REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n09_1_K DATA FIRST_RESID 1 DATA SEQUENCE MDVLYSLSKT LKDARDKIVE GTLYSNVSDL IQQFNQMIIT MNGNEFQTGG DATA SEQUENCE IGNLPIRNWN FDFGLLGTTL LNLDANYVET ARNTIDYFVD FVDNVCMDEM DATA SEQUENCE VRESQRNGIA PQSDSLRKLS GIKFKRINFD NSSEYIENWN LQNRRQRTGF DATA SEQUENCE TFHKPNIFPY SASFTLNRSQ PAHDNLMGTM WLNAGSEIQV AGFDYSCAIN DATA SEQUENCE APANIQQFEH IVQLRRVLTT ATITLLPDAE RFSFPRVINS ADGATTWYFN DATA SEQUENCE PVILRPNNVE VEFLLNGQII NTYQARFGTI IARNFDTIRL SFQLMRPPNM DATA SEQUENCE TPAVAALFPN AQPFEHHATV GLTLRIESAV CESVLADASK TMLANVTSVR DATA SEQUENCE QEYAIPVGPV FPPGMNWTDL ITNYSPSRED NLQRVFTVAS IRSMLVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.203 176.300 -0.161 0.000 1.140 1 M CA 0.000 55.198 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.393 32.600 -0.345 0.000 1.302 2 D N 1.694 122.003 120.400 -0.152 0.000 2.191 2 D HA -0.164 4.476 4.640 0.000 0.000 0.195 2 D C 1.662 178.009 176.300 0.079 0.000 1.003 2 D CA 2.343 56.316 54.000 -0.046 0.000 0.867 2 D CB -1.344 39.478 40.800 0.036 0.000 0.926 2 D HN 0.359 nan 8.370 nan 0.000 0.450 3 V N 0.660 120.612 119.914 0.063 0.000 2.220 3 V HA -0.343 3.777 4.120 0.000 0.000 0.250 3 V C 2.525 178.671 176.094 0.087 0.000 1.053 3 V CA 2.023 64.380 62.300 0.095 0.000 1.019 3 V CB -1.127 30.748 31.823 0.087 0.000 0.646 3 V HN 0.258 nan 8.190 nan 0.000 0.455 4 L N -0.396 120.851 121.223 0.039 0.000 2.026 4 L HA -0.320 4.020 4.340 0.000 0.000 0.231 4 L C 2.241 179.146 176.870 0.058 0.000 1.095 4 L CA 2.914 57.766 54.840 0.020 0.000 0.810 4 L CB -1.353 40.686 42.059 -0.033 0.000 0.909 4 L HN 0.531 nan 8.230 nan 0.000 0.444 5 Y N 0.528 120.805 120.300 -0.039 0.000 1.929 5 Y HA -0.426 4.124 4.550 0.000 0.000 0.247 5 Y C 2.752 178.685 175.900 0.054 0.000 1.176 5 Y CA 2.404 60.502 58.100 -0.002 0.000 1.075 5 Y CB -1.257 37.201 38.460 -0.003 0.000 0.907 5 Y HN 0.409 nan 8.280 nan 0.000 0.499 6 S N 0.749 116.424 115.700 -0.043 0.000 2.412 6 S HA -0.348 4.122 4.470 0.000 0.000 0.246 6 S C 2.065 176.592 174.600 -0.123 0.000 1.073 6 S CA 2.280 60.437 58.200 -0.072 0.000 1.186 6 S CB -1.154 62.112 63.200 0.110 0.000 1.084 6 S HN 0.566 nan 8.310 nan 0.000 0.434 7 L N 0.901 122.100 121.223 -0.041 0.000 2.186 7 L HA -0.309 4.031 4.340 0.000 0.000 0.221 7 L C 2.448 179.296 176.870 -0.036 0.000 1.087 7 L CA 1.634 56.470 54.840 -0.006 0.000 0.794 7 L CB -0.968 41.115 42.059 0.041 0.000 0.893 7 L HN 0.298 nan 8.230 nan 0.000 0.442 8 S N -0.618 115.018 115.700 -0.106 0.000 2.315 8 S HA -0.129 4.341 4.470 0.000 0.000 0.211 8 S C 1.837 176.354 174.600 -0.139 0.000 1.029 8 S CA 0.901 59.035 58.200 -0.110 0.000 0.956 8 S CB -0.224 62.905 63.200 -0.118 0.000 0.918 8 S HN 0.199 nan 8.310 nan 0.000 0.470 9 K N 1.532 121.777 120.400 -0.257 0.000 2.304 9 K HA -0.124 4.196 4.320 0.000 0.000 0.204 9 K C 1.831 178.404 176.600 -0.044 0.000 1.044 9 K CA 1.714 57.919 56.287 -0.135 0.000 0.932 9 K CB -0.883 31.519 32.500 -0.164 0.000 0.735 9 K HN 0.320 nan 8.250 nan 0.000 0.468 10 T N 0.731 115.214 114.554 -0.118 0.000 2.639 10 T HA -0.074 4.276 4.350 0.000 0.000 0.261 10 T C 1.674 176.314 174.700 -0.100 0.000 1.053 10 T CA 1.634 63.635 62.100 -0.166 0.000 1.158 10 T CB -0.229 68.557 68.868 -0.135 0.000 0.863 10 T HN 0.144 nan 8.240 nan 0.000 0.413 11 L N 0.867 122.055 121.223 -0.059 0.000 2.012 11 L HA -0.126 4.214 4.340 0.000 0.000 0.210 11 L C 2.692 179.520 176.870 -0.071 0.000 1.073 11 L CA 1.508 56.313 54.840 -0.058 0.000 0.748 11 L CB -0.612 41.443 42.059 -0.007 0.000 0.891 11 L HN 0.236 nan 8.230 nan 0.000 0.431 12 K N 0.775 121.143 120.400 -0.052 0.000 1.969 12 K HA -0.246 4.074 4.320 0.000 0.000 0.216 12 K C 1.575 178.150 176.600 -0.041 0.000 1.048 12 K CA 2.304 58.568 56.287 -0.038 0.000 0.948 12 K CB -0.234 32.252 32.500 -0.023 0.000 0.726 12 K HN 0.112 nan 8.250 nan 0.000 0.442 13 D N -0.106 120.280 120.400 -0.023 0.000 2.393 13 D HA -0.128 4.512 4.640 0.000 0.000 0.220 13 D C 1.120 177.380 176.300 -0.066 0.000 0.974 13 D CA 0.975 54.968 54.000 -0.012 0.000 0.931 13 D CB 0.135 40.968 40.800 0.056 0.000 0.889 13 D HN 0.417 nan 8.370 nan 0.000 0.512 14 A N -0.097 122.656 122.820 -0.112 0.000 1.941 14 A HA 0.075 4.395 4.320 0.000 0.000 0.214 14 A C 2.001 179.493 177.584 -0.153 0.000 1.368 14 A CA 0.372 52.294 52.037 -0.192 0.000 0.651 14 A CB -0.309 18.511 19.000 -0.299 0.000 1.064 14 A HN 0.074 nan 8.150 nan 0.000 0.492 15 R N -0.215 120.212 120.500 -0.122 0.000 2.355 15 R HA -0.136 4.204 4.340 0.000 0.000 0.219 15 R C 0.522 176.786 176.300 -0.060 0.000 1.107 15 R CA 1.575 57.624 56.100 -0.086 0.000 1.021 15 R CB -0.130 30.135 30.300 -0.057 0.000 0.852 15 R HN 0.524 nan 8.270 nan 0.000 0.475 16 D N -0.461 119.905 120.400 -0.057 0.000 2.652 16 D HA -0.014 4.626 4.640 0.000 0.000 0.261 16 D C 1.072 177.351 176.300 -0.035 0.000 1.024 16 D CA 0.786 54.764 54.000 -0.037 0.000 0.958 16 D CB 0.060 40.845 40.800 -0.025 0.000 1.113 16 D HN 0.107 nan 8.370 nan 0.000 0.471 17 K N 0.384 120.758 120.400 -0.042 0.000 2.487 17 K HA 0.186 4.506 4.320 0.000 0.000 0.192 17 K C 0.332 176.914 176.600 -0.031 0.000 1.027 17 K CA 0.199 56.466 56.287 -0.034 0.000 1.054 17 K CB 0.569 33.048 32.500 -0.034 0.000 0.824 17 K HN 0.132 nan 8.250 nan 0.000 0.510 18 I N 2.440 122.982 120.570 -0.048 0.000 2.377 18 I HA 0.087 4.257 4.170 0.000 0.000 0.282 18 I C -0.455 175.655 176.117 -0.012 0.000 1.091 18 I CA -0.789 60.494 61.300 -0.029 0.000 1.207 18 I CB 0.674 38.619 38.000 -0.092 0.000 1.429 18 I HN -0.240 nan 8.210 nan 0.000 0.491 19 V N 1.100 121.023 119.914 0.015 0.000 2.914 19 V HA 0.463 4.583 4.120 0.000 0.000 0.314 19 V C 0.063 176.179 176.094 0.038 0.000 1.084 19 V CA -1.029 61.281 62.300 0.016 0.000 0.963 19 V CB 1.905 33.731 31.823 0.006 0.000 1.025 19 V HN 0.649 nan 8.190 nan 0.000 0.432 20 E N 1.444 121.664 120.200 0.034 0.000 2.752 20 E HA 0.313 4.663 4.350 0.000 0.000 0.241 20 E C 1.111 177.730 176.600 0.032 0.000 1.016 20 E CA 1.408 57.832 56.400 0.040 0.000 0.952 20 E CB -0.355 29.362 29.700 0.028 0.000 0.921 20 E HN 1.521 nan 8.360 nan 0.000 0.515 21 G N 3.323 112.145 108.800 0.036 0.000 2.905 21 G HA2 -0.283 3.677 3.960 0.000 0.000 0.199 21 G HA3 -0.283 3.677 3.960 0.000 0.000 0.199 21 G C 0.533 175.447 174.900 0.025 0.000 1.370 21 G CA -0.064 45.050 45.100 0.024 0.000 0.966 21 G HN 0.754 nan 8.290 nan 0.000 0.522 22 T N 1.576 116.146 114.554 0.027 0.000 2.882 22 T HA 0.175 4.525 4.350 0.000 0.000 0.330 22 T C 0.664 175.385 174.700 0.034 0.000 1.075 22 T CA 0.778 62.893 62.100 0.025 0.000 1.129 22 T CB 0.115 68.997 68.868 0.023 0.000 1.071 22 T HN 0.965 nan 8.240 nan 0.000 0.531 23 L N 5.386 126.626 121.223 0.027 0.000 2.349 23 L HA 0.266 4.606 4.340 0.000 0.000 0.275 23 L C 1.097 178.005 176.870 0.063 0.000 1.115 23 L CA -0.808 54.057 54.840 0.042 0.000 0.820 23 L CB 0.563 42.636 42.059 0.024 0.000 1.135 23 L HN 0.933 nan 8.230 nan 0.000 0.445 24 Y N 2.873 123.150 120.300 -0.038 0.000 2.053 24 Y HA -0.328 4.222 4.550 0.000 0.000 0.277 24 Y C 2.538 178.426 175.900 -0.020 0.000 1.159 24 Y CA 2.093 60.169 58.100 -0.041 0.000 1.125 24 Y CB -0.374 38.047 38.460 -0.066 0.000 0.969 24 Y HN 0.806 nan 8.280 nan 0.000 0.492 25 S N 0.142 115.771 115.700 -0.119 0.000 2.672 25 S HA -0.146 4.324 4.470 0.000 0.000 0.250 25 S C 1.053 175.549 174.600 -0.173 0.000 0.975 25 S CA 1.080 59.166 58.200 -0.191 0.000 0.971 25 S CB -0.738 62.435 63.200 -0.044 0.000 0.765 25 S HN 0.588 nan 8.310 nan 0.000 0.543 26 N N 0.778 119.375 118.700 -0.172 0.000 2.294 26 N HA 0.106 4.846 4.740 0.000 0.000 0.186 26 N C 1.350 176.778 175.510 -0.136 0.000 1.107 26 N CA 1.067 54.052 53.050 -0.110 0.000 0.884 26 N CB 0.853 39.304 38.487 -0.059 0.000 1.030 26 N HN 0.603 nan 8.380 nan 0.000 0.482 27 V N -1.773 117.998 119.914 -0.238 0.000 3.477 27 V HA 0.199 4.319 4.120 0.000 0.000 0.297 27 V C 2.084 177.985 176.094 -0.322 0.000 1.433 27 V CA 0.507 62.677 62.300 -0.216 0.000 1.052 27 V CB 0.020 31.761 31.823 -0.136 0.000 0.895 27 V HN 0.095 nan 8.190 nan 0.000 0.438 28 S N 1.538 116.911 115.700 -0.545 0.000 2.369 28 S HA -0.346 4.124 4.470 0.000 0.000 0.225 28 S C 1.592 176.096 174.600 -0.161 0.000 1.043 28 S CA 2.218 60.126 58.200 -0.487 0.000 1.074 28 S CB -1.027 61.941 63.200 -0.388 0.000 0.962 28 S HN 0.643 nan 8.310 nan 0.000 0.433 29 D N 1.197 121.534 120.400 -0.104 0.000 2.182 29 D HA -0.032 4.608 4.640 0.000 0.000 0.201 29 D C 1.882 178.188 176.300 0.011 0.000 0.986 29 D CA 1.077 55.068 54.000 -0.015 0.000 0.847 29 D CB -0.317 40.490 40.800 0.012 0.000 0.942 29 D HN 0.376 nan 8.370 nan 0.000 0.467 30 L N 0.946 122.155 121.223 -0.024 0.000 2.022 30 L HA -0.097 4.243 4.340 0.000 0.000 0.204 30 L C 2.121 178.981 176.870 -0.017 0.000 1.076 30 L CA 1.004 55.829 54.840 -0.025 0.000 0.749 30 L CB -0.671 41.359 42.059 -0.048 0.000 0.903 30 L HN -0.151 nan 8.230 nan 0.000 0.439 31 I N 0.139 120.708 120.570 -0.002 0.000 2.203 31 I HA -0.436 3.734 4.170 0.000 0.000 0.237 31 I C 2.564 178.758 176.117 0.128 0.000 0.993 31 I CA 1.611 62.967 61.300 0.093 0.000 1.277 31 I CB -1.780 36.329 38.000 0.182 0.000 0.984 31 I HN 0.473 nan 8.210 nan 0.000 0.402 32 Q N 0.135 119.987 119.800 0.086 0.000 1.914 32 Q HA -0.340 4.000 4.340 0.000 0.000 0.222 32 Q C 2.127 178.150 176.000 0.038 0.000 1.031 32 Q CA 2.615 58.458 55.803 0.067 0.000 0.886 32 Q CB -0.980 27.787 28.738 0.050 0.000 0.982 32 Q HN 0.619 nan 8.270 nan 0.000 0.417 33 Q N 0.143 119.943 119.800 -0.001 0.000 2.124 33 Q HA -0.245 4.095 4.340 0.000 0.000 0.215 33 Q C 1.787 177.742 176.000 -0.076 0.000 1.015 33 Q CA 2.305 58.059 55.803 -0.080 0.000 0.890 33 Q CB -0.878 27.707 28.738 -0.254 0.000 0.966 33 Q HN 0.349 nan 8.270 nan 0.000 0.412 34 F N 1.167 120.999 119.950 -0.197 0.000 2.000 34 F HA -0.319 4.208 4.527 0.000 0.000 0.296 34 F C 1.848 177.559 175.800 -0.149 0.000 1.159 34 F CA 2.397 60.279 58.000 -0.197 0.000 1.183 34 F CB -1.018 37.879 39.000 -0.173 0.000 0.959 34 F HN 0.288 nan 8.300 nan 0.000 0.490 35 N N 0.565 119.213 118.700 -0.088 0.000 2.058 35 N HA -0.362 4.378 4.740 0.000 0.000 0.200 35 N C 1.788 177.177 175.510 -0.202 0.000 1.033 35 N CA 1.892 54.843 53.050 -0.165 0.000 0.880 35 N CB -1.338 37.150 38.487 0.001 0.000 1.069 35 N HN 0.459 nan 8.380 nan 0.000 0.461 36 Q N 0.957 120.685 119.800 -0.119 0.000 2.207 36 Q HA -0.238 4.102 4.340 0.000 0.000 0.215 36 Q C 2.013 177.917 176.000 -0.160 0.000 1.006 36 Q CA 2.090 57.828 55.803 -0.107 0.000 0.903 36 Q CB -0.487 28.209 28.738 -0.071 0.000 0.947 36 Q HN 0.614 nan 8.270 nan 0.000 0.414 37 M N -0.661 118.797 119.600 -0.237 0.000 2.139 37 M HA -0.158 4.322 4.480 0.000 0.000 0.260 37 M C 1.959 178.109 176.300 -0.251 0.000 1.078 37 M CA 2.211 57.357 55.300 -0.257 0.000 1.106 37 M CB -0.325 32.066 32.600 -0.347 0.000 1.275 37 M HN 0.396 nan 8.290 nan 0.000 0.425 38 I N 0.802 121.160 120.570 -0.354 0.000 2.188 38 I HA -0.442 3.728 4.170 0.000 0.000 0.246 38 I C 2.342 178.397 176.117 -0.103 0.000 1.033 38 I CA 2.063 63.231 61.300 -0.219 0.000 1.307 38 I CB -1.014 36.832 38.000 -0.257 0.000 1.005 38 I HN 0.485 nan 8.210 nan 0.000 0.421 39 I N 0.427 120.925 120.570 -0.119 0.000 2.052 39 I HA -0.326 3.844 4.170 0.000 0.000 0.235 39 I C 2.645 178.687 176.117 -0.126 0.000 1.046 39 I CA 2.274 63.523 61.300 -0.086 0.000 1.308 39 I CB -0.983 36.968 38.000 -0.082 0.000 1.031 39 I HN 0.270 nan 8.210 nan 0.000 0.395 40 T N 1.051 115.495 114.554 -0.184 0.000 2.760 40 T HA -0.221 4.129 4.350 0.000 0.000 0.269 40 T C 1.807 176.272 174.700 -0.391 0.000 1.047 40 T CA 1.454 63.377 62.100 -0.295 0.000 1.139 40 T CB -0.144 68.526 68.868 -0.329 0.000 0.855 40 T HN 0.183 nan 8.240 nan 0.000 0.471 41 M N 1.006 120.420 119.600 -0.311 0.000 2.095 41 M HA 0.102 4.582 4.480 0.000 0.000 0.257 41 M C 0.869 177.040 176.300 -0.214 0.000 1.089 41 M CA 0.616 55.682 55.300 -0.389 0.000 1.138 41 M CB -1.464 30.877 32.600 -0.433 0.000 1.303 41 M HN 0.115 nan 8.290 nan 0.000 0.422 42 N N 1.514 120.218 118.700 0.007 0.000 2.036 42 N HA -0.019 4.721 4.740 0.000 0.000 0.288 42 N C 1.055 176.617 175.510 0.086 0.000 1.293 42 N CA 1.549 54.696 53.050 0.162 0.000 0.808 42 N CB -0.046 38.536 38.487 0.159 0.000 1.040 42 N HN 0.678 nan 8.380 nan 0.000 0.489 43 G N 1.181 110.071 108.800 0.150 0.000 2.144 43 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 43 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 43 G C -0.222 174.750 174.900 0.121 0.000 0.988 43 G CA -0.420 44.746 45.100 0.110 0.000 0.659 43 G HN 0.631 nan 8.290 nan 0.000 0.522 44 N N 0.402 119.201 118.700 0.165 0.000 2.240 44 N HA 0.519 5.259 4.740 0.000 0.000 0.302 44 N C -0.867 174.880 175.510 0.395 0.000 1.106 44 N CA -0.427 52.761 53.050 0.230 0.000 0.778 44 N CB 1.739 40.398 38.487 0.286 0.000 1.431 44 N HN 0.413 nan 8.380 nan 0.000 0.479 45 E N 0.879 121.284 120.200 0.342 0.000 2.222 45 E HA 0.512 4.862 4.350 0.000 0.000 0.267 45 E C -1.039 175.780 176.600 0.364 0.000 0.884 45 E CA -0.484 56.169 56.400 0.422 0.000 0.764 45 E CB 1.798 31.635 29.700 0.228 0.000 1.169 45 E HN 0.302 nan 8.360 nan 0.000 0.413 46 F N 0.865 121.017 119.950 0.337 0.000 2.631 46 F HA 0.425 4.952 4.527 0.000 0.000 0.328 46 F C -0.283 175.778 175.800 0.435 0.000 1.067 46 F CA -0.725 57.497 58.000 0.368 0.000 0.969 46 F CB 2.026 41.300 39.000 0.457 0.000 1.332 46 F HN 0.255 nan 8.300 nan 0.000 0.490 47 Q N 1.184 121.300 119.800 0.528 0.000 2.281 47 Q HA 0.511 4.851 4.340 0.000 0.000 0.263 47 Q C -1.753 174.446 176.000 0.331 0.000 0.989 47 Q CA -0.579 55.454 55.803 0.383 0.000 0.852 47 Q CB 2.415 31.264 28.738 0.186 0.000 1.337 47 Q HN 0.878 nan 8.270 nan 0.000 0.418 48 T N 0.040 114.807 114.554 0.356 0.000 2.916 48 T HA 0.929 5.279 4.350 0.000 0.000 0.292 48 T C 0.451 175.228 174.700 0.128 0.000 1.055 48 T CA 0.235 62.471 62.100 0.225 0.000 1.009 48 T CB 1.732 70.754 68.868 0.256 0.000 1.118 48 T HN 1.217 nan 8.240 nan 0.000 0.497 49 G N -0.016 108.816 108.800 0.053 0.000 2.587 49 G HA2 0.349 4.309 3.960 0.000 0.000 0.212 49 G HA3 0.349 4.309 3.960 0.000 0.000 0.212 49 G C 0.564 175.474 174.900 0.017 0.000 1.327 49 G CA 0.613 45.718 45.100 0.010 0.000 0.898 49 G HN 2.558 nan 8.290 nan 0.000 0.551 50 G N -1.497 107.308 108.800 0.009 0.000 2.218 50 G HA2 0.055 4.015 3.960 0.000 0.000 0.216 50 G HA3 0.055 4.015 3.960 0.000 0.000 0.216 50 G C 0.503 175.414 174.900 0.018 0.000 0.994 50 G CA 0.801 45.910 45.100 0.016 0.000 0.637 50 G HN 2.077 nan 8.290 nan 0.000 0.505 51 I N 1.055 121.634 120.570 0.016 0.000 2.460 51 I HA 0.585 4.755 4.170 0.000 0.000 0.298 51 I C 1.390 177.530 176.117 0.039 0.000 0.989 51 I CA 0.662 61.978 61.300 0.027 0.000 1.173 51 I CB 1.256 39.273 38.000 0.029 0.000 1.338 51 I HN 1.218 nan 8.210 nan 0.000 0.456 52 G N 6.385 115.215 108.800 0.049 0.000 2.632 52 G HA2 -0.378 3.582 3.960 0.000 0.000 0.322 52 G HA3 -0.378 3.582 3.960 0.000 0.000 0.322 52 G C 0.424 175.368 174.900 0.073 0.000 1.326 52 G CA 0.557 45.696 45.100 0.065 0.000 0.986 52 G HN 0.760 nan 8.290 nan 0.000 0.541 53 N N 0.657 119.423 118.700 0.110 0.000 2.484 53 N HA 0.227 4.967 4.740 0.000 0.000 0.245 53 N C -0.158 175.459 175.510 0.178 0.000 1.184 53 N CA 0.047 53.178 53.050 0.135 0.000 0.884 53 N CB 0.025 38.600 38.487 0.147 0.000 1.182 53 N HN 0.383 nan 8.380 nan 0.000 0.493 54 L N 1.466 122.733 121.223 0.074 0.000 2.265 54 L HA 0.510 4.850 4.340 0.000 0.000 0.289 54 L C -2.357 174.493 176.870 -0.033 0.000 1.033 54 L CA -1.934 52.871 54.840 -0.059 0.000 0.814 54 L CB 1.051 43.009 42.059 -0.168 0.000 1.203 54 L HN -0.100 nan 8.230 nan 0.000 0.423 55 P HA 0.125 nan 4.420 nan 0.000 0.268 55 P C -0.793 176.499 177.300 -0.012 0.000 1.208 55 P CA 0.365 63.463 63.100 -0.004 0.000 0.777 55 P CB 0.388 32.094 31.700 0.011 0.000 0.875 56 I N 2.455 123.018 120.570 -0.012 0.000 2.442 56 I HA 0.287 4.457 4.170 0.000 0.000 0.279 56 I C 0.608 176.689 176.117 -0.059 0.000 1.081 56 I CA -0.378 60.917 61.300 -0.007 0.000 1.197 56 I CB 0.241 38.240 38.000 -0.002 0.000 1.394 56 I HN 0.126 nan 8.210 nan 0.000 0.488 57 R N 3.522 123.968 120.500 -0.091 0.000 2.404 57 R HA 0.427 4.767 4.340 0.000 0.000 0.291 57 R C -0.550 175.410 176.300 -0.566 0.000 1.025 57 R CA -0.690 55.195 56.100 -0.359 0.000 0.991 57 R CB 1.084 31.093 30.300 -0.484 0.000 1.053 57 R HN 0.380 nan 8.270 nan 0.000 0.479 58 N N 1.073 119.375 118.700 -0.664 0.000 2.417 58 N HA 0.440 5.180 4.740 0.000 0.000 0.300 58 N C -1.593 173.517 175.510 -0.667 0.000 1.102 58 N CA -0.392 52.367 53.050 -0.485 0.000 0.886 58 N CB 1.011 39.414 38.487 -0.141 0.000 1.203 58 N HN 0.306 nan 8.380 nan 0.000 0.496 59 W N 0.481 121.905 121.300 0.207 0.000 2.936 59 W HA 0.579 5.239 4.660 0.000 0.000 0.338 59 W C -0.455 176.220 176.519 0.259 0.000 1.121 59 W CA -0.664 56.784 57.345 0.171 0.000 1.209 59 W CB 0.964 30.443 29.460 0.031 0.000 1.420 59 W HN 0.155 nan 8.180 nan 0.000 0.516 60 N N 0.731 119.661 118.700 0.383 0.000 2.405 60 N HA 0.607 5.347 4.740 0.000 0.000 0.285 60 N C -1.895 173.738 175.510 0.204 0.000 1.262 60 N CA -0.683 52.604 53.050 0.395 0.000 0.773 60 N CB 2.257 40.884 38.487 0.234 0.000 1.490 60 N HN 0.169 nan 8.380 nan 0.000 0.486 61 F N 0.075 120.165 119.950 0.233 0.000 2.540 61 F HA 0.364 4.891 4.527 0.000 0.000 0.317 61 F C -0.300 175.672 175.800 0.287 0.000 1.104 61 F CA -0.811 57.376 58.000 0.313 0.000 0.913 61 F CB 1.740 40.814 39.000 0.123 0.000 1.170 61 F HN 0.326 nan 8.300 nan 0.000 0.450 62 D N 2.553 123.279 120.400 0.545 0.000 2.484 62 D HA 0.334 4.974 4.640 0.000 0.000 0.223 62 D C -1.819 174.525 176.300 0.073 0.000 1.350 62 D CA 0.079 54.220 54.000 0.236 0.000 0.940 62 D CB 0.099 40.916 40.800 0.029 0.000 1.525 62 D HN 0.140 nan 8.370 nan 0.000 0.504 63 F N 0.673 120.656 119.950 0.054 0.000 2.593 63 F HA 0.813 5.340 4.527 0.000 0.000 0.320 63 F C 1.263 177.074 175.800 0.019 0.000 1.060 63 F CA -0.704 57.316 58.000 0.033 0.000 0.940 63 F CB 1.902 40.941 39.000 0.065 0.000 1.268 63 F HN 0.160 nan 8.300 nan 0.000 0.475 64 G N 0.745 109.649 108.800 0.173 0.000 2.522 64 G HA2 0.621 4.581 3.960 0.000 0.000 0.304 64 G HA3 0.621 4.581 3.960 0.000 0.000 0.304 64 G C -0.930 174.040 174.900 0.116 0.000 1.210 64 G CA -0.701 44.466 45.100 0.112 0.000 0.960 64 G HN 0.532 nan 8.290 nan 0.000 0.497 65 L N -0.437 120.836 121.223 0.084 0.000 2.387 65 L HA 0.451 4.791 4.340 0.000 0.000 0.266 65 L C 0.323 177.265 176.870 0.119 0.000 1.059 65 L CA -0.774 54.119 54.840 0.088 0.000 0.801 65 L CB 1.365 43.460 42.059 0.060 0.000 1.223 65 L HN 0.247 nan 8.230 nan 0.000 0.456 66 L N 0.307 121.631 121.223 0.167 0.000 2.468 66 L HA 0.391 4.731 4.340 0.000 0.000 0.254 66 L C 0.989 177.972 176.870 0.188 0.000 1.171 66 L CA -0.417 54.549 54.840 0.210 0.000 0.809 66 L CB 0.497 42.730 42.059 0.290 0.000 1.155 66 L HN 0.666 nan 8.230 nan 0.000 0.473 67 G N -0.666 108.264 108.800 0.217 0.000 2.667 67 G HA2 0.302 4.262 3.960 0.000 0.000 0.250 67 G HA3 0.302 4.262 3.960 0.000 0.000 0.250 67 G C 0.622 175.491 174.900 -0.051 0.000 1.212 67 G CA 0.341 45.470 45.100 0.049 0.000 0.874 67 G HN 0.782 nan 8.290 nan 0.000 0.561 68 T N -3.714 110.733 114.554 -0.178 0.000 2.986 68 T HA 0.198 4.548 4.350 0.000 0.000 0.264 68 T C 0.994 175.315 174.700 -0.632 0.000 0.964 68 T CA 0.536 62.441 62.100 -0.324 0.000 0.895 68 T CB 0.011 68.826 68.868 -0.089 0.000 1.163 68 T HN 0.485 nan 8.240 nan 0.000 0.517 69 T N 2.679 116.987 114.554 -0.410 0.000 2.788 69 T HA 0.670 5.020 4.350 0.000 0.000 0.280 69 T C -0.373 174.053 174.700 -0.457 0.000 0.984 69 T CA -0.482 61.400 62.100 -0.364 0.000 0.972 69 T CB 0.392 69.136 68.868 -0.206 0.000 1.039 69 T HN 0.486 nan 8.240 nan 0.000 0.530 70 L N 0.349 121.383 121.223 -0.315 0.000 1.541 70 L HA -0.124 4.216 4.340 0.000 0.000 0.531 70 L C 0.707 177.462 176.870 -0.192 0.000 1.000 70 L CA -0.486 54.199 54.840 -0.259 0.000 1.155 70 L CB -0.390 41.464 42.059 -0.342 0.000 1.977 70 L HN 0.526 nan 8.230 nan 0.000 1.079 71 L N 3.101 124.268 121.223 -0.093 0.000 1.976 71 L HA 0.041 4.381 4.340 0.000 0.000 0.209 71 L C 1.035 177.907 176.870 0.004 0.000 1.071 71 L CA 2.246 57.073 54.840 -0.021 0.000 0.746 71 L CB -0.116 41.935 42.059 -0.014 0.000 0.890 71 L HN 0.738 nan 8.230 nan 0.000 0.432 72 N N -1.808 116.876 118.700 -0.026 0.000 2.471 72 N HA 0.500 5.240 4.740 0.000 0.000 0.288 72 N C -1.366 174.113 175.510 -0.051 0.000 1.220 72 N CA -0.616 52.427 53.050 -0.012 0.000 0.893 72 N CB 1.049 39.533 38.487 -0.004 0.000 1.256 72 N HN -0.040 nan 8.380 nan 0.000 0.534 73 L N 1.106 122.318 121.223 -0.018 0.000 2.305 73 L HA 0.326 4.666 4.340 0.000 0.000 0.281 73 L C -0.148 176.734 176.870 0.021 0.000 1.085 73 L CA -0.732 54.097 54.840 -0.017 0.000 0.813 73 L CB 0.509 42.620 42.059 0.087 0.000 1.157 73 L HN 0.634 nan 8.230 nan 0.000 0.436 74 D N 2.803 123.220 120.400 0.029 0.000 2.163 74 D HA 0.256 4.896 4.640 0.000 0.000 0.248 74 D C 0.765 177.119 176.300 0.090 0.000 1.035 74 D CA -0.323 53.703 54.000 0.045 0.000 0.872 74 D CB 2.070 42.883 40.800 0.023 0.000 1.183 74 D HN 0.529 nan 8.370 nan 0.000 0.445 75 A N 3.834 126.689 122.820 0.059 0.000 1.906 75 A HA -0.423 3.897 4.320 0.000 0.000 0.222 75 A C 1.960 179.582 177.584 0.064 0.000 1.282 75 A CA 2.744 54.813 52.037 0.053 0.000 0.675 75 A CB -1.447 17.571 19.000 0.031 0.000 0.838 75 A HN 0.825 nan 8.150 nan 0.000 0.469 76 N N -1.821 116.917 118.700 0.064 0.000 2.132 76 N HA -0.260 4.480 4.740 0.000 0.000 0.191 76 N C 1.548 177.114 175.510 0.093 0.000 1.015 76 N CA 2.288 55.376 53.050 0.063 0.000 0.864 76 N CB -0.477 38.045 38.487 0.058 0.000 1.006 76 N HN 0.584 nan 8.380 nan 0.000 0.430 77 Y N 0.562 120.857 120.300 -0.009 0.000 2.128 77 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 77 Y C 2.117 178.010 175.900 -0.011 0.000 1.154 77 Y CA 1.681 59.775 58.100 -0.010 0.000 1.149 77 Y CB -0.667 37.786 38.460 -0.013 0.000 0.976 77 Y HN -0.009 nan 8.280 nan 0.000 0.505 78 V N 0.429 120.338 119.914 -0.008 0.000 2.214 78 V HA -0.325 3.795 4.120 0.000 0.000 0.245 78 V C 2.377 178.398 176.094 -0.121 0.000 1.047 78 V CA 2.274 64.512 62.300 -0.102 0.000 0.998 78 V CB -0.952 30.863 31.823 -0.014 0.000 0.633 78 V HN 0.294 nan 8.190 nan 0.000 0.446 79 E N 0.907 121.075 120.200 -0.053 0.000 2.169 79 E HA -0.268 4.082 4.350 0.000 0.000 0.202 79 E C 2.344 178.913 176.600 -0.051 0.000 1.016 79 E CA 2.348 58.724 56.400 -0.039 0.000 0.817 79 E CB -0.772 28.920 29.700 -0.013 0.000 0.736 79 E HN 0.886 nan 8.360 nan 0.000 0.462 80 T N -2.031 112.478 114.554 -0.075 0.000 3.035 80 T HA 0.204 4.554 4.350 0.000 0.000 0.268 80 T C 1.851 176.494 174.700 -0.095 0.000 1.109 80 T CA 0.951 63.011 62.100 -0.067 0.000 1.119 80 T CB 0.149 68.982 68.868 -0.058 0.000 0.900 80 T HN 0.169 nan 8.240 nan 0.000 0.503 81 A N 1.926 124.638 122.820 -0.181 0.000 1.887 81 A HA 0.278 4.598 4.320 0.000 0.000 0.210 81 A C 2.511 180.031 177.584 -0.107 0.000 1.221 81 A CA 0.416 52.333 52.037 -0.201 0.000 0.635 81 A CB -0.485 18.285 19.000 -0.384 0.000 0.881 81 A HN 0.357 nan 8.150 nan 0.000 0.456 82 R N 0.200 120.641 120.500 -0.099 0.000 2.133 82 R HA -0.187 4.153 4.340 0.000 0.000 0.247 82 R C 2.138 178.449 176.300 0.018 0.000 1.151 82 R CA 1.530 57.603 56.100 -0.045 0.000 0.971 82 R CB -0.374 29.905 30.300 -0.035 0.000 0.866 82 R HN 0.656 nan 8.270 nan 0.000 0.447 83 N N -0.029 118.688 118.700 0.027 0.000 2.223 83 N HA -0.129 4.611 4.740 0.000 0.000 0.185 83 N C 1.045 176.648 175.510 0.155 0.000 1.016 83 N CA 1.676 54.770 53.050 0.074 0.000 0.863 83 N CB 0.062 38.576 38.487 0.046 0.000 0.983 83 N HN 0.142 nan 8.380 nan 0.000 0.429 84 T N 1.096 115.746 114.554 0.160 0.000 2.942 84 T HA 0.143 4.493 4.350 0.000 0.000 0.265 84 T C 2.055 176.892 174.700 0.229 0.000 1.062 84 T CA 0.317 62.581 62.100 0.274 0.000 1.139 84 T CB 0.203 69.210 68.868 0.231 0.000 0.883 84 T HN 0.192 nan 8.240 nan 0.000 0.468 85 I N 1.579 122.213 120.570 0.107 0.000 2.142 85 I HA -0.168 4.002 4.170 0.000 0.000 0.240 85 I C 2.256 178.500 176.117 0.212 0.000 1.078 85 I CA 1.183 62.534 61.300 0.086 0.000 1.343 85 I CB -0.441 37.553 38.000 -0.010 0.000 1.046 85 I HN 0.125 nan 8.210 nan 0.000 0.405 86 D N 0.187 120.698 120.400 0.185 0.000 2.239 86 D HA -0.255 4.385 4.640 0.000 0.000 0.202 86 D C 1.864 178.340 176.300 0.292 0.000 0.993 86 D CA 1.507 55.626 54.000 0.198 0.000 0.874 86 D CB -0.221 40.675 40.800 0.160 0.000 0.922 86 D HN 0.405 nan 8.370 nan 0.000 0.464 87 Y N -0.199 120.242 120.300 0.235 0.000 2.337 87 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 87 Y C 1.787 177.760 175.900 0.121 0.000 1.123 87 Y CA 0.787 59.011 58.100 0.206 0.000 1.201 87 Y CB -0.263 38.334 38.460 0.227 0.000 1.011 87 Y HN -0.180 nan 8.280 nan 0.000 0.545 88 F N -1.227 118.724 119.950 0.003 0.000 2.234 88 F HA -0.117 4.410 4.527 0.000 0.000 0.296 88 F C 2.272 178.067 175.800 -0.009 0.000 1.089 88 F CA 1.148 59.113 58.000 -0.059 0.000 1.343 88 F CB -1.039 37.947 39.000 -0.022 0.000 1.040 88 F HN -0.173 nan 8.300 nan 0.000 0.498 89 V N 0.186 120.215 119.914 0.192 0.000 2.214 89 V HA -0.346 3.774 4.120 0.000 0.000 0.244 89 V C 2.090 178.194 176.094 0.017 0.000 1.045 89 V CA 2.275 64.628 62.300 0.088 0.000 0.993 89 V CB -0.933 30.941 31.823 0.086 0.000 0.633 89 V HN 0.199 nan 8.190 nan 0.000 0.449 90 D N -0.841 119.588 120.400 0.049 0.000 2.322 90 D HA -0.233 4.407 4.640 0.000 0.000 0.210 90 D C 1.622 177.864 176.300 -0.096 0.000 0.983 90 D CA 1.187 55.221 54.000 0.057 0.000 0.902 90 D CB -0.137 40.769 40.800 0.177 0.000 0.905 90 D HN 0.439 nan 8.370 nan 0.000 0.483 91 F N 0.073 119.712 119.950 -0.519 0.000 2.092 91 F HA -0.044 4.483 4.527 0.000 0.000 0.286 91 F C 2.233 177.635 175.800 -0.665 0.000 1.116 91 F CA 0.927 58.281 58.000 -1.077 0.000 1.185 91 F CB -0.838 37.481 39.000 -1.135 0.000 1.034 91 F HN -0.126 nan 8.300 nan 0.000 0.479 92 V N 1.110 120.691 119.914 -0.555 0.000 2.277 92 V HA -0.402 3.718 4.120 0.000 0.000 0.253 92 V C 2.168 178.022 176.094 -0.400 0.000 1.067 92 V CA 2.387 64.382 62.300 -0.508 0.000 1.047 92 V CB -1.110 30.606 31.823 -0.178 0.000 0.649 92 V HN 0.442 nan 8.190 nan 0.000 0.447 93 D N 0.415 120.665 120.400 -0.249 0.000 2.127 93 D HA -0.229 4.411 4.640 0.000 0.000 0.190 93 D C 2.056 178.245 176.300 -0.186 0.000 1.000 93 D CA 1.898 55.811 54.000 -0.145 0.000 0.839 93 D CB -0.342 40.425 40.800 -0.055 0.000 0.955 93 D HN 0.390 nan 8.370 nan 0.000 0.446 94 N N -0.543 118.019 118.700 -0.231 0.000 2.289 94 N HA -0.118 4.622 4.740 0.000 0.000 0.184 94 N C 1.857 177.194 175.510 -0.288 0.000 1.016 94 N CA 0.749 53.692 53.050 -0.179 0.000 0.872 94 N CB 0.116 38.621 38.487 0.030 0.000 0.973 94 N HN 0.176 nan 8.380 nan 0.000 0.433 95 V N 0.516 120.115 119.914 -0.524 0.000 2.283 95 V HA -0.198 3.922 4.120 0.000 0.000 0.243 95 V C 2.602 178.544 176.094 -0.254 0.000 1.039 95 V CA 1.022 63.035 62.300 -0.478 0.000 1.016 95 V CB -0.700 30.690 31.823 -0.721 0.000 0.650 95 V HN 0.320 nan 8.190 nan 0.000 0.449 96 C N 0.336 119.502 119.300 -0.224 0.000 2.396 96 C HA -0.272 4.188 4.460 0.000 0.000 0.281 96 C C 2.980 177.925 174.990 -0.075 0.000 1.208 96 C CA 1.912 60.859 59.018 -0.119 0.000 1.754 96 C CB -1.016 26.669 27.740 -0.091 0.000 2.044 96 C HN 0.536 nan 8.230 nan 0.000 0.449 97 M N 0.367 119.920 119.600 -0.078 0.000 2.116 97 M HA -0.244 4.236 4.480 0.000 0.000 0.255 97 M C 1.741 178.006 176.300 -0.059 0.000 1.075 97 M CA 2.368 57.635 55.300 -0.055 0.000 1.087 97 M CB -1.024 31.513 32.600 -0.105 0.000 1.340 97 M HN 0.451 nan 8.290 nan 0.000 0.402 98 D N 0.193 120.543 120.400 -0.082 0.000 2.178 98 D HA -0.187 4.453 4.640 0.000 0.000 0.201 98 D C 1.783 178.074 176.300 -0.015 0.000 0.980 98 D CA 1.225 55.194 54.000 -0.051 0.000 0.842 98 D CB 0.088 40.860 40.800 -0.046 0.000 0.948 98 D HN 0.344 nan 8.370 nan 0.000 0.472 99 E N -1.117 119.074 120.200 -0.015 0.000 2.474 99 E HA 0.166 4.516 4.350 0.000 0.000 0.195 99 E C 1.219 177.850 176.600 0.052 0.000 1.039 99 E CA 0.103 56.512 56.400 0.014 0.000 0.881 99 E CB -0.031 29.667 29.700 -0.004 0.000 0.970 99 E HN 0.264 nan 8.360 nan 0.000 0.486 100 M N 0.144 119.776 119.600 0.052 0.000 2.505 100 M HA 0.089 4.569 4.480 0.000 0.000 0.230 100 M C 0.844 177.219 176.300 0.125 0.000 1.153 100 M CA 0.074 55.432 55.300 0.096 0.000 0.997 100 M CB 0.826 33.473 32.600 0.078 0.000 1.606 100 M HN 0.190 nan 8.290 nan 0.000 0.481 101 V N -3.583 116.397 119.914 0.110 0.000 3.350 101 V HA 0.291 4.411 4.120 0.000 0.000 0.246 101 V C 0.718 176.889 176.094 0.128 0.000 1.363 101 V CA -0.399 61.977 62.300 0.128 0.000 1.162 101 V CB -0.053 31.828 31.823 0.095 0.000 0.947 101 V HN 0.194 nan 8.190 nan 0.000 0.454 102 R N 2.771 123.327 120.500 0.093 0.000 2.543 102 R HA 0.545 4.885 4.340 0.000 0.000 0.277 102 R C -0.415 175.927 176.300 0.070 0.000 1.074 102 R CA 0.240 56.382 56.100 0.070 0.000 1.076 102 R CB 0.412 30.739 30.300 0.046 0.000 0.993 102 R HN 0.724 nan 8.270 nan 0.000 0.459 103 E N 0.571 120.788 120.200 0.027 0.000 2.317 103 E HA 0.423 4.773 4.350 0.000 0.000 0.270 103 E C -1.257 175.314 176.600 -0.049 0.000 0.885 103 E CA -0.981 55.394 56.400 -0.041 0.000 0.760 103 E CB 2.291 31.911 29.700 -0.134 0.000 1.227 103 E HN 0.335 nan 8.360 nan 0.000 0.434 104 S N 1.114 116.773 115.700 -0.068 0.000 2.736 104 S HA 0.056 4.526 4.470 0.000 0.000 0.285 104 S C 0.484 175.043 174.600 -0.068 0.000 1.163 104 S CA -0.481 57.690 58.200 -0.050 0.000 1.025 104 S CB 1.312 64.499 63.200 -0.022 0.000 1.030 104 S HN 0.546 nan 8.310 nan 0.000 0.486 105 Q N 3.505 123.266 119.800 -0.065 0.000 2.062 105 Q HA -0.196 4.144 4.340 0.000 0.000 0.209 105 Q C 2.063 178.031 176.000 -0.053 0.000 0.996 105 Q CA 2.007 57.771 55.803 -0.066 0.000 0.859 105 Q CB -0.466 28.243 28.738 -0.049 0.000 0.920 105 Q HN 0.853 nan 8.270 nan 0.000 0.415 106 R N 0.554 121.031 120.500 -0.038 0.000 2.280 106 R HA -0.128 4.212 4.340 0.000 0.000 0.209 106 R C 0.230 176.513 176.300 -0.029 0.000 1.059 106 R CA 1.662 57.744 56.100 -0.029 0.000 0.847 106 R CB -0.324 29.964 30.300 -0.020 0.000 0.763 106 R HN 0.054 nan 8.270 nan 0.000 0.452 107 N N 0.183 118.872 118.700 -0.018 0.000 3.234 107 N HA 0.196 4.936 4.740 0.000 0.000 0.272 107 N C -0.228 175.282 175.510 -0.001 0.000 1.254 107 N CA 0.136 53.181 53.050 -0.008 0.000 1.087 107 N CB 1.167 39.657 38.487 0.005 0.000 1.356 107 N HN 0.558 nan 8.380 nan 0.000 0.511 108 G N -0.021 108.767 108.800 -0.019 0.000 2.956 108 G HA2 -0.109 3.851 3.960 0.000 0.000 0.207 108 G HA3 -0.109 3.851 3.960 0.000 0.000 0.207 108 G C 1.106 176.024 174.900 0.031 0.000 1.162 108 G CA 0.185 45.274 45.100 -0.018 0.000 0.796 108 G HN 0.488 nan 8.290 nan 0.000 0.527 109 I N -0.293 120.301 120.570 0.040 0.000 4.057 109 I HA 0.583 4.753 4.170 0.000 0.000 0.334 109 I C 1.178 177.389 176.117 0.157 0.000 1.308 109 I CA -0.648 60.700 61.300 0.080 0.000 1.125 109 I CB 0.263 38.262 38.000 -0.002 0.000 1.034 109 I HN 0.049 nan 8.210 nan 0.000 0.401 110 A N 0.868 123.757 122.820 0.115 0.000 2.269 110 A HA 0.804 5.124 4.320 0.000 0.000 0.327 110 A C -2.562 175.090 177.584 0.113 0.000 1.112 110 A CA -1.514 50.599 52.037 0.127 0.000 0.865 110 A CB -0.244 18.800 19.000 0.074 0.000 1.227 110 A HN 0.092 nan 8.150 nan 0.000 0.498 111 P HA 0.159 nan 4.420 nan 0.000 0.269 111 P C -0.068 177.253 177.300 0.035 0.000 1.209 111 P CA 0.051 63.183 63.100 0.053 0.000 0.776 111 P CB 0.685 32.401 31.700 0.026 0.000 0.876 112 Q N 0.488 120.304 119.800 0.028 0.000 2.619 112 Q HA 0.080 4.420 4.340 0.000 0.000 0.195 112 Q C 0.570 176.575 176.000 0.009 0.000 0.910 112 Q CA 0.550 56.366 55.803 0.020 0.000 0.862 112 Q CB -1.257 27.499 28.738 0.029 0.000 1.123 112 Q HN 0.605 nan 8.270 nan 0.000 0.636 113 S N 2.322 118.028 115.700 0.009 0.000 2.554 113 S HA -0.063 4.407 4.470 0.000 0.000 0.290 113 S C 0.526 175.123 174.600 -0.005 0.000 1.309 113 S CA 0.062 58.265 58.200 0.005 0.000 1.047 113 S CB 0.459 63.661 63.200 0.004 0.000 0.828 113 S HN 0.099 nan 8.310 nan 0.000 0.509 114 D N 2.279 122.678 120.400 -0.002 0.000 2.221 114 D HA -0.060 4.580 4.640 0.000 0.000 0.204 114 D C 2.014 178.294 176.300 -0.034 0.000 0.982 114 D CA 1.518 55.503 54.000 -0.024 0.000 0.857 114 D CB -0.512 40.280 40.800 -0.013 0.000 0.934 114 D HN 0.608 nan 8.370 nan 0.000 0.475 115 S N 0.503 116.220 115.700 0.028 0.000 2.338 115 S HA -0.123 4.347 4.470 0.000 0.000 0.218 115 S C 1.836 176.482 174.600 0.077 0.000 1.032 115 S CA 0.504 58.774 58.200 0.117 0.000 0.999 115 S CB -0.308 62.964 63.200 0.120 0.000 0.905 115 S HN 0.172 nan 8.310 nan 0.000 0.439 116 L N 2.339 123.568 121.223 0.011 0.000 2.072 116 L HA 0.071 4.411 4.340 0.000 0.000 0.205 116 L C 2.233 179.067 176.870 -0.060 0.000 1.079 116 L CA 1.540 56.367 54.840 -0.022 0.000 0.752 116 L CB -0.640 41.400 42.059 -0.032 0.000 0.906 116 L HN 0.091 nan 8.230 nan 0.000 0.436 117 R N 0.014 120.481 120.500 -0.056 0.000 2.153 117 R HA -0.270 4.070 4.340 0.000 0.000 0.252 117 R C 2.292 178.515 176.300 -0.129 0.000 1.158 117 R CA 1.918 57.976 56.100 -0.069 0.000 0.975 117 R CB -0.609 29.660 30.300 -0.052 0.000 0.871 117 R HN 0.435 nan 8.270 nan 0.000 0.450 118 K N 0.963 121.253 120.400 -0.183 0.000 2.211 118 K HA -0.047 4.273 4.320 0.000 0.000 0.203 118 K C 2.099 178.381 176.600 -0.530 0.000 1.050 118 K CA 0.654 56.748 56.287 -0.322 0.000 0.945 118 K CB 0.080 32.329 32.500 -0.418 0.000 0.732 118 K HN 0.125 nan 8.250 nan 0.000 0.451 119 L N 0.442 121.434 121.223 -0.384 0.000 2.131 119 L HA -0.100 4.240 4.340 0.000 0.000 0.206 119 L C 2.264 178.965 176.870 -0.281 0.000 1.087 119 L CA 1.098 55.665 54.840 -0.454 0.000 0.767 119 L CB -0.486 41.486 42.059 -0.144 0.000 0.917 119 L HN 0.205 nan 8.230 nan 0.000 0.441 120 S N 0.204 115.812 115.700 -0.153 0.000 2.500 120 S HA -0.044 4.426 4.470 0.000 0.000 0.239 120 S C 1.322 175.895 174.600 -0.046 0.000 0.989 120 S CA 0.243 58.409 58.200 -0.057 0.000 0.951 120 S CB -1.302 61.884 63.200 -0.023 0.000 0.759 120 S HN 0.359 nan 8.310 nan 0.000 0.523 121 G N 1.219 109.941 108.800 -0.130 0.000 2.562 121 G HA2 0.301 4.261 3.960 0.000 0.000 0.233 121 G HA3 0.301 4.261 3.960 0.000 0.000 0.233 121 G C 0.628 175.584 174.900 0.094 0.000 1.266 121 G CA -0.092 44.983 45.100 -0.041 0.000 0.852 121 G HN 0.266 nan 8.290 nan 0.000 0.581 122 I N 0.670 121.309 120.570 0.116 0.000 2.202 122 I HA -0.114 4.056 4.170 0.000 0.000 0.242 122 I C 2.758 178.986 176.117 0.186 0.000 1.091 122 I CA 1.710 63.088 61.300 0.130 0.000 1.368 122 I CB -0.231 37.822 38.000 0.088 0.000 1.058 122 I HN 0.730 nan 8.210 nan 0.000 0.410 123 K N -0.629 119.911 120.400 0.233 0.000 2.520 123 K HA -0.177 4.143 4.320 0.000 0.000 0.197 123 K C 1.266 177.938 176.600 0.119 0.000 1.044 123 K CA 1.587 57.977 56.287 0.171 0.000 0.938 123 K CB -0.647 31.936 32.500 0.138 0.000 0.767 123 K HN 0.314 nan 8.250 nan 0.000 0.481 124 F N 0.966 120.928 119.950 0.019 0.000 2.717 124 F HA 0.247 4.774 4.527 0.000 0.000 0.297 124 F C 1.970 177.784 175.800 0.022 0.000 1.113 124 F CA -0.280 57.730 58.000 0.017 0.000 1.319 124 F CB 0.146 39.164 39.000 0.029 0.000 1.097 124 F HN -0.152 nan 8.300 nan 0.000 0.595 125 K N 1.141 121.668 120.400 0.213 0.000 2.286 125 K HA -0.128 4.192 4.320 0.000 0.000 0.203 125 K C 1.698 178.358 176.600 0.099 0.000 1.045 125 K CA 1.085 57.456 56.287 0.140 0.000 0.935 125 K CB -0.202 32.366 32.500 0.114 0.000 0.737 125 K HN 0.063 nan 8.250 nan 0.000 0.460 126 R N -0.133 120.406 120.500 0.065 0.000 2.395 126 R HA -0.035 4.305 4.340 0.000 0.000 0.203 126 R C 0.948 177.267 176.300 0.032 0.000 1.076 126 R CA 0.787 56.907 56.100 0.034 0.000 1.059 126 R CB -0.186 30.110 30.300 -0.006 0.000 0.860 126 R HN 0.328 nan 8.270 nan 0.000 0.476 127 I N -1.137 119.466 120.570 0.054 0.000 4.181 127 I HA -0.010 4.160 4.170 0.000 0.000 0.331 127 I C 0.631 176.810 176.117 0.104 0.000 1.312 127 I CA -0.422 60.905 61.300 0.046 0.000 1.146 127 I CB -0.053 37.964 38.000 0.027 0.000 1.074 127 I HN 0.000 nan 8.210 nan 0.000 0.402 128 N N 2.603 121.387 118.700 0.140 0.000 2.265 128 N HA -0.025 4.715 4.740 0.000 0.000 0.231 128 N C -0.734 174.960 175.510 0.306 0.000 1.266 128 N CA 1.031 54.199 53.050 0.197 0.000 0.862 128 N CB 0.458 39.041 38.487 0.161 0.000 1.100 128 N HN 0.131 nan 8.380 nan 0.000 0.439 129 F N 0.705 120.715 119.950 0.100 0.000 2.780 129 F HA 0.130 4.657 4.527 0.000 0.000 0.320 129 F C -1.201 174.678 175.800 0.133 0.000 1.118 129 F CA -1.004 57.047 58.000 0.086 0.000 0.964 129 F CB 0.201 39.227 39.000 0.045 0.000 1.249 129 F HN 0.559 nan 8.300 nan 0.000 0.455 130 D N 3.681 123.610 120.400 -0.785 0.000 3.060 130 D HA -0.279 4.361 4.640 0.000 0.000 0.209 130 D C -0.645 175.690 176.300 0.059 0.000 1.232 130 D CA 1.281 54.932 54.000 -0.582 0.000 0.841 130 D CB -0.611 39.538 40.800 -1.085 0.000 0.863 130 D HN 0.709 nan 8.370 nan 0.000 0.389 131 N N 1.020 119.779 118.700 0.099 0.000 3.034 131 N HA 0.145 4.885 4.740 0.000 0.000 0.265 131 N C 0.622 176.117 175.510 -0.026 0.000 1.166 131 N CA 0.098 53.191 53.050 0.072 0.000 1.081 131 N CB 0.532 38.980 38.487 -0.065 0.000 1.378 131 N HN 0.253 nan 8.380 nan 0.000 0.520 132 S N -1.218 114.517 115.700 0.058 0.000 2.559 132 S HA 0.020 4.490 4.470 0.000 0.000 0.226 132 S C 0.751 175.370 174.600 0.032 0.000 1.000 132 S CA -0.582 57.628 58.200 0.017 0.000 0.948 132 S CB 0.541 63.751 63.200 0.016 0.000 0.870 132 S HN 0.241 nan 8.310 nan 0.000 0.497 133 S N 2.436 118.180 115.700 0.073 0.000 2.437 133 S HA 0.137 4.607 4.470 0.000 0.000 0.304 133 S C 1.171 175.802 174.600 0.051 0.000 1.167 133 S CA -0.279 57.983 58.200 0.103 0.000 1.106 133 S CB -0.047 63.298 63.200 0.242 0.000 1.099 133 S HN 0.546 nan 8.310 nan 0.000 0.524 134 E N 3.788 124.026 120.200 0.063 0.000 2.435 134 E HA -0.335 4.015 4.350 0.000 0.000 0.242 134 E C 0.507 177.111 176.600 0.007 0.000 1.125 134 E CA 2.397 58.812 56.400 0.026 0.000 1.067 134 E CB -0.271 29.475 29.700 0.076 0.000 0.903 134 E HN 0.948 nan 8.360 nan 0.000 0.466 135 Y N -0.507 119.793 120.300 -0.001 0.000 2.184 135 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 135 Y C 2.209 178.155 175.900 0.077 0.000 1.129 135 Y CA 1.211 59.370 58.100 0.098 0.000 1.144 135 Y CB -0.392 38.171 38.460 0.172 0.000 0.995 135 Y HN 0.206 nan 8.280 nan 0.000 0.513 136 I N 0.322 120.930 120.570 0.065 0.000 2.315 136 I HA -0.230 3.940 4.170 0.000 0.000 0.248 136 I C 2.289 178.389 176.117 -0.028 0.000 1.117 136 I CA 1.512 62.764 61.300 -0.080 0.000 1.404 136 I CB -0.617 37.002 38.000 -0.635 0.000 1.071 136 I HN 0.268 nan 8.210 nan 0.000 0.419 137 E N 0.369 120.511 120.200 -0.097 0.000 2.086 137 E HA -0.293 4.057 4.350 0.000 0.000 0.200 137 E C 1.730 178.284 176.600 -0.075 0.000 1.012 137 E CA 1.712 58.057 56.400 -0.091 0.000 0.812 137 E CB -0.153 29.480 29.700 -0.112 0.000 0.743 137 E HN 0.587 nan 8.360 nan 0.000 0.453 138 N N -0.126 118.498 118.700 -0.125 0.000 2.409 138 N HA -0.120 4.620 4.740 0.000 0.000 0.179 138 N C 1.456 176.971 175.510 0.008 0.000 1.032 138 N CA 0.525 53.473 53.050 -0.170 0.000 0.898 138 N CB -0.258 37.915 38.487 -0.525 0.000 0.971 138 N HN 0.439 nan 8.380 nan 0.000 0.441 139 W N 2.850 124.126 121.300 -0.040 0.000 2.381 139 W HA -0.052 4.608 4.660 0.000 0.000 0.301 139 W C 1.435 177.952 176.519 -0.004 0.000 1.205 139 W CA 0.916 58.273 57.345 0.020 0.000 1.285 139 W CB -0.450 29.032 29.460 0.037 0.000 1.133 139 W HN 0.030 nan 8.180 nan 0.000 0.521 140 N N 1.078 119.934 118.700 0.260 0.000 2.028 140 N HA -0.195 4.545 4.740 0.000 0.000 0.194 140 N C 2.005 177.511 175.510 -0.008 0.000 1.050 140 N CA 2.241 55.385 53.050 0.156 0.000 0.848 140 N CB -1.139 37.421 38.487 0.122 0.000 1.038 140 N HN 0.211 nan 8.380 nan 0.000 0.423 141 L N 1.311 122.517 121.223 -0.028 0.000 2.283 141 L HA -0.216 4.124 4.340 0.000 0.000 0.217 141 L C 2.539 179.359 176.870 -0.084 0.000 1.104 141 L CA 1.173 55.980 54.840 -0.056 0.000 0.772 141 L CB -0.379 41.638 42.059 -0.071 0.000 0.899 141 L HN 0.345 nan 8.230 nan 0.000 0.439 142 Q N 0.477 120.196 119.800 -0.134 0.000 2.226 142 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 142 Q C 1.802 177.680 176.000 -0.203 0.000 0.945 142 Q CA 1.204 56.903 55.803 -0.174 0.000 0.861 142 Q CB -0.019 28.581 28.738 -0.230 0.000 0.953 142 Q HN 0.417 nan 8.270 nan 0.000 0.490 143 N N 0.637 119.179 118.700 -0.262 0.000 2.272 143 N HA -0.119 4.621 4.740 0.000 0.000 0.185 143 N C 1.269 176.727 175.510 -0.087 0.000 1.014 143 N CA 1.032 53.964 53.050 -0.197 0.000 0.870 143 N CB 0.074 38.486 38.487 -0.126 0.000 0.975 143 N HN 0.181 nan 8.380 nan 0.000 0.433 144 R N 0.032 120.492 120.500 -0.066 0.000 2.310 144 R HA 0.258 4.598 4.340 0.000 0.000 0.202 144 R C -0.334 175.938 176.300 -0.045 0.000 0.933 144 R CA -0.113 55.965 56.100 -0.037 0.000 1.054 144 R CB 0.173 30.459 30.300 -0.023 0.000 0.985 144 R HN 0.115 nan 8.270 nan 0.000 0.489 145 R N 1.354 121.814 120.500 -0.067 0.000 2.983 145 R HA -0.196 4.144 4.340 0.000 0.000 0.272 145 R C -0.667 175.603 176.300 -0.049 0.000 0.926 145 R CA 0.588 56.651 56.100 -0.061 0.000 0.667 145 R CB -1.314 28.957 30.300 -0.048 0.000 1.540 145 R HN 0.386 nan 8.270 nan 0.000 0.467 146 Q N -0.082 119.686 119.800 -0.054 0.000 2.831 146 Q HA 0.382 4.722 4.340 0.000 0.000 0.322 146 Q C -0.662 175.312 176.000 -0.044 0.000 0.923 146 Q CA -1.143 54.633 55.803 -0.044 0.000 0.767 146 Q CB 2.181 30.894 28.738 -0.041 0.000 1.469 146 Q HN 0.306 nan 8.270 nan 0.000 0.496 147 R N 1.600 122.078 120.500 -0.037 0.000 2.242 147 R HA 0.143 4.483 4.340 0.000 0.000 0.334 147 R C 0.375 176.650 176.300 -0.042 0.000 1.071 147 R CA 0.323 56.404 56.100 -0.031 0.000 0.922 147 R CB 0.281 30.567 30.300 -0.024 0.000 1.023 147 R HN 0.722 nan 8.270 nan 0.000 0.458 148 T N 1.203 115.739 114.554 -0.029 0.000 5.193 148 T HA 0.519 4.869 4.350 0.000 0.000 0.380 148 T C 0.734 175.392 174.700 -0.069 0.000 1.047 148 T CA 0.063 62.133 62.100 -0.050 0.000 0.901 148 T CB 0.139 69.042 68.868 0.059 0.000 1.613 148 T HN 0.678 nan 8.240 nan 0.000 0.435 149 G N -0.188 108.583 108.800 -0.048 0.000 2.801 149 G HA2 0.366 4.327 3.960 0.000 0.000 0.648 149 G HA3 0.366 4.327 3.960 0.000 0.000 0.648 149 G C -1.290 173.449 174.900 -0.269 0.000 1.415 149 G CA -1.059 44.047 45.100 0.009 0.000 0.887 149 G HN 0.602 nan 8.290 nan 0.000 0.627 150 F N -0.150 119.878 119.950 0.130 0.000 2.691 150 F HA 0.890 5.418 4.527 0.000 0.000 0.334 150 F C 0.597 176.495 175.800 0.165 0.000 1.107 150 F CA -1.028 57.030 58.000 0.096 0.000 0.991 150 F CB 2.001 41.073 39.000 0.120 0.000 1.400 150 F HN 0.441 nan 8.300 nan 0.000 0.503 151 T N 1.675 116.236 114.554 0.011 0.000 2.848 151 T HA 0.714 5.064 4.350 0.000 0.000 0.285 151 T C -1.702 172.831 174.700 -0.279 0.000 0.995 151 T CA -0.396 61.727 62.100 0.040 0.000 0.970 151 T CB 0.613 69.483 68.868 0.004 0.000 0.976 151 T HN 0.247 nan 8.240 nan 0.000 0.441 152 F N 1.738 121.763 119.950 0.126 0.000 2.574 152 F HA 0.374 4.901 4.527 0.000 0.000 0.313 152 F C -0.171 175.704 175.800 0.124 0.000 1.130 152 F CA -1.298 56.768 58.000 0.109 0.000 0.936 152 F CB 1.160 40.201 39.000 0.069 0.000 1.219 152 F HN 0.565 nan 8.300 nan 0.000 0.445 153 H N 3.542 122.721 119.070 0.182 0.000 2.594 153 H HA 0.416 4.972 4.556 0.000 0.000 0.304 153 H C -0.170 175.226 175.328 0.114 0.000 1.068 153 H CA -0.861 55.258 56.048 0.118 0.000 1.308 153 H CB 0.763 30.565 29.762 0.067 0.000 1.409 153 H HN 0.618 nan 8.280 nan 0.000 0.460 154 K N 4.180 124.460 120.400 -0.199 0.000 3.619 154 K HA -0.116 4.204 4.320 0.000 0.000 0.275 154 K C -2.510 174.038 176.600 -0.087 0.000 0.993 154 K CA 0.478 56.637 56.287 -0.212 0.000 0.787 154 K CB -0.844 31.396 32.500 -0.433 0.000 1.431 154 K HN 0.638 nan 8.250 nan 0.000 0.451 155 P HA -0.088 nan 4.420 nan 0.000 0.271 155 P C -0.503 176.742 177.300 -0.092 0.000 1.238 155 P CA 0.055 63.125 63.100 -0.049 0.000 0.794 155 P CB 0.529 32.140 31.700 -0.148 0.000 0.959 156 N N 1.088 119.730 118.700 -0.097 0.000 2.976 156 N HA 0.140 4.880 4.740 0.000 0.000 0.255 156 N C 0.298 175.908 175.510 0.166 0.000 1.312 156 N CA -0.321 52.732 53.050 0.005 0.000 0.897 156 N CB -0.547 37.842 38.487 -0.164 0.000 1.184 156 N HN 0.212 nan 8.380 nan 0.000 0.497 157 I N 1.041 121.540 120.570 -0.118 0.000 3.265 157 I HA 0.340 4.510 4.170 0.000 0.000 0.282 157 I C -0.327 175.694 176.117 -0.160 0.000 1.207 157 I CA 0.444 61.613 61.300 -0.218 0.000 1.449 157 I CB 0.137 37.851 38.000 -0.478 0.000 1.121 157 I HN 0.132 nan 8.210 nan 0.000 0.442 158 F N 4.202 124.255 119.950 0.171 0.000 2.391 158 F HA 0.409 4.936 4.527 0.000 0.000 0.359 158 F C -1.897 173.995 175.800 0.154 0.000 1.122 158 F CA -2.560 55.525 58.000 0.142 0.000 1.120 158 F CB 0.236 39.326 39.000 0.149 0.000 1.142 158 F HN -0.057 nan 8.300 nan 0.000 0.483 159 P HA -0.102 nan 4.420 nan 0.000 0.271 159 P C -0.729 176.736 177.300 0.275 0.000 1.218 159 P CA -0.108 63.108 63.100 0.193 0.000 0.780 159 P CB 0.534 32.284 31.700 0.085 0.000 0.901 160 Y N 2.026 122.434 120.300 0.179 0.000 2.717 160 Y HA 0.151 4.701 4.550 0.000 0.000 0.330 160 Y C 0.357 176.367 175.900 0.184 0.000 1.217 160 Y CA 1.204 59.417 58.100 0.187 0.000 1.506 160 Y CB 0.289 38.840 38.460 0.151 0.000 1.268 160 Y HN 0.340 nan 8.280 nan 0.000 0.561 161 S N 5.108 120.576 115.700 -0.386 0.000 2.689 161 S HA 0.781 5.251 4.470 0.000 0.000 0.274 161 S C -1.585 172.837 174.600 -0.297 0.000 1.176 161 S CA -0.178 57.931 58.200 -0.152 0.000 1.014 161 S CB 0.265 63.575 63.200 0.184 0.000 1.071 161 S HN 1.104 nan 8.310 nan 0.000 0.478 162 A N 3.625 126.229 122.820 -0.361 0.000 2.410 162 A HA 0.874 5.194 4.320 0.000 0.000 0.289 162 A C -0.182 177.168 177.584 -0.389 0.000 1.200 162 A CA -0.420 51.409 52.037 -0.347 0.000 0.751 162 A CB 1.162 20.041 19.000 -0.201 0.000 1.161 162 A HN 0.802 nan 8.150 nan 0.000 0.459 163 S N 0.096 115.233 115.700 -0.937 0.000 2.800 163 S HA 0.884 5.354 4.470 0.000 0.000 0.293 163 S C -1.196 172.606 174.600 -1.330 0.000 1.209 163 S CA -0.370 57.283 58.200 -0.910 0.000 0.884 163 S CB 1.095 63.919 63.200 -0.627 0.000 1.244 163 S HN 1.466 nan 8.310 nan 0.000 0.540 164 F N -0.808 118.600 119.950 -0.903 0.000 2.685 164 F HA 0.878 5.405 4.527 0.000 0.000 0.315 164 F C -1.122 174.649 175.800 -0.048 0.000 1.126 164 F CA -0.652 57.043 58.000 -0.509 0.000 0.950 164 F CB 1.430 40.362 39.000 -0.113 0.000 1.360 164 F HN 0.372 nan 8.300 nan 0.000 0.469 165 T N 2.858 117.648 114.554 0.394 0.000 3.031 165 T HA 0.461 4.811 4.350 0.000 0.000 0.305 165 T C -1.021 173.826 174.700 0.244 0.000 0.985 165 T CA -0.461 61.802 62.100 0.271 0.000 1.008 165 T CB 1.193 70.231 68.868 0.283 0.000 1.005 165 T HN 0.644 nan 8.240 nan 0.000 0.444 166 L N 4.055 125.401 121.223 0.206 0.000 2.268 166 L HA 0.377 4.717 4.340 0.000 0.000 0.289 166 L C 1.187 178.038 176.870 -0.033 0.000 1.064 166 L CA -0.656 54.213 54.840 0.048 0.000 0.824 166 L CB 0.504 42.555 42.059 -0.014 0.000 1.202 166 L HN 0.629 nan 8.230 nan 0.000 0.433 167 N N 2.606 121.260 118.700 -0.078 0.000 2.416 167 N HA -0.014 4.726 4.740 0.000 0.000 0.177 167 N C 0.516 175.966 175.510 -0.099 0.000 1.036 167 N CA 0.659 53.660 53.050 -0.083 0.000 0.901 167 N CB 0.485 38.915 38.487 -0.095 0.000 0.976 167 N HN 0.521 nan 8.380 nan 0.000 0.444 168 R N 1.040 121.466 120.500 -0.124 0.000 2.515 168 R HA 0.274 4.614 4.340 0.000 0.000 0.291 168 R C -1.396 174.792 176.300 -0.186 0.000 1.046 168 R CA -0.177 55.845 56.100 -0.129 0.000 0.914 168 R CB 1.269 31.504 30.300 -0.109 0.000 1.191 168 R HN 0.073 nan 8.270 nan 0.000 0.435 169 S N 3.083 118.661 115.700 -0.204 0.000 2.625 169 S HA 0.563 5.033 4.470 0.000 0.000 0.271 169 S C -1.539 172.885 174.600 -0.292 0.000 1.161 169 S CA -0.889 57.120 58.200 -0.320 0.000 0.820 169 S CB 2.404 65.377 63.200 -0.379 0.000 1.137 169 S HN 0.628 nan 8.310 nan 0.000 0.470 170 Q N -0.960 118.598 119.800 -0.404 0.000 2.482 170 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 170 Q C -3.040 172.727 176.000 -0.388 0.000 1.007 170 Q CA -1.749 53.884 55.803 -0.283 0.000 0.801 170 Q CB 0.209 28.851 28.738 -0.160 0.000 1.455 170 Q HN 0.351 nan 8.270 nan 0.000 0.398 171 P HA -0.228 nan 4.420 nan 0.000 0.217 171 P C 1.130 178.475 177.300 0.074 0.000 1.158 171 P CA 3.344 66.410 63.100 -0.058 0.000 0.887 171 P CB -0.049 31.650 31.700 -0.002 0.000 0.792 172 A N -1.774 121.069 122.820 0.039 0.000 2.121 172 A HA -0.137 4.183 4.320 0.000 0.000 0.218 172 A C 0.348 178.070 177.584 0.229 0.000 1.154 172 A CA 0.968 53.083 52.037 0.130 0.000 0.679 172 A CB -1.500 17.548 19.000 0.079 0.000 0.795 172 A HN 0.309 nan 8.150 nan 0.000 0.458 173 H N -0.531 118.534 119.070 -0.008 0.000 2.692 173 H HA -0.140 4.416 4.556 0.000 0.000 0.316 173 H C 0.169 175.525 175.328 0.046 0.000 1.176 173 H CA 0.941 56.947 56.048 -0.071 0.000 1.142 173 H CB -1.185 28.560 29.762 -0.029 0.000 1.475 173 H HN 0.812 nan 8.280 nan 0.000 0.423 174 D N -1.176 119.302 120.400 0.129 0.000 2.433 174 D HA 0.096 4.736 4.640 0.000 0.000 0.211 174 D C 0.332 176.828 176.300 0.326 0.000 1.114 174 D CA 0.065 54.223 54.000 0.263 0.000 0.837 174 D CB 0.461 41.380 40.800 0.198 0.000 0.984 174 D HN 0.393 nan 8.370 nan 0.000 0.505 175 N N 0.511 119.261 118.700 0.084 0.000 2.732 175 N HA 0.194 4.934 4.740 0.000 0.000 0.235 175 N C -1.479 173.907 175.510 -0.206 0.000 1.466 175 N CA -0.299 52.841 53.050 0.150 0.000 0.751 175 N CB 0.176 38.841 38.487 0.297 0.000 1.317 175 N HN -0.031 nan 8.380 nan 0.000 0.525 176 L N 0.425 121.185 121.223 -0.772 0.000 2.387 176 L HA 0.674 5.014 4.340 0.000 0.000 0.266 176 L C 0.129 176.839 176.870 -0.267 0.000 1.059 176 L CA -0.669 53.791 54.840 -0.634 0.000 0.801 176 L CB 1.413 42.925 42.059 -0.911 0.000 1.223 176 L HN 0.300 nan 8.230 nan 0.000 0.456 177 M N 1.041 120.550 119.600 -0.151 0.000 2.322 177 M HA 0.637 5.117 4.480 0.000 0.000 0.285 177 M C -0.892 175.209 176.300 -0.331 0.000 1.119 177 M CA -0.083 55.139 55.300 -0.130 0.000 0.953 177 M CB 1.767 34.323 32.600 -0.073 0.000 1.701 177 M HN 0.785 nan 8.290 nan 0.000 0.479 178 G N 2.262 110.603 108.800 -0.765 0.000 2.360 178 G HA2 0.483 4.443 3.960 0.000 0.000 0.276 178 G HA3 0.483 4.443 3.960 0.000 0.000 0.276 178 G C -1.447 172.855 174.900 -0.998 0.000 1.256 178 G CA 0.125 44.835 45.100 -0.650 0.000 0.890 178 G HN 0.919 nan 8.290 nan 0.000 0.486 179 T N -2.000 112.316 114.554 -0.396 0.000 2.896 179 T HA 0.754 5.104 4.350 0.000 0.000 0.297 179 T C -0.243 174.581 174.700 0.207 0.000 1.108 179 T CA -0.368 61.652 62.100 -0.132 0.000 1.004 179 T CB 1.859 70.785 68.868 0.097 0.000 1.159 179 T HN 1.526 nan 8.240 nan 0.000 0.499 180 M N 0.617 120.248 119.600 0.051 0.000 2.501 180 M HA 0.916 5.396 4.480 0.000 0.000 0.293 180 M C -1.953 174.013 176.300 -0.558 0.000 1.192 180 M CA -0.859 54.228 55.300 -0.354 0.000 0.886 180 M CB 2.246 34.484 32.600 -0.603 0.000 1.710 180 M HN 1.000 nan 8.290 nan 0.000 0.457 181 W N 1.950 122.942 121.300 -0.514 0.000 2.988 181 W HA 0.807 5.467 4.660 0.000 0.000 0.355 181 W C -2.826 173.768 176.519 0.125 0.000 1.233 181 W CA -1.139 56.058 57.345 -0.246 0.000 1.176 181 W CB 1.001 30.240 29.460 -0.368 0.000 1.477 181 W HN 0.846 nan 8.180 nan 0.000 0.582 182 L N 3.379 124.885 121.223 0.472 0.000 2.491 182 L HA 0.552 4.892 4.340 0.000 0.000 0.267 182 L C -1.889 175.126 176.870 0.242 0.000 0.971 182 L CA -0.642 54.358 54.840 0.268 0.000 0.857 182 L CB 1.310 43.492 42.059 0.205 0.000 1.226 182 L HN 0.464 nan 8.230 nan 0.000 0.408 183 N N 4.873 123.695 118.700 0.204 0.000 2.424 183 N HA 0.864 5.604 4.740 0.000 0.000 0.271 183 N C -1.023 174.588 175.510 0.169 0.000 0.985 183 N CA -0.259 52.854 53.050 0.105 0.000 0.921 183 N CB 2.106 40.594 38.487 0.002 0.000 1.149 183 N HN 0.769 nan 8.380 nan 0.000 0.492 184 A N 0.609 123.613 122.820 0.307 0.000 2.512 184 A HA 0.729 5.049 4.320 0.000 0.000 0.294 184 A C 0.687 178.509 177.584 0.397 0.000 1.054 184 A CA -0.029 52.230 52.037 0.370 0.000 0.756 184 A CB 0.621 19.835 19.000 0.357 0.000 1.293 184 A HN 0.825 nan 8.150 nan 0.000 0.395 185 G N 1.880 110.901 108.800 0.369 0.000 2.601 185 G HA2 -0.184 3.776 3.960 0.000 0.000 0.306 185 G HA3 -0.184 3.776 3.960 0.000 0.000 0.306 185 G C 1.269 176.259 174.900 0.151 0.000 1.172 185 G CA 1.324 46.564 45.100 0.234 0.000 0.966 185 G HN 2.341 nan 8.290 nan 0.000 0.542 186 S N 0.358 116.150 115.700 0.153 0.000 2.578 186 S HA 0.536 5.006 4.470 0.000 0.000 0.231 186 S C 0.301 175.121 174.600 0.367 0.000 0.994 186 S CA 1.031 59.299 58.200 0.114 0.000 0.956 186 S CB 0.879 64.106 63.200 0.044 0.000 0.870 186 S HN 0.905 nan 8.310 nan 0.000 0.494 187 E N 0.652 121.122 120.200 0.449 0.000 2.256 187 E HA 0.684 5.034 4.350 0.000 0.000 0.267 187 E C -1.534 175.240 176.600 0.290 0.000 0.892 187 E CA -0.927 55.685 56.400 0.354 0.000 0.775 187 E CB 1.503 31.332 29.700 0.215 0.000 1.207 187 E HN 0.364 nan 8.360 nan 0.000 0.420 188 I N 2.755 123.428 120.570 0.171 0.000 2.533 188 I HA 0.276 4.446 4.170 0.000 0.000 0.290 188 I C -0.742 175.432 176.117 0.096 0.000 1.056 188 I CA -0.594 60.747 61.300 0.068 0.000 1.057 188 I CB 2.103 40.087 38.000 -0.026 0.000 1.240 188 I HN 0.439 nan 8.210 nan 0.000 0.423 189 Q N 4.704 124.581 119.800 0.129 0.000 2.323 189 Q HA 0.704 5.044 4.340 0.000 0.000 0.271 189 Q C -1.593 174.542 176.000 0.225 0.000 1.048 189 Q CA -0.644 55.243 55.803 0.139 0.000 0.792 189 Q CB 3.715 32.513 28.738 0.099 0.000 1.280 189 Q HN 0.471 nan 8.270 nan 0.000 0.441 190 V N 1.114 121.081 119.914 0.088 0.000 2.808 190 V HA 0.910 5.030 4.120 0.000 0.000 0.308 190 V C -1.790 174.291 176.094 -0.022 0.000 1.099 190 V CA -0.343 61.947 62.300 -0.018 0.000 0.920 190 V CB 1.912 33.549 31.823 -0.309 0.000 1.014 190 V HN 0.847 nan 8.190 nan 0.000 0.425 191 A N 4.139 126.968 122.820 0.014 0.000 2.386 191 A HA 0.962 5.282 4.320 0.000 0.000 0.311 191 A C -0.072 177.503 177.584 -0.015 0.000 1.068 191 A CA -0.144 51.924 52.037 0.052 0.000 0.743 191 A CB 1.875 20.990 19.000 0.192 0.000 1.258 191 A HN 1.656 nan 8.150 nan 0.000 0.429 192 G N 0.718 109.409 108.800 -0.181 0.000 2.416 192 G HA2 0.662 4.622 3.960 0.000 0.000 0.324 192 G HA3 0.662 4.622 3.960 0.000 0.000 0.324 192 G C -0.728 173.708 174.900 -0.773 0.000 1.194 192 G CA -0.480 43.837 45.100 -1.304 0.000 0.922 192 G HN 1.002 nan 8.290 nan 0.000 0.467 193 F N 0.537 120.267 119.950 -0.367 0.000 2.563 193 F HA 0.794 5.321 4.527 0.000 0.000 0.316 193 F C -1.042 174.966 175.800 0.347 0.000 1.076 193 F CA -1.818 56.268 58.000 0.143 0.000 0.921 193 F CB 2.779 41.964 39.000 0.308 0.000 1.209 193 F HN 0.315 nan 8.300 nan 0.000 0.462 194 D N 1.943 122.674 120.400 0.552 0.000 2.386 194 D HA 0.202 4.842 4.640 0.000 0.000 0.247 194 D C -0.131 176.416 176.300 0.410 0.000 1.336 194 D CA -0.506 53.724 54.000 0.384 0.000 0.976 194 D CB 0.441 41.379 40.800 0.230 0.000 1.257 194 D HN 0.700 nan 8.370 nan 0.000 0.570 195 Y N 1.507 121.906 120.300 0.165 0.000 2.256 195 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 195 Y C 2.454 178.218 175.900 -0.227 0.000 1.155 195 Y CA 1.077 59.253 58.100 0.127 0.000 1.203 195 Y CB 0.255 38.790 38.460 0.126 0.000 0.980 195 Y HN 0.416 nan 8.280 nan 0.000 0.530 196 S N -1.158 114.388 115.700 -0.257 0.000 2.603 196 S HA -0.094 4.376 4.470 0.000 0.000 0.220 196 S C 1.093 175.423 174.600 -0.450 0.000 0.967 196 S CA 0.189 57.894 58.200 -0.824 0.000 0.920 196 S CB -0.616 62.374 63.200 -0.348 0.000 0.773 196 S HN 0.544 nan 8.310 nan 0.000 0.529 197 C N 1.000 120.160 119.300 -0.235 0.000 4.235 197 C HA -0.135 4.325 4.460 0.000 0.000 0.301 197 C C 1.400 176.262 174.990 -0.213 0.000 1.409 197 C CA 0.160 59.010 59.018 -0.279 0.000 2.024 197 C CB -3.002 24.381 27.740 -0.595 0.000 1.286 197 C HN 2.154 nan 8.230 nan 0.000 0.746 198 A N -0.852 121.886 122.820 -0.137 0.000 2.799 198 A HA -0.291 4.029 4.320 0.000 0.000 0.287 198 A C 1.206 178.738 177.584 -0.086 0.000 1.484 198 A CA 1.436 53.409 52.037 -0.106 0.000 0.813 198 A CB -1.797 17.141 19.000 -0.103 0.000 1.009 198 A HN 1.997 nan 8.150 nan 0.000 0.545 199 I N 0.143 120.664 120.570 -0.082 0.000 2.264 199 I HA -0.172 3.998 4.170 0.000 0.000 0.248 199 I C 1.392 177.511 176.117 0.004 0.000 1.111 199 I CA 2.506 63.792 61.300 -0.023 0.000 1.382 199 I CB -0.220 37.794 38.000 0.024 0.000 1.060 199 I HN 0.516 nan 8.210 nan 0.000 0.418 200 N N 0.530 119.231 118.700 0.002 0.000 2.204 200 N HA 0.319 5.059 4.740 0.000 0.000 0.219 200 N C 0.034 175.531 175.510 -0.021 0.000 1.151 200 N CA 0.396 53.449 53.050 0.006 0.000 0.867 200 N CB 0.354 38.857 38.487 0.026 0.000 1.043 200 N HN 0.300 nan 8.380 nan 0.000 0.516 201 A N 2.082 124.876 122.820 -0.042 0.000 2.316 201 A HA 0.456 4.776 4.320 0.000 0.000 0.284 201 A C -2.164 175.386 177.584 -0.057 0.000 1.115 201 A CA -1.263 50.736 52.037 -0.063 0.000 0.812 201 A CB 0.176 19.120 19.000 -0.094 0.000 1.064 201 A HN -0.060 nan 8.150 nan 0.000 0.489 202 P HA 0.180 nan 4.420 nan 0.000 0.263 202 P C 0.453 177.721 177.300 -0.053 0.000 1.195 202 P CA 1.457 64.526 63.100 -0.052 0.000 0.762 202 P CB 0.918 32.583 31.700 -0.058 0.000 0.799 203 A N 3.925 126.721 122.820 -0.040 0.000 2.861 203 A HA -0.302 4.018 4.320 0.000 0.000 0.261 203 A C 0.816 178.377 177.584 -0.040 0.000 1.351 203 A CA 1.214 53.230 52.037 -0.036 0.000 0.904 203 A CB -2.969 16.009 19.000 -0.037 0.000 1.076 203 A HN 0.711 nan 8.150 nan 0.000 0.729 204 N N -2.187 116.485 118.700 -0.046 0.000 2.721 204 N HA -0.185 4.555 4.740 0.000 0.000 0.249 204 N C -0.370 175.100 175.510 -0.066 0.000 1.072 204 N CA 1.392 54.409 53.050 -0.054 0.000 0.710 204 N CB -1.079 37.383 38.487 -0.043 0.000 0.993 204 N HN 0.857 nan 8.380 nan 0.000 0.547 205 I N -0.116 120.406 120.570 -0.079 0.000 2.533 205 I HA 0.257 4.427 4.170 0.000 0.000 0.290 205 I C -0.232 175.792 176.117 -0.155 0.000 1.056 205 I CA -0.803 60.441 61.300 -0.092 0.000 1.057 205 I CB 1.976 39.932 38.000 -0.073 0.000 1.240 205 I HN -0.062 nan 8.210 nan 0.000 0.423 206 Q N 5.027 124.700 119.800 -0.212 0.000 2.322 206 Q HA 0.364 4.704 4.340 0.000 0.000 0.265 206 Q C -0.826 174.801 176.000 -0.621 0.000 0.985 206 Q CA -0.568 54.989 55.803 -0.411 0.000 0.849 206 Q CB 1.690 30.162 28.738 -0.444 0.000 1.274 206 Q HN 0.501 nan 8.270 nan 0.000 0.449 207 Q N 3.079 122.509 119.800 -0.616 0.000 2.259 207 Q HA 0.566 4.906 4.340 0.000 0.000 0.249 207 Q C -1.578 173.877 176.000 -0.909 0.000 0.914 207 Q CA 0.152 55.610 55.803 -0.574 0.000 0.904 207 Q CB 0.606 29.142 28.738 -0.337 0.000 1.213 207 Q HN 0.632 nan 8.270 nan 0.000 0.428 208 F N 0.870 120.526 119.950 -0.491 0.000 2.620 208 F HA 0.593 5.120 4.527 0.000 0.000 0.320 208 F C -0.226 175.179 175.800 -0.658 0.000 1.069 208 F CA -0.863 56.720 58.000 -0.695 0.000 0.953 208 F CB 2.308 40.578 39.000 -1.217 0.000 1.322 208 F HN 0.556 nan 8.300 nan 0.000 0.479 209 E N 0.517 120.596 120.200 -0.203 0.000 2.363 209 E HA 0.309 4.659 4.350 0.000 0.000 0.281 209 E C -2.223 174.432 176.600 0.092 0.000 0.953 209 E CA -0.753 55.608 56.400 -0.064 0.000 0.778 209 E CB 1.964 31.615 29.700 -0.082 0.000 1.220 209 E HN 0.726 nan 8.360 nan 0.000 0.431 210 H N 3.605 122.690 119.070 0.025 0.000 2.840 210 H HA 0.506 5.062 4.556 0.000 0.000 0.340 210 H C -1.529 173.725 175.328 -0.124 0.000 1.004 210 H CA -0.324 55.683 56.048 -0.067 0.000 1.288 210 H CB 0.825 30.600 29.762 0.022 0.000 1.607 210 H HN 0.429 nan 8.280 nan 0.000 0.522 211 I N 5.488 125.728 120.570 -0.550 0.000 2.433 211 I HA 0.414 4.584 4.170 0.000 0.000 0.292 211 I C -0.734 175.037 176.117 -0.576 0.000 1.001 211 I CA -0.985 60.056 61.300 -0.431 0.000 1.119 211 I CB 1.961 39.805 38.000 -0.260 0.000 1.289 211 I HN 0.298 nan 8.210 nan 0.000 0.438 212 V N 5.768 125.451 119.914 -0.386 0.000 2.483 212 V HA 0.338 4.458 4.120 0.000 0.000 0.297 212 V C -0.498 175.555 176.094 -0.068 0.000 1.027 212 V CA -0.698 61.418 62.300 -0.306 0.000 0.855 212 V CB 1.635 33.223 31.823 -0.392 0.000 0.995 212 V HN 0.665 nan 8.190 nan 0.000 0.424 213 Q N 4.746 124.528 119.800 -0.031 0.000 2.340 213 Q HA 0.564 4.904 4.340 0.000 0.000 0.259 213 Q C -0.812 175.262 176.000 0.123 0.000 0.964 213 Q CA -0.448 55.383 55.803 0.047 0.000 0.900 213 Q CB 1.917 30.655 28.738 0.001 0.000 1.228 213 Q HN 0.607 nan 8.270 nan 0.000 0.449 214 L N 2.297 123.623 121.223 0.171 0.000 2.417 214 L HA 0.232 4.572 4.340 0.000 0.000 0.268 214 L C 1.379 178.292 176.870 0.072 0.000 1.158 214 L CA -0.445 54.488 54.840 0.155 0.000 0.819 214 L CB 0.372 42.487 42.059 0.094 0.000 1.112 214 L HN 0.570 nan 8.230 nan 0.000 0.458 215 R N 1.138 121.676 120.500 0.063 0.000 2.240 215 R HA 0.154 4.494 4.340 0.000 0.000 0.203 215 R C 0.159 176.483 176.300 0.040 0.000 1.011 215 R CA 0.386 56.521 56.100 0.057 0.000 1.007 215 R CB -0.106 30.247 30.300 0.088 0.000 0.911 215 R HN 0.528 nan 8.270 nan 0.000 0.468 216 R N -0.168 120.338 120.500 0.009 0.000 2.740 216 R HA 0.345 4.685 4.340 0.000 0.000 0.273 216 R C -0.842 175.394 176.300 -0.107 0.000 0.998 216 R CA -1.015 55.065 56.100 -0.034 0.000 0.900 216 R CB 1.938 32.236 30.300 -0.003 0.000 1.223 216 R HN -0.213 nan 8.270 nan 0.000 0.466 217 V N 3.398 123.236 119.914 -0.126 0.000 2.715 217 V HA 0.239 4.359 4.120 0.000 0.000 0.299 217 V C 0.463 176.390 176.094 -0.279 0.000 1.054 217 V CA -0.061 62.115 62.300 -0.207 0.000 1.077 217 V CB 0.805 32.551 31.823 -0.129 0.000 0.972 217 V HN 0.400 nan 8.190 nan 0.000 0.484 218 L N 4.611 125.522 121.223 -0.520 0.000 2.322 218 L HA 0.542 4.882 4.340 0.000 0.000 0.281 218 L C 0.091 176.760 176.870 -0.335 0.000 1.014 218 L CA -0.202 54.372 54.840 -0.443 0.000 0.815 218 L CB 2.074 43.808 42.059 -0.542 0.000 1.247 218 L HN 0.629 nan 8.230 nan 0.000 0.421 219 T N -0.351 114.135 114.554 -0.114 0.000 2.950 219 T HA 0.286 4.636 4.350 0.000 0.000 0.288 219 T C 0.275 175.013 174.700 0.063 0.000 1.035 219 T CA -0.341 61.763 62.100 0.007 0.000 1.028 219 T CB 1.641 70.521 68.868 0.019 0.000 1.109 219 T HN 0.711 nan 8.240 nan 0.000 0.514 220 T N 0.704 115.309 114.554 0.085 0.000 4.096 220 T HA -0.159 4.191 4.350 0.000 0.000 0.343 220 T C 0.181 174.937 174.700 0.093 0.000 0.756 220 T CA 0.522 62.670 62.100 0.079 0.000 1.914 220 T CB -1.559 67.351 68.868 0.072 0.000 1.873 220 T HN 0.984 nan 8.240 nan 0.000 0.850 221 A N 1.003 123.897 122.820 0.123 0.000 2.362 221 A HA 0.554 4.874 4.320 0.000 0.000 0.276 221 A C 0.708 178.318 177.584 0.043 0.000 1.153 221 A CA -0.073 52.041 52.037 0.128 0.000 0.813 221 A CB 0.463 19.627 19.000 0.273 0.000 1.081 221 A HN 0.370 nan 8.150 nan 0.000 0.507 222 T N 3.711 118.299 114.554 0.056 0.000 2.749 222 T HA 0.544 4.894 4.350 0.000 0.000 0.287 222 T C -0.208 174.513 174.700 0.036 0.000 0.970 222 T CA 0.280 62.396 62.100 0.026 0.000 0.980 222 T CB -0.030 68.866 68.868 0.047 0.000 0.924 222 T HN 0.450 nan 8.240 nan 0.000 0.456 223 I N 2.288 122.852 120.570 -0.010 0.000 2.608 223 I HA 0.349 4.519 4.170 0.000 0.000 0.295 223 I C 0.128 176.260 176.117 0.025 0.000 1.049 223 I CA -0.807 60.509 61.300 0.027 0.000 1.063 223 I CB 2.427 40.433 38.000 0.010 0.000 1.248 223 I HN 0.439 nan 8.210 nan 0.000 0.424 224 T N 6.499 121.095 114.554 0.069 0.000 2.767 224 T HA 0.451 4.801 4.350 0.000 0.000 0.284 224 T C -0.634 174.123 174.700 0.096 0.000 0.973 224 T CA -0.358 61.783 62.100 0.069 0.000 0.996 224 T CB 0.950 69.863 68.868 0.075 0.000 0.927 224 T HN 0.225 nan 8.240 nan 0.000 0.456 225 L N 5.540 126.828 121.223 0.108 0.000 2.356 225 L HA 0.661 5.001 4.340 0.000 0.000 0.277 225 L C -1.535 175.479 176.870 0.240 0.000 0.996 225 L CA -0.744 54.197 54.840 0.169 0.000 0.822 225 L CB 1.234 43.392 42.059 0.165 0.000 1.256 225 L HN 0.628 nan 8.230 nan 0.000 0.413 226 L N 6.240 127.557 121.223 0.156 0.000 2.388 226 L HA 0.639 4.979 4.340 0.000 0.000 0.264 226 L C -2.371 174.364 176.870 -0.225 0.000 0.998 226 L CA -1.720 53.116 54.840 -0.007 0.000 0.817 226 L CB 2.849 44.887 42.059 -0.035 0.000 1.338 226 L HN 0.455 nan 8.230 nan 0.000 0.414 227 P HA 0.245 nan 4.420 nan 0.000 0.276 227 P C -1.389 175.726 177.300 -0.308 0.000 1.244 227 P CA 0.023 62.731 63.100 -0.652 0.000 0.801 227 P CB 0.841 31.929 31.700 -1.019 0.000 1.006 228 D N -1.691 118.581 120.400 -0.213 0.000 10.699 228 D HA -0.060 4.580 4.640 0.000 0.000 0.332 228 D C -0.850 175.398 176.300 -0.086 0.000 3.140 228 D CA 0.642 54.569 54.000 -0.121 0.000 2.729 228 D CB -1.170 39.572 40.800 -0.098 0.000 1.225 228 D HN 0.526 nan 8.370 nan 0.000 0.945 229 A N 2.067 124.866 122.820 -0.035 0.000 2.536 229 A HA 0.463 4.783 4.320 0.000 0.000 0.329 229 A C 1.139 178.697 177.584 -0.044 0.000 1.321 229 A CA -0.474 51.559 52.037 -0.007 0.000 0.804 229 A CB 0.423 19.507 19.000 0.141 0.000 1.126 229 A HN 0.426 nan 8.150 nan 0.000 0.480 230 E N 1.099 121.263 120.200 -0.060 0.000 2.130 230 E HA -0.249 4.101 4.350 0.000 0.000 0.196 230 E C 1.908 178.463 176.600 -0.076 0.000 0.998 230 E CA 1.435 57.817 56.400 -0.031 0.000 0.806 230 E CB 0.001 29.702 29.700 0.001 0.000 0.738 230 E HN 0.769 nan 8.360 nan 0.000 0.459 231 R N 0.291 120.633 120.500 -0.263 0.000 2.159 231 R HA -0.119 4.221 4.340 0.000 0.000 0.237 231 R C 0.598 176.291 176.300 -1.012 0.000 1.131 231 R CA 1.094 56.878 56.100 -0.527 0.000 0.982 231 R CB 0.017 29.812 30.300 -0.841 0.000 0.868 231 R HN 0.138 nan 8.270 nan 0.000 0.453 232 F N -0.870 118.925 119.950 -0.259 0.000 2.855 232 F HA 0.296 4.823 4.527 0.000 0.000 0.317 232 F C 0.666 176.329 175.800 -0.229 0.000 1.169 232 F CA -0.576 57.257 58.000 -0.278 0.000 1.299 232 F CB 1.374 40.353 39.000 -0.034 0.000 0.962 232 F HN -0.102 nan 8.300 nan 0.000 0.506 233 S N 0.063 115.606 115.700 -0.262 0.000 2.578 233 S HA 0.221 4.691 4.470 0.000 0.000 0.231 233 S C -0.134 174.404 174.600 -0.103 0.000 0.994 233 S CA -0.245 57.886 58.200 -0.115 0.000 0.956 233 S CB -0.143 63.055 63.200 -0.004 0.000 0.870 233 S HN 0.325 nan 8.310 nan 0.000 0.494 234 F N 0.146 120.054 119.950 -0.071 0.000 2.598 234 F HA 0.790 5.317 4.527 0.000 0.000 0.327 234 F C -3.342 172.368 175.800 -0.151 0.000 1.057 234 F CA -3.685 54.252 58.000 -0.105 0.000 0.957 234 F CB -0.482 38.482 39.000 -0.060 0.000 1.278 234 F HN -0.312 nan 8.300 nan 0.000 0.484 235 P HA 0.278 nan 4.420 nan 0.000 0.267 235 P C -1.079 176.321 177.300 0.167 0.000 1.205 235 P CA 0.006 63.116 63.100 0.017 0.000 0.765 235 P CB 0.512 32.285 31.700 0.121 0.000 0.828 236 R N 1.462 122.017 120.500 0.091 0.000 2.740 236 R HA 0.638 4.978 4.340 0.000 0.000 0.273 236 R C -1.451 174.888 176.300 0.065 0.000 0.998 236 R CA -1.108 55.049 56.100 0.096 0.000 0.900 236 R CB 2.084 32.394 30.300 0.016 0.000 1.223 236 R HN 0.135 nan 8.270 nan 0.000 0.466 237 V N 4.074 123.983 119.914 -0.008 0.000 2.378 237 V HA 0.479 4.599 4.120 0.000 0.000 0.288 237 V C -0.316 175.611 176.094 -0.278 0.000 1.016 237 V CA -0.450 61.798 62.300 -0.088 0.000 0.840 237 V CB 1.360 33.175 31.823 -0.012 0.000 0.994 237 V HN 0.533 nan 8.190 nan 0.000 0.431 238 I N 4.611 124.811 120.570 -0.617 0.000 2.693 238 I HA 0.483 4.653 4.170 0.000 0.000 0.303 238 I C -0.131 175.673 176.117 -0.521 0.000 1.025 238 I CA -0.913 59.939 61.300 -0.747 0.000 1.086 238 I CB 2.248 39.353 38.000 -1.492 0.000 1.268 238 I HN 0.694 nan 8.210 nan 0.000 0.440 239 N N 2.744 121.355 118.700 -0.148 0.000 2.525 239 N HA 0.119 4.859 4.740 0.000 0.000 0.271 239 N C -0.366 175.351 175.510 0.344 0.000 1.194 239 N CA -0.519 52.575 53.050 0.072 0.000 0.964 239 N CB 0.830 39.378 38.487 0.101 0.000 1.126 239 N HN 0.642 nan 8.380 nan 0.000 0.452 240 S N 0.204 116.108 115.700 0.340 0.000 2.589 240 S HA 0.389 4.859 4.470 0.000 0.000 0.265 240 S C 1.451 176.313 174.600 0.437 0.000 1.342 240 S CA -0.328 58.120 58.200 0.412 0.000 1.005 240 S CB 0.519 63.821 63.200 0.169 0.000 0.909 240 S HN 0.853 nan 8.310 nan 0.000 0.555 241 A N 1.340 124.422 122.820 0.437 0.000 1.948 241 A HA -0.181 4.139 4.320 0.000 0.000 0.220 241 A C 1.722 179.372 177.584 0.110 0.000 1.177 241 A CA 1.886 54.040 52.037 0.195 0.000 0.636 241 A CB -1.115 17.953 19.000 0.113 0.000 0.815 241 A HN 0.981 nan 8.150 nan 0.000 0.449 242 D N -2.247 118.228 120.400 0.125 0.000 2.340 242 D HA 0.252 4.892 4.640 0.000 0.000 0.220 242 D C 1.215 177.565 176.300 0.083 0.000 1.039 242 D CA 0.945 54.995 54.000 0.085 0.000 0.866 242 D CB -0.728 40.118 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 0.650 45.805 45.100 0.092 0.000 0.644 243 G HN 0.795 nan 8.290 nan 0.000 0.537 244 A N -1.561 121.309 122.820 0.082 0.000 2.067 244 A HA 0.548 4.868 4.320 0.000 0.000 0.217 244 A C 1.365 178.989 177.584 0.067 0.000 1.156 244 A CA 2.535 54.614 52.037 0.070 0.000 0.683 244 A CB 0.104 19.147 19.000 0.071 0.000 0.808 244 A HN 1.448 nan 8.150 nan 0.000 0.455 245 T N -2.371 112.227 114.554 0.073 0.000 2.648 245 T HA 0.522 4.872 4.350 0.000 0.000 0.304 245 T C -1.266 173.462 174.700 0.048 0.000 1.312 245 T CA 0.275 62.408 62.100 0.056 0.000 1.023 245 T CB 1.216 70.121 68.868 0.062 0.000 1.612 245 T HN 0.468 nan 8.240 nan 0.000 0.487 246 T N 0.594 115.165 114.554 0.029 0.000 2.893 246 T HA 0.752 5.102 4.350 0.000 0.000 0.293 246 T C -0.885 173.844 174.700 0.048 0.000 1.027 246 T CA -0.897 61.206 62.100 0.005 0.000 0.988 246 T CB 1.197 70.046 68.868 -0.031 0.000 1.043 246 T HN 0.749 nan 8.240 nan 0.000 0.461 247 W N 1.799 122.995 121.300 -0.173 0.000 2.655 247 W HA 0.695 5.355 4.660 0.000 0.000 0.358 247 W C -1.730 174.852 176.519 0.105 0.000 1.100 247 W CA -1.799 55.491 57.345 -0.091 0.000 1.195 247 W CB 0.550 29.867 29.460 -0.239 0.000 1.403 247 W HN 0.667 nan 8.180 nan 0.000 0.589 248 Y N 2.564 123.040 120.300 0.293 0.000 2.341 248 Y HA 0.528 5.078 4.550 0.000 0.000 0.337 248 Y C -1.766 174.389 175.900 0.425 0.000 1.014 248 Y CA -2.669 55.558 58.100 0.212 0.000 1.111 248 Y CB 0.975 39.554 38.460 0.197 0.000 1.194 248 Y HN 0.258 nan 8.280 nan 0.000 0.462 249 F N 7.084 126.829 119.950 -0.343 0.000 2.427 249 F HA 0.423 4.950 4.527 0.000 0.000 0.348 249 F C -1.058 174.364 175.800 -0.631 0.000 1.125 249 F CA -1.295 56.511 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 7.718 125.941 118.700 -0.796 0.000 2.844 250 N HA 0.418 5.158 4.740 0.000 0.000 0.268 250 N C -3.083 171.929 175.510 -0.830 0.000 1.574 250 N CA -2.251 50.234 53.050 -0.941 0.000 0.838 250 N CB 0.940 38.792 38.487 -1.058 0.000 1.177 250 N HN 0.122 nan 8.380 nan 0.000 0.495 251 P HA 0.083 nan 4.420 nan 0.000 0.271 251 P C -0.856 176.285 177.300 -0.264 0.000 1.218 251 P CA -0.290 62.429 63.100 -0.636 0.000 0.780 251 P CB 1.436 32.709 31.700 -0.712 0.000 0.901 252 V N 4.237 124.100 119.914 -0.084 0.000 2.577 252 V HA 0.397 4.517 4.120 0.000 0.000 0.303 252 V C -0.935 175.206 176.094 0.078 0.000 1.042 252 V CA -0.950 61.365 62.300 0.024 0.000 0.872 252 V CB 1.336 33.215 31.823 0.093 0.000 0.998 252 V HN 0.241 nan 8.190 nan 0.000 0.423 253 I N 7.266 127.869 120.570 0.055 0.000 2.385 253 I HA 0.503 4.673 4.170 0.000 0.000 0.294 253 I C -0.233 175.927 176.117 0.073 0.000 0.988 253 I CA -0.322 61.016 61.300 0.063 0.000 1.265 253 I CB 1.340 39.359 38.000 0.031 0.000 1.388 253 I HN 0.461 nan 8.210 nan 0.000 0.480 254 L N 5.457 126.727 121.223 0.079 0.000 2.323 254 L HA 0.532 4.872 4.340 0.000 0.000 0.265 254 L C 0.190 177.096 176.870 0.059 0.000 1.012 254 L CA -0.784 54.098 54.840 0.070 0.000 0.820 254 L CB 1.289 43.390 42.059 0.069 0.000 1.334 254 L HN 0.550 nan 8.230 nan 0.000 0.427 255 R N 1.062 121.593 120.500 0.051 0.000 2.491 255 R HA 0.369 4.709 4.340 0.000 0.000 0.283 255 R C -2.442 173.914 176.300 0.094 0.000 1.072 255 R CA -1.258 54.868 56.100 0.044 0.000 1.048 255 R CB -0.478 29.848 30.300 0.044 0.000 0.983 255 R HN 0.299 nan 8.270 nan 0.000 0.450 256 P HA -0.003 nan 4.420 nan 0.000 0.271 256 P C -1.172 176.265 177.300 0.228 0.000 1.220 256 P CA -0.196 63.027 63.100 0.206 0.000 0.768 256 P CB 0.814 32.615 31.700 0.169 0.000 0.848 257 N N 3.390 122.226 118.700 0.226 0.000 2.473 257 N HA 0.123 4.863 4.740 0.000 0.000 0.291 257 N C 0.025 175.638 175.510 0.172 0.000 1.083 257 N CA -0.262 52.890 53.050 0.171 0.000 0.951 257 N CB 0.042 38.600 38.487 0.119 0.000 1.164 257 N HN 0.217 nan 8.380 nan 0.000 0.480 258 N N 0.984 119.763 118.700 0.132 0.000 2.725 258 N HA -0.160 4.580 4.740 0.000 0.000 0.251 258 N C -1.134 174.456 175.510 0.132 0.000 1.031 258 N CA 0.409 53.520 53.050 0.101 0.000 0.720 258 N CB -1.254 37.270 38.487 0.063 0.000 0.930 258 N HN 0.288 nan 8.380 nan 0.000 0.543 259 V N 0.592 120.606 119.914 0.166 0.000 2.585 259 V HA 0.034 4.154 4.120 0.000 0.000 0.296 259 V C 0.855 177.005 176.094 0.093 0.000 1.035 259 V CA 0.552 62.965 62.300 0.189 0.000 1.084 259 V CB 0.914 32.876 31.823 0.232 0.000 0.953 259 V HN 0.162 nan 8.190 nan 0.000 0.483 260 E N 3.533 123.797 120.200 0.106 0.000 2.274 260 E HA 0.461 4.811 4.350 0.000 0.000 0.269 260 E C -1.562 175.063 176.600 0.041 0.000 0.891 260 E CA -0.540 55.892 56.400 0.054 0.000 0.784 260 E CB 2.470 32.188 29.700 0.030 0.000 1.225 260 E HN 0.423 nan 8.360 nan 0.000 0.412 261 V N 3.104 123.035 119.914 0.027 0.000 2.398 261 V HA 0.302 4.422 4.120 0.000 0.000 0.286 261 V C -0.266 175.741 176.094 -0.145 0.000 1.026 261 V CA -0.551 61.704 62.300 -0.075 0.000 0.868 261 V CB 1.569 33.369 31.823 -0.039 0.000 0.982 261 V HN 0.626 nan 8.190 nan 0.000 0.443 262 E N 3.916 123.941 120.200 -0.291 0.000 2.210 262 E HA 0.533 4.883 4.350 0.000 0.000 0.266 262 E C -1.641 174.691 176.600 -0.447 0.000 0.883 262 E CA -0.493 55.767 56.400 -0.234 0.000 0.761 262 E CB 2.336 31.967 29.700 -0.116 0.000 1.156 262 E HN 0.531 nan 8.360 nan 0.000 0.412 263 F N 3.026 122.944 119.950 -0.052 0.000 2.361 263 F HA 0.330 4.857 4.527 0.000 0.000 0.364 263 F C -0.468 175.365 175.800 0.055 0.000 1.117 263 F CA -0.731 57.218 58.000 -0.084 0.000 1.071 263 F CB 0.535 39.370 39.000 -0.275 0.000 1.188 263 F HN 0.172 nan 8.300 nan 0.000 0.464 264 L N 4.100 125.453 121.223 0.217 0.000 2.334 264 L HA 0.659 4.999 4.340 0.000 0.000 0.270 264 L C -0.970 176.029 176.870 0.215 0.000 1.018 264 L CA -0.889 54.053 54.840 0.169 0.000 0.811 264 L CB 1.642 43.749 42.059 0.080 0.000 1.271 264 L HN 0.429 nan 8.230 nan 0.000 0.443 265 L N 2.804 124.113 121.223 0.144 0.000 2.404 265 L HA 0.536 4.876 4.340 0.000 0.000 0.272 265 L C -0.440 176.469 176.870 0.064 0.000 0.980 265 L CA -0.030 54.878 54.840 0.113 0.000 0.836 265 L CB 0.970 43.094 42.059 0.108 0.000 1.238 265 L HN 0.604 nan 8.230 nan 0.000 0.408 266 N N 4.247 122.975 118.700 0.047 0.000 2.727 266 N HA -0.221 4.519 4.740 0.000 0.000 0.249 266 N C 0.989 176.512 175.510 0.021 0.000 1.048 266 N CA 1.339 54.404 53.050 0.025 0.000 0.714 266 N CB -1.248 37.249 38.487 0.017 0.000 0.959 266 N HN 1.297 nan 8.380 nan 0.000 0.544 267 G N -1.700 107.115 108.800 0.025 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 -0.142 174.768 174.900 0.016 0.000 0.988 267 G CA 0.495 45.603 45.100 0.013 0.000 0.625 267 G HN 0.439 nan 8.290 nan 0.000 0.527 268 Q N 0.187 120.003 119.800 0.027 0.000 2.241 268 Q HA 0.588 4.928 4.340 0.000 0.000 0.254 268 Q C 0.631 176.655 176.000 0.041 0.000 0.917 268 Q CA -0.621 55.198 55.803 0.026 0.000 0.919 268 Q CB 1.552 30.306 28.738 0.027 0.000 1.237 268 Q HN 0.496 nan 8.270 nan 0.000 0.434 269 I N 3.531 124.116 120.570 0.026 0.000 2.517 269 I HA -0.074 4.096 4.170 0.000 0.000 0.285 269 I C 1.044 177.186 176.117 0.043 0.000 1.106 269 I CA -0.026 61.292 61.300 0.030 0.000 1.402 269 I CB 0.447 38.446 38.000 -0.001 0.000 1.399 269 I HN 0.509 nan 8.210 nan 0.000 0.535 270 I N 4.952 125.572 120.570 0.085 0.000 2.810 270 I HA 0.110 4.280 4.170 0.000 0.000 0.262 270 I C 0.430 176.580 176.117 0.054 0.000 1.131 270 I CA 0.667 62.018 61.300 0.084 0.000 1.453 270 I CB -0.611 37.474 38.000 0.141 0.000 1.161 270 I HN 0.551 nan 8.210 nan 0.000 0.444 271 N N -0.437 118.317 118.700 0.090 0.000 2.235 271 N HA 0.435 5.175 4.740 0.000 0.000 0.293 271 N C -0.717 174.772 175.510 -0.035 0.000 1.083 271 N CA -0.199 52.846 53.050 -0.009 0.000 0.801 271 N CB 2.650 41.184 38.487 0.078 0.000 1.559 271 N HN -0.123 nan 8.380 nan 0.000 0.472 272 T N 1.009 115.368 114.554 -0.326 0.000 2.952 272 T HA 0.553 4.903 4.350 0.000 0.000 0.305 272 T C -1.997 172.380 174.700 -0.539 0.000 1.064 272 T CA -0.374 61.571 62.100 -0.258 0.000 1.008 272 T CB 0.372 69.159 68.868 -0.135 0.000 1.078 272 T HN 0.363 nan 8.240 nan 0.000 0.459 273 Y N 2.470 122.793 120.300 0.038 0.000 2.373 273 Y HA 0.540 5.090 4.550 0.000 0.000 0.336 273 Y C -0.057 175.816 175.900 -0.046 0.000 0.979 273 Y CA -1.020 57.081 58.100 0.001 0.000 1.080 273 Y CB 2.287 40.763 38.460 0.026 0.000 1.190 273 Y HN 0.455 nan 8.280 nan 0.000 0.446 274 Q N 2.308 122.147 119.800 0.065 0.000 2.372 274 Q HA 0.614 4.954 4.340 0.000 0.000 0.259 274 Q C 0.124 176.080 176.000 -0.074 0.000 0.993 274 Q CA 0.109 55.910 55.803 -0.002 0.000 0.854 274 Q CB 1.530 30.264 28.738 -0.006 0.000 1.231 274 Q HN 0.821 nan 8.270 nan 0.000 0.462 275 A N 3.150 125.870 122.820 -0.168 0.000 2.783 275 A HA -0.279 4.041 4.320 0.000 0.000 0.292 275 A C 0.115 177.299 177.584 -0.667 0.000 1.495 275 A CA 1.324 53.114 52.037 -0.411 0.000 0.787 275 A CB -1.364 17.549 19.000 -0.144 0.000 1.017 275 A HN 0.592 nan 8.150 nan 0.000 0.516 276 R N -0.343 119.822 120.500 -0.558 0.000 2.215 276 R HA 0.620 4.960 4.340 0.000 0.000 0.337 276 R C -0.679 175.316 176.300 -0.508 0.000 1.010 276 R CA -0.447 55.407 56.100 -0.410 0.000 0.871 276 R CB 0.185 30.410 30.300 -0.125 0.000 1.134 276 R HN 0.318 nan 8.270 nan 0.000 0.477 277 F N 3.104 123.060 119.950 0.010 0.000 2.397 277 F HA 0.661 5.188 4.527 0.000 0.000 0.331 277 F C 1.419 177.210 175.800 -0.016 0.000 1.090 277 F CA 0.502 58.500 58.000 -0.003 0.000 1.065 277 F CB 2.043 41.047 39.000 0.007 0.000 1.184 277 F HN 0.799 nan 8.300 nan 0.000 0.499 278 G N 0.928 109.828 108.800 0.167 0.000 2.358 278 G HA2 -0.078 3.882 3.960 0.000 0.000 0.198 278 G HA3 -0.078 3.882 3.960 0.000 0.000 0.198 278 G C -1.054 173.859 174.900 0.021 0.000 1.220 278 G CA -0.919 44.227 45.100 0.077 0.000 1.187 278 G HN 0.615 nan 8.290 nan 0.000 0.544 279 T N 1.873 116.420 114.554 -0.013 0.000 2.744 279 T HA 0.614 4.964 4.350 0.000 0.000 0.291 279 T C 0.419 175.044 174.700 -0.125 0.000 0.957 279 T CA 0.483 62.557 62.100 -0.044 0.000 1.002 279 T CB 0.461 69.319 68.868 -0.016 0.000 0.919 279 T HN 1.078 nan 8.240 nan 0.000 0.468 280 I N 0.325 120.773 120.570 -0.204 0.000 2.828 280 I HA 0.662 4.832 4.170 0.000 0.000 0.302 280 I C -1.241 174.706 176.117 -0.283 0.000 1.101 280 I CA -1.490 59.566 61.300 -0.406 0.000 1.031 280 I CB 1.884 39.335 38.000 -0.915 0.000 1.231 280 I HN 0.270 nan 8.210 nan 0.000 0.427 281 I N 3.604 124.054 120.570 -0.201 0.000 2.377 281 I HA 0.558 4.728 4.170 0.000 0.000 0.293 281 I C 0.266 176.297 176.117 -0.143 0.000 0.987 281 I CA -0.617 60.619 61.300 -0.107 0.000 1.185 281 I CB 1.462 39.459 38.000 -0.005 0.000 1.341 281 I HN 0.815 nan 8.210 nan 0.000 0.455 282 A N 6.970 129.602 122.820 -0.312 0.000 2.293 282 A HA 0.489 4.809 4.320 0.000 0.000 0.312 282 A C 1.005 178.573 177.584 -0.026 0.000 1.309 282 A CA -0.731 51.006 52.037 -0.499 0.000 0.839 282 A CB 0.472 18.576 19.000 -1.492 0.000 1.155 282 A HN 0.816 nan 8.150 nan 0.000 0.501 283 R N 1.818 122.352 120.500 0.057 0.000 2.240 283 R HA 0.126 4.466 4.340 0.000 0.000 0.203 283 R C 0.139 176.530 176.300 0.153 0.000 1.011 283 R CA 1.183 57.345 56.100 0.103 0.000 1.007 283 R CB 0.141 30.483 30.300 0.069 0.000 0.911 283 R HN 0.636 nan 8.270 nan 0.000 0.468 284 N N -0.071 118.781 118.700 0.254 0.000 3.063 284 N HA 0.185 4.925 4.740 0.000 0.000 0.242 284 N C -1.832 173.866 175.510 0.313 0.000 1.146 284 N CA -0.762 52.399 53.050 0.184 0.000 0.974 284 N CB 0.955 39.504 38.487 0.103 0.000 1.584 284 N HN 0.178 nan 8.380 nan 0.000 0.636 285 F N 1.470 121.472 119.950 0.088 0.000 2.678 285 F HA 0.503 5.030 4.527 0.000 0.000 0.308 285 F C -0.878 174.992 175.800 0.117 0.000 1.118 285 F CA -0.827 57.254 58.000 0.135 0.000 0.959 285 F CB 1.052 40.209 39.000 0.261 0.000 1.305 285 F HN 0.144 nan 8.300 nan 0.000 0.443 286 D N -1.106 119.381 120.400 0.146 0.000 2.500 286 D HA 0.285 4.925 4.640 0.000 0.000 0.217 286 D C -0.308 176.105 176.300 0.189 0.000 1.159 286 D CA -0.042 53.990 54.000 0.054 0.000 0.828 286 D CB 0.904 41.719 40.800 0.024 0.000 1.039 286 D HN 0.527 nan 8.370 nan 0.000 0.512 287 T N 0.322 115.085 114.554 0.349 0.000 2.982 287 T HA 0.526 4.876 4.350 0.000 0.000 0.321 287 T C -0.837 174.019 174.700 0.260 0.000 1.229 287 T CA -0.573 61.678 62.100 0.252 0.000 1.044 287 T CB 1.945 70.877 68.868 0.107 0.000 1.184 287 T HN -0.004 nan 8.240 nan 0.000 0.477 288 I N 2.180 122.813 120.570 0.104 0.000 2.465 288 I HA 0.581 4.751 4.170 0.000 0.000 0.291 288 I C -0.068 175.938 176.117 -0.185 0.000 1.014 288 I CA -0.882 60.333 61.300 -0.141 0.000 1.093 288 I CB 2.026 39.966 38.000 -0.101 0.000 1.267 288 I HN 0.268 nan 8.210 nan 0.000 0.431 289 R N 6.554 126.908 120.500 -0.243 0.000 2.476 289 R HA 0.612 4.952 4.340 0.000 0.000 0.305 289 R C -2.069 174.159 176.300 -0.120 0.000 0.965 289 R CA -0.738 55.267 56.100 -0.157 0.000 0.867 289 R CB 1.349 31.577 30.300 -0.120 0.000 1.176 289 R HN 0.495 nan 8.270 nan 0.000 0.447 290 L N 2.896 124.116 121.223 -0.005 0.000 2.287 290 L HA 0.440 4.780 4.340 0.000 0.000 0.287 290 L C -0.398 176.633 176.870 0.269 0.000 1.022 290 L CA -0.196 54.721 54.840 0.127 0.000 0.814 290 L CB 1.986 44.157 42.059 0.187 0.000 1.217 290 L HN 0.508 nan 8.230 nan 0.000 0.420 291 S N 3.640 119.485 115.700 0.242 0.000 2.482 291 S HA 0.897 5.367 4.470 0.000 0.000 0.303 291 S C -0.764 174.040 174.600 0.340 0.000 1.091 291 S CA -0.555 57.751 58.200 0.176 0.000 1.057 291 S CB 1.145 64.371 63.200 0.043 0.000 1.031 291 S HN 0.433 nan 8.310 nan 0.000 0.485 292 F N -0.119 119.904 119.950 0.122 0.000 2.693 292 F HA 0.724 5.251 4.527 0.000 0.000 0.309 292 F C -1.055 174.870 175.800 0.208 0.000 1.129 292 F CA -1.208 56.885 58.000 0.154 0.000 0.948 292 F CB 1.158 40.258 39.000 0.168 0.000 1.315 292 F HN 0.365 nan 8.300 nan 0.000 0.447 293 Q N 1.460 121.423 119.800 0.271 0.000 2.451 293 Q HA 0.680 5.020 4.340 0.000 0.000 0.281 293 Q C -1.938 174.225 176.000 0.273 0.000 1.099 293 Q CA -1.345 54.549 55.803 0.153 0.000 0.806 293 Q CB 3.353 32.111 28.738 0.032 0.000 1.419 293 Q HN 0.758 nan 8.270 nan 0.000 0.427 294 L N 1.518 122.872 121.223 0.218 0.000 2.305 294 L HA 0.596 4.936 4.340 0.000 0.000 0.284 294 L C -1.348 175.555 176.870 0.056 0.000 1.013 294 L CA -0.147 54.817 54.840 0.207 0.000 0.819 294 L CB 1.350 43.595 42.059 0.310 0.000 1.227 294 L HN 0.726 nan 8.230 nan 0.000 0.417 295 M N 5.363 124.984 119.600 0.036 0.000 2.181 295 M HA 0.464 4.944 4.480 0.000 0.000 0.323 295 M C -0.407 175.865 176.300 -0.046 0.000 1.004 295 M CA -0.715 54.579 55.300 -0.010 0.000 0.941 295 M CB 1.148 33.752 32.600 0.008 0.000 1.579 295 M HN 0.800 nan 8.290 nan 0.000 0.427 296 R N 5.844 126.295 120.500 -0.083 0.000 2.502 296 R HA 0.201 4.541 4.340 0.000 0.000 0.292 296 R C -2.393 173.862 176.300 -0.075 0.000 0.998 296 R CA -0.902 55.117 56.100 -0.134 0.000 1.056 296 R CB 0.144 30.368 30.300 -0.126 0.000 0.939 296 R HN 0.379 nan 8.270 nan 0.000 0.411 297 P HA 0.004 nan 4.420 nan 0.000 0.262 297 P C -2.035 175.270 177.300 0.008 0.000 1.199 297 P CA -0.897 62.198 63.100 -0.007 0.000 0.763 297 P CB 0.643 32.361 31.700 0.030 0.000 0.790 298 P HA -0.102 nan 4.420 nan 0.000 0.221 298 P C -0.172 177.144 177.300 0.026 0.000 1.150 298 P CA 1.376 64.486 63.100 0.015 0.000 0.800 298 P CB 0.509 32.216 31.700 0.012 0.000 0.787 299 N N 0.304 119.023 118.700 0.032 0.000 2.346 299 N HA 0.398 5.138 4.740 0.000 0.000 0.289 299 N C -0.526 175.013 175.510 0.047 0.000 1.027 299 N CA -0.279 52.793 53.050 0.036 0.000 0.864 299 N CB 1.895 40.400 38.487 0.029 0.000 1.370 299 N HN -0.002 nan 8.380 nan 0.000 0.481 300 M N 0.956 120.588 119.600 0.053 0.000 2.327 300 M HA 0.260 4.740 4.480 0.000 0.000 0.298 300 M C 0.364 176.690 176.300 0.043 0.000 1.065 300 M CA -0.824 54.515 55.300 0.064 0.000 0.916 300 M CB 2.226 34.886 32.600 0.101 0.000 1.630 300 M HN 0.436 nan 8.290 nan 0.000 0.442 301 T N -0.725 113.848 114.554 0.032 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 -1.195 60.913 62.100 0.015 0.000 1.044 301 T CB 0.286 69.158 68.868 0.006 0.000 0.993 301 T HN 0.360 nan 8.240 nan 0.000 0.535 302 P HA -0.138 nan 4.420 nan 0.000 0.216 302 P C 1.759 179.037 177.300 -0.037 0.000 1.157 302 P CA 1.818 64.912 63.100 -0.011 0.000 0.880 302 P CB -0.380 31.314 31.700 -0.011 0.000 0.791 303 A N -0.937 121.855 122.820 -0.047 0.000 1.940 303 A HA -0.178 4.142 4.320 0.000 0.000 0.219 303 A C 2.319 179.824 177.584 -0.132 0.000 1.176 303 A CA 1.995 53.981 52.037 -0.085 0.000 0.631 303 A CB -1.656 17.300 19.000 -0.073 0.000 0.814 303 A HN 0.066 nan 8.150 nan 0.000 0.446 304 V N -0.465 119.398 119.914 -0.084 0.000 2.346 304 V HA -0.142 3.978 4.120 0.000 0.000 0.244 304 V C 3.040 179.074 176.094 -0.100 0.000 1.037 304 V CA 1.622 63.870 62.300 -0.087 0.000 1.029 304 V CB -1.248 30.603 31.823 0.047 0.000 0.663 304 V HN 0.597 nan 8.190 nan 0.000 0.454 305 A N 0.380 123.196 122.820 -0.008 0.000 1.948 305 A HA -0.216 4.104 4.320 0.000 0.000 0.220 305 A C 2.369 179.935 177.584 -0.031 0.000 1.177 305 A CA 2.263 54.321 52.037 0.036 0.000 0.636 305 A CB -0.804 18.220 19.000 0.040 0.000 0.815 305 A HN 0.610 nan 8.150 nan 0.000 0.449 306 A N -0.622 122.138 122.820 -0.099 0.000 2.070 306 A HA 0.051 4.371 4.320 0.000 0.000 0.220 306 A C 2.026 179.487 177.584 -0.206 0.000 1.159 306 A CA 1.386 53.355 52.037 -0.113 0.000 0.656 306 A CB -0.496 18.436 19.000 -0.113 0.000 0.800 306 A HN 0.512 nan 8.150 nan 0.000 0.453 307 L N -2.406 118.535 121.223 -0.470 0.000 2.270 307 L HA 0.107 4.447 4.340 0.000 0.000 0.210 307 L C 0.060 176.556 176.870 -0.624 0.000 1.104 307 L CA 0.360 54.739 54.840 -0.769 0.000 0.804 307 L CB -0.105 41.100 42.059 -1.424 0.000 0.937 307 L HN 0.371 nan 8.230 nan 0.000 0.450 308 F N 1.482 121.470 119.950 0.063 0.000 2.371 308 F HA 0.358 4.885 4.527 0.000 0.000 0.343 308 F C -1.948 173.924 175.800 0.120 0.000 1.150 308 F CA -2.258 55.793 58.000 0.084 0.000 1.220 308 F CB 0.203 39.222 39.000 0.031 0.000 1.475 308 F HN -0.128 nan 8.300 nan 0.000 0.521 309 P HA 0.165 nan 4.420 nan 0.000 0.274 309 P C -0.301 177.196 177.300 0.328 0.000 1.256 309 P CA -0.192 63.071 63.100 0.272 0.000 0.795 309 P CB 1.312 33.163 31.700 0.252 0.000 1.038 310 N N -0.802 118.038 118.700 0.233 0.000 2.457 310 N HA 0.120 4.860 4.740 0.000 0.000 0.180 310 N C 0.477 176.142 175.510 0.257 0.000 1.050 310 N CA 0.370 53.551 53.050 0.220 0.000 0.906 310 N CB 0.042 38.610 38.487 0.135 0.000 0.968 310 N HN 0.490 nan 8.380 nan 0.000 0.445 311 A N 0.019 122.966 122.820 0.211 0.000 2.469 311 A HA 0.416 4.736 4.320 0.000 0.000 0.299 311 A C -0.701 176.781 177.584 -0.170 0.000 1.098 311 A CA -0.754 51.317 52.037 0.056 0.000 0.737 311 A CB 1.196 20.205 19.000 0.015 0.000 1.312 311 A HN 0.035 nan 8.150 nan 0.000 0.414 312 Q N 1.263 120.723 119.800 -0.567 0.000 2.524 312 Q HA 0.289 4.629 4.340 0.000 0.000 0.246 312 Q C -1.865 173.972 176.000 -0.272 0.000 1.063 312 Q CA -1.155 54.176 55.803 -0.787 0.000 0.945 312 Q CB -0.019 28.314 28.738 -0.675 0.000 1.292 312 Q HN 0.601 nan 8.270 nan 0.000 0.518 313 P HA 0.037 nan 4.420 nan 0.000 0.271 313 P C -1.237 176.066 177.300 0.005 0.000 1.216 313 P CA 0.358 63.388 63.100 -0.118 0.000 0.771 313 P CB 0.321 32.028 31.700 0.012 0.000 0.864 314 F N 1.521 121.595 119.950 0.205 0.000 2.350 314 F HA 0.192 4.719 4.527 0.000 0.000 0.365 314 F C 1.576 177.510 175.800 0.223 0.000 1.122 314 F CA -0.404 57.745 58.000 0.249 0.000 1.139 314 F CB 1.081 40.286 39.000 0.341 0.000 1.220 314 F HN 0.342 nan 8.300 nan 0.000 0.499 315 E N 1.474 121.802 120.200 0.213 0.000 2.431 315 E HA 0.049 4.399 4.350 0.000 0.000 0.200 315 E C -0.114 176.025 176.600 -0.769 0.000 0.995 315 E CA 0.270 56.569 56.400 -0.168 0.000 0.915 315 E CB 0.480 30.073 29.700 -0.178 0.000 0.930 315 E HN 0.521 nan 8.360 nan 0.000 0.496 316 H N 0.474 119.375 119.070 -0.283 0.000 2.589 316 H HA 0.282 4.838 4.556 0.000 0.000 0.335 316 H C -0.849 174.355 175.328 -0.206 0.000 1.019 316 H CA -0.436 55.380 56.048 -0.387 0.000 1.213 316 H CB 0.775 30.373 29.762 -0.273 0.000 1.472 316 H HN 0.143 nan 8.280 nan 0.000 0.508 317 H N 1.217 120.219 119.070 -0.113 0.000 2.641 317 H HA 0.372 4.928 4.556 0.000 0.000 0.295 317 H C 0.244 175.641 175.328 0.115 0.000 1.070 317 H CA -0.832 55.151 56.048 -0.107 0.000 1.257 317 H CB 0.884 30.326 29.762 -0.533 0.000 1.393 317 H HN 0.673 nan 8.280 nan 0.000 0.464 318 A N 3.912 126.931 122.820 0.331 0.000 2.566 318 A HA 0.179 4.499 4.320 0.000 0.000 0.245 318 A C 0.148 177.906 177.584 0.290 0.000 1.056 318 A CA 0.291 52.469 52.037 0.234 0.000 0.757 318 A CB -0.090 18.920 19.000 0.016 0.000 0.979 318 A HN 0.707 nan 8.150 nan 0.000 0.508 319 T N 2.026 116.723 114.554 0.237 0.000 2.916 319 T HA 0.572 4.922 4.350 0.000 0.000 0.298 319 T C -0.386 174.418 174.700 0.174 0.000 1.031 319 T CA -0.178 62.078 62.100 0.261 0.000 0.993 319 T CB 1.442 70.492 68.868 0.303 0.000 1.045 319 T HN 1.353 nan 8.240 nan 0.000 0.454 320 V N 0.033 120.042 119.914 0.159 0.000 2.823 320 V HA 1.106 5.226 4.120 0.000 0.000 0.312 320 V C -0.027 176.098 176.094 0.052 0.000 1.072 320 V CA -0.598 61.789 62.300 0.144 0.000 0.937 320 V CB 1.601 33.593 31.823 0.282 0.000 1.013 320 V HN 1.127 nan 8.190 nan 0.000 0.430 321 G N 1.952 110.691 108.800 -0.102 0.000 2.687 321 G HA2 0.772 4.732 3.960 0.000 0.000 0.291 321 G HA3 0.772 4.732 3.960 0.000 0.000 0.291 321 G C -1.894 172.775 174.900 -0.385 0.000 1.420 321 G CA -0.921 44.000 45.100 -0.298 0.000 0.796 321 G HN 0.898 nan 8.290 nan 0.000 0.485 322 L N -0.531 120.462 121.223 -0.384 0.000 2.424 322 L HA 0.706 5.046 4.340 0.000 0.000 0.258 322 L C -0.668 176.138 176.870 -0.107 0.000 0.995 322 L CA -0.811 53.884 54.840 -0.242 0.000 0.821 322 L CB 2.933 44.822 42.059 -0.284 0.000 1.383 322 L HN 0.533 nan 8.230 nan 0.000 0.410 323 T N 2.666 117.198 114.554 -0.037 0.000 2.879 323 T HA 0.600 4.950 4.350 0.000 0.000 0.290 323 T C -1.142 173.596 174.700 0.064 0.000 0.993 323 T CA -0.342 61.767 62.100 0.015 0.000 0.975 323 T CB 1.777 70.648 68.868 0.006 0.000 0.981 323 T HN 0.387 nan 8.240 nan 0.000 0.439 324 L N 3.921 125.202 121.223 0.096 0.000 2.409 324 L HA 0.705 5.045 4.340 0.000 0.000 0.272 324 L C -1.028 175.951 176.870 0.180 0.000 0.980 324 L CA -0.668 54.257 54.840 0.143 0.000 0.826 324 L CB 1.155 43.307 42.059 0.155 0.000 1.268 324 L HN 0.530 nan 8.230 nan 0.000 0.407 325 R N 5.947 126.551 120.500 0.174 0.000 2.513 325 R HA 0.515 4.855 4.340 0.000 0.000 0.301 325 R C -1.146 175.262 176.300 0.179 0.000 0.968 325 R CA -0.755 55.455 56.100 0.182 0.000 0.872 325 R CB 2.273 32.653 30.300 0.133 0.000 1.177 325 R HN 0.597 nan 8.270 nan 0.000 0.444 326 I N 3.800 124.491 120.570 0.201 0.000 2.294 326 I HA 0.019 4.189 4.170 0.000 0.000 0.295 326 I C 1.235 177.426 176.117 0.124 0.000 1.098 326 I CA -0.138 61.265 61.300 0.171 0.000 1.277 326 I CB 0.867 38.977 38.000 0.183 0.000 1.434 326 I HN 0.527 nan 8.210 nan 0.000 0.498 327 E N 3.740 124.017 120.200 0.128 0.000 2.047 327 E HA -0.064 4.286 4.350 0.000 0.000 0.191 327 E C 0.599 177.318 176.600 0.197 0.000 0.987 327 E CA 0.858 57.353 56.400 0.158 0.000 0.799 327 E CB 0.075 29.872 29.700 0.161 0.000 0.752 327 E HN 0.701 nan 8.360 nan 0.000 0.449 328 S N -1.198 114.603 115.700 0.168 0.000 2.570 328 S HA 0.810 5.280 4.470 0.000 0.000 0.270 328 S C -0.799 173.895 174.600 0.156 0.000 1.149 328 S CA -0.393 57.918 58.200 0.186 0.000 0.837 328 S CB 2.634 65.942 63.200 0.180 0.000 1.124 328 S HN 0.275 nan 8.310 nan 0.000 0.465 329 A N 0.523 123.450 122.820 0.180 0.000 2.566 329 A HA 0.751 5.071 4.320 0.000 0.000 0.290 329 A C -1.704 176.002 177.584 0.204 0.000 1.071 329 A CA -0.699 51.424 52.037 0.144 0.000 0.658 329 A CB 0.802 19.850 19.000 0.080 0.000 1.285 329 A HN 1.348 nan 8.150 nan 0.000 0.427 330 V N -0.270 119.733 119.914 0.149 0.000 2.628 330 V HA 0.661 4.781 4.120 0.000 0.000 0.306 330 V C -0.351 175.804 176.094 0.102 0.000 1.045 330 V CA -0.465 61.962 62.300 0.212 0.000 0.905 330 V CB 1.366 33.283 31.823 0.158 0.000 0.997 330 V HN 1.258 nan 8.190 nan 0.000 0.436 331 C N 2.893 122.291 119.300 0.163 0.000 2.626 331 C HA 0.456 4.916 4.460 0.000 0.000 0.310 331 C C 1.361 176.471 174.990 0.200 0.000 1.191 331 C CA -0.354 58.681 59.018 0.029 0.000 1.517 331 C CB 1.737 29.346 27.740 -0.218 0.000 2.102 331 C HN 1.082 nan 8.230 nan 0.000 0.479 332 E N 1.159 121.427 120.200 0.114 0.000 2.358 332 E HA 0.045 4.395 4.350 0.000 0.000 0.195 332 E C 0.300 176.989 176.600 0.149 0.000 1.010 332 E CA 0.584 57.084 56.400 0.167 0.000 0.856 332 E CB 0.358 30.096 29.700 0.063 0.000 0.795 332 E HN 0.679 nan 8.360 nan 0.000 0.504 333 S N 0.161 115.872 115.700 0.019 0.000 2.537 333 S HA 0.282 4.752 4.470 0.000 0.000 0.301 333 S C -0.373 174.122 174.600 -0.174 0.000 1.092 333 S CA -0.928 57.232 58.200 -0.068 0.000 1.048 333 S CB 1.939 65.115 63.200 -0.040 0.000 1.053 333 S HN 0.168 nan 8.310 nan 0.000 0.501 334 V N 1.913 121.677 119.914 -0.249 0.000 2.843 334 V HA 0.542 4.662 4.120 0.000 0.000 0.305 334 V C -0.401 175.776 176.094 0.138 0.000 1.065 334 V CA -0.012 62.190 62.300 -0.164 0.000 1.116 334 V CB -0.440 31.341 31.823 -0.068 0.000 0.968 334 V HN 0.723 nan 8.190 nan 0.000 0.487 335 L N 2.457 123.845 121.223 0.275 0.000 2.479 335 L HA 0.824 5.164 4.340 0.000 0.000 0.255 335 L C 0.163 177.154 176.870 0.201 0.000 1.026 335 L CA -0.736 54.221 54.840 0.196 0.000 0.842 335 L CB 2.081 44.041 42.059 -0.164 0.000 1.444 335 L HN 0.953 nan 8.230 nan 0.000 0.409 336 A N 0.610 123.183 122.820 -0.410 0.000 2.322 336 A HA 0.640 4.960 4.320 0.000 0.000 0.269 336 A C -0.984 176.468 177.584 -0.219 0.000 1.094 336 A CA -0.077 51.650 52.037 -0.517 0.000 0.807 336 A CB 0.480 18.688 19.000 -1.320 0.000 1.047 336 A HN 0.781 nan 8.150 nan 0.000 0.487 337 D N -1.035 119.315 120.400 -0.084 0.000 2.812 337 D HA 0.492 5.132 4.640 0.000 0.000 0.318 337 D C 0.162 176.421 176.300 -0.069 0.000 1.234 337 D CA 0.160 54.165 54.000 0.008 0.000 0.989 337 D CB 0.970 41.940 40.800 0.283 0.000 1.442 337 D HN 0.485 nan 8.370 nan 0.000 0.537 338 A N -0.677 122.099 122.820 -0.072 0.000 2.251 338 A HA 0.292 4.612 4.320 0.000 0.000 0.209 338 A C 1.257 178.833 177.584 -0.014 0.000 1.187 338 A CA 0.723 52.709 52.037 -0.085 0.000 0.823 338 A CB -0.338 18.556 19.000 -0.177 0.000 0.846 338 A HN 0.358 nan 8.150 nan 0.000 0.486 339 S N -0.795 114.914 115.700 0.015 0.000 2.741 339 S HA 0.155 4.625 4.470 0.000 0.000 0.245 339 S C 0.618 175.198 174.600 -0.033 0.000 1.083 339 S CA -0.168 58.052 58.200 0.032 0.000 0.873 339 S CB 0.231 63.491 63.200 0.100 0.000 0.814 339 S HN 0.488 nan 8.310 nan 0.000 0.476 340 K N 2.385 122.746 120.400 -0.066 0.000 2.270 340 K HA 0.198 4.518 4.320 0.000 0.000 0.276 340 K C 0.737 177.227 176.600 -0.183 0.000 1.023 340 K CA 0.343 56.552 56.287 -0.131 0.000 0.955 340 K CB 0.647 33.057 32.500 -0.150 0.000 0.975 340 K HN 0.296 nan 8.250 nan 0.000 0.471 341 T N -0.788 113.639 114.554 -0.210 0.000 3.086 341 T HA 0.036 4.386 4.350 0.000 0.000 0.250 341 T C 1.493 176.006 174.700 -0.311 0.000 1.074 341 T CA -0.091 61.879 62.100 -0.216 0.000 0.988 341 T CB 0.025 68.799 68.868 -0.156 0.000 0.988 341 T HN 0.318 nan 8.240 nan 0.000 0.530 342 M N 1.204 120.516 119.600 -0.480 0.000 2.082 342 M HA 0.046 4.526 4.480 0.000 0.000 0.258 342 M C 1.969 177.824 176.300 -0.740 0.000 1.071 342 M CA 1.472 56.323 55.300 -0.747 0.000 1.103 342 M CB -1.017 30.802 32.600 -1.301 0.000 1.307 342 M HN 0.352 nan 8.290 nan 0.000 0.409 343 L N 0.020 120.783 121.223 -0.767 0.000 2.012 343 L HA -0.149 4.191 4.340 0.000 0.000 0.210 343 L C 2.336 179.116 176.870 -0.150 0.000 1.073 343 L CA 2.322 56.998 54.840 -0.273 0.000 0.748 343 L CB -1.139 40.815 42.059 -0.176 0.000 0.891 343 L HN 0.292 nan 8.230 nan 0.000 0.431 344 A N -0.590 122.122 122.820 -0.180 0.000 1.933 344 A HA -0.213 4.107 4.320 0.000 0.000 0.218 344 A C 2.123 179.652 177.584 -0.090 0.000 1.175 344 A CA 1.828 53.798 52.037 -0.112 0.000 0.628 344 A CB -0.780 18.153 19.000 -0.111 0.000 0.814 344 A HN 0.648 nan 8.150 nan 0.000 0.444 345 N N 0.171 118.797 118.700 -0.123 0.000 2.080 345 N HA -0.120 4.620 4.740 0.000 0.000 0.189 345 N C 1.821 177.313 175.510 -0.030 0.000 1.036 345 N CA 1.722 54.724 53.050 -0.081 0.000 0.846 345 N CB -0.517 37.904 38.487 -0.109 0.000 1.015 345 N HN 0.266 nan 8.380 nan 0.000 0.423 346 V N 1.407 121.308 119.914 -0.022 0.000 2.295 346 V HA -0.204 3.916 4.120 0.000 0.000 0.246 346 V C 2.279 178.396 176.094 0.038 0.000 1.049 346 V CA 1.843 64.169 62.300 0.045 0.000 1.024 346 V CB -1.026 30.863 31.823 0.109 0.000 0.648 346 V HN 0.350 nan 8.190 nan 0.000 0.447 347 T N -0.355 114.208 114.554 0.014 0.000 2.746 347 T HA -0.175 4.175 4.350 0.000 0.000 0.267 347 T C 2.130 176.839 174.700 0.015 0.000 1.039 347 T CA 1.832 63.941 62.100 0.015 0.000 1.142 347 T CB -0.262 68.611 68.868 0.008 0.000 0.866 347 T HN 0.481 nan 8.240 nan 0.000 0.444 348 S N 0.763 116.462 115.700 -0.001 0.000 2.368 348 S HA -0.054 4.416 4.470 0.000 0.000 0.224 348 S C 2.333 176.935 174.600 0.004 0.000 1.029 348 S CA 0.678 58.872 58.200 -0.011 0.000 0.988 348 S CB -0.430 62.754 63.200 -0.026 0.000 0.838 348 S HN 0.266 nan 8.310 nan 0.000 0.462 349 V N 2.016 121.960 119.914 0.049 0.000 2.343 349 V HA -0.166 3.954 4.120 0.000 0.000 0.247 349 V C 2.430 178.630 176.094 0.177 0.000 1.051 349 V CA 1.643 64.023 62.300 0.135 0.000 1.036 349 V CB -0.596 31.327 31.823 0.167 0.000 0.654 349 V HN 0.367 nan 8.190 nan 0.000 0.451 350 R N -0.420 120.157 120.500 0.128 0.000 2.081 350 R HA -0.193 4.147 4.340 0.000 0.000 0.235 350 R C 2.429 178.785 176.300 0.092 0.000 1.131 350 R CA 1.683 57.861 56.100 0.131 0.000 0.960 350 R CB -0.321 30.044 30.300 0.107 0.000 0.856 350 R HN 0.607 nan 8.270 nan 0.000 0.436 351 Q N 0.176 120.000 119.800 0.041 0.000 2.046 351 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 351 Q C 2.084 178.057 176.000 -0.045 0.000 0.975 351 Q CA 1.374 57.181 55.803 0.006 0.000 0.836 351 Q CB -0.034 28.699 28.738 -0.009 0.000 0.896 351 Q HN 0.389 nan 8.270 nan 0.000 0.428 352 E N 0.144 120.269 120.200 -0.124 0.000 2.085 352 E HA -0.196 4.154 4.350 0.000 0.000 0.194 352 E C 0.661 177.017 176.600 -0.407 0.000 0.994 352 E CA 1.016 57.229 56.400 -0.312 0.000 0.801 352 E CB 0.052 29.459 29.700 -0.489 0.000 0.743 352 E HN 0.453 nan 8.360 nan 0.000 0.453 353 Y N -0.539 119.776 120.300 0.025 0.000 2.495 353 Y HA 0.370 4.920 4.550 0.000 0.000 0.293 353 Y C 0.696 176.614 175.900 0.030 0.000 1.186 353 Y CA 0.002 58.119 58.100 0.028 0.000 1.266 353 Y CB 0.482 38.961 38.460 0.032 0.000 1.101 353 Y HN 0.124 nan 8.280 nan 0.000 0.517 354 A N 0.537 123.418 122.820 0.101 0.000 2.704 354 A HA -0.230 4.090 4.320 0.000 0.000 0.299 354 A C 0.112 177.757 177.584 0.101 0.000 1.507 354 A CA 0.209 52.295 52.037 0.082 0.000 0.776 354 A CB -2.325 16.715 19.000 0.066 0.000 1.027 354 A HN 0.320 nan 8.150 nan 0.000 0.475 355 I N 0.538 121.180 120.570 0.119 0.000 2.598 355 I HA 0.152 4.322 4.170 0.000 0.000 0.284 355 I C -1.344 174.826 176.117 0.089 0.000 1.140 355 I CA -1.587 59.779 61.300 0.111 0.000 1.420 355 I CB -0.316 37.761 38.000 0.127 0.000 1.387 355 I HN 0.187 nan 8.210 nan 0.000 0.553 356 P HA 0.094 nan 4.420 nan 0.000 0.269 356 P C -0.344 177.001 177.300 0.075 0.000 1.215 356 P CA -0.415 62.724 63.100 0.066 0.000 0.780 356 P CB 0.467 32.200 31.700 0.055 0.000 0.898 357 V N 1.902 121.858 119.914 0.070 0.000 2.673 357 V HA 0.283 4.403 4.120 0.000 0.000 0.303 357 V C 1.262 177.398 176.094 0.071 0.000 1.046 357 V CA 0.897 63.245 62.300 0.080 0.000 1.126 357 V CB 0.106 31.970 31.823 0.067 0.000 0.934 357 V HN 0.833 nan 8.190 nan 0.000 0.487 358 G N 4.541 113.391 108.800 0.082 0.000 2.795 358 G HA2 0.555 4.515 3.960 0.000 0.000 0.267 358 G HA3 0.555 4.515 3.960 0.000 0.000 0.267 358 G C -1.535 173.379 174.900 0.024 0.000 1.362 358 G CA -0.556 44.574 45.100 0.051 0.000 1.048 358 G HN 0.571 nan 8.290 nan 0.000 0.547 359 P HA 0.076 nan 4.420 nan 0.000 0.240 359 P C 1.239 178.499 177.300 -0.066 0.000 1.190 359 P CA 0.350 63.434 63.100 -0.028 0.000 0.781 359 P CB 0.572 32.252 31.700 -0.033 0.000 0.931 360 V N -0.958 118.875 119.914 -0.135 0.000 2.599 360 V HA 0.114 4.234 4.120 0.000 0.000 0.237 360 V C 1.293 177.271 176.094 -0.192 0.000 1.081 360 V CA 0.626 62.768 62.300 -0.262 0.000 1.107 360 V CB -0.795 30.701 31.823 -0.546 0.000 0.808 360 V HN -0.118 nan 8.190 nan 0.000 0.486 361 F N 2.397 122.371 119.950 0.039 0.000 2.389 361 F HA 0.379 4.906 4.527 0.000 0.000 0.337 361 F C -1.679 174.142 175.800 0.035 0.000 1.112 361 F CA -2.350 55.674 58.000 0.041 0.000 1.192 361 F CB 0.301 39.338 39.000 0.062 0.000 1.185 361 F HN 0.077 nan 8.300 nan 0.000 0.552 362 P HA 0.113 nan 4.420 nan 0.000 0.272 362 P C -2.694 174.682 177.300 0.127 0.000 1.230 362 P CA -1.395 61.785 63.100 0.133 0.000 0.788 362 P CB -0.081 31.671 31.700 0.087 0.000 0.949 363 P HA 0.012 nan 4.420 nan 0.000 0.262 363 P C 1.045 178.389 177.300 0.074 0.000 1.182 363 P CA 1.491 64.638 63.100 0.079 0.000 0.761 363 P CB -0.304 31.431 31.700 0.059 0.000 0.795 364 G N 3.826 112.669 108.800 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 0.617 175.553 174.900 0.059 0.000 0.986 364 G CA 0.134 45.269 45.100 0.060 0.000 0.683 364 G HN 0.524 nan 8.290 nan 0.000 0.527 365 M N -0.796 118.842 119.600 0.064 0.000 2.576 365 M HA -0.159 4.321 4.480 0.000 0.000 0.200 365 M C 0.515 176.865 176.300 0.083 0.000 0.487 365 M CA 0.882 56.198 55.300 0.026 0.000 0.553 365 M CB -2.554 30.033 32.600 -0.022 0.000 2.042 365 M HN 0.772 nan 8.290 nan 0.000 0.758 366 N N 1.055 119.805 118.700 0.084 0.000 2.374 366 N HA -0.120 4.620 4.740 0.000 0.000 0.269 366 N C 1.104 176.685 175.510 0.118 0.000 1.310 366 N CA 0.489 53.598 53.050 0.098 0.000 0.877 366 N CB 0.227 38.752 38.487 0.063 0.000 1.096 366 N HN 0.621 nan 8.380 nan 0.000 0.484 367 W N 4.207 125.501 121.300 -0.009 0.000 2.355 367 W HA -0.203 4.457 4.660 0.000 0.000 0.309 367 W C 1.401 177.916 176.519 -0.006 0.000 1.206 367 W CA 1.280 58.613 57.345 -0.021 0.000 1.284 367 W CB -0.280 29.175 29.460 -0.008 0.000 1.145 367 W HN 0.519 nan 8.180 nan 0.000 0.502 368 T N 1.198 115.747 114.554 -0.007 0.000 2.665 368 T HA -0.240 4.110 4.350 0.000 0.000 0.268 368 T C 1.076 175.682 174.700 -0.157 0.000 1.035 368 T CA 2.170 64.226 62.100 -0.074 0.000 1.151 368 T CB -0.590 68.337 68.868 0.098 0.000 0.862 368 T HN 0.072 nan 8.240 nan 0.000 0.438 369 D N 0.734 121.080 120.400 -0.090 0.000 2.117 369 D HA -0.016 4.624 4.640 0.000 0.000 0.197 369 D C 2.096 178.305 176.300 -0.153 0.000 0.987 369 D CA 0.550 54.505 54.000 -0.075 0.000 0.829 369 D CB -0.497 40.296 40.800 -0.012 0.000 0.961 369 D HN 0.270 nan 8.370 nan 0.000 0.460 370 L N 0.093 121.160 121.223 -0.260 0.000 1.994 370 L HA -0.164 4.176 4.340 0.000 0.000 0.208 370 L C 2.264 178.789 176.870 -0.576 0.000 1.071 370 L CA 0.864 55.489 54.840 -0.358 0.000 0.745 370 L CB -0.107 41.696 42.059 -0.427 0.000 0.892 370 L HN -0.024 nan 8.230 nan 0.000 0.431 371 I N -0.831 119.166 120.570 -0.955 0.000 2.493 371 I HA -0.235 3.935 4.170 0.000 0.000 0.254 371 I C 2.205 178.134 176.117 -0.313 0.000 1.160 371 I CA 1.531 62.335 61.300 -0.828 0.000 1.445 371 I CB -0.233 37.166 38.000 -1.002 0.000 1.086 371 I HN 0.190 nan 8.210 nan 0.000 0.433 372 T N 1.262 115.682 114.554 -0.224 0.000 2.777 372 T HA -0.037 4.313 4.350 0.000 0.000 0.266 372 T C 0.906 175.586 174.700 -0.034 0.000 1.040 372 T CA 1.188 63.240 62.100 -0.079 0.000 1.141 372 T CB -0.191 68.651 68.868 -0.044 0.000 0.868 372 T HN 0.272 nan 8.240 nan 0.000 0.444 373 N N 0.844 119.524 118.700 -0.034 0.000 2.886 373 N HA 0.142 4.882 4.740 0.000 0.000 0.285 373 N C -1.332 174.222 175.510 0.073 0.000 1.706 373 N CA -0.153 52.906 53.050 0.015 0.000 0.904 373 N CB 0.313 38.804 38.487 0.008 0.000 1.224 373 N HN 0.487 nan 8.380 nan 0.000 0.488 374 Y N 2.220 122.461 120.300 -0.099 0.000 2.623 374 Y HA -0.016 4.534 4.550 0.000 0.000 0.341 374 Y C 0.915 176.775 175.900 -0.067 0.000 1.292 374 Y CA -0.639 57.400 58.100 -0.101 0.000 1.840 374 Y CB -0.017 38.365 38.460 -0.129 0.000 1.865 374 Y HN 0.221 nan 8.280 nan 0.000 0.440 375 S N 2.655 118.386 115.700 0.051 0.000 2.589 375 S HA 0.139 4.609 4.470 0.000 0.000 0.265 375 S C -1.820 172.693 174.600 -0.145 0.000 1.342 375 S CA -1.201 56.966 58.200 -0.054 0.000 1.005 375 S CB 1.240 64.422 63.200 -0.028 0.000 0.909 375 S HN 0.389 nan 8.310 nan 0.000 0.555 376 P HA -0.081 nan 4.420 nan 0.000 0.215 376 P C 1.845 179.068 177.300 -0.130 0.000 1.153 376 P CA 1.401 64.403 63.100 -0.163 0.000 0.853 376 P CB -0.123 31.505 31.700 -0.119 0.000 0.788 377 S N -0.814 114.828 115.700 -0.097 0.000 2.356 377 S HA -0.177 4.293 4.470 0.000 0.000 0.223 377 S C 1.992 176.535 174.600 -0.095 0.000 1.032 377 S CA 1.107 59.251 58.200 -0.094 0.000 1.005 377 S CB -0.541 62.601 63.200 -0.097 0.000 0.867 377 S HN -0.007 nan 8.310 nan 0.000 0.449 378 R N 0.755 121.226 120.500 -0.048 0.000 2.096 378 R HA -0.082 4.258 4.340 0.000 0.000 0.235 378 R C 2.448 178.879 176.300 0.219 0.000 1.127 378 R CA 1.523 57.670 56.100 0.078 0.000 0.968 378 R CB -0.645 29.804 30.300 0.247 0.000 0.861 378 R HN 0.666 nan 8.270 nan 0.000 0.440 379 E N 1.022 121.239 120.200 0.029 0.000 2.072 379 E HA -0.180 4.170 4.350 0.000 0.000 0.191 379 E C 1.120 177.716 176.600 -0.006 0.000 0.985 379 E CA 1.345 57.709 56.400 -0.061 0.000 0.801 379 E CB 0.119 29.515 29.700 -0.507 0.000 0.750 379 E HN 0.178 nan 8.360 nan 0.000 0.452 380 D N 0.441 120.818 120.400 -0.038 0.000 2.117 380 D HA -0.137 4.503 4.640 0.000 0.000 0.198 380 D C 1.707 178.050 176.300 0.072 0.000 0.982 380 D CA 0.720 54.713 54.000 -0.011 0.000 0.828 380 D CB -0.401 40.374 40.800 -0.043 0.000 0.967 380 D HN 0.215 nan 8.370 nan 0.000 0.464 381 N N 0.617 119.358 118.700 0.068 0.000 2.120 381 N HA -0.093 4.647 4.740 0.000 0.000 0.188 381 N C 2.025 177.753 175.510 0.364 0.000 1.024 381 N CA 0.300 53.434 53.050 0.141 0.000 0.852 381 N CB -0.177 38.221 38.487 -0.148 0.000 1.003 381 N HN 0.201 nan 8.380 nan 0.000 0.424 382 L N 1.491 122.946 121.223 0.387 0.000 2.046 382 L HA -0.208 4.132 4.340 0.000 0.000 0.208 382 L C 2.596 179.424 176.870 -0.071 0.000 1.077 382 L CA 1.434 56.331 54.840 0.095 0.000 0.747 382 L CB -0.384 41.639 42.059 -0.060 0.000 0.896 382 L HN 0.294 nan 8.230 nan 0.000 0.432 383 Q N -0.177 119.660 119.800 0.062 0.000 2.079 383 Q HA -0.271 4.069 4.340 0.000 0.000 0.200 383 Q C 2.314 178.544 176.000 0.383 0.000 0.974 383 Q CA 1.576 57.489 55.803 0.184 0.000 0.840 383 Q CB -0.029 28.794 28.738 0.141 0.000 0.898 383 Q HN 0.339 nan 8.270 nan 0.000 0.430 384 R N -0.410 120.317 120.500 0.378 0.000 2.073 384 R HA -0.124 4.216 4.340 0.000 0.000 0.234 384 R C 2.143 178.648 176.300 0.343 0.000 1.134 384 R CA 1.504 57.878 56.100 0.457 0.000 0.952 384 R CB -0.305 30.216 30.300 0.369 0.000 0.850 384 R HN 0.230 nan 8.270 nan 0.000 0.433 385 V N 0.428 120.539 119.914 0.329 0.000 2.427 385 V HA -0.185 3.935 4.120 0.000 0.000 0.248 385 V C 1.965 178.308 176.094 0.416 0.000 1.051 385 V CA 1.679 64.172 62.300 0.322 0.000 1.048 385 V CB -0.368 31.659 31.823 0.340 0.000 0.666 385 V HN 0.345 nan 8.190 nan 0.000 0.456 386 F N -0.170 119.897 119.950 0.196 0.000 2.163 386 F HA -0.174 4.353 4.527 0.000 0.000 0.297 386 F C 2.539 178.432 175.800 0.155 0.000 1.094 386 F CA 1.391 59.489 58.000 0.162 0.000 1.290 386 F CB -0.313 38.854 39.000 0.277 0.000 1.017 386 F HN 0.146 nan 8.300 nan 0.000 0.483 387 T N -0.208 114.655 114.554 0.515 0.000 2.746 387 T HA -0.156 4.194 4.350 0.000 0.000 0.267 387 T C 2.022 176.827 174.700 0.174 0.000 1.039 387 T CA 1.137 63.490 62.100 0.422 0.000 1.142 387 T CB -0.498 68.655 68.868 0.475 0.000 0.866 387 T HN 0.019 nan 8.240 nan 0.000 0.444 388 V N 1.637 121.636 119.914 0.141 0.000 2.358 388 V HA -0.134 3.986 4.120 0.000 0.000 0.246 388 V C 2.885 178.997 176.094 0.030 0.000 1.047 388 V CA 1.562 63.898 62.300 0.060 0.000 1.035 388 V CB -1.175 30.682 31.823 0.056 0.000 0.658 388 V HN 0.524 nan 8.190 nan 0.000 0.452 389 A N -0.685 122.154 122.820 0.031 0.000 1.933 389 A HA -0.241 4.079 4.320 0.000 0.000 0.218 389 A C 2.548 180.069 177.584 -0.106 0.000 1.175 389 A CA 2.244 54.254 52.037 -0.045 0.000 0.628 389 A CB -0.729 18.218 19.000 -0.088 0.000 0.814 389 A HN 0.486 nan 8.150 nan 0.000 0.444 390 S N -0.775 114.832 115.700 -0.154 0.000 2.402 390 S HA -0.043 4.427 4.470 0.000 0.000 0.229 390 S C 1.834 176.407 174.600 -0.045 0.000 1.021 390 S CA 1.115 59.193 58.200 -0.204 0.000 0.974 390 S CB -0.507 62.445 63.200 -0.414 0.000 0.800 390 S HN 0.493 nan 8.310 nan 0.000 0.484 391 I N 0.940 121.523 120.570 0.021 0.000 2.286 391 I HA -0.092 4.078 4.170 0.000 0.000 0.245 391 I C 2.750 178.877 176.117 0.016 0.000 1.104 391 I CA 1.127 62.475 61.300 0.079 0.000 1.397 391 I CB -0.314 37.743 38.000 0.096 0.000 1.072 391 I HN 0.287 nan 8.210 nan 0.000 0.417 392 R N 0.518 121.010 120.500 -0.013 0.000 2.081 392 R HA -0.183 4.157 4.340 0.000 0.000 0.235 392 R C 2.332 178.614 176.300 -0.030 0.000 1.131 392 R CA 1.785 57.868 56.100 -0.028 0.000 0.960 392 R CB -0.274 30.006 30.300 -0.032 0.000 0.856 392 R HN 0.148 nan 8.270 nan 0.000 0.436 393 S N -0.295 115.379 115.700 -0.044 0.000 2.595 393 S HA -0.049 4.421 4.470 0.000 0.000 0.235 393 S C 1.626 176.208 174.600 -0.030 0.000 0.974 393 S CA 0.683 58.854 58.200 -0.048 0.000 0.942 393 S CB -0.070 63.081 63.200 -0.081 0.000 0.766 393 S HN 0.369 nan 8.310 nan 0.000 0.536 394 M N -0.186 119.405 119.600 -0.015 0.000 2.447 394 M HA 0.172 4.652 4.480 0.000 0.000 0.264 394 M C 1.350 177.642 176.300 -0.012 0.000 1.095 394 M CA 0.971 56.268 55.300 -0.004 0.000 1.125 394 M CB 0.111 32.716 32.600 0.009 0.000 1.389 394 M HN 0.346 nan 8.290 nan 0.000 0.459 395 L N -2.110 119.104 121.223 -0.015 0.000 2.694 395 L HA 0.250 4.590 4.340 0.000 0.000 0.228 395 L C 0.026 176.890 176.870 -0.009 0.000 1.048 395 L CA -0.145 54.688 54.840 -0.013 0.000 0.887 395 L CB 0.974 43.025 42.059 -0.012 0.000 1.265 395 L HN -0.181 nan 8.230 nan 0.000 0.492 396 V N 1.373 121.279 119.914 -0.013 0.000 2.407 396 V HA 0.379 4.499 4.120 0.000 0.000 0.291 396 V C -0.357 175.727 176.094 -0.016 0.000 1.018 396 V CA -0.652 61.643 62.300 -0.009 0.000 0.842 396 V CB 1.740 33.560 31.823 -0.005 0.000 0.996 396 V HN 0.125 nan 8.190 nan 0.000 0.426 397 K N 0.000 120.391 120.400 -0.015 0.000 2.780 397 K HA 0.000 4.320 4.320 0.000 0.000 0.191 397 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 397 K CB 0.000 32.485 32.500 -0.026 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543