000 2.693 238 I HA 0.456 4.626 4.170 0.000 0.000 0.303 238 I C 0.474 176.279 176.117 -0.520 0.000 1.025 238 I CA -0.519 60.333 61.300 -0.747 0.000 1.086 238 I CB 2.427 39.531 38.000 -1.493 0.000 1.268 238 I HN 0.413 nan 8.210 nan 0.000 0.440 239 T N 2.834 117.299 114.554 -0.149 0.000 2.913 239 T HA 0.188 4.538 4.350 0.000 0.000 0.297 239 T C 0.336 175.242 174.700 0.344 0.000 1.029 239 T CA -0.599 61.545 62.100 0.073 0.000 1.104 239 T CB 0.712 69.648 68.868 0.114 0.000 0.964 239 T HN 0.752 nan 8.240 nan 0.000 0.532 240 S N 1.755 117.659 115.700 0.339 0.000 2.589 240 S HA 0.379 4.849 4.470 0.000 0.000 0.265 240 S C 1.813 176.675 174.600 0.436 0.000 1.342 240 S CA -0.455 57.992 58.200 0.412 0.000 1.005 240 S CB 0.509 63.809 63.200 0.168 0.000 0.909 240 S HN 0.799 nan 8.310 nan 0.000 0.555 241 A N 1.338 124.420 122.820 0.436 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.720 179.370 177.584 0.110 0.000 1.177 241 A CA 1.888 54.041 52.037 0.194 0.000 0.636 241 A CB -1.117 17.950 19.000 0.112 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.255 118.220 120.400 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 0.084 0.000 1.039 242 D CA 0.941 54.992 54.000 0.085 0.000 0.866 242 D CB -0.725 40.122 40.800 0.078 0.000 0.913 242 D HN 0.829 nan 8.370 nan 0.000 0.523 243 G N 0.111 108.976 108.800 0.108 0.000 2.189 243 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 243 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 243 G C 1.201 176.148 174.900 0.078 0.000 0.975 243 G CA 0.645 45.800 45.100 0.092 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.556 121.313 122.820 0.082 0.000 2.067 244 A HA 0.549 4.869 4.320 0.000 0.000 0.217 244 A C 1.360 178.984 177.584 0.067 0.000 1.156 244 A CA 2.532 54.611 52.037 0.070 0.000 0.683 244 A CB 0.105 19.148 19.000 0.071 0.000 0.808 244 A HN 1.451 nan 8.150 nan 0.000 0.455 245 T N -2.368 112.230 114.554 0.073 0.000 2.648 245 T HA 0.521 4.871 4.350 0.000 0.000 0.304 245 T C -1.272 173.457 174.700 0.047 0.000 1.312 245 T CA 0.274 62.407 62.100 0.055 0.000 1.023 245 T CB 1.212 70.116 68.868 0.061 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.599 115.170 114.554 0.029 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.881 173.848 174.700 0.048 0.000 1.027 246 T CA -0.896 61.207 62.100 0.005 0.000 0.988 246 T CB 1.194 70.044 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.809 123.005 121.300 -0.173 0.000 2.655 247 W HA 0.694 5.354 4.660 0.000 0.000 0.358 247 W C -1.725 174.857 176.519 0.105 0.000 1.100 247 W CA -1.803 55.487 57.345 -0.092 0.000 1.195 247 W CB 0.547 29.864 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.576 123.050 120.300 0.291 0.000 2.341 248 Y HA 0.527 5.077 4.550 0.000 0.000 0.337 248 Y C -1.765 174.389 175.900 0.423 0.000 1.014 248 Y CA -2.660 55.566 58.100 0.211 0.000 1.111 248 Y CB 0.964 39.542 38.460 0.196 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.095 126.840 119.950 -0.342 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.060 174.362 175.800 -0.631 0.000 1.125 249 F CA -1.296 56.510 58.000 -0.323 0.000 0.989 249 F CB 0.933 39.725 39.000 -0.347 0.000 1.165 249 F HN 0.587 nan 8.300 nan 0.000 0.442 250 N N 7.719 125.943 118.700 -0.793 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.083 171.929 175.510 -0.830 0.000 1.574 250 N CA -2.253 50.233 53.050 -0.941 0.000 0.838 250 N CB 0.939 38.791 38.487 -1.058 0.000 1.177 250 N HN 0.122 nan 8.380 nan 0.000 0.495 251 P HA 0.082 nan 4.420 nan 0.000 0.271 251 P C -0.852 176.289 177.300 -0.265 0.000 1.218 251 P CA -0.287 62.430 63.100 -0.638 0.000 0.780 251 P CB 1.438 32.709 31.700 -0.714 0.000 0.901 252 V N 4.257 124.120 119.914 -0.085 0.000 2.577 252 V HA 0.399 4.519 4.120 0.000 0.000 0.303 252 V C -0.931 175.209 176.094 0.076 0.000 1.042 252 V CA -0.952 61.362 62.300 0.023 0.000 0.872 252 V CB 1.338 33.216 31.823 0.092 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.265 127.868 120.570 0.054 0.000 2.385 253 I HA 0.504 4.674 4.170 0.000 0.000 0.294 253 I C -0.234 175.925 176.117 0.071 0.000 0.988 253 I CA -0.328 61.008 61.300 0.062 0.000 1.265 253 I CB 1.342 39.360 38.000 0.029 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.451 126.721 121.223 0.077 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.191 177.096 176.870 0.058 0.000 1.012 254 L CA -0.783 54.098 54.840 0.069 0.000 0.820 254 L CB 1.296 43.396 42.059 0.068 0.000 1.334 254 L HN 0.551 nan 8.230 nan 0.000 0.427 255 R N 1.071 121.601 120.500 0.050 0.000 2.491 255 R HA 0.368 4.708 4.340 0.000 0.000 0.283 255 R C -2.443 173.912 176.300 0.092 0.000 1.072 255 R CA -1.253 54.872 56.100 0.042 0.000 1.048 255 R CB -0.475 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 0.227 0.000 1.220 256 P CA -0.201 63.022 63.100 0.204 0.000 0.768 256 P CB 0.819 32.620 31.700 0.168 0.000 0.848 257 N N 3.385 122.220 118.700 0.224 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.027 175.639 175.510 0.170 0.000 1.083 257 N CA -0.261 52.891 53.050 0.169 0.000 0.951 257 N CB 0.043 38.600 38.487 0.117 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.982 119.760 118.700 0.130 0.000 2.714 258 N HA -0.160 4.580 4.740 0.000 0.000 0.253 258 N C -1.135 174.453 175.510 0.130 0.000 1.024 258 N CA 0.409 53.518 53.050 0.099 0.000 0.726 258 N CB -1.253 37.271 38.487 0.061 0.000 0.908 258 N HN 0.288 nan 8.380 nan 0.000 0.542 259 V N 0.593 120.605 119.914 0.164 0.000 2.585 259 V HA 0.035 4.155 4.120 0.000 0.000 0.296 259 V C 0.855 177.003 176.094 0.089 0.000 1.035 259 V CA 0.551 62.963 62.300 0.186 0.000 1.084 259 V CB 0.917 32.877 31.823 0.229 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 5.026 125.287 120.200 0.103 0.000 2.274 260 E HA 0.446 4.796 4.350 0.000 0.000 0.269 260 E C -1.417 175.205 176.600 0.037 0.000 0.891 260 E CA -0.701 55.729 56.400 0.050 0.000 0.784 260 E CB 2.115 31.831 29.700 0.027 0.000 1.225 260 E HN 0.398 nan 8.360 nan 0.000 0.412 261 I N 2.327 122.911 120.570 0.023 0.000 2.354 261 I HA 0.334 4.504 4.170 0.000 0.000 0.292 261 I C 0.026 176.053 176.117 -0.150 0.000 0.989 261 I CA -0.538 60.714 61.300 -0.081 0.000 1.188 261 I CB 1.231 39.204 38.000 -0.044 0.000 1.342 261 I HN 0.506 nan 8.210 nan 0.000 0.457 262 E N 5.449 125.471 120.200 -0.296 0.000 2.210 262 E HA 0.504 4.854 4.350 0.000 0.000 0.266 262 E C -1.530 174.799 176.600 -0.452 0.000 0.883 262 E CA -0.500 55.757 56.400 -0.239 0.000 0.761 262 E CB 2.250 31.878 29.700 -0.120 0.000 1.156 262 E HN 0.275 nan 8.360 nan 0.000 0.412 263 F N 3.023 122.938 119.950 -0.057 0.000 2.361 263 F HA 0.329 4.856 4.527 0.000 0.000 0.364 263 F C -0.469 175.361 175.800 0.051 0.000 1.117 263 F CA -0.730 57.216 58.000 -0.090 0.000 1.071 263 F CB 0.535 39.366 39.000 -0.280 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.095 125.445 121.223 0.212 0.000 2.334 264 L HA 0.658 4.998 4.340 0.000 0.000 0.270 264 L C -0.965 176.032 176.870 0.211 0.000 1.018 264 L CA -0.889 54.050 54.840 0.165 0.000 0.811 264 L CB 1.628 43.733 42.059 0.077 0.000 1.271 264 L HN 0.428 nan 8.230 nan 0.000 0.443 265 L N 2.799 124.107 121.223 0.141 0.000 2.404 265 L HA 0.535 4.875 4.340 0.000 0.000 0.272 265 L C -0.439 176.468 176.870 0.062 0.000 0.980 265 L CA -0.029 54.877 54.840 0.111 0.000 0.836 265 L CB 0.967 43.089 42.059 0.105 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.236 122.963 118.700 0.045 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.989 176.510 175.510 0.019 0.000 1.048 266 N CA 1.339 54.403 53.050 0.024 0.000 0.714 266 N CB -1.256 37.240 38.487 0.015 0.000 0.959 266 N HN 1.298 nan 8.380 nan 0.000 0.544 267 G N -1.697 107.117 108.800 0.023 0.000 2.225 267 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 267 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 267 G C -0.139 174.769 174.900 0.014 0.000 0.988 267 G CA 0.500 45.607 45.100 0.012 0.000 0.625 267 G HN 0.438 nan 8.290 nan 0.000 0.527 268 Q N 0.193 120.008 119.800 0.025 0.000 2.241 268 Q HA 0.587 4.927 4.340 0.000 0.000 0.254 268 Q C 0.639 176.662 176.000 0.038 0.000 0.917 268 Q CA -0.617 55.201 55.803 0.024 0.000 0.919 268 Q CB 1.538 30.291 28.738 0.024 0.000 1.237 268 Q HN 0.497 nan 8.270 nan 0.000 0.434 269 I N 3.535 124.119 120.570 0.023 0.000 2.517 269 I HA -0.075 4.095 4.170 0.000 0.000 0.285 269 I C 1.045 177.185 176.117 0.039 0.000 1.106 269 I CA -0.027 61.289 61.300 0.027 0.000 1.402 269 I CB 0.442 38.440 38.000 -0.004 0.000 1.399 269 I HN 0.508 nan 8.210 nan 0.000 0.535 270 I N 4.955 125.574 120.570 0.081 0.000 2.810 270 I HA 0.109 4.279 4.170 0.000 0.000 0.262 270 I C 0.434 176.580 176.117 0.050 0.000 1.131 270 I CA 0.671 62.020 61.300 0.080 0.000 1.453 270 I CB -0.610 37.472 38.000 0.137 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.432 118.319 118.700 0.085 0.000 2.225 271 N HA 0.432 5.172 4.740 0.000 0.000 0.298 271 N C -0.717 174.770 175.510 -0.040 0.000 1.076 271 N CA -0.196 52.846 53.050 -0.014 0.000 0.792 271 N CB 2.646 41.177 38.487 0.073 0.000 1.498 271 N HN -0.122 nan 8.380 nan 0.000 0.474 272 T N 1.026 115.382 114.554 -0.331 0.000 2.952 272 T HA 0.554 4.904 4.350 0.000 0.000 0.305 272 T C -1.991 172.383 174.700 -0.544 0.000 1.064 272 T CA -0.373 61.569 62.100 -0.263 0.000 1.008 272 T CB 0.373 69.158 68.868 -0.139 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.472 122.792 120.300 0.034 0.000 2.373 273 Y HA 0.539 5.089 4.550 0.000 0.000 0.336 273 Y C -0.060 175.810 175.900 -0.050 0.000 0.979 273 Y CA -1.020 57.078 58.100 -0.003 0.000 1.080 273 Y CB 2.288 40.761 38.460 0.021 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.311 122.148 119.800 0.061 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.125 176.079 176.000 -0.077 0.000 0.993 274 Q CA 0.111 55.911 55.803 -0.005 0.000 0.854 274 Q CB 1.527 30.260 28.738 -0.008 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.152 125.870 122.820 -0.171 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.119 177.300 177.584 -0.671 0.000 1.495 275 A CA 1.325 53.114 52.037 -0.413 0.000 0.787 275 A CB -1.364 17.547 19.000 -0.147 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.337 119.826 120.500 -0.562 0.000 2.215 276 R HA 0.619 4.959 4.340 0.000 0.000 0.337 276 R C -0.675 175.318 176.300 -0.511 0.000 1.010 276 R CA -0.447 55.405 56.100 -0.413 0.000 0.871 276 R CB 0.180 30.404 30.300 -0.128 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.096 123.050 119.950 0.006 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.423 177.211 175.800 -0.020 0.000 1.090 277 F CA 0.507 58.502 58.000 -0.007 0.000 1.065 277 F CB 2.036 41.039 39.000 0.004 0.000 1.184 277 F HN 0.798 nan 8.300 nan 0.000 0.499 278 G N 0.921 109.818 108.800 0.162 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 -1.057 173.852 174.900 0.015 0.000 1.220 278 G CA -0.919 44.225 45.100 0.073 0.000 1.187 278 G HN 0.614 nan 8.290 nan 0.000 0.544 279 T N 1.875 116.419 114.554 -0.018 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.417 175.038 174.700 -0.132 0.000 0.957 279 T CA 0.477 62.546 62.100 -0.051 0.000 1.002 279 T CB 0.458 69.313 68.868 -0.021 0.000 0.919 279 T HN 1.076 nan 8.240 nan 0.000 0.468 280 I N 0.335 120.777 120.570 -0.213 0.000 2.785 280 I HA 0.663 4.833 4.170 0.000 0.000 0.302 280 I C -1.237 174.703 176.117 -0.295 0.000 1.069 280 I CA -1.490 59.560 61.300 -0.417 0.000 1.045 280 I CB 1.882 39.326 38.000 -0.926 0.000 1.236 280 I HN 0.270 nan 8.210 nan 0.000 0.429 281 I N 3.602 124.045 120.570 -0.211 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.264 176.290 176.117 -0.153 0.000 0.987 281 I CA -0.617 60.613 61.300 -0.117 0.000 1.185 281 I CB 1.465 39.458 38.000 -0.012 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.963 129.588 122.820 -0.325 0.000 2.293 282 A HA 0.490 4.810 4.320 0.000 0.000 0.312 282 A C 1.000 178.562 177.584 -0.037 0.000 1.309 282 A CA -0.731 51.000 52.037 -0.509 0.000 0.839 282 A CB 0.475 18.574 19.000 -1.501 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.816 122.345 120.500 0.049 0.000 2.240 283 R HA 0.129 4.469 4.340 0.000 0.000 0.203 283 R C 0.138 176.524 176.300 0.144 0.000 1.011 283 R CA 1.173 57.330 56.100 0.094 0.000 1.007 283 R CB 0.143 30.480 30.300 0.062 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.069 118.779 118.700 0.246 0.000 3.063 284 N HA 0.186 4.926 4.740 0.000 0.000 0.242 284 N C -1.833 173.860 175.510 0.306 0.000 1.146 284 N CA -0.763 52.392 53.050 0.175 0.000 0.974 284 N CB 0.958 39.503 38.487 0.096 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.472 121.470 119.950 0.081 0.000 2.678 285 F HA 0.501 5.028 4.527 0.000 0.000 0.308 285 F C -0.881 174.986 175.800 0.112 0.000 1.118 285 F CA -0.829 57.248 58.000 0.129 0.000 0.959 285 F CB 1.049 40.202 39.000 0.254 0.000 1.305 285 F HN 0.145 nan 8.300 nan 0.000 0.443 286 D N -1.094 119.391 120.400 0.141 0.000 2.500 286 D HA 0.286 4.926 4.640 0.000 0.000 0.217 286 D C -0.311 176.101 176.300 0.187 0.000 1.159 286 D CA -0.046 53.984 54.000 0.051 0.000 0.828 286 D CB 0.901 41.715 40.800 0.023 0.000 1.039 286 D HN 0.528 nan 8.370 nan 0.000 0.512 287 T N 0.317 115.078 114.554 0.346 0.000 2.982 287 T HA 0.523 4.873 4.350 0.000 0.000 0.321 287 T C -0.836 174.017 174.700 0.255 0.000 1.229 287 T CA -0.575 61.675 62.100 0.249 0.000 1.044 287 T CB 1.939 70.869 68.868 0.105 0.000 1.184 287 T HN -0.003 nan 8.240 nan 0.000 0.477 288 I N 2.185 122.814 120.570 0.099 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.064 175.940 176.117 -0.190 0.000 1.014 288 I CA -0.881 60.331 61.300 -0.146 0.000 1.093 288 I CB 2.018 39.953 38.000 -0.108 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.565 126.916 120.500 -0.248 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.069 174.157 176.300 -0.124 0.000 0.965 289 R CA -0.738 55.265 56.100 -0.161 0.000 0.867 289 R CB 1.347 31.573 30.300 -0.123 0.000 1.176 289 R HN 0.496 nan 8.270 nan 0.000 0.447 290 L N 2.898 124.115 121.223 -0.009 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.398 176.631 176.870 0.266 0.000 1.022 290 L CA -0.197 54.717 54.840 0.123 0.000 0.814 290 L CB 1.986 44.154 42.059 0.182 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.648 119.491 115.700 0.240 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.765 174.037 174.600 0.337 0.000 1.091 291 S CA -0.555 57.750 58.200 0.174 0.000 1.057 291 S CB 1.138 64.362 63.200 0.041 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.116 119.906 119.950 0.120 0.000 2.693 292 F HA 0.723 5.250 4.527 0.000 0.000 0.309 292 F C -1.053 174.871 175.800 0.207 0.000 1.129 292 F CA -1.210 56.881 58.000 0.152 0.000 0.948 292 F CB 1.154 40.254 39.000 0.166 0.000 1.315 292 F HN 0.364 nan 8.300 nan 0.000 0.447 293 Q N 1.466 121.426 119.800 0.267 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 0.272 0.000 1.099 293 Q CA -1.346 54.547 55.803 0.151 0.000 0.806 293 Q CB 3.346 32.103 28.738 0.031 0.000 1.419 293 Q HN 0.757 nan 8.270 nan 0.000 0.427 294 L N 1.512 122.865 121.223 0.217 0.000 2.305 294 L HA 0.595 4.935 4.340 0.000 0.000 0.284 294 L C -1.350 175.554 176.870 0.056 0.000 1.013 294 L CA -0.152 54.812 54.840 0.207 0.000 0.819 294 L CB 1.355 43.599 42.059 0.308 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.359 124.980 119.600 0.035 0.000 2.167 295 M HA 0.464 4.944 4.480 0.000 0.000 0.333 295 M C -0.406 175.866 176.300 -0.047 0.000 1.030 295 M CA -0.714 54.579 55.300 -0.010 0.000 0.963 295 M CB 1.148 33.752 32.600 0.007 0.000 1.589 295 M HN 0.800 nan 8.290 nan 0.000 0.431 296 R N 5.842 126.292 120.500 -0.083 0.000 2.502 296 R HA 0.205 4.545 4.340 0.000 0.000 0.292 296 R C -2.394 173.860 176.300 -0.076 0.000 0.998 296 R CA -0.911 55.109 56.100 -0.134 0.000 1.056 296 R CB 0.150 30.374 30.300 -0.127 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.005 nan 4.420 nan 0.000 0.262 297 P C -2.035 175.270 177.300 0.007 0.000 1.199 297 P CA -0.898 62.198 63.100 -0.007 0.000 0.763 297 P CB 0.642 32.360 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.171 177.144 177.300 0.026 0.000 1.150 298 P CA 1.379 64.488 63.100 0.015 0.000 0.800 298 P CB 0.508 32.215 31.700 0.012 0.000 0.787 299 N N 0.298 119.017 118.700 0.031 0.000 2.346 299 N HA 0.399 5.139 4.740 0.000 0.000 0.289 299 N C -0.530 175.008 175.510 0.047 0.000 1.027 299 N CA -0.278 52.793 53.050 0.035 0.000 0.864 299 N CB 1.897 40.401 38.487 0.028 0.000 1.370 299 N HN -0.003 nan 8.380 nan 0.000 0.481 300 M N 0.956 120.588 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.358 176.684 176.300 0.042 0.000 1.065 300 M CA -0.823 54.516 55.300 0.064 0.000 0.916 300 M CB 2.229 34.889 32.600 0.100 0.000 1.630 300 M HN 0.437 nan 8.290 nan 0.000 0.442 301 T N -0.718 113.855 114.554 0.031 0.000 2.813 301 T HA 0.241 4.591 4.350 0.000 0.000 0.297 301 T C -2.110 172.593 174.700 0.006 0.000 1.036 301 T CA -1.192 60.916 62.100 0.014 0.000 1.044 301 T CB 0.283 69.155 68.868 0.006 0.000 0.993 301 T HN 0.360 nan 8.240 nan 0.000 0.535 302 P HA -0.140 nan 4.420 nan 0.000 0.216 302 P C 1.760 179.038 177.300 -0.037 0.000 1.157 302 P CA 1.824 64.917 63.100 -0.012 0.000 0.880 302 P CB -0.380 31.313 31.700 -0.012 0.000 0.791 303 A N -0.940 121.851 122.820 -0.048 0.000 1.940 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.320 179.824 177.584 -0.133 0.000 1.176 303 A CA 1.996 53.981 52.037 -0.086 0.000 0.631 303 A CB -1.657 17.299 19.000 -0.073 0.000 0.814 303 A HN 0.067 nan 8.150 nan 0.000 0.446 304 V N -0.468 119.395 119.914 -0.085 0.000 2.346 304 V HA -0.142 3.978 4.120 0.000 0.000 0.244 304 V C 3.039 179.073 176.094 -0.101 0.000 1.037 304 V CA 1.619 63.866 62.300 -0.088 0.000 1.029 304 V CB -1.243 30.608 31.823 0.046 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.376 123.191 122.820 -0.009 0.000 1.948 305 A HA -0.214 4.106 4.320 0.000 0.000 0.220 305 A C 2.367 179.932 177.584 -0.032 0.000 1.177 305 A CA 2.252 54.310 52.037 0.035 0.000 0.636 305 A CB -0.796 18.228 19.000 0.039 0.000 0.815 305 A HN 0.608 nan 8.150 nan 0.000 0.449 306 A N -0.625 122.135 122.820 -0.100 0.000 2.070 306 A HA 0.056 4.376 4.320 0.000 0.000 0.220 306 A C 2.023 179.484 177.584 -0.206 0.000 1.159 306 A CA 1.375 53.344 52.037 -0.114 0.000 0.656 306 A CB -0.492 18.440 19.000 -0.113 0.000 0.800 306 A HN 0.511 nan 8.150 nan 0.000 0.453 307 L N -2.400 118.541 121.223 -0.471 0.000 2.270 307 L HA 0.108 4.448 4.340 0.000 0.000 0.210 307 L C 0.060 176.556 176.870 -0.623 0.000 1.104 307 L CA 0.360 54.740 54.840 -0.768 0.000 0.804 307 L CB -0.103 41.102 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.481 121.469 119.950 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 -2.259 55.791 58.000 0.084 0.000 1.220 308 F CB 0.203 39.221 39.000 0.030 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.163 nan 4.420 nan 0.000 0.274 309 P C -0.299 177.198 177.300 0.328 0.000 1.256 309 P CA -0.188 63.075 63.100 0.271 0.000 0.795 309 P CB 1.308 33.159 31.700 0.252 0.000 1.038 310 N N -0.793 118.047 118.700 0.233 0.000 2.457 310 N HA 0.119 4.859 4.740 0.000 0.000 0.180 310 N C 0.477 176.141 175.510 0.257 0.000 1.050 310 N CA 0.376 53.558 53.050 0.219 0.000 0.906 310 N CB 0.041 38.609 38.487 0.135 0.000 0.968 310 N HN 0.491 nan 8.380 nan 0.000 0.445 311 A N 0.018 122.964 122.820 0.210 0.000 2.454 311 A HA 0.415 4.735 4.320 0.000 0.000 0.302 311 A C -0.702 176.780 177.584 -0.171 0.000 1.079 311 A CA -0.754 51.316 52.037 0.055 0.000 0.731 311 A CB 1.197 20.205 19.000 0.014 0.000 1.299 311 A HN 0.034 nan 8.150 nan 0.000 0.413 312 Q N 1.263 120.722 119.800 -0.569 0.000 2.524 312 Q HA 0.287 4.627 4.340 0.000 0.000 0.246 312 Q C -1.863 173.974 176.000 -0.272 0.000 1.063 312 Q CA -1.142 54.188 55.803 -0.788 0.000 0.945 312 Q CB -0.021 28.314 28.738 -0.673 0.000 1.292 312 Q HN 0.600 nan 8.270 nan 0.000 0.518 313 P HA 0.040 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 0.350 63.380 63.100 -0.118 0.000 0.776 313 P CB 0.324 32.032 31.700 0.012 0.000 0.881 314 F N 1.514 121.587 119.950 0.205 0.000 2.350 314 F HA 0.193 4.720 4.527 0.000 0.000 0.365 314 F C 1.576 177.509 175.800 0.222 0.000 1.122 314 F CA -0.404 57.746 58.000 0.249 0.000 1.139 314 F CB 1.088 40.293 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.466 121.794 120.200 0.213 0.000 2.415 315 E HA 0.047 4.397 4.350 0.000 0.000 0.197 315 E C -0.111 176.027 176.600 -0.769 0.000 1.007 315 E CA 0.275 56.574 56.400 -0.169 0.000 0.890 315 E CB 0.476 30.070 29.700 -0.178 0.000 0.891 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.487 119.387 119.070 -0.284 0.000 2.589 316 H HA 0.281 4.837 4.556 0.000 0.000 0.335 316 H C -0.846 174.359 175.328 -0.206 0.000 1.019 316 H CA -0.432 55.385 56.048 -0.387 0.000 1.213 316 H CB 0.761 30.358 29.762 -0.274 0.000 1.472 316 H HN 0.144 nan 8.280 nan 0.000 0.508 317 H N 1.226 120.227 119.070 -0.114 0.000 2.641 317 H HA 0.371 4.927 4.556 0.000 0.000 0.295 317 H C 0.247 175.642 175.328 0.113 0.000 1.070 317 H CA -0.833 55.150 56.048 -0.109 0.000 1.257 317 H CB 0.880 30.322 29.762 -0.534 0.000 1.393 317 H HN 0.674 nan 8.280 nan 0.000 0.464 318 A N 3.914 126.932 122.820 0.329 0.000 2.566 318 A HA 0.180 4.500 4.320 0.000 0.000 0.245 318 A C 0.149 177.906 177.584 0.288 0.000 1.056 318 A CA 0.291 52.467 52.037 0.232 0.000 0.757 318 A CB -0.086 18.922 19.000 0.014 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.009 116.704 114.554 0.235 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.389 174.414 174.700 0.172 0.000 1.031 319 T CA -0.177 62.078 62.100 0.258 0.000 0.993 319 T CB 1.447 70.494 68.868 0.299 0.000 1.045 319 T HN 1.355 nan 8.240 nan 0.000 0.454 320 V N 0.016 120.024 119.914 0.157 0.000 2.823 320 V HA 1.106 5.226 4.120 0.000 0.000 0.312 320 V C -0.028 176.095 176.094 0.050 0.000 1.072 320 V CA -0.598 61.787 62.300 0.142 0.000 0.937 320 V CB 1.601 33.592 31.823 0.279 0.000 1.013 320 V HN 1.129 nan 8.190 nan 0.000 0.430 321 G N 1.946 110.684 108.800 -0.103 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.897 172.771 174.900 -0.386 0.000 1.420 321 G CA -0.921 43.999 45.100 -0.300 0.000 0.796 321 G HN 0.899 nan 8.290 nan 0.000 0.485 322 L N -0.521 120.470 121.223 -0.387 0.000 2.424 322 L HA 0.705 5.045 4.340 0.000 0.000 0.258 322 L C -0.668 176.135 176.870 -0.111 0.000 0.995 322 L CA -0.810 53.883 54.840 -0.245 0.000 0.821 322 L CB 2.932 44.819 42.059 -0.287 0.000 1.383 322 L HN 0.532 nan 8.230 nan 0.000 0.410 323 T N 2.683 117.212 114.554 -0.042 0.000 2.879 323 T HA 0.600 4.950 4.350 0.000 0.000 0.290 323 T C -1.137 173.597 174.700 0.056 0.000 0.993 323 T CA -0.343 61.763 62.100 0.009 0.000 0.975 323 T CB 1.777 70.645 68.868 0.001 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.919 125.194 121.223 0.086 0.000 2.409 324 L HA 0.706 5.046 4.340 0.000 0.000 0.272 324 L C -1.027 175.941 176.870 0.164 0.000 0.980 324 L CA -0.670 54.248 54.840 0.130 0.000 0.826 324 L CB 1.158 43.302 42.059 0.143 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.948 126.539 120.500 0.151 0.000 2.513 325 R HA 0.514 4.854 4.340 0.000 0.000 0.301 325 R C -1.146 175.234 176.300 0.134 0.000 0.968 325 R CA -0.753 55.438 56.100 0.151 0.000 0.872 325 R CB 2.271 32.633 30.300 0.104 0.000 1.177 325 R HN 0.598 nan 8.270 nan 0.000 0.444 326 I N 3.800 124.458 120.570 0.146 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.232 177.350 176.117 0.001 0.000 1.098 326 I CA -0.137 61.223 61.300 0.100 0.000 1.277 326 I CB 0.865 38.939 38.000 0.123 0.000 1.434 326 I HN 0.526 nan 8.210 nan 0.000 0.498 327 E N 3.733 123.928 120.200 -0.007 0.000 2.047 327 E HA -0.063 4.287 4.350 0.000 0.000 0.191 327 E C 0.599 177.130 176.600 -0.115 0.000 0.987 327 E CA 0.855 57.208 56.400 -0.079 0.000 0.799 327 E CB 0.077 29.795 29.700 0.029 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.203 114.500 115.700 0.005 0.000 2.570 328 S HA 0.811 5.281 4.470 0.000 0.000 0.270 328 S C -0.799 173.847 174.600 0.078 0.000 1.149 328 S CA -0.393 57.846 58.200 0.064 0.000 0.837 328 S CB 2.633 65.904 63.200 0.118 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.518 123.406 122.820 0.113 0.000 2.566 329 A HA 0.749 5.069 4.320 0.000 0.000 0.290 329 A C -1.707 175.971 177.584 0.158 0.000 1.071 329 A CA -0.697 51.395 52.037 0.092 0.000 0.658 329 A CB 0.794 19.807 19.000 0.022 0.000 1.285 329 A HN 1.350 nan 8.150 nan 0.000 0.427 330 V N -0.267 119.717 119.914 0.116 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.349 175.795 176.094 0.083 0.000 1.045 330 V CA -0.465 61.951 62.300 0.194 0.000 0.905 330 V CB 1.366 33.277 31.823 0.147 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.900 122.299 119.300 0.166 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.361 176.506 174.990 0.259 0.000 1.191 331 C CA -0.355 58.698 59.018 0.058 0.000 1.517 331 C CB 1.733 29.370 27.740 -0.171 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.164 121.456 120.200 0.153 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.300 177.069 176.600 0.282 0.000 1.010 332 E CA 0.579 57.093 56.400 0.190 0.000 0.856 332 E CB 0.358 30.097 29.700 0.064 0.000 0.795 332 E HN 0.680 nan 8.360 nan 0.000 0.504 333 S N 0.166 115.980 115.700 0.189 0.000 2.549 333 S HA 0.282 4.752 4.470 0.000 0.000 0.297 333 S C -0.368 174.273 174.600 0.068 0.000 1.115 333 S CA -0.928 57.349 58.200 0.128 0.000 1.059 333 S CB 1.939 65.178 63.200 0.064 0.000 1.046 333 S HN 0.167 nan 8.310 nan 0.000 0.506 334 V N 1.904 121.792 119.914 -0.043 0.000 2.843 334 V HA 0.546 4.666 4.120 0.000 0.000 0.305 334 V C -0.401 175.818 176.094 0.208 0.000 1.065 334 V CA -0.024 62.231 62.300 -0.075 0.000 1.116 334 V CB -0.430 31.358 31.823 -0.059 0.000 0.968 334 V HN 0.724 nan 8.190 nan 0.000 0.487 335 L N 2.456 123.878 121.223 0.331 0.000 2.479 335 L HA 0.825 5.165 4.340 0.000 0.000 0.255 335 L C 0.165 177.156 176.870 0.200 0.000 1.026 335 L CA -0.742 54.245 54.840 0.245 0.000 0.842 335 L CB 2.082 44.099 42.059 -0.071 0.000 1.444 335 L HN 0.952 nan 8.230 nan 0.000 0.409 336 A N 0.612 123.184 122.820 -0.413 0.000 2.322 336 A HA 0.638 4.958 4.320 0.000 0.000 0.269 336 A C -0.983 176.462 177.584 -0.232 0.000 1.094 336 A CA -0.080 51.639 52.037 -0.530 0.000 0.807 336 A CB 0.477 18.683 19.000 -1.324 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.007 119.340 120.400 -0.088 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.176 176.472 176.300 -0.005 0.000 1.234 337 D CA 0.160 54.176 54.000 0.027 0.000 0.989 337 D CB 0.972 41.941 40.800 0.282 0.000 1.442 337 D HN 0.482 nan 8.370 nan 0.000 0.537 338 A N -0.673 122.190 122.820 0.072 0.000 2.251 338 A HA 0.285 4.605 4.320 0.000 0.000 0.209 338 A C 1.273 178.906 177.584 0.082 0.000 1.187 338 A CA 0.744 52.837 52.037 0.093 0.000 0.823 338 A CB -0.337 18.780 19.000 0.196 0.000 0.846 338 A HN 0.360 nan 8.150 nan 0.000 0.486 339 S N -0.846 114.891 115.700 0.062 0.000 2.741 339 S HA 0.121 4.591 4.470 0.000 0.000 0.245 339 S C 0.446 175.015 174.600 -0.051 0.000 1.083 339 S CA -0.330 57.876 58.200 0.009 0.000 0.873 339 S CB 0.215 63.433 63.200 0.030 0.000 0.814 339 S HN 0.639 nan 8.310 nan 0.000 0.476 340 E N 1.955 122.111 120.200 -0.073 0.000 2.354 340 E HA 0.162 4.512 4.350 0.000 0.000 0.269 340 E C 0.438 176.917 176.600 -0.201 0.000 1.036 340 E CA 0.177 56.487 56.400 -0.151 0.000 0.876 340 E CB 0.774 30.368 29.700 -0.177 0.000 1.009 340 E HN 0.361 nan 8.360 nan 0.000 0.416 341 T N -0.142 114.273 114.554 -0.232 0.000 3.086 341 T HA 0.047 4.397 4.350 0.000 0.000 0.250 341 T C 1.398 175.901 174.700 -0.328 0.000 1.074 341 T CA -0.128 61.833 62.100 -0.232 0.000 0.988 341 T CB 0.054 68.819 68.868 -0.172 0.000 0.988 341 T HN 0.223 nan 8.240 nan 0.000 0.530 342 M N 1.209 120.508 119.600 -0.502 0.000 2.082 342 M HA 0.045 4.525 4.480 0.000 0.000 0.258 342 M C 1.969 177.815 176.300 -0.757 0.000 1.071 342 M CA 1.475 56.315 55.300 -0.767 0.000 1.103 342 M CB -1.018 30.786 32.600 -1.327 0.000 1.307 342 M HN 0.351 nan 8.290 nan 0.000 0.409 343 L N 0.019 120.771 121.223 -0.785 0.000 2.012 343 L HA -0.150 4.190 4.340 0.000 0.000 0.210 343 L C 2.336 179.111 176.870 -0.159 0.000 1.073 343 L CA 2.324 56.992 54.840 -0.286 0.000 0.748 343 L CB -1.140 40.807 42.059 -0.187 0.000 0.891 343 L HN 0.293 nan 8.230 nan 0.000 0.431 344 A N -0.592 122.115 122.820 -0.188 0.000 1.933 344 A HA -0.214 4.106 4.320 0.000 0.000 0.218 344 A C 2.124 179.649 177.584 -0.098 0.000 1.175 344 A CA 1.830 53.796 52.037 -0.118 0.000 0.628 344 A CB -0.780 18.150 19.000 -0.117 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.172 118.793 118.700 -0.132 0.000 2.080 345 N HA -0.121 4.619 4.740 0.000 0.000 0.189 345 N C 1.821 177.308 175.510 -0.038 0.000 1.036 345 N CA 1.725 54.721 53.050 -0.090 0.000 0.846 345 N CB -0.518 37.898 38.487 -0.119 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.398 121.294 119.914 -0.030 0.000 2.295 346 V HA -0.203 3.917 4.120 0.000 0.000 0.246 346 V C 2.280 178.392 176.094 0.031 0.000 1.049 346 V CA 1.839 64.160 62.300 0.037 0.000 1.024 346 V CB -1.023 30.861 31.823 0.100 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.345 114.214 114.554 0.009 0.000 2.746 347 T HA -0.174 4.176 4.350 0.000 0.000 0.267 347 T C 2.131 176.838 174.700 0.011 0.000 1.039 347 T CA 1.829 63.936 62.100 0.011 0.000 1.142 347 T CB -0.261 68.609 68.868 0.004 0.000 0.866 347 T HN 0.482 nan 8.240 nan 0.000 0.444 348 S N 0.777 116.474 115.700 -0.005 0.000 2.368 348 S HA -0.056 4.414 4.470 0.000 0.000 0.224 348 S C 2.333 176.933 174.600 0.000 0.000 1.029 348 S CA 0.690 58.882 58.200 -0.015 0.000 0.988 348 S CB -0.437 62.744 63.200 -0.031 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.014 121.954 119.914 0.044 0.000 2.343 349 V HA -0.165 3.955 4.120 0.000 0.000 0.247 349 V C 2.431 178.629 176.094 0.173 0.000 1.051 349 V CA 1.639 64.017 62.300 0.129 0.000 1.036 349 V CB -0.597 31.322 31.823 0.160 0.000 0.654 349 V HN 0.366 nan 8.190 nan 0.000 0.451 350 R N -0.418 120.156 120.500 0.124 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.429 178.783 176.300 0.090 0.000 1.131 350 R CA 1.686 57.863 56.100 0.127 0.000 0.960 350 R CB -0.321 30.041 30.300 0.104 0.000 0.856 350 R HN 0.606 nan 8.270 nan 0.000 0.436 351 Q N 0.173 119.996 119.800 0.038 0.000 2.046 351 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 351 Q C 2.082 178.054 176.000 -0.047 0.000 0.975 351 Q CA 1.368 57.174 55.803 0.004 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 0.140 120.265 120.200 -0.126 0.000 2.085 352 E HA -0.195 4.155 4.350 0.000 0.000 0.194 352 E C 0.659 177.014 176.600 -0.409 0.000 0.994 352 E CA 1.010 57.222 56.400 -0.313 0.000 0.801 352 E CB 0.055 29.461 29.700 -0.489 0.000 0.743 352 E HN 0.454 nan 8.360 nan 0.000 0.453 353 Y N -0.539 119.775 120.300 0.023 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.701 176.618 175.900 0.029 0.000 1.186 353 Y CA 0.004 58.120 58.100 0.027 0.000 1.266 353 Y CB 0.481 38.960 38.460 0.031 0.000 1.101 353 Y HN 0.123 nan 8.280 nan 0.000 0.517 354 A N 0.540 123.420 122.820 0.101 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.114 177.758 177.584 0.100 0.000 1.507 354 A CA 0.209 52.295 52.037 0.082 0.000 0.776 354 A CB -2.326 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 0.538 121.179 120.570 0.118 0.000 2.598 355 I HA 0.151 4.321 4.170 0.000 0.000 0.284 355 I C -1.332 174.838 176.117 0.088 0.000 1.140 355 I CA -1.574 59.792 61.300 0.110 0.000 1.420 355 I CB -0.325 37.750 38.000 0.125 0.000 1.387 355 I HN 0.190 nan 8.210 nan 0.000 0.553 356 P HA 0.095 nan 4.420 nan 0.000 0.269 356 P C -0.345 176.999 177.300 0.074 0.000 1.215 356 P CA -0.417 62.722 63.100 0.066 0.000 0.780 356 P CB 0.464 32.196 31.700 0.055 0.000 0.898 357 V N 1.896 121.852 119.914 0.070 0.000 2.694 357 V HA 0.280 4.400 4.120 0.000 0.000 0.306 357 V C 1.262 177.398 176.094 0.071 0.000 1.054 357 V CA 0.908 63.256 62.300 0.079 0.000 1.161 357 V CB 0.099 31.962 31.823 0.067 0.000 0.916 357 V HN 0.835 nan 8.190 nan 0.000 0.490 358 G N 4.540 113.389 108.800 0.082 0.000 2.795 358 G HA2 0.556 4.516 3.960 0.000 0.000 0.267 358 G HA3 0.556 4.516 3.960 0.000 0.000 0.267 358 G C -1.538 173.376 174.900 0.024 0.000 1.362 358 G CA -0.554 44.576 45.100 0.050 0.000 1.048 358 G HN 0.571 nan 8.290 nan 0.000 0.547 359 P HA 0.077 nan 4.420 nan 0.000 0.240 359 P C 1.233 178.494 177.300 -0.065 0.000 1.190 359 P CA 0.348 63.431 63.100 -0.028 0.000 0.781 359 P CB 0.574 32.254 31.700 -0.033 0.000 0.931 360 V N -0.956 118.878 119.914 -0.134 0.000 2.599 360 V HA 0.115 4.235 4.120 0.000 0.000 0.237 360 V C 1.290 177.270 176.094 -0.190 0.000 1.081 360 V CA 0.620 62.764 62.300 -0.261 0.000 1.107 360 V CB -0.797 30.697 31.823 -0.547 0.000 0.808 360 V HN -0.119 nan 8.190 nan 0.000 0.486 361 F N 2.399 122.373 119.950 0.040 0.000 2.389 361 F HA 0.378 4.905 4.527 0.000 0.000 0.337 361 F C -1.677 174.144 175.800 0.036 0.000 1.112 361 F CA -2.342 55.683 58.000 0.043 0.000 1.192 361 F CB 0.288 39.326 39.000 0.062 0.000 1.185 361 F HN 0.079 nan 8.300 nan 0.000 0.552 362 P HA 0.114 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.683 177.300 0.128 0.000 1.230 362 P CA -1.395 61.786 63.100 0.135 0.000 0.788 362 P CB -0.082 31.672 31.700 0.090 0.000 0.949 363 P HA 0.015 nan 4.420 nan 0.000 0.262 363 P C 1.041 178.385 177.300 0.074 0.000 1.182 363 P CA 1.483 64.631 63.100 0.080 0.000 0.761 363 P CB -0.297 31.439 31.700 0.060 0.000 0.795 364 G N 3.820 112.664 108.800 0.073 0.000 2.166 364 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 364 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 364 G C 0.617 175.552 174.900 0.059 0.000 0.986 364 G CA 0.131 45.267 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.794 118.845 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.517 176.867 176.300 0.084 0.000 0.487 365 M CA 0.883 56.199 55.300 0.026 0.000 0.553 365 M CB -2.555 30.032 32.600 -0.023 0.000 2.042 365 M HN 0.773 nan 8.290 nan 0.000 0.758 366 N N 1.057 119.809 118.700 0.085 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.101 176.684 175.510 0.121 0.000 1.310 366 N CA 0.495 53.606 53.050 0.100 0.000 0.877 366 N CB 0.226 38.753 38.487 0.066 0.000 1.096 366 N HN 0.622 nan 8.380 nan 0.000 0.484 367 W N 4.210 125.507 121.300 -0.006 0.000 2.355 367 W HA -0.201 4.459 4.660 0.000 0.000 0.309 367 W C 1.402 177.920 176.519 -0.002 0.000 1.206 367 W CA 1.274 58.608 57.345 -0.017 0.000 1.284 367 W CB -0.280 29.178 29.460 -0.004 0.000 1.145 367 W HN 0.518 nan 8.180 nan 0.000 0.502 368 T N 1.204 115.757 114.554 -0.002 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.076 175.685 174.700 -0.152 0.000 1.035 368 T CA 2.175 64.235 62.100 -0.068 0.000 1.151 368 T CB -0.588 68.341 68.868 0.102 0.000 0.862 368 T HN 0.073 nan 8.240 nan 0.000 0.438 369 D N 0.724 121.073 120.400 -0.086 0.000 2.117 369 D HA -0.014 4.626 4.640 0.000 0.000 0.197 369 D C 2.099 178.309 176.300 -0.149 0.000 0.987 369 D CA 0.546 54.504 54.000 -0.071 0.000 0.829 369 D CB -0.497 40.297 40.800 -0.009 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.099 121.169 121.223 -0.255 0.000 1.994 370 L HA -0.165 4.175 4.340 0.000 0.000 0.208 370 L C 2.266 178.795 176.870 -0.568 0.000 1.071 370 L CA 0.864 55.493 54.840 -0.352 0.000 0.745 370 L CB -0.108 41.697 42.059 -0.422 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.822 119.179 120.570 -0.947 0.000 2.493 371 I HA -0.237 3.933 4.170 0.000 0.000 0.254 371 I C 2.208 178.141 176.117 -0.306 0.000 1.160 371 I CA 1.539 62.347 61.300 -0.820 0.000 1.445 371 I CB -0.237 37.167 38.000 -0.994 0.000 1.086 371 I HN 0.191 nan 8.210 nan 0.000 0.433 372 T N 1.259 115.682 114.554 -0.218 0.000 2.777 372 T HA -0.038 4.312 4.350 0.000 0.000 0.266 372 T C 0.906 175.588 174.700 -0.028 0.000 1.040 372 T CA 1.189 63.244 62.100 -0.075 0.000 1.141 372 T CB -0.191 68.653 68.868 -0.040 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.836 119.519 118.700 -0.029 0.000 2.886 373 N HA 0.143 4.883 4.740 0.000 0.000 0.285 373 N C -1.345 174.213 175.510 0.080 0.000 1.706 373 N CA -0.154 52.908 53.050 0.020 0.000 0.904 373 N CB 0.324 38.818 38.487 0.012 0.000 1.224 373 N HN 0.486 nan 8.380 nan 0.000 0.488 374 Y N 2.220 122.465 120.300 -0.091 0.000 2.623 374 Y HA -0.012 4.538 4.550 0.000 0.000 0.341 374 Y C 0.913 176.779 175.900 -0.057 0.000 1.292 374 Y CA -0.640 57.406 58.100 -0.090 0.000 1.840 374 Y CB -0.010 38.380 38.460 -0.116 0.000 1.865 374 Y HN 0.222 nan 8.280 nan 0.000 0.440 375 S N 2.687 118.422 115.700 0.059 0.000 2.589 375 S HA 0.142 4.612 4.470 0.000 0.000 0.265 375 S C -1.823 172.695 174.600 -0.137 0.000 1.342 375 S CA -1.201 56.971 58.200 -0.047 0.000 1.005 375 S CB 1.241 64.428 63.200 -0.023 0.000 0.909 375 S HN 0.391 nan 8.310 nan 0.000 0.555 376 P HA -0.081 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.072 177.300 -0.120 0.000 1.153 376 P CA 1.400 64.408 63.100 -0.153 0.000 0.853 376 P CB -0.121 31.512 31.700 -0.111 0.000 0.788 377 S N -0.809 114.837 115.700 -0.090 0.000 2.356 377 S HA -0.178 4.292 4.470 0.000 0.000 0.223 377 S C 1.994 176.540 174.600 -0.090 0.000 1.032 377 S CA 1.108 59.254 58.200 -0.089 0.000 1.005 377 S CB -0.542 62.602 63.200 -0.093 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.762 121.237 120.500 -0.042 0.000 2.081 378 R HA -0.086 4.254 4.340 0.000 0.000 0.235 378 R C 2.450 178.887 176.300 0.228 0.000 1.131 378 R CA 1.537 57.688 56.100 0.085 0.000 0.960 378 R CB -0.654 29.798 30.300 0.254 0.000 0.856 378 R HN 0.667 nan 8.270 nan 0.000 0.436 379 E N 1.011 121.236 120.200 0.041 0.000 2.072 379 E HA -0.180 4.170 4.350 0.000 0.000 0.191 379 E C 1.120 177.728 176.600 0.013 0.000 0.985 379 E CA 1.341 57.717 56.400 -0.041 0.000 0.801 379 E CB 0.118 29.530 29.700 -0.481 0.000 0.750 379 E HN 0.179 nan 8.360 nan 0.000 0.452 380 D N 0.440 120.826 120.400 -0.024 0.000 2.117 380 D HA -0.136 4.504 4.640 0.000 0.000 0.198 380 D C 1.707 178.053 176.300 0.077 0.000 0.982 380 D CA 0.717 54.716 54.000 -0.000 0.000 0.828 380 D CB -0.398 40.382 40.800 -0.035 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.616 119.358 118.700 0.071 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.026 177.754 175.510 0.362 0.000 1.024 381 N CA 0.303 53.437 53.050 0.140 0.000 0.852 381 N CB -0.182 38.216 38.487 -0.149 0.000 1.003 381 N HN 0.200 nan 8.380 nan 0.000 0.424 382 L N 1.491 122.948 121.223 0.390 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.594 179.417 176.870 -0.077 0.000 1.077 382 L CA 1.433 56.330 54.840 0.095 0.000 0.747 382 L CB -0.381 41.646 42.059 -0.054 0.000 0.896 382 L HN 0.295 nan 8.230 nan 0.000 0.432 383 Q N -0.183 119.656 119.800 0.065 0.000 2.079 383 Q HA -0.269 4.071 4.340 0.000 0.000 0.200 383 Q C 2.312 178.536 176.000 0.373 0.000 0.974 383 Q CA 1.553 57.467 55.803 0.185 0.000 0.840 383 Q CB -0.023 28.813 28.738 0.165 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.410 120.309 120.500 0.366 0.000 2.073 384 R HA -0.125 4.215 4.340 0.000 0.000 0.234 384 R C 2.141 178.639 176.300 0.330 0.000 1.134 384 R CA 1.509 57.873 56.100 0.440 0.000 0.952 384 R CB -0.309 30.200 30.300 0.349 0.000 0.850 384 R HN 0.229 nan 8.270 nan 0.000 0.433 385 V N 0.424 120.528 119.914 0.316 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.964 178.296 176.094 0.398 0.000 1.051 385 V CA 1.678 64.163 62.300 0.309 0.000 1.048 385 V CB -0.367 31.654 31.823 0.330 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.173 119.878 119.950 0.169 0.000 2.163 386 F HA -0.173 4.354 4.527 0.000 0.000 0.297 386 F C 2.538 178.414 175.800 0.127 0.000 1.094 386 F CA 1.389 59.464 58.000 0.126 0.000 1.290 386 F CB -0.311 38.809 39.000 0.199 0.000 1.017 386 F HN 0.147 nan 8.300 nan 0.000 0.483 387 T N -0.199 114.632 114.554 0.462 0.000 2.746 387 T HA -0.158 4.192 4.350 0.000 0.000 0.267 387 T C 2.025 176.812 174.700 0.145 0.000 1.039 387 T CA 1.153 63.473 62.100 0.366 0.000 1.142 387 T CB -0.508 68.616 68.868 0.427 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.642 121.627 119.914 0.118 0.000 2.358 388 V HA -0.138 3.982 4.120 0.000 0.000 0.246 388 V C 2.885 178.988 176.094 0.014 0.000 1.047 388 V CA 1.571 63.896 62.300 0.041 0.000 1.035 388 V CB -1.177 30.670 31.823 0.041 0.000 0.658 388 V HN 0.526 nan 8.190 nan 0.000 0.452 389 A N -0.694 122.138 122.820 0.020 0.000 1.933 389 A HA -0.240 4.080 4.320 0.000 0.000 0.218 389 A C 2.549 180.066 177.584 -0.111 0.000 1.175 389 A CA 2.239 54.244 52.037 -0.053 0.000 0.628 389 A CB -0.729 18.214 19.000 -0.094 0.000 0.814 389 A HN 0.486 nan 8.150 nan 0.000 0.444 390 S N -0.760 114.852 115.700 -0.147 0.000 2.402 390 S HA -0.047 4.423 4.470 0.000 0.000 0.229 390 S C 1.838 176.402 174.600 -0.061 0.000 1.021 390 S CA 1.129 59.209 58.200 -0.201 0.000 0.974 390 S CB -0.505 62.468 63.200 -0.377 0.000 0.800 390 S HN 0.493 nan 8.310 nan 0.000 0.484 391 I N 0.946 121.516 120.570 -0.001 0.000 2.286 391 I HA -0.094 4.076 4.170 0.000 0.000 0.245 391 I C 2.753 178.866 176.117 -0.006 0.000 1.104 391 I CA 1.137 62.466 61.300 0.048 0.000 1.397 391 I CB -0.316 37.717 38.000 0.055 0.000 1.072 391 I HN 0.288 nan 8.210 nan 0.000 0.417 392 R N 0.522 121.002 120.500 -0.033 0.000 2.081 392 R HA -0.185 4.155 4.340 0.000 0.000 0.235 392 R C 2.336 178.609 176.300 -0.046 0.000 1.131 392 R CA 1.793 57.865 56.100 -0.047 0.000 0.960 392 R CB -0.279 29.991 30.300 -0.050 0.000 0.856 392 R HN 0.149 nan 8.270 nan 0.000 0.436 393 S N -0.285 115.379 115.700 -0.059 0.000 2.595 393 S HA -0.054 4.416 4.470 0.000 0.000 0.235 393 S C 1.635 176.207 174.600 -0.046 0.000 0.974 393 S CA 0.708 58.870 58.200 -0.063 0.000 0.942 393 S CB -0.074 63.068 63.200 -0.097 0.000 0.766 393 S HN 0.370 nan 8.310 nan 0.000 0.536 394 M N -0.189 119.392 119.600 -0.031 0.000 2.419 394 M HA 0.167 4.647 4.480 0.000 0.000 0.264 394 M C 1.361 177.647 176.300 -0.023 0.000 1.082 394 M CA 0.989 56.277 55.300 -0.020 0.000 1.119 394 M CB 0.102 32.697 32.600 -0.009 0.000 1.398 394 M HN 0.346 nan 8.290 nan 0.000 0.453 395 L N -2.109 119.099 121.223 -0.025 0.000 2.694 395 L HA 0.249 4.589 4.340 0.000 0.000 0.228 395 L C 0.024 176.884 176.870 -0.017 0.000 1.048 395 L CA -0.150 54.679 54.840 -0.019 0.000 0.887 395 L CB 0.974 43.022 42.059 -0.017 0.000 1.265 395 L HN -0.179 nan 8.230 nan 0.000 0.492 396 V N 1.363 121.263 119.914 -0.023 0.000 2.407 396 V HA 0.380 4.500 4.120 0.000 0.000 0.291 396 V C -0.358 175.720 176.094 -0.027 0.000 1.018 396 V CA -0.652 61.636 62.300 -0.019 0.000 0.842 396 V CB 1.748 33.561 31.823 -0.017 0.000 0.996 396 V HN 0.124 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.385 120.400 -0.024 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 397 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543