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 3ide_1_E DATA FIRST_RESID 6 DATA SEQUENCE ATATYLKSIM LPETGPASIP DDITERHILK QETSSYNLEV SESGSGVLVC DATA SEQUENCE FPGAPGSRIG AHYRWNANQT GLEFDQWLET SQDLKKAFNY GRLISRKYDI DATA SEQUENCE QSSTXXXXXX XXNGTLNAAT FEGSLSEVES LTYNSLMSLT TNPQDKVNNQ DATA SEQUENCE LVTKGVTVLN LPTGFDKPYV RLEDETPQGL QSMNGAKMRC TAAIAPRRYE DATA SEQUENCE IDLPSQRLPP VPATGTLTTL YEGNADIVNS TTVTGDINFS LAEQPADETK DATA SEQUENCE FDFQLDFMGL DNDVPVVTVV SSVLATNDNY RGVSAKMTQS IPTENITKPI DATA SEQUENCE TRVKLSYKIN QQTAIGNVAT LGTMGPASVS FSSGNGNVPG VLRPITLVAY DATA SEQUENCE EKMTPLSILT VAGVSNYELI PNPELLKNMV TRYGKYDPEG LNYAKMILSH DATA SEQUENCE REELDIRTVW RTEEYKERTR VFN 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.554 177.584 -0.051 0.000 1.274 6 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 6 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 7 T N -3.742 110.761 114.554 -0.086 0.000 2.978 7 T HA 0.374 4.724 4.350 0.000 0.000 0.248 7 T C 1.644 176.321 174.700 -0.038 0.000 1.018 7 T CA 1.322 63.372 62.100 -0.085 0.000 1.026 7 T CB 0.052 68.837 68.868 -0.138 0.000 1.032 7 T HN 1.264 nan 8.240 nan 0.000 0.485 8 A N 1.780 124.550 122.820 -0.084 0.000 2.248 8 A HA 0.117 4.437 4.320 0.000 0.000 0.210 8 A C 2.211 179.871 177.584 0.127 0.000 1.174 8 A CA 1.363 53.422 52.037 0.035 0.000 0.750 8 A CB -1.343 17.666 19.000 0.016 0.000 0.780 8 A HN 0.612 nan 8.150 nan 0.000 0.478 9 T N -1.251 113.362 114.554 0.097 0.000 2.708 9 T HA -0.218 4.132 4.350 0.000 0.000 0.266 9 T C 1.786 176.584 174.700 0.163 0.000 1.037 9 T CA 1.659 63.825 62.100 0.110 0.000 1.146 9 T CB -0.450 68.473 68.868 0.092 0.000 0.865 9 T HN 0.599 nan 8.240 nan 0.000 0.435 10 Y N 1.780 122.109 120.300 0.048 0.000 2.114 10 Y HA -0.018 4.532 4.550 0.000 0.000 0.284 10 Y C 2.198 178.125 175.900 0.046 0.000 1.143 10 Y CA 0.595 58.720 58.100 0.041 0.000 1.135 10 Y CB -0.873 37.601 38.460 0.023 0.000 0.980 10 Y HN 0.113 nan 8.280 nan 0.000 0.499 11 L N 0.463 121.647 121.223 -0.065 0.000 2.079 11 L HA -0.270 4.070 4.340 0.000 0.000 0.210 11 L C 2.586 179.327 176.870 -0.215 0.000 1.081 11 L CA 2.034 56.751 54.840 -0.206 0.000 0.752 11 L CB -0.498 41.572 42.059 0.018 0.000 0.896 11 L HN 0.294 nan 8.230 nan 0.000 0.433 12 K N -0.882 119.490 120.400 -0.047 0.000 2.063 12 K HA -0.228 4.092 4.320 0.000 0.000 0.208 12 K C 2.255 178.808 176.600 -0.079 0.000 1.048 12 K CA 1.781 58.049 56.287 -0.033 0.000 0.928 12 K CB -0.090 32.450 32.500 0.067 0.000 0.713 12 K HN 0.169 nan 8.250 nan 0.000 0.442 13 S N 0.454 116.118 115.700 -0.060 0.000 2.383 13 S HA -0.066 4.404 4.470 0.000 0.000 0.227 13 S C 1.879 176.409 174.600 -0.118 0.000 1.026 13 S CA 1.002 59.173 58.200 -0.049 0.000 0.981 13 S CB -0.209 63.008 63.200 0.029 0.000 0.818 13 S HN 0.337 nan 8.310 nan 0.000 0.472 14 I N 1.065 121.493 120.570 -0.236 0.000 2.226 14 I HA -0.185 3.985 4.170 0.000 0.000 0.245 14 I C 2.379 178.392 176.117 -0.174 0.000 1.100 14 I CA 1.120 62.273 61.300 -0.244 0.000 1.374 14 I CB -0.212 37.564 38.000 -0.373 0.000 1.057 14 I HN 0.370 nan 8.210 nan 0.000 0.413 15 M N -0.507 118.949 119.600 -0.241 0.000 2.287 15 M HA 0.056 4.536 4.480 0.000 0.000 0.266 15 M C 0.469 176.726 176.300 -0.071 0.000 1.079 15 M CA 1.148 56.313 55.300 -0.224 0.000 1.146 15 M CB -0.366 31.869 32.600 -0.610 0.000 1.374 15 M HN 0.063 nan 8.290 nan 0.000 0.435 16 L N 0.246 121.425 121.223 -0.074 0.000 2.581 16 L HA 0.280 4.620 4.340 0.000 0.000 0.241 16 L C -1.774 175.096 176.870 -0.001 0.000 1.265 16 L CA -1.090 53.748 54.840 -0.003 0.000 0.954 16 L CB 0.555 42.599 42.059 -0.024 0.000 1.269 16 L HN -0.075 nan 8.230 nan 0.000 0.475 17 P HA -0.173 nan 4.420 nan 0.000 0.219 17 P C 1.446 178.739 177.300 -0.013 0.000 1.146 17 P CA 0.850 63.933 63.100 -0.028 0.000 0.808 17 P CB 0.512 32.177 31.700 -0.058 0.000 0.779 18 E N -0.932 119.272 120.200 0.006 0.000 2.160 18 E HA -0.167 4.183 4.350 0.000 0.000 0.195 18 E C 1.766 178.371 176.600 0.009 0.000 0.991 18 E CA 1.549 57.954 56.400 0.009 0.000 0.810 18 E CB -0.795 28.919 29.700 0.024 0.000 0.742 18 E HN 0.094 nan 8.360 nan 0.000 0.466 19 T N -0.496 114.064 114.554 0.010 0.000 2.699 19 T HA -0.007 4.343 4.350 0.000 0.000 0.268 19 T C 0.745 175.457 174.700 0.019 0.000 1.036 19 T CA 1.212 63.321 62.100 0.014 0.000 1.147 19 T CB -0.329 68.549 68.868 0.016 0.000 0.862 19 T HN 0.517 nan 8.240 nan 0.000 0.446 20 G N 0.515 109.325 108.800 0.018 0.000 2.354 20 G HA2 0.194 4.154 3.960 0.000 0.000 0.582 20 G HA3 0.194 4.154 3.960 0.000 0.000 0.582 20 G C -3.381 171.539 174.900 0.034 0.000 1.316 20 G CA -1.242 43.875 45.100 0.027 0.000 0.995 20 G HN 0.078 nan 8.290 nan 0.000 0.573 21 P HA 0.590 nan 4.420 nan 0.000 0.277 21 P C -0.426 176.930 177.300 0.093 0.000 1.240 21 P CA 0.232 63.372 63.100 0.068 0.000 0.798 21 P CB 1.629 33.377 31.700 0.080 0.000 0.979 22 A N 1.563 124.458 122.820 0.126 0.000 2.398 22 A HA 0.565 4.885 4.320 0.000 0.000 0.301 22 A C -0.273 177.407 177.584 0.160 0.000 1.041 22 A CA -0.498 51.630 52.037 0.151 0.000 0.711 22 A CB 0.726 19.834 19.000 0.181 0.000 1.240 22 A HN 0.421 nan 8.150 nan 0.000 0.420 23 S N 1.488 117.281 115.700 0.155 0.000 2.558 23 S HA 0.207 4.677 4.470 0.000 0.000 0.291 23 S C 0.327 174.903 174.600 -0.039 0.000 1.306 23 S CA 0.108 58.394 58.200 0.143 0.000 1.056 23 S CB -0.034 63.330 63.200 0.274 0.000 0.836 23 S HN 0.501 nan 8.310 nan 0.000 0.504 24 I N 3.767 124.235 120.570 -0.169 0.000 2.379 24 I HA 0.178 4.348 4.170 0.000 0.000 0.290 24 I C -1.931 173.966 176.117 -0.366 0.000 1.063 24 I CA -1.962 59.064 61.300 -0.457 0.000 1.351 24 I CB 0.528 38.324 38.000 -0.340 0.000 1.410 24 I HN 0.399 nan 8.210 nan 0.000 0.505 25 P HA 0.054 nan 4.420 nan 0.000 0.246 25 P C -0.897 176.261 177.300 -0.236 0.000 1.686 25 P CA 0.001 62.936 63.100 -0.275 0.000 0.867 25 P CB -0.416 31.123 31.700 -0.267 0.000 1.733 26 D N -1.867 118.415 120.400 -0.197 0.000 2.607 26 D HA 0.122 4.762 4.640 0.000 0.000 0.253 26 D C 0.500 176.768 176.300 -0.052 0.000 1.171 26 D CA -0.418 53.505 54.000 -0.128 0.000 1.084 26 D CB -0.077 40.661 40.800 -0.103 0.000 1.203 26 D HN -0.244 nan 8.370 nan 0.000 0.629 27 D N -0.878 119.508 120.400 -0.023 0.000 2.340 27 D HA 0.117 4.757 4.640 0.000 0.000 0.220 27 D C 0.439 176.751 176.300 0.019 0.000 1.039 27 D CA 0.327 54.325 54.000 -0.002 0.000 0.866 27 D CB 0.396 41.198 40.800 0.003 0.000 0.913 27 D HN 0.357 nan 8.370 nan 0.000 0.523 28 I N 2.240 122.829 120.570 0.032 0.000 2.410 28 I HA 0.018 4.188 4.170 0.000 0.000 0.288 28 I C 0.124 176.325 176.117 0.140 0.000 1.106 28 I CA -0.081 61.269 61.300 0.083 0.000 1.389 28 I CB -0.267 37.783 38.000 0.082 0.000 1.561 28 I HN -0.215 nan 8.210 nan 0.000 0.605 29 T N -0.490 114.132 114.554 0.113 0.000 2.992 29 T HA 0.353 4.703 4.350 0.000 0.000 0.299 29 T C 0.093 174.956 174.700 0.271 0.000 1.027 29 T CA -0.558 61.648 62.100 0.177 0.000 1.001 29 T CB 0.107 69.018 68.868 0.072 0.000 1.005 29 T HN 0.352 nan 8.240 nan 0.000 0.599 30 E N 1.969 122.365 120.200 0.326 0.000 2.227 30 E HA 0.364 4.714 4.350 0.000 0.000 0.268 30 E C 0.014 176.803 176.600 0.316 0.000 0.990 30 E CA -1.149 55.397 56.400 0.244 0.000 0.856 30 E CB 1.651 31.288 29.700 -0.106 0.000 1.159 30 E HN 0.463 nan 8.360 nan 0.000 0.401 31 R N 2.347 122.868 120.500 0.034 0.000 2.449 31 R HA 0.069 4.409 4.340 0.000 0.000 0.296 31 R C 0.184 176.482 176.300 -0.003 0.000 1.047 31 R CA 0.453 56.446 56.100 -0.178 0.000 1.018 31 R CB 0.052 30.114 30.300 -0.398 0.000 0.962 31 R HN 0.580 nan 8.270 nan 0.000 0.428 32 H N 0.976 120.028 119.070 -0.030 0.000 3.015 32 H HA 0.451 5.007 4.556 0.000 0.000 0.282 32 H C -0.999 174.368 175.328 0.065 0.000 1.508 32 H CA -0.920 55.153 56.048 0.041 0.000 1.209 32 H CB 1.109 30.962 29.762 0.152 0.000 1.869 32 H HN 0.182 nan 8.280 nan 0.000 0.591 33 I N 0.990 121.708 120.570 0.247 0.000 2.785 33 I HA 0.300 4.470 4.170 0.000 0.000 0.302 33 I C -0.751 175.507 176.117 0.235 0.000 1.069 33 I CA -0.920 60.476 61.300 0.161 0.000 1.045 33 I CB 2.013 40.125 38.000 0.187 0.000 1.236 33 I HN 0.369 nan 8.210 nan 0.000 0.429 34 L N 4.905 126.222 121.223 0.156 0.000 2.313 34 L HA 0.522 4.862 4.340 0.000 0.000 0.283 34 L C -0.237 176.687 176.870 0.089 0.000 1.013 34 L CA -0.348 54.581 54.840 0.148 0.000 0.816 34 L CB 1.162 43.308 42.059 0.145 0.000 1.236 34 L HN 0.523 nan 8.230 nan 0.000 0.419 35 K N 3.030 123.475 120.400 0.074 0.000 2.501 35 K HA 0.472 4.792 4.320 0.000 0.000 0.252 35 K C -1.383 175.286 176.600 0.114 0.000 0.934 35 K CA -0.647 55.676 56.287 0.060 0.000 0.797 35 K CB 1.990 34.467 32.500 -0.039 0.000 1.270 35 K HN 0.613 nan 8.250 nan 0.000 0.431 36 Q N 2.440 122.296 119.800 0.094 0.000 2.245 36 Q HA 0.238 4.578 4.340 0.000 0.000 0.256 36 Q C -1.115 174.949 176.000 0.106 0.000 0.942 36 Q CA -0.599 55.262 55.803 0.096 0.000 0.896 36 Q CB 1.573 30.344 28.738 0.054 0.000 1.272 36 Q HN 0.530 nan 8.270 nan 0.000 0.442 37 E N 2.122 122.400 120.200 0.130 0.000 2.234 37 E HA 0.301 4.651 4.350 0.000 0.000 0.266 37 E C -1.278 175.357 176.600 0.060 0.000 0.877 37 E CA -0.409 56.062 56.400 0.119 0.000 0.758 37 E CB 2.106 31.943 29.700 0.230 0.000 1.170 37 E HN 0.710 nan 8.360 nan 0.000 0.415 38 T N -0.528 114.042 114.554 0.027 0.000 2.771 38 T HA 0.611 4.961 4.350 0.000 0.000 0.281 38 T C -0.017 174.663 174.700 -0.032 0.000 0.982 38 T CA -0.819 61.277 62.100 -0.007 0.000 0.978 38 T CB 1.028 69.888 68.868 -0.013 0.000 0.930 38 T HN 0.115 nan 8.240 nan 0.000 0.447 39 S N 2.307 117.977 115.700 -0.050 0.000 2.478 39 S HA 0.668 5.138 4.470 0.000 0.000 0.312 39 S C -0.413 174.083 174.600 -0.175 0.000 1.094 39 S CA -0.906 57.226 58.200 -0.113 0.000 1.081 39 S CB 1.437 64.639 63.200 0.004 0.000 1.007 39 S HN 0.740 nan 8.310 nan 0.000 0.475 40 S N 2.352 117.837 115.700 -0.358 0.000 2.519 40 S HA 0.589 5.059 4.470 0.000 0.000 0.309 40 S C -1.462 172.856 174.600 -0.469 0.000 1.100 40 S CA -0.549 57.487 58.200 -0.275 0.000 1.059 40 S CB 0.510 63.610 63.200 -0.167 0.000 1.008 40 S HN 0.682 nan 8.310 nan 0.000 0.478 41 Y N 1.856 122.167 120.300 0.018 0.000 2.331 41 Y HA 0.365 4.915 4.550 0.000 0.000 0.326 41 Y C -0.138 175.744 175.900 -0.030 0.000 1.020 41 Y CA -0.968 57.133 58.100 0.002 0.000 1.136 41 Y CB 1.484 39.951 38.460 0.012 0.000 1.157 41 Y HN 0.516 nan 8.280 nan 0.000 0.444 42 N N 5.598 124.382 118.700 0.139 0.000 2.609 42 N HA 0.361 5.101 4.740 0.000 0.000 0.234 42 N C -1.086 174.434 175.510 0.016 0.000 1.001 42 N CA -0.220 52.858 53.050 0.047 0.000 0.926 42 N CB 1.182 39.685 38.487 0.028 0.000 1.130 42 N HN 0.565 nan 8.380 nan 0.000 0.510 43 L N 0.902 122.089 121.223 -0.062 0.000 2.334 43 L HA 0.387 4.727 4.340 0.000 0.000 0.277 43 L C 0.899 177.724 176.870 -0.074 0.000 1.075 43 L CA -0.563 54.204 54.840 -0.121 0.000 0.804 43 L CB 1.260 43.086 42.059 -0.388 0.000 1.174 43 L HN 0.172 nan 8.230 nan 0.000 0.438 44 E N 1.574 121.774 120.200 0.000 0.000 2.216 44 E HA 0.353 4.703 4.350 0.000 0.000 0.279 44 E C -1.014 175.638 176.600 0.087 0.000 0.997 44 E CA -0.662 55.754 56.400 0.027 0.000 0.817 44 E CB 2.433 32.154 29.700 0.034 0.000 1.096 44 E HN 0.262 nan 8.360 nan 0.000 0.393 45 V N 2.613 122.570 119.914 0.073 0.000 2.546 45 V HA 0.096 4.216 4.120 0.000 0.000 0.284 45 V C 0.758 176.935 176.094 0.139 0.000 1.050 45 V CA -0.540 61.854 62.300 0.156 0.000 0.981 45 V CB 1.171 33.072 31.823 0.129 0.000 0.990 45 V HN 0.777 nan 8.190 nan 0.000 0.474 46 S N 2.836 118.637 115.700 0.168 0.000 2.640 46 S HA 0.183 4.653 4.470 0.000 0.000 0.262 46 S C 0.955 175.613 174.600 0.096 0.000 1.232 46 S CA -0.177 58.089 58.200 0.110 0.000 0.988 46 S CB 0.581 63.841 63.200 0.100 0.000 1.034 46 S HN 0.708 nan 8.310 nan 0.000 0.569 47 E N 0.988 121.229 120.200 0.069 0.000 2.160 47 E HA -0.117 4.233 4.350 0.000 0.000 0.195 47 E C 2.189 178.821 176.600 0.054 0.000 0.991 47 E CA 1.584 58.015 56.400 0.052 0.000 0.810 47 E CB -0.506 29.217 29.700 0.037 0.000 0.742 47 E HN 0.778 nan 8.360 nan 0.000 0.466 48 S N -0.440 115.301 115.700 0.070 0.000 2.481 48 S HA 0.031 4.501 4.470 0.000 0.000 0.231 48 S C 1.893 176.526 174.600 0.054 0.000 0.996 48 S CA 0.438 58.670 58.200 0.053 0.000 0.942 48 S CB -0.429 62.819 63.200 0.081 0.000 0.768 48 S HN 0.436 nan 8.310 nan 0.000 0.520 49 G N 0.220 109.087 108.800 0.111 0.000 2.187 49 G HA2 -0.256 3.704 3.960 0.000 0.000 0.261 49 G HA3 -0.256 3.704 3.960 0.000 0.000 0.261 49 G C 0.136 175.149 174.900 0.188 0.000 1.000 49 G CA 0.533 45.725 45.100 0.153 0.000 0.718 49 G HN 0.695 nan 8.290 nan 0.000 0.519 50 S N -1.059 114.719 115.700 0.129 0.000 2.648 50 S HA 0.941 5.411 4.470 0.000 0.000 0.305 50 S C 0.391 174.895 174.600 -0.160 0.000 1.094 50 S CA 0.216 58.404 58.200 -0.019 0.000 0.983 50 S CB 2.210 65.363 63.200 -0.078 0.000 1.101 50 S HN 1.758 nan 8.310 nan 0.000 0.514 51 G N -0.063 108.379 108.800 -0.597 0.000 2.387 51 G HA2 0.485 4.445 3.960 0.000 0.000 0.294 51 G HA3 0.485 4.445 3.960 0.000 0.000 0.294 51 G C -2.186 172.435 174.900 -0.465 0.000 1.509 51 G CA -0.463 44.221 45.100 -0.694 0.000 0.806 51 G HN 0.670 nan 8.290 nan 0.000 0.546 52 V N 0.480 120.316 119.914 -0.130 0.000 2.656 52 V HA 0.682 4.802 4.120 0.000 0.000 0.307 52 V C -0.837 175.380 176.094 0.205 0.000 1.051 52 V CA -0.853 61.464 62.300 0.027 0.000 0.893 52 V CB 1.691 33.455 31.823 -0.099 0.000 0.999 52 V HN 0.722 nan 8.190 nan 0.000 0.426 53 L N 5.368 126.707 121.223 0.194 0.000 2.305 53 L HA 0.640 4.980 4.340 0.000 0.000 0.284 53 L C -0.423 176.450 176.870 0.003 0.000 1.013 53 L CA -0.082 54.857 54.840 0.165 0.000 0.819 53 L CB 1.756 43.899 42.059 0.140 0.000 1.227 53 L HN 0.472 nan 8.230 nan 0.000 0.417 54 V N 4.592 124.494 119.914 -0.021 0.000 2.334 54 V HA 0.378 4.498 4.120 0.000 0.000 0.281 54 V C -0.266 175.599 176.094 -0.381 0.000 1.016 54 V CA -0.563 61.615 62.300 -0.203 0.000 0.832 54 V CB 1.178 32.900 31.823 -0.168 0.000 0.999 54 V HN 0.836 nan 8.190 nan 0.000 0.439 55 C N 4.930 123.943 119.300 -0.478 0.000 2.366 55 C HA 0.622 5.082 4.460 0.000 0.000 0.345 55 C C 0.103 174.790 174.990 -0.505 0.000 1.209 55 C CA -0.694 58.025 59.018 -0.498 0.000 2.050 55 C CB 0.592 27.856 27.740 -0.794 0.000 2.359 55 C HN 0.767 nan 8.230 nan 0.000 0.527 56 F N 2.010 122.057 119.950 0.161 0.000 2.438 56 F HA 0.286 4.813 4.527 0.000 0.000 0.315 56 F C -1.198 174.730 175.800 0.214 0.000 1.258 56 F CA -1.977 56.129 58.000 0.178 0.000 1.180 56 F CB 0.030 39.149 39.000 0.198 0.000 1.412 56 F HN 0.470 nan 8.300 nan 0.000 0.544 57 P HA -0.176 nan 4.420 nan 0.000 0.219 57 P C 1.449 178.869 177.300 0.200 0.000 1.144 57 P CA 1.454 64.755 63.100 0.335 0.000 0.806 57 P CB 0.291 32.129 31.700 0.229 0.000 0.771 58 G N -1.098 107.805 108.800 0.171 0.000 3.126 58 G HA2 0.337 4.297 3.960 0.000 0.000 0.224 58 G HA3 0.337 4.297 3.960 0.000 0.000 0.224 58 G C 0.510 175.469 174.900 0.098 0.000 1.142 58 G CA 0.192 45.349 45.100 0.095 0.000 0.759 58 G HN 0.433 nan 8.290 nan 0.000 0.550 59 A N 1.211 124.129 122.820 0.162 0.000 2.454 59 A HA 0.543 4.864 4.320 0.000 0.000 0.260 59 A C -0.908 176.752 177.584 0.128 0.000 1.106 59 A CA -0.900 51.221 52.037 0.139 0.000 0.780 59 A CB 0.971 20.071 19.000 0.166 0.000 1.044 59 A HN 0.102 nan 8.150 nan 0.000 0.498 60 P HA 0.026 nan 4.420 nan 0.000 0.222 60 P C 1.176 178.611 177.300 0.225 0.000 1.153 60 P CA 1.119 64.328 63.100 0.181 0.000 0.798 60 P CB 0.087 31.853 31.700 0.110 0.000 0.796 61 G N 0.103 108.971 108.800 0.114 0.000 2.527 61 G HA2 0.127 4.087 3.960 0.000 0.000 0.279 61 G HA3 0.127 4.087 3.960 0.000 0.000 0.279 61 G C 0.721 175.675 174.900 0.089 0.000 1.374 61 G CA 0.286 45.415 45.100 0.049 0.000 1.053 61 G HN 0.180 nan 8.290 nan 0.000 0.539 62 S N -1.582 114.128 115.700 0.017 0.000 2.554 62 S HA 0.254 4.724 4.470 0.000 0.000 0.226 62 S C 0.755 175.397 174.600 0.070 0.000 0.980 62 S CA -0.363 57.867 58.200 0.050 0.000 0.939 62 S CB 0.393 63.589 63.200 -0.007 0.000 0.832 62 S HN 0.416 nan 8.310 nan 0.000 0.486 63 R N 2.082 122.591 120.500 0.014 0.000 2.230 63 R HA 0.417 4.757 4.340 0.000 0.000 0.337 63 R C 0.713 177.126 176.300 0.187 0.000 1.063 63 R CA -0.177 55.944 56.100 0.036 0.000 0.935 63 R CB 0.383 30.526 30.300 -0.261 0.000 1.121 63 R HN 0.530 nan 8.270 nan 0.000 0.486 64 I N -1.701 119.096 120.570 0.379 0.000 4.018 64 I HA 0.437 4.607 4.170 0.000 0.000 0.337 64 I C 0.513 177.105 176.117 0.791 0.000 1.327 64 I CA -0.217 61.402 61.300 0.533 0.000 1.100 64 I CB 0.953 39.202 38.000 0.416 0.000 1.025 64 I HN 0.485 nan 8.210 nan 0.000 0.396 65 G N 1.021 110.286 108.800 0.776 0.000 2.619 65 G HA2 0.770 4.730 3.960 0.000 0.000 0.305 65 G HA3 0.770 4.730 3.960 0.000 0.000 0.305 65 G C -2.047 173.228 174.900 0.624 0.000 1.330 65 G CA -0.256 45.215 45.100 0.618 0.000 0.789 65 G HN 0.473 nan 8.290 nan 0.000 0.487 66 A N -0.405 122.609 122.820 0.323 0.000 2.565 66 A HA 0.678 4.998 4.320 0.000 0.000 0.298 66 A C -1.500 176.165 177.584 0.135 0.000 1.062 66 A CA -0.496 51.664 52.037 0.205 0.000 0.723 66 A CB 1.058 20.215 19.000 0.262 0.000 1.282 66 A HN 1.159 nan 8.150 nan 0.000 0.400 67 H N 1.858 120.809 119.070 -0.198 0.000 2.481 67 H HA 0.668 5.224 4.556 0.000 0.000 0.333 67 H C -1.632 173.499 175.328 -0.328 0.000 1.066 67 H CA -0.271 55.678 56.048 -0.165 0.000 1.209 67 H CB 0.866 30.508 29.762 -0.199 0.000 1.445 67 H HN 0.625 nan 8.280 nan 0.000 0.488 68 Y N 2.934 122.962 120.300 -0.453 0.000 2.509 68 Y HA 0.445 4.995 4.550 0.000 0.000 0.341 68 Y C 0.192 175.699 175.900 -0.655 0.000 1.038 68 Y CA -0.840 56.951 58.100 -0.514 0.000 1.089 68 Y CB 1.675 39.917 38.460 -0.363 0.000 1.241 68 Y HN 0.489 nan 8.280 nan 0.000 0.468 69 R N 0.789 121.062 120.500 -0.378 0.000 2.803 69 R HA 0.346 4.686 4.340 0.000 0.000 0.276 69 R C -1.764 174.390 176.300 -0.243 0.000 0.978 69 R CA -0.954 54.994 56.100 -0.254 0.000 0.939 69 R CB 1.777 31.987 30.300 -0.149 0.000 1.179 69 R HN 0.688 nan 8.270 nan 0.000 0.472 70 W N 2.750 123.998 121.300 -0.086 0.000 2.316 70 W HA 0.152 4.812 4.660 0.000 0.000 0.311 70 W C 0.469 176.965 176.519 -0.038 0.000 1.217 70 W CA -0.388 56.919 57.345 -0.064 0.000 1.199 70 W CB 0.596 30.005 29.460 -0.086 0.000 1.202 70 W HN 0.540 nan 8.180 nan 0.000 0.528 71 N N 1.726 120.548 118.700 0.203 0.000 2.453 71 N HA 0.114 4.855 4.740 0.000 0.000 0.253 71 N C 0.926 176.514 175.510 0.129 0.000 1.252 71 N CA 0.295 53.420 53.050 0.125 0.000 0.917 71 N CB 0.496 39.034 38.487 0.085 0.000 1.117 71 N HN 0.564 nan 8.380 nan 0.000 0.442 72 A N 1.036 123.903 122.820 0.079 0.000 2.093 72 A HA -0.286 4.034 4.320 0.000 0.000 0.222 72 A C 1.749 179.354 177.584 0.036 0.000 1.162 72 A CA 1.800 53.869 52.037 0.053 0.000 0.655 72 A CB -0.793 18.227 19.000 0.034 0.000 0.805 72 A HN 0.793 nan 8.150 nan 0.000 0.461 73 N N -0.656 118.073 118.700 0.049 0.000 2.336 73 N HA -0.021 4.719 4.740 0.000 0.000 0.189 73 N C 0.038 175.562 175.510 0.022 0.000 1.113 73 N CA 0.399 53.466 53.050 0.028 0.000 0.858 73 N CB -0.145 38.361 38.487 0.031 0.000 0.970 73 N HN 0.373 nan 8.380 nan 0.000 0.471 74 Q N -1.122 118.712 119.800 0.058 0.000 2.480 74 Q HA -0.205 4.135 4.340 0.000 0.000 0.265 74 Q C 0.418 176.489 176.000 0.117 0.000 1.072 74 Q CA 1.117 56.923 55.803 0.005 0.000 1.018 74 Q CB -2.526 26.073 28.738 -0.232 0.000 1.433 74 Q HN 0.345 nan 8.270 nan 0.000 0.513 75 T N -1.605 113.064 114.554 0.192 0.000 2.852 75 T HA 0.223 4.573 4.350 0.000 0.000 0.256 75 T C 0.851 175.694 174.700 0.238 0.000 1.038 75 T CA 1.242 63.438 62.100 0.159 0.000 1.141 75 T CB 0.322 69.245 68.868 0.091 0.000 0.869 75 T HN 0.554 nan 8.240 nan 0.000 0.439 76 G N 0.059 109.006 108.800 0.245 0.000 2.749 76 G HA2 0.575 4.535 3.960 0.000 0.000 0.300 76 G HA3 0.575 4.535 3.960 0.000 0.000 0.300 76 G C -2.057 172.769 174.900 -0.123 0.000 1.352 76 G CA -0.629 44.520 45.100 0.083 0.000 0.789 76 G HN 0.081 nan 8.290 nan 0.000 0.509 77 L N 0.190 121.225 121.223 -0.314 0.000 2.344 77 L HA 0.608 4.948 4.340 0.000 0.000 0.272 77 L C -0.036 176.760 176.870 -0.123 0.000 1.035 77 L CA -0.858 53.745 54.840 -0.395 0.000 0.807 77 L CB 1.487 43.243 42.059 -0.506 0.000 1.237 77 L HN 0.619 nan 8.230 nan 0.000 0.442 78 E N 1.889 122.026 120.200 -0.104 0.000 2.220 78 E HA 0.211 4.561 4.350 0.000 0.000 0.256 78 E C -1.247 175.274 176.600 -0.132 0.000 0.881 78 E CA -0.613 55.749 56.400 -0.063 0.000 0.766 78 E CB 1.710 31.366 29.700 -0.072 0.000 1.187 78 E HN 0.300 nan 8.360 nan 0.000 0.419 79 F N 3.129 122.904 119.950 -0.292 0.000 2.578 79 F HA -0.027 4.500 4.527 0.000 0.000 0.376 79 F C 0.891 176.427 175.800 -0.439 0.000 1.085 79 F CA 0.597 58.231 58.000 -0.610 0.000 1.260 79 F CB 0.677 39.333 39.000 -0.574 0.000 1.095 79 F HN 0.510 nan 8.300 nan 0.000 0.573 80 D N 2.546 122.156 120.400 -1.316 0.000 2.584 80 D HA 0.101 4.741 4.640 0.000 0.000 0.254 80 D C -0.550 175.027 176.300 -1.205 0.000 1.085 80 D CA 1.091 54.533 54.000 -0.930 0.000 0.971 80 D CB 0.223 40.701 40.800 -0.537 0.000 1.103 80 D HN 0.706 nan 8.370 nan 0.000 0.453 81 Q N -2.134 116.816 119.800 -1.417 0.000 2.702 81 Q HA 0.292 4.632 4.340 0.000 0.000 0.289 81 Q C -1.506 174.230 176.000 -0.439 0.000 0.923 81 Q CA -1.036 54.289 55.803 -0.797 0.000 0.787 81 Q CB 0.381 28.938 28.738 -0.302 0.000 1.476 81 Q HN 0.118 nan 8.270 nan 0.000 0.402 82 W N 1.061 122.393 121.300 0.053 0.000 2.150 82 W HA 0.421 5.082 4.660 0.000 0.000 0.341 82 W C -0.185 176.299 176.519 -0.057 0.000 1.276 82 W CA -0.450 56.973 57.345 0.130 0.000 1.238 82 W CB 0.632 30.198 29.460 0.177 0.000 1.128 82 W HN 0.361 nan 8.180 nan 0.000 0.581 83 L N 3.277 124.665 121.223 0.275 0.000 2.264 83 L HA 0.315 4.655 4.340 0.000 0.000 0.287 83 L C 0.076 177.200 176.870 0.422 0.000 1.039 83 L CA -0.298 54.592 54.840 0.082 0.000 0.829 83 L CB 0.246 42.380 42.059 0.125 0.000 1.211 83 L HN 0.533 nan 8.230 nan 0.000 0.427 84 E N 1.200 121.717 120.200 0.529 0.000 2.390 84 E HA 0.477 4.827 4.350 0.000 0.000 0.249 84 E C -0.502 176.295 176.600 0.328 0.000 0.981 84 E CA -0.781 55.844 56.400 0.375 0.000 0.860 84 E CB 1.497 31.351 29.700 0.257 0.000 1.278 84 E HN 0.394 nan 8.360 nan 0.000 0.416 85 T N 0.071 114.735 114.554 0.182 0.000 2.909 85 T HA 0.045 4.395 4.350 0.000 0.000 0.286 85 T C 1.338 176.068 174.700 0.051 0.000 1.002 85 T CA -0.286 61.878 62.100 0.107 0.000 1.074 85 T CB 1.393 70.315 68.868 0.090 0.000 0.984 85 T HN 0.603 nan 8.240 nan 0.000 0.495 86 S N 1.629 117.327 115.700 -0.004 0.000 2.380 86 S HA -0.225 4.245 4.470 0.000 0.000 0.229 86 S C 0.787 175.391 174.600 0.007 0.000 1.043 86 S CA 1.014 59.200 58.200 -0.023 0.000 1.038 86 S CB -0.416 62.762 63.200 -0.036 0.000 0.872 86 S HN 0.774 nan 8.310 nan 0.000 0.456 87 Q N 1.028 120.837 119.800 0.016 0.000 2.282 87 Q HA 0.327 4.667 4.340 0.000 0.000 0.260 87 Q C -1.701 174.307 176.000 0.014 0.000 0.964 87 Q CA -0.697 55.118 55.803 0.019 0.000 0.880 87 Q CB 1.241 29.997 28.738 0.031 0.000 1.286 87 Q HN 0.206 nan 8.270 nan 0.000 0.445 88 D N 3.887 124.294 120.400 0.012 0.000 2.374 88 D HA 0.078 4.718 4.640 0.000 0.000 0.240 88 D C 0.788 177.093 176.300 0.009 0.000 1.229 88 D CA 0.201 54.202 54.000 0.000 0.000 0.895 88 D CB 0.697 41.494 40.800 -0.006 0.000 1.046 88 D HN 0.653 nan 8.370 nan 0.000 0.498 89 L N 3.595 124.816 121.223 -0.004 0.000 2.201 89 L HA -0.163 4.177 4.340 0.000 0.000 0.212 89 L C 2.220 179.152 176.870 0.103 0.000 1.105 89 L CA 0.910 55.785 54.840 0.058 0.000 0.775 89 L CB -0.227 41.764 42.059 -0.114 0.000 0.913 89 L HN 0.448 nan 8.230 nan 0.000 0.440 90 K N 0.012 120.421 120.400 0.014 0.000 2.555 90 K HA -0.117 4.203 4.320 0.000 0.000 0.193 90 K C 1.466 178.047 176.600 -0.032 0.000 1.032 90 K CA 0.779 57.060 56.287 -0.010 0.000 1.004 90 K CB -0.070 32.404 32.500 -0.043 0.000 0.804 90 K HN 0.275 nan 8.250 nan 0.000 0.496 91 K N 0.130 120.509 120.400 -0.034 0.000 2.361 91 K HA 0.119 4.439 4.320 0.000 0.000 0.196 91 K C 1.497 178.017 176.600 -0.134 0.000 1.039 91 K CA 0.698 56.944 56.287 -0.068 0.000 1.001 91 K CB 0.508 32.978 32.500 -0.051 0.000 0.795 91 K HN 0.271 nan 8.250 nan 0.000 0.495 92 A N 0.102 122.806 122.820 -0.195 0.000 2.226 92 A HA 0.326 4.646 4.320 0.000 0.000 0.207 92 A C 0.011 177.084 177.584 -0.851 0.000 1.293 92 A CA -0.158 51.553 52.037 -0.544 0.000 0.968 92 A CB 0.540 19.120 19.000 -0.701 0.000 1.044 92 A HN 0.082 nan 8.150 nan 0.000 0.493 93 F N -0.808 119.113 119.950 -0.048 0.000 2.588 93 F HA 0.461 4.989 4.527 0.000 0.000 0.310 93 F C 0.587 176.347 175.800 -0.068 0.000 1.082 93 F CA -1.035 56.945 58.000 -0.033 0.000 0.929 93 F CB 1.564 40.553 39.000 -0.018 0.000 1.254 93 F HN -0.144 nan 8.300 nan 0.000 0.455 94 N N 0.325 119.088 118.700 0.105 0.000 2.414 94 N HA 0.078 4.818 4.740 0.000 0.000 0.177 94 N C -0.995 174.303 175.510 -0.353 0.000 1.062 94 N CA 0.582 53.537 53.050 -0.158 0.000 0.890 94 N CB 0.329 38.683 38.487 -0.222 0.000 1.070 94 N HN 0.456 nan 8.380 nan 0.000 0.454 95 Y N -0.805 119.583 120.300 0.146 0.000 2.524 95 Y HA 0.676 5.226 4.550 0.000 0.000 0.347 95 Y C 0.419 176.467 175.900 0.245 0.000 1.005 95 Y CA -1.139 57.067 58.100 0.177 0.000 1.025 95 Y CB 2.509 41.054 38.460 0.142 0.000 1.275 95 Y HN -0.115 nan 8.280 nan 0.000 0.460 96 G N 1.707 110.767 108.800 0.435 0.000 2.732 96 G HA2 0.705 4.665 3.960 0.000 0.000 0.296 96 G HA3 0.705 4.665 3.960 0.000 0.000 0.296 96 G C -1.872 173.088 174.900 0.101 0.000 1.448 96 G CA -1.177 44.093 45.100 0.283 0.000 0.911 96 G HN 0.519 nan 8.290 nan 0.000 0.528 97 R N -0.238 120.210 120.500 -0.087 0.000 2.854 97 R HA 0.672 5.012 4.340 0.000 0.000 0.271 97 R C -1.119 175.158 176.300 -0.038 0.000 0.996 97 R CA -0.977 55.021 56.100 -0.170 0.000 0.961 97 R CB 2.461 32.492 30.300 -0.448 0.000 1.182 97 R HN 0.395 nan 8.270 nan 0.000 0.479 98 L N 2.695 123.881 121.223 -0.063 0.000 2.264 98 L HA 0.335 4.675 4.340 0.000 0.000 0.289 98 L C 0.304 177.106 176.870 -0.114 0.000 1.044 98 L CA 0.220 54.968 54.840 -0.154 0.000 0.807 98 L CB 0.796 42.767 42.059 -0.147 0.000 1.192 98 L HN 0.747 nan 8.230 nan 0.000 0.425 99 I N 2.162 122.658 120.570 -0.125 0.000 2.235 99 I HA 0.021 4.191 4.170 0.000 0.000 0.241 99 I C 0.476 176.599 176.117 0.009 0.000 1.085 99 I CA 0.961 62.267 61.300 0.010 0.000 1.378 99 I CB -0.169 37.855 38.000 0.040 0.000 1.076 99 I HN 0.795 nan 8.210 nan 0.000 0.415 100 S N -0.146 115.498 115.700 -0.094 0.000 2.552 100 S HA 0.649 5.119 4.470 0.000 0.000 0.272 100 S C -0.718 173.792 174.600 -0.149 0.000 1.150 100 S CA -1.007 57.136 58.200 -0.095 0.000 0.849 100 S CB 2.817 65.971 63.200 -0.077 0.000 1.113 100 S HN 0.291 nan 8.310 nan 0.000 0.458 101 R N 0.569 120.996 120.500 -0.123 0.000 2.739 101 R HA 0.717 5.057 4.340 0.000 0.000 0.271 101 R C -2.173 174.042 176.300 -0.142 0.000 1.010 101 R CA -0.737 55.262 56.100 -0.168 0.000 0.897 101 R CB 1.753 31.942 30.300 -0.185 0.000 1.236 101 R HN 0.893 nan 8.270 nan 0.000 0.466 102 K N 2.902 123.163 120.400 -0.232 0.000 2.571 102 K HA 0.226 4.546 4.320 0.000 0.000 0.252 102 K C -2.035 174.420 176.600 -0.240 0.000 0.956 102 K CA -0.611 55.573 56.287 -0.172 0.000 0.822 102 K CB 1.183 33.587 32.500 -0.161 0.000 1.286 102 K HN 0.475 nan 8.250 nan 0.000 0.439 103 Y N 1.477 121.746 120.300 -0.051 0.000 2.342 103 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 103 Y C 0.161 176.030 175.900 -0.052 0.000 1.067 103 Y CA -0.612 57.477 58.100 -0.017 0.000 1.128 103 Y CB 1.346 39.817 38.460 0.019 0.000 1.200 103 Y HN 0.438 nan 8.280 nan 0.000 0.464 104 D N 3.998 124.465 120.400 0.111 0.000 2.440 104 D HA 0.406 5.046 4.640 0.000 0.000 0.239 104 D C -1.116 175.230 176.300 0.077 0.000 1.084 104 D CA -0.208 53.826 54.000 0.057 0.000 0.843 104 D CB 0.847 41.663 40.800 0.026 0.000 1.097 104 D HN 0.525 nan 8.370 nan 0.000 0.531 105 I N 4.137 124.748 120.570 0.068 0.000 2.382 105 I HA 0.290 4.460 4.170 0.000 0.000 0.286 105 I C 0.192 176.331 176.117 0.037 0.000 1.002 105 I CA -0.474 60.857 61.300 0.053 0.000 1.135 105 I CB 1.495 39.527 38.000 0.053 0.000 1.288 105 I HN 0.328 nan 8.210 nan 0.000 0.448 106 Q N 3.886 123.697 119.800 0.017 0.000 2.814 106 Q HA 0.546 4.886 4.340 0.000 0.000 0.322 106 Q C -1.299 174.691 176.000 -0.015 0.000 0.861 106 Q CA -1.098 54.712 55.803 0.012 0.000 0.773 106 Q CB 1.717 30.470 28.738 0.025 0.000 1.423 106 Q HN 0.532 nan 8.270 nan 0.000 0.495 107 S N -0.192 115.501 115.700 -0.012 0.000 2.480 107 S HA 0.428 4.898 4.470 0.000 0.000 0.286 107 S C 0.090 174.684 174.600 -0.011 0.000 1.180 107 S CA -0.083 58.102 58.200 -0.025 0.000 1.075 107 S CB 1.149 64.337 63.200 -0.021 0.000 0.996 107 S HN 0.734 nan 8.310 nan 0.000 0.487 108 S N 1.761 117.453 115.700 -0.015 0.000 2.552 108 S HA 0.320 4.790 4.470 0.000 0.000 0.246 108 S C 0.281 174.879 174.600 -0.005 0.000 1.019 108 S CA -0.605 57.592 58.200 -0.006 0.000 1.045 108 S CB -0.496 62.701 63.200 -0.005 0.000 0.784 108 S HN 0.722 nan 8.310 nan 0.000 0.453 119 G N 0.652 109.465 108.800 0.022 0.000 2.352 119 G HA2 0.373 4.333 3.960 0.000 0.000 0.303 119 G HA3 0.373 4.333 3.960 0.000 0.000 0.303 119 G C -1.093 173.837 174.900 0.051 0.000 1.593 119 G CA -0.130 44.990 45.100 0.033 0.000 0.963 119 G HN 0.727 nan 8.290 nan 0.000 0.685 120 T N -1.688 112.904 114.554 0.063 0.000 2.888 120 T HA 0.866 5.216 4.350 0.000 0.000 0.288 120 T C -0.542 174.303 174.700 0.240 0.000 1.063 120 T CA -0.962 61.211 62.100 0.122 0.000 1.010 120 T CB 2.161 71.097 68.868 0.114 0.000 1.214 120 T HN 0.832 nan 8.240 nan 0.000 0.533 121 L N 1.316 122.709 121.223 0.283 0.000 2.436 121 L HA 0.565 4.905 4.340 0.000 0.000 0.268 121 L C -1.007 175.979 176.870 0.193 0.000 0.974 121 L CA -1.030 53.990 54.840 0.301 0.000 0.826 121 L CB 2.291 44.462 42.059 0.186 0.000 1.291 121 L HN 0.626 nan 8.230 nan 0.000 0.406 122 N N 1.970 120.683 118.700 0.021 0.000 2.362 122 N HA 0.802 5.542 4.740 0.000 0.000 0.298 122 N C -1.076 174.355 175.510 -0.132 0.000 1.048 122 N CA -0.293 52.602 53.050 -0.258 0.000 0.858 122 N CB 2.309 40.288 38.487 -0.847 0.000 1.218 122 N HN 0.690 nan 8.380 nan 0.000 0.488 123 A N 0.862 123.624 122.820 -0.096 0.000 2.427 123 A HA 0.895 5.215 4.320 0.000 0.000 0.298 123 A C -1.384 176.161 177.584 -0.064 0.000 1.036 123 A CA -0.598 51.402 52.037 -0.060 0.000 0.701 123 A CB 1.105 20.095 19.000 -0.018 0.000 1.250 123 A HN 0.670 nan 8.150 nan 0.000 0.412 124 A N 1.117 123.902 122.820 -0.057 0.000 2.520 124 A HA 0.781 5.101 4.320 0.000 0.000 0.298 124 A C -0.444 177.136 177.584 -0.008 0.000 1.051 124 A CA -0.384 51.631 52.037 -0.037 0.000 0.690 124 A CB 1.284 20.262 19.000 -0.036 0.000 1.281 124 A HN 0.817 nan 8.150 nan 0.000 0.402 125 T N 2.511 117.067 114.554 0.003 0.000 2.762 125 T HA 0.429 4.779 4.350 0.000 0.000 0.303 125 T C -0.705 174.041 174.700 0.077 0.000 0.977 125 T CA 0.323 62.437 62.100 0.022 0.000 0.961 125 T CB -0.574 68.287 68.868 -0.010 0.000 0.944 125 T HN 0.443 nan 8.240 nan 0.000 0.481 126 F N 3.217 123.135 119.950 -0.053 0.000 2.410 126 F HA 0.289 4.816 4.527 0.000 0.000 0.348 126 F C 0.946 176.732 175.800 -0.024 0.000 1.106 126 F CA -1.222 56.754 58.000 -0.039 0.000 1.163 126 F CB 0.848 39.823 39.000 -0.042 0.000 1.129 126 F HN 0.523 nan 8.300 nan 0.000 0.516 127 E N 4.611 124.405 120.200 -0.676 0.000 2.320 127 E HA 0.304 4.654 4.350 0.000 0.000 0.234 127 E C 0.341 176.552 176.600 -0.649 0.000 1.290 127 E CA -0.214 55.888 56.400 -0.497 0.000 1.545 127 E CB 0.057 29.571 29.700 -0.310 0.000 1.379 127 E HN 0.808 nan 8.360 nan 0.000 0.437 128 G N -0.035 108.250 108.800 -0.857 0.000 2.782 128 G HA2 0.324 4.284 3.960 0.000 0.000 0.304 128 G HA3 0.324 4.284 3.960 0.000 0.000 0.304 128 G C -0.586 174.369 174.900 0.092 0.000 1.315 128 G CA -0.575 44.286 45.100 -0.398 0.000 0.791 128 G HN 0.087 nan 8.290 nan 0.000 0.519 129 S N -0.596 115.255 115.700 0.252 0.000 2.645 129 S HA 0.215 4.685 4.470 0.000 0.000 0.266 129 S C 1.482 176.286 174.600 0.339 0.000 1.258 129 S CA -0.509 57.866 58.200 0.292 0.000 0.990 129 S CB 1.457 64.816 63.200 0.266 0.000 0.967 129 S HN 0.662 nan 8.310 nan 0.000 0.556 130 L N 2.422 123.799 121.223 0.257 0.000 2.079 130 L HA -0.105 4.235 4.340 0.000 0.000 0.210 130 L C 2.306 179.214 176.870 0.063 0.000 1.081 130 L CA 2.324 57.246 54.840 0.138 0.000 0.752 130 L CB -1.213 40.935 42.059 0.149 0.000 0.896 130 L HN 0.826 nan 8.230 nan 0.000 0.433 131 S N -1.812 113.956 115.700 0.112 0.000 2.481 131 S HA -0.100 4.370 4.470 0.000 0.000 0.231 131 S C 1.600 176.241 174.600 0.068 0.000 0.996 131 S CA 0.804 59.043 58.200 0.065 0.000 0.942 131 S CB -0.575 62.675 63.200 0.084 0.000 0.768 131 S HN 0.647 nan 8.310 nan 0.000 0.520 132 E N 0.757 121.044 120.200 0.145 0.000 2.502 132 E HA 0.169 4.519 4.350 0.000 0.000 0.194 132 E C -0.517 176.094 176.600 0.019 0.000 1.062 132 E CA -0.152 56.359 56.400 0.185 0.000 0.867 132 E CB 0.356 30.274 29.700 0.363 0.000 0.888 132 E HN 0.325 nan 8.360 nan 0.000 0.510 133 V N 2.114 121.899 119.914 -0.214 0.000 2.508 133 V HA -0.036 4.084 4.120 0.000 0.000 0.281 133 V C 1.157 177.111 176.094 -0.233 0.000 1.041 133 V CA 0.310 62.331 62.300 -0.466 0.000 1.016 133 V CB 1.237 32.760 31.823 -0.499 0.000 0.984 133 V HN 0.202 nan 8.190 nan 0.000 0.478 134 E N 2.276 122.355 120.200 -0.202 0.000 2.028 134 E HA -0.039 4.311 4.350 0.000 0.000 0.191 134 E C 0.707 177.248 176.600 -0.098 0.000 0.988 134 E CA 0.949 57.285 56.400 -0.106 0.000 0.799 134 E CB 0.168 29.825 29.700 -0.071 0.000 0.755 134 E HN 0.567 nan 8.360 nan 0.000 0.447 135 S N -1.021 114.610 115.700 -0.115 0.000 2.569 135 S HA 0.409 4.879 4.470 0.000 0.000 0.280 135 S C -0.440 174.110 174.600 -0.083 0.000 1.111 135 S CA -0.696 57.461 58.200 -0.072 0.000 0.887 135 S CB 1.130 64.307 63.200 -0.038 0.000 1.095 135 S HN 0.118 nan 8.310 nan 0.000 0.476 136 L N 2.656 123.866 121.223 -0.022 0.000 2.910 136 L HA 0.258 4.598 4.340 0.000 0.000 0.252 136 L C 0.271 177.251 176.870 0.182 0.000 1.195 136 L CA -0.066 54.776 54.840 0.005 0.000 1.003 136 L CB 0.408 42.414 42.059 -0.089 0.000 1.328 136 L HN 0.613 nan 8.230 nan 0.000 0.540 137 T N -0.840 113.797 114.554 0.138 0.000 2.939 137 T HA -0.172 4.178 4.350 0.000 0.000 0.319 137 T C 0.901 175.657 174.700 0.094 0.000 1.082 137 T CA 0.328 62.491 62.100 0.104 0.000 1.133 137 T CB 0.741 69.617 68.868 0.013 0.000 1.019 137 T HN 0.208 nan 8.240 nan 0.000 0.548 138 Y N 3.300 123.576 120.300 -0.040 0.000 2.151 138 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 138 Y C 2.147 178.026 175.900 -0.035 0.000 1.166 138 Y CA 1.833 59.912 58.100 -0.035 0.000 1.163 138 Y CB -0.134 38.273 38.460 -0.088 0.000 0.974 138 Y HN 0.606 nan 8.280 nan 0.000 0.511 139 N N -0.540 118.192 118.700 0.053 0.000 2.376 139 N HA -0.100 4.640 4.740 0.000 0.000 0.177 139 N C 1.862 177.329 175.510 -0.072 0.000 1.024 139 N CA 1.218 54.257 53.050 -0.019 0.000 0.893 139 N CB -0.254 38.264 38.487 0.051 0.000 0.980 139 N HN 0.492 nan 8.380 nan 0.000 0.439 140 S N 0.600 116.265 115.700 -0.058 0.000 2.562 140 S HA 0.130 4.600 4.470 0.000 0.000 0.221 140 S C 1.939 176.486 174.600 -0.089 0.000 0.975 140 S CA -0.086 58.078 58.200 -0.061 0.000 0.918 140 S CB -0.305 62.868 63.200 -0.045 0.000 0.772 140 S HN 0.172 nan 8.310 nan 0.000 0.531 141 L N 0.350 121.501 121.223 -0.121 0.000 2.131 141 L HA -0.019 4.321 4.340 0.000 0.000 0.210 141 L C 2.381 179.190 176.870 -0.102 0.000 1.092 141 L CA 1.051 55.813 54.840 -0.130 0.000 0.759 141 L CB -0.582 41.375 42.059 -0.170 0.000 0.903 141 L HN 0.382 nan 8.230 nan 0.000 0.435 142 M N -0.504 119.032 119.600 -0.106 0.000 2.549 142 M HA -0.070 4.410 4.480 0.000 0.000 0.260 142 M C 1.645 177.919 176.300 -0.043 0.000 1.076 142 M CA 1.011 56.264 55.300 -0.077 0.000 1.090 142 M CB -0.939 31.614 32.600 -0.078 0.000 1.418 142 M HN 0.265 nan 8.290 nan 0.000 0.486 143 S N -1.446 114.231 115.700 -0.038 0.000 2.651 143 S HA 0.326 4.796 4.470 0.000 0.000 0.246 143 S C 1.281 175.887 174.600 0.010 0.000 1.039 143 S CA -0.417 57.774 58.200 -0.014 0.000 1.013 143 S CB -0.264 62.925 63.200 -0.018 0.000 0.861 143 S HN 0.375 nan 8.310 nan 0.000 0.485 144 L N 0.825 122.060 121.223 0.020 0.000 2.446 144 L HA 0.266 4.606 4.340 0.000 0.000 0.219 144 L C 1.015 178.005 176.870 0.201 0.000 1.116 144 L CA 0.701 55.612 54.840 0.118 0.000 0.844 144 L CB 0.306 42.413 42.059 0.079 0.000 0.970 144 L HN 0.404 nan 8.230 nan 0.000 0.457 145 T N -2.553 112.052 114.554 0.086 0.000 2.885 145 T HA 0.233 4.583 4.350 0.000 0.000 0.322 145 T C 0.391 175.097 174.700 0.011 0.000 1.387 145 T CA -0.396 61.733 62.100 0.048 0.000 1.041 145 T CB 1.827 70.713 68.868 0.030 0.000 1.287 145 T HN -0.147 nan 8.240 nan 0.000 0.491 146 T N 1.696 116.249 114.554 -0.002 0.000 3.023 146 T HA 0.165 4.515 4.350 0.000 0.000 0.249 146 T C 0.732 175.418 174.700 -0.023 0.000 1.050 146 T CA -0.168 61.925 62.100 -0.011 0.000 1.088 146 T CB -0.079 68.784 68.868 -0.009 0.000 0.946 146 T HN 0.580 nan 8.240 nan 0.000 0.480 147 N N 3.793 122.476 118.700 -0.029 0.000 2.332 147 N HA -0.017 4.723 4.740 0.000 0.000 0.274 147 N C -1.726 173.754 175.510 -0.050 0.000 1.351 147 N CA -0.547 52.478 53.050 -0.041 0.000 0.875 147 N CB 0.988 39.446 38.487 -0.049 0.000 1.140 147 N HN 0.268 nan 8.380 nan 0.000 0.489 148 P HA -0.191 nan 4.420 nan 0.000 0.216 148 P C 0.728 177.974 177.300 -0.089 0.000 1.153 148 P CA 1.512 64.576 63.100 -0.059 0.000 0.858 148 P CB 0.260 31.930 31.700 -0.051 0.000 0.789 149 Q N -0.883 118.851 119.800 -0.110 0.000 2.253 149 Q HA 0.066 4.406 4.340 0.000 0.000 0.210 149 Q C 0.149 176.044 176.000 -0.175 0.000 0.907 149 Q CA 0.589 56.286 55.803 -0.176 0.000 0.948 149 Q CB -0.364 28.254 28.738 -0.200 0.000 1.033 149 Q HN 0.264 nan 8.270 nan 0.000 0.471 150 D N 1.164 121.494 120.400 -0.117 0.000 2.469 150 D HA 0.126 4.766 4.640 0.000 0.000 0.215 150 D C -0.145 176.111 176.300 -0.073 0.000 1.154 150 D CA 0.224 54.169 54.000 -0.091 0.000 0.832 150 D CB 0.691 41.454 40.800 -0.062 0.000 1.008 150 D HN 0.405 nan 8.370 nan 0.000 0.506 151 K N -1.383 118.968 120.400 -0.083 0.000 2.533 151 K HA 0.677 4.997 4.320 0.000 0.000 0.272 151 K C -1.354 175.205 176.600 -0.067 0.000 0.985 151 K CA -0.867 55.380 56.287 -0.067 0.000 0.876 151 K CB 2.397 34.864 32.500 -0.055 0.000 1.452 151 K HN -0.274 nan 8.250 nan 0.000 0.439 152 V N 2.075 121.958 119.914 -0.052 0.000 2.711 152 V HA 0.329 4.449 4.120 0.000 0.000 0.304 152 V C -1.638 174.436 176.094 -0.032 0.000 1.097 152 V CA -0.838 61.444 62.300 -0.031 0.000 0.906 152 V CB 1.960 33.782 31.823 -0.003 0.000 1.015 152 V HN 1.011 nan 8.190 nan 0.000 0.427 153 N N 3.202 121.890 118.700 -0.019 0.000 2.361 153 N HA 0.382 5.122 4.740 0.000 0.000 0.302 153 N C -0.132 175.400 175.510 0.035 0.000 1.074 153 N CA -0.741 52.298 53.050 -0.019 0.000 0.850 153 N CB 1.012 39.482 38.487 -0.028 0.000 1.228 153 N HN 0.466 nan 8.380 nan 0.000 0.491 154 N N -0.380 118.371 118.700 0.084 0.000 2.686 154 N HA -0.244 4.496 4.740 0.000 0.000 0.261 154 N C -1.041 174.530 175.510 0.102 0.000 1.001 154 N CA 0.720 53.852 53.050 0.138 0.000 0.764 154 N CB -0.772 37.783 38.487 0.114 0.000 0.898 154 N HN 0.834 nan 8.380 nan 0.000 0.544 155 Q N 0.570 120.434 119.800 0.106 0.000 2.256 155 Q HA 0.467 4.807 4.340 0.000 0.000 0.254 155 Q C -0.093 175.965 176.000 0.098 0.000 0.916 155 Q CA -0.594 55.264 55.803 0.092 0.000 0.932 155 Q CB 0.736 29.526 28.738 0.088 0.000 1.207 155 Q HN 0.363 nan 8.270 nan 0.000 0.426 156 L N 4.354 125.624 121.223 0.078 0.000 2.499 156 L HA -0.009 4.331 4.340 0.000 0.000 0.273 156 L C 1.115 178.027 176.870 0.070 0.000 1.195 156 L CA -0.442 54.439 54.840 0.069 0.000 0.882 156 L CB 0.232 42.323 42.059 0.053 0.000 1.133 156 L HN 0.635 nan 8.230 nan 0.000 0.483 157 V N 2.117 122.071 119.914 0.067 0.000 2.594 157 V HA -0.242 3.878 4.120 0.000 0.000 0.253 157 V C 2.225 178.344 176.094 0.040 0.000 1.069 157 V CA 2.233 64.568 62.300 0.057 0.000 1.082 157 V CB -0.785 31.066 31.823 0.047 0.000 0.680 157 V HN 0.998 nan 8.190 nan 0.000 0.469 158 T N -0.370 114.207 114.554 0.038 0.000 2.708 158 T HA -0.199 4.151 4.350 0.000 0.000 0.266 158 T C 1.938 176.661 174.700 0.039 0.000 1.037 158 T CA 1.460 63.579 62.100 0.032 0.000 1.146 158 T CB -0.169 68.716 68.868 0.029 0.000 0.865 158 T HN 0.478 nan 8.240 nan 0.000 0.435 159 K N 0.456 120.885 120.400 0.048 0.000 2.103 159 K HA 0.261 4.581 4.320 0.000 0.000 0.204 159 K C 1.133 177.772 176.600 0.065 0.000 1.052 159 K CA 0.520 56.841 56.287 0.056 0.000 0.945 159 K CB -0.155 32.382 32.500 0.062 0.000 0.722 159 K HN 0.476 nan 8.250 nan 0.000 0.443 160 G N 0.274 109.114 108.800 0.067 0.000 2.690 160 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 160 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 160 G C -1.041 173.912 174.900 0.088 0.000 1.277 160 G CA -0.944 44.198 45.100 0.070 0.000 0.799 160 G HN 0.007 nan 8.290 nan 0.000 0.613 161 V N 1.163 121.127 119.914 0.085 0.000 2.604 161 V HA 0.783 4.903 4.120 0.000 0.000 0.305 161 V C 0.518 176.662 176.094 0.083 0.000 1.043 161 V CA -0.309 62.050 62.300 0.098 0.000 0.888 161 V CB 2.187 34.062 31.823 0.087 0.000 0.995 161 V HN 1.065 nan 8.190 nan 0.000 0.429 162 T N 4.037 118.649 114.554 0.097 0.000 2.794 162 T HA 0.531 4.881 4.350 0.000 0.000 0.280 162 T C -0.492 174.255 174.700 0.078 0.000 0.987 162 T CA -0.286 61.808 62.100 -0.009 0.000 0.993 162 T CB 1.484 70.178 68.868 -0.290 0.000 0.939 162 T HN 0.345 nan 8.240 nan 0.000 0.449 163 V N 5.077 125.036 119.914 0.075 0.000 2.328 163 V HA 0.431 4.551 4.120 0.000 0.000 0.278 163 V C -0.401 175.789 176.094 0.160 0.000 1.021 163 V CA -0.763 61.627 62.300 0.150 0.000 0.838 163 V CB 1.076 32.970 31.823 0.119 0.000 0.999 163 V HN 0.602 nan 8.190 nan 0.000 0.447 164 L N 4.874 126.201 121.223 0.173 0.000 2.325 164 L HA 0.570 4.910 4.340 0.000 0.000 0.278 164 L C -0.004 176.947 176.870 0.135 0.000 1.023 164 L CA -0.177 54.736 54.840 0.122 0.000 0.811 164 L CB 1.724 43.921 42.059 0.229 0.000 1.249 164 L HN 0.692 nan 8.230 nan 0.000 0.431 165 N N 4.165 122.915 118.700 0.084 0.000 2.420 165 N HA 0.336 5.076 4.740 0.000 0.000 0.249 165 N C -1.390 174.134 175.510 0.022 0.000 1.033 165 N CA -0.180 52.907 53.050 0.061 0.000 0.944 165 N CB 0.340 38.856 38.487 0.048 0.000 1.113 165 N HN 0.589 nan 8.380 nan 0.000 0.502 166 L N 4.844 126.077 121.223 0.017 0.000 2.265 166 L HA 0.433 4.773 4.340 0.000 0.000 0.288 166 L C -1.743 175.086 176.870 -0.067 0.000 1.058 166 L CA -2.022 52.807 54.840 -0.019 0.000 0.809 166 L CB 0.886 42.939 42.059 -0.010 0.000 1.179 166 L HN 0.444 nan 8.230 nan 0.000 0.429 167 P HA -0.115 nan 4.420 nan 0.000 0.259 167 P C 0.174 177.316 177.300 -0.264 0.000 1.163 167 P CA 0.362 63.342 63.100 -0.201 0.000 0.760 167 P CB 0.351 31.856 31.700 -0.324 0.000 0.762 168 T N 2.596 117.021 114.554 -0.214 0.000 3.379 168 T HA 0.515 4.865 4.350 0.000 0.000 0.274 168 T C 0.311 174.866 174.700 -0.242 0.000 1.555 168 T CA 0.248 62.233 62.100 -0.192 0.000 1.297 168 T CB -1.568 67.236 68.868 -0.106 0.000 1.132 168 T HN 0.761 nan 8.240 nan 0.000 0.722 169 G N 2.258 110.804 108.800 -0.424 0.000 2.697 169 G HA2 0.075 4.035 3.960 0.000 0.000 0.686 169 G HA3 0.075 4.035 3.960 0.000 0.000 0.686 169 G C -0.945 173.643 174.900 -0.520 0.000 1.179 169 G CA -0.896 43.958 45.100 -0.410 0.000 0.765 169 G HN 0.431 nan 8.290 nan 0.000 0.649 170 F N -0.005 119.950 119.950 0.009 0.000 2.544 170 F HA 0.718 5.245 4.527 0.000 0.000 0.378 170 F C 1.345 177.132 175.800 -0.021 0.000 1.112 170 F CA 0.258 58.258 58.000 -0.000 0.000 1.115 170 F CB 0.598 39.602 39.000 0.007 0.000 1.436 170 F HN 0.524 nan 8.300 nan 0.000 0.496 171 D N 0.044 120.556 120.400 0.187 0.000 2.837 171 D HA -0.184 4.456 4.640 0.000 0.000 0.230 171 D C -0.447 175.874 176.300 0.035 0.000 1.152 171 D CA 0.512 54.559 54.000 0.077 0.000 0.736 171 D CB -0.879 39.966 40.800 0.075 0.000 1.084 171 D HN 0.591 nan 8.370 nan 0.000 0.429 172 K N -0.007 120.400 120.400 0.011 0.000 2.218 172 K HA 0.567 4.887 4.320 0.000 0.000 0.276 172 K C -2.427 174.147 176.600 -0.043 0.000 1.022 172 K CA -1.438 54.839 56.287 -0.017 0.000 0.946 172 K CB 1.291 33.772 32.500 -0.032 0.000 1.000 172 K HN -0.058 nan 8.250 nan 0.000 0.468 173 P HA 0.036 nan 4.420 nan 0.000 0.279 173 P C -1.056 176.258 177.300 0.023 0.000 1.252 173 P CA -0.456 62.664 63.100 0.033 0.000 0.811 173 P CB 0.354 32.092 31.700 0.064 0.000 1.035 174 Y N 0.283 120.603 120.300 0.032 0.000 2.677 174 Y HA 0.060 4.610 4.550 0.000 0.000 0.335 174 Y C 1.145 177.141 175.900 0.161 0.000 1.162 174 Y CA 0.459 58.608 58.100 0.081 0.000 1.483 174 Y CB -0.052 38.426 38.460 0.030 0.000 1.209 174 Y HN 0.044 nan 8.280 nan 0.000 0.528 175 V N 5.142 125.215 119.914 0.265 0.000 2.834 175 V HA 0.220 4.340 4.120 0.000 0.000 0.301 175 V C 0.164 176.435 176.094 0.295 0.000 1.066 175 V CA -0.852 61.584 62.300 0.226 0.000 1.052 175 V CB 1.408 33.302 31.823 0.119 0.000 1.021 175 V HN 0.591 nan 8.190 nan 0.000 0.480 176 R N 4.011 124.619 120.500 0.179 0.000 2.248 176 R HA 0.381 4.721 4.340 0.000 0.000 0.328 176 R C -0.463 175.783 176.300 -0.089 0.000 1.067 176 R CA -0.093 55.949 56.100 -0.097 0.000 0.924 176 R CB -0.105 30.111 30.300 -0.140 0.000 1.013 176 R HN 0.629 nan 8.270 nan 0.000 0.454 177 L N 2.951 124.107 121.223 -0.113 0.000 2.476 177 L HA 0.133 4.473 4.340 0.000 0.000 0.264 177 L C 0.427 177.232 176.870 -0.108 0.000 1.224 177 L CA 0.185 54.978 54.840 -0.077 0.000 0.821 177 L CB 0.405 42.433 42.059 -0.051 0.000 1.101 177 L HN 0.597 nan 8.230 nan 0.000 0.488 178 E N 1.410 121.558 120.200 -0.085 0.000 2.127 178 E HA 0.060 4.410 4.350 0.000 0.000 0.262 178 E C -0.907 175.645 176.600 -0.079 0.000 1.144 178 E CA -0.438 55.912 56.400 -0.084 0.000 1.144 178 E CB 0.077 29.732 29.700 -0.075 0.000 1.297 178 E HN 0.442 nan 8.360 nan 0.000 0.469 179 D N 1.396 121.742 120.400 -0.091 0.000 2.344 179 D HA 0.003 4.643 4.640 0.000 0.000 0.244 179 D C 0.067 176.328 176.300 -0.065 0.000 1.134 179 D CA -0.307 53.646 54.000 -0.078 0.000 0.930 179 D CB 1.181 41.927 40.800 -0.089 0.000 1.175 179 D HN 0.210 nan 8.370 nan 0.000 0.437 180 E N -0.144 120.023 120.200 -0.055 0.000 2.266 180 E HA 0.257 4.607 4.350 0.000 0.000 0.277 180 E C -0.667 175.908 176.600 -0.042 0.000 1.018 180 E CA -0.630 55.744 56.400 -0.044 0.000 0.840 180 E CB 0.854 30.531 29.700 -0.038 0.000 1.082 180 E HN 0.434 nan 8.360 nan 0.000 0.395 181 T N 4.235 118.769 114.554 -0.034 0.000 2.922 181 T HA 0.325 4.675 4.350 0.000 0.000 0.285 181 T C -2.342 172.343 174.700 -0.024 0.000 1.005 181 T CA -1.487 60.595 62.100 -0.029 0.000 1.061 181 T CB 1.017 69.871 68.868 -0.023 0.000 1.007 181 T HN 0.429 nan 8.240 nan 0.000 0.502 182 P HA 0.098 nan 4.420 nan 0.000 0.263 182 P C -0.317 176.974 177.300 -0.015 0.000 1.175 182 P CA 0.170 63.259 63.100 -0.019 0.000 0.761 182 P CB 0.379 32.068 31.700 -0.017 0.000 0.794 183 Q N 0.511 120.302 119.800 -0.014 0.000 2.418 183 Q HA 0.670 5.010 4.340 0.000 0.000 0.276 183 Q C 0.366 176.361 176.000 -0.009 0.000 1.081 183 Q CA -1.053 54.743 55.803 -0.011 0.000 0.864 183 Q CB 1.618 30.350 28.738 -0.011 0.000 1.384 183 Q HN 0.511 nan 8.270 nan 0.000 0.467 184 G N -0.199 108.597 108.800 -0.007 0.000 2.462 184 G HA2 0.393 4.353 3.960 0.000 0.000 0.319 184 G HA3 0.393 4.353 3.960 0.000 0.000 0.319 184 G C 0.187 175.083 174.900 -0.006 0.000 1.171 184 G CA -0.490 44.606 45.100 -0.006 0.000 0.920 184 G HN 0.561 nan 8.290 nan 0.000 0.499 185 L N -0.401 120.819 121.223 -0.005 0.000 2.240 185 L HA -0.020 4.320 4.340 0.000 0.000 0.211 185 L C 2.323 179.191 176.870 -0.003 0.000 1.106 185 L CA 0.674 55.511 54.840 -0.005 0.000 0.793 185 L CB -0.005 42.051 42.059 -0.004 0.000 0.927 185 L HN 0.471 nan 8.230 nan 0.000 0.446 186 Q N -0.387 119.411 119.800 -0.003 0.000 2.387 186 Q HA 0.080 4.420 4.340 0.000 0.000 0.211 186 Q C 0.360 176.359 176.000 -0.001 0.000 0.952 186 Q CA 0.075 55.877 55.803 -0.002 0.000 0.957 186 Q CB -0.302 28.435 28.738 -0.001 0.000 1.002 186 Q HN 0.182 nan 8.270 nan 0.000 0.502 187 S N 0.448 116.147 115.700 -0.002 0.000 2.601 187 S HA 0.311 4.781 4.470 0.000 0.000 0.271 187 S C 0.372 174.972 174.600 -0.001 0.000 1.305 187 S CA -0.714 57.485 58.200 -0.002 0.000 1.022 187 S CB 0.635 63.833 63.200 -0.003 0.000 0.940 187 S HN 0.348 nan 8.310 nan 0.000 0.525 188 M N 2.655 122.255 119.600 -0.000 0.000 2.235 188 M HA -0.042 4.438 4.480 0.000 0.000 0.316 188 M C 0.357 176.657 176.300 -0.000 0.000 1.035 188 M CA 0.433 55.733 55.300 0.001 0.000 1.084 188 M CB 0.054 32.655 32.600 0.002 0.000 1.529 188 M HN 0.503 nan 8.290 nan 0.000 0.440 189 N N 1.452 120.153 118.700 0.000 0.000 2.411 189 N HA 0.228 4.968 4.740 0.000 0.000 0.259 189 N C 0.699 176.209 175.510 0.000 0.000 1.103 189 N CA 0.925 53.975 53.050 -0.000 0.000 0.954 189 N CB 0.972 39.459 38.487 0.001 0.000 1.085 189 N HN 0.903 nan 8.380 nan 0.000 0.485 190 G N 0.919 109.719 108.800 -0.001 0.000 2.218 190 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 190 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 190 G C 0.147 175.046 174.900 -0.003 0.000 0.994 190 G CA 0.040 45.139 45.100 -0.001 0.000 0.637 190 G HN 0.829 nan 8.290 nan 0.000 0.505 191 A N 0.696 123.515 122.820 -0.003 0.000 2.331 191 A HA 0.746 5.066 4.320 0.000 0.000 0.283 191 A C 0.348 177.928 177.584 -0.007 0.000 1.142 191 A CA 0.794 52.829 52.037 -0.003 0.000 0.812 191 A CB 0.539 19.538 19.000 -0.002 0.000 1.074 191 A HN 1.180 nan 8.150 nan 0.000 0.497 192 K N 1.744 122.139 120.400 -0.009 0.000 2.556 192 K HA 0.676 4.996 4.320 0.000 0.000 0.274 192 K C -1.246 175.346 176.600 -0.013 0.000 0.966 192 K CA -0.748 55.532 56.287 -0.012 0.000 0.865 192 K CB 1.718 34.209 32.500 -0.016 0.000 1.444 192 K HN 0.665 nan 8.250 nan 0.000 0.433 193 M N 2.337 121.928 119.600 -0.015 0.000 2.383 193 M HA 0.439 4.919 4.480 0.000 0.000 0.325 193 M C -1.475 174.811 176.300 -0.023 0.000 1.092 193 M CA -0.580 54.710 55.300 -0.016 0.000 0.961 193 M CB 1.776 34.369 32.600 -0.012 0.000 1.672 193 M HN 0.803 nan 8.290 nan 0.000 0.438 194 R N 2.929 123.413 120.500 -0.026 0.000 2.807 194 R HA 0.561 4.901 4.340 0.000 0.000 0.276 194 R C -1.235 175.043 176.300 -0.036 0.000 0.979 194 R CA -0.926 55.152 56.100 -0.036 0.000 0.928 194 R CB 1.666 31.941 30.300 -0.042 0.000 1.191 194 R HN 0.737 nan 8.270 nan 0.000 0.471 195 C N 3.321 122.592 119.300 -0.048 0.000 2.252 195 C HA 0.296 4.756 4.460 0.000 0.000 0.342 195 C C 0.867 175.822 174.990 -0.059 0.000 1.110 195 C CA -0.015 58.974 59.018 -0.048 0.000 1.581 195 C CB -1.126 26.576 27.740 -0.064 0.000 2.087 195 C HN 0.853 nan 8.230 nan 0.000 0.500 196 T N 3.021 117.553 114.554 -0.037 0.000 2.849 196 T HA 0.647 4.997 4.350 0.000 0.000 0.276 196 T C 0.402 175.087 174.700 -0.025 0.000 0.971 196 T CA -0.399 61.679 62.100 -0.038 0.000 0.949 196 T CB 1.119 69.969 68.868 -0.029 0.000 1.093 196 T HN 1.044 nan 8.240 nan 0.000 0.545 197 A N -0.024 122.782 122.820 -0.022 0.000 2.524 197 A HA 0.569 4.889 4.320 0.000 0.000 0.250 197 A C 1.141 178.732 177.584 0.013 0.000 1.078 197 A CA 0.005 52.041 52.037 -0.001 0.000 0.761 197 A CB -0.752 18.244 19.000 -0.008 0.000 1.012 197 A HN 1.405 nan 8.150 nan 0.000 0.500 198 A N 3.113 125.951 122.820 0.031 0.000 1.937 198 A HA 0.368 4.688 4.320 0.000 0.000 0.198 198 A C 0.719 178.325 177.584 0.038 0.000 1.635 198 A CA -0.082 51.976 52.037 0.034 0.000 1.111 198 A CB -0.187 18.836 19.000 0.039 0.000 1.165 198 A HN 0.692 nan 8.150 nan 0.000 0.460 199 I N 1.434 122.035 120.570 0.051 0.000 2.710 199 I HA 0.233 4.403 4.170 0.000 0.000 0.286 199 I C 1.160 177.296 176.117 0.032 0.000 1.181 199 I CA 0.614 61.943 61.300 0.048 0.000 1.430 199 I CB 0.884 38.926 38.000 0.069 0.000 1.367 199 I HN 0.588 nan 8.210 nan 0.000 0.577 200 A N 6.832 129.665 122.820 0.021 0.000 2.091 200 A HA -0.134 4.186 4.320 0.000 0.000 0.270 200 A C -2.312 175.274 177.584 0.003 0.000 1.368 200 A CA -0.351 51.691 52.037 0.008 0.000 0.745 200 A CB -1.731 17.275 19.000 0.009 0.000 1.173 200 A HN 0.478 nan 8.150 nan 0.000 0.322 201 P HA 0.325 nan 4.420 nan 0.000 0.276 201 P C -0.140 177.142 177.300 -0.029 0.000 1.244 201 P CA -0.489 62.610 63.100 -0.003 0.000 0.801 201 P CB 0.800 32.502 31.700 0.003 0.000 1.006 202 R N 1.818 122.299 120.500 -0.031 0.000 2.294 202 R HA 0.359 4.699 4.340 0.000 0.000 0.319 202 R C -0.138 176.079 176.300 -0.138 0.000 0.984 202 R CA -0.671 55.367 56.100 -0.104 0.000 0.861 202 R CB 0.802 31.053 30.300 -0.082 0.000 1.104 202 R HN 0.505 nan 8.270 nan 0.000 0.451 203 R N 4.701 125.050 120.500 -0.251 0.000 2.451 203 R HA 0.218 4.558 4.340 0.000 0.000 0.307 203 R C -1.622 174.429 176.300 -0.414 0.000 0.965 203 R CA -0.455 55.499 56.100 -0.245 0.000 0.865 203 R CB 0.804 31.013 30.300 -0.151 0.000 1.174 203 R HN 0.550 nan 8.270 nan 0.000 0.455 204 Y N 2.086 122.110 120.300 -0.460 0.000 2.352 204 Y HA 0.252 4.802 4.550 0.000 0.000 0.326 204 Y C 0.253 175.771 175.900 -0.636 0.000 1.166 204 Y CA -0.279 57.486 58.100 -0.557 0.000 1.182 204 Y CB 1.698 39.725 38.460 -0.722 0.000 1.216 204 Y HN 0.566 nan 8.280 nan 0.000 0.474 205 E N 2.139 122.213 120.200 -0.210 0.000 2.314 205 E HA 0.579 4.929 4.350 0.000 0.000 0.272 205 E C -1.801 174.714 176.600 -0.143 0.000 0.884 205 E CA -0.761 55.535 56.400 -0.173 0.000 0.753 205 E CB 1.843 31.470 29.700 -0.123 0.000 1.213 205 E HN 0.571 nan 8.360 nan 0.000 0.432 206 I N 2.739 123.234 120.570 -0.126 0.000 2.312 206 I HA 0.249 4.419 4.170 0.000 0.000 0.290 206 I C -0.907 175.103 176.117 -0.178 0.000 1.008 206 I CA -0.899 60.260 61.300 -0.237 0.000 1.226 206 I CB 1.133 39.022 38.000 -0.185 0.000 1.371 206 I HN 0.462 nan 8.210 nan 0.000 0.468 207 D N 8.250 128.533 120.400 -0.195 0.000 2.427 207 D HA 0.403 5.043 4.640 0.000 0.000 0.226 207 D C -0.231 176.021 176.300 -0.081 0.000 1.076 207 D CA -0.189 53.746 54.000 -0.109 0.000 0.849 207 D CB 1.691 42.442 40.800 -0.081 0.000 1.052 207 D HN 0.297 nan 8.370 nan 0.000 0.515 208 L N 3.570 124.758 121.223 -0.057 0.000 2.292 208 L HA 0.352 4.692 4.340 0.000 0.000 0.284 208 L C -1.918 174.942 176.870 -0.017 0.000 1.065 208 L CA -1.718 53.107 54.840 -0.025 0.000 0.806 208 L CB 0.658 42.702 42.059 -0.026 0.000 1.175 208 L HN 0.025 nan 8.230 nan 0.000 0.431 209 P HA 0.040 nan 4.420 nan 0.000 0.269 209 P C -0.267 177.033 177.300 -0.001 0.000 1.215 209 P CA -0.229 62.872 63.100 0.002 0.000 0.780 209 P CB 0.517 32.225 31.700 0.014 0.000 0.898 210 S N 0.902 116.601 115.700 -0.001 0.000 3.544 210 S HA 0.082 4.552 4.470 0.000 0.000 0.227 210 S C 0.268 174.873 174.600 0.008 0.000 1.387 210 S CA 0.098 58.298 58.200 0.000 0.000 1.182 210 S CB -0.890 62.308 63.200 -0.003 0.000 1.243 210 S HN 0.419 nan 8.310 nan 0.000 0.467 211 Q N 0.615 120.421 119.800 0.010 0.000 3.146 211 Q HA 0.513 4.853 4.340 0.000 0.000 0.318 211 Q C -0.241 175.767 176.000 0.014 0.000 0.992 211 Q CA -1.333 54.479 55.803 0.015 0.000 0.809 211 Q CB 1.016 29.764 28.738 0.017 0.000 1.490 211 Q HN 0.445 nan 8.270 nan 0.000 0.493 212 R N 0.052 120.563 120.500 0.018 0.000 2.441 212 R HA 0.398 4.738 4.340 0.000 0.000 0.284 212 R C -0.928 175.371 176.300 -0.003 0.000 1.070 212 R CA -0.405 55.704 56.100 0.014 0.000 1.047 212 R CB 0.022 30.341 30.300 0.031 0.000 1.016 212 R HN 0.367 nan 8.270 nan 0.000 0.477 213 L N 4.304 125.498 121.223 -0.048 0.000 2.499 213 L HA 0.211 4.551 4.340 0.000 0.000 0.273 213 L C -1.552 175.342 176.870 0.039 0.000 1.195 213 L CA -1.736 53.054 54.840 -0.084 0.000 0.882 213 L CB 0.084 41.942 42.059 -0.335 0.000 1.133 213 L HN 0.587 nan 8.230 nan 0.000 0.483 214 P HA 0.078 nan 4.420 nan 0.000 0.265 214 P C -2.567 174.847 177.300 0.190 0.000 1.187 214 P CA -0.983 62.191 63.100 0.123 0.000 0.766 214 P CB -0.237 31.536 31.700 0.123 0.000 0.820 215 P HA 0.064 nan 4.420 nan 0.000 0.280 215 P C -0.345 176.976 177.300 0.034 0.000 1.244 215 P CA -0.340 62.819 63.100 0.098 0.000 0.784 215 P CB 0.303 32.035 31.700 0.054 0.000 0.913 216 V N 2.223 122.117 119.914 -0.034 0.000 2.655 216 V HA 0.108 4.228 4.120 0.000 0.000 0.300 216 V C -1.131 174.908 176.094 -0.092 0.000 1.044 216 V CA -0.900 61.313 62.300 -0.145 0.000 1.095 216 V CB -0.206 31.458 31.823 -0.264 0.000 0.952 216 V HN 0.517 nan 8.190 nan 0.000 0.485 217 P HA 0.114 nan 4.420 nan 0.000 0.218 217 P C 0.384 177.641 177.300 -0.073 0.000 1.149 217 P CA 1.765 64.826 63.100 -0.065 0.000 0.817 217 P CB 0.366 32.029 31.700 -0.062 0.000 0.785 218 A N -1.837 120.923 122.820 -0.100 0.000 2.586 218 A HA 0.505 4.825 4.320 0.000 0.000 0.290 218 A C -0.789 176.718 177.584 -0.129 0.000 1.086 218 A CA -0.438 51.540 52.037 -0.097 0.000 0.665 218 A CB 0.308 19.261 19.000 -0.079 0.000 1.279 218 A HN -0.150 nan 8.150 nan 0.000 0.423 219 T N 0.851 115.335 114.554 -0.116 0.000 2.916 219 T HA 0.454 4.804 4.350 0.000 0.000 0.303 219 T C 1.414 176.034 174.700 -0.133 0.000 1.025 219 T CA 1.920 63.939 62.100 -0.135 0.000 1.142 219 T CB 0.559 69.363 68.868 -0.107 0.000 0.947 219 T HN 2.351 nan 8.240 nan 0.000 0.544 220 G N 3.210 111.913 108.800 -0.161 0.000 2.155 220 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 220 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 220 G C 0.327 175.143 174.900 -0.140 0.000 0.983 220 G CA 0.323 45.338 45.100 -0.141 0.000 0.676 220 G HN 0.802 nan 8.290 nan 0.000 0.528 221 T N 0.832 115.286 114.554 -0.166 0.000 2.829 221 T HA 0.584 4.934 4.350 0.000 0.000 0.282 221 T C 0.548 175.125 174.700 -0.205 0.000 0.990 221 T CA -0.472 61.535 62.100 -0.154 0.000 1.028 221 T CB 1.527 70.316 68.868 -0.132 0.000 0.951 221 T HN 0.263 nan 8.240 nan 0.000 0.460 222 L N 3.530 124.655 121.223 -0.162 0.000 2.313 222 L HA 0.296 4.636 4.340 0.000 0.000 0.282 222 L C 0.362 177.140 176.870 -0.153 0.000 1.092 222 L CA -0.196 54.542 54.840 -0.169 0.000 0.831 222 L CB 0.639 42.637 42.059 -0.102 0.000 1.159 222 L HN 0.640 nan 8.230 nan 0.000 0.442 223 T N 1.066 115.496 114.554 -0.205 0.000 2.758 223 T HA 0.247 4.597 4.350 0.000 0.000 0.285 223 T C 0.291 175.015 174.700 0.040 0.000 0.981 223 T CA -0.574 61.466 62.100 -0.100 0.000 0.965 223 T CB 1.206 69.988 68.868 -0.143 0.000 0.927 223 T HN 0.651 nan 8.240 nan 0.000 0.448 224 T N 2.095 116.675 114.554 0.044 0.000 2.907 224 T HA 0.397 4.747 4.350 0.000 0.000 0.298 224 T C 1.051 175.826 174.700 0.125 0.000 1.017 224 T CA -0.607 61.538 62.100 0.075 0.000 1.118 224 T CB 0.346 69.226 68.868 0.019 0.000 0.948 224 T HN 0.465 nan 8.240 nan 0.000 0.531 225 L N 1.558 122.877 121.223 0.160 0.000 2.445 225 L HA 0.432 4.772 4.340 0.000 0.000 0.207 225 L C 0.093 177.081 176.870 0.196 0.000 1.053 225 L CA -0.223 54.720 54.840 0.172 0.000 0.841 225 L CB 0.200 42.372 42.059 0.188 0.000 1.074 225 L HN 0.739 nan 8.230 nan 0.000 0.479 226 Y N 0.493 120.822 120.300 0.048 0.000 2.479 226 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 226 Y C -1.158 174.751 175.900 0.014 0.000 1.055 226 Y CA -0.976 57.142 58.100 0.031 0.000 1.023 226 Y CB 1.810 40.291 38.460 0.036 0.000 1.287 226 Y HN -0.073 nan 8.280 nan 0.000 0.447 227 E N 3.750 123.490 120.200 -0.766 0.000 2.292 227 E HA 0.744 5.094 4.350 0.000 0.000 0.272 227 E C -1.173 174.919 176.600 -0.847 0.000 0.881 227 E CA -0.795 55.282 56.400 -0.538 0.000 0.754 227 E CB 2.031 31.568 29.700 -0.272 0.000 1.201 227 E HN 0.994 nan 8.360 nan 0.000 0.425 228 G N 2.289 110.885 108.800 -0.340 0.000 2.550 228 G HA2 0.221 4.181 3.960 0.000 0.000 0.293 228 G HA3 0.221 4.181 3.960 0.000 0.000 0.293 228 G C -1.484 173.439 174.900 0.040 0.000 1.402 228 G CA -0.860 44.173 45.100 -0.111 0.000 0.784 228 G HN 0.452 nan 8.290 nan 0.000 0.482 229 N N 0.224 118.963 118.700 0.064 0.000 2.498 229 N HA 0.770 5.510 4.740 0.000 0.000 0.287 229 N C -0.134 175.357 175.510 -0.032 0.000 1.097 229 N CA 0.397 53.467 53.050 0.033 0.000 0.973 229 N CB 1.719 40.233 38.487 0.044 0.000 1.153 229 N HN 1.062 nan 8.380 nan 0.000 0.472 230 A N 1.116 123.866 122.820 -0.116 0.000 2.594 230 A HA 0.379 4.699 4.320 0.000 0.000 0.296 230 A C -1.856 175.642 177.584 -0.143 0.000 1.056 230 A CA -0.800 50.941 52.037 -0.494 0.000 0.693 230 A CB 1.269 19.821 19.000 -0.746 0.000 1.278 230 A HN 0.501 nan 8.150 nan 0.000 0.408 231 D N 1.782 122.193 120.400 0.018 0.000 2.414 231 D HA 0.538 5.178 4.640 0.000 0.000 0.232 231 D C -0.869 175.595 176.300 0.273 0.000 1.070 231 D CA 0.252 54.385 54.000 0.221 0.000 0.839 231 D CB 1.305 42.283 40.800 0.297 0.000 1.079 231 D HN 0.449 nan 8.370 nan 0.000 0.521 232 I N 1.917 122.585 120.570 0.163 0.000 2.474 232 I HA 0.213 4.383 4.170 0.000 0.000 0.294 232 I C 0.729 176.888 176.117 0.071 0.000 1.005 232 I CA -0.679 60.681 61.300 0.099 0.000 1.113 232 I CB 2.823 40.787 38.000 -0.060 0.000 1.289 232 I HN 0.124 nan 8.210 nan 0.000 0.436 233 V N 4.774 124.713 119.914 0.042 0.000 3.359 233 V HA 0.193 4.313 4.120 0.000 0.000 0.270 233 V C -0.403 175.643 176.094 -0.080 0.000 1.583 233 V CA 0.401 62.712 62.300 0.018 0.000 1.019 233 V CB 0.331 32.146 31.823 -0.013 0.000 0.831 233 V HN 0.961 nan 8.190 nan 0.000 0.426 234 N N -0.524 118.135 118.700 -0.068 0.000 3.387 234 N HA 0.294 5.034 4.740 0.000 0.000 0.322 234 N C -0.274 175.193 175.510 -0.073 0.000 1.588 234 N CA 0.240 53.234 53.050 -0.093 0.000 0.778 234 N CB 0.598 39.029 38.487 -0.094 0.000 1.883 234 N HN 0.049 nan 8.380 nan 0.000 0.628 235 S N -1.145 114.515 115.700 -0.066 0.000 2.593 235 S HA 0.257 4.727 4.470 0.000 0.000 0.300 235 S C -0.224 174.357 174.600 -0.031 0.000 1.267 235 S CA -0.130 58.038 58.200 -0.053 0.000 1.065 235 S CB -0.640 62.537 63.200 -0.039 0.000 0.807 235 S HN 0.580 nan 8.310 nan 0.000 0.499 236 T N 2.564 117.093 114.554 -0.040 0.000 2.907 236 T HA 0.612 4.962 4.350 0.000 0.000 0.292 236 T C -0.553 174.165 174.700 0.031 0.000 1.043 236 T CA -0.569 61.532 62.100 0.001 0.000 1.003 236 T CB 1.946 70.778 68.868 -0.059 0.000 1.084 236 T HN 0.719 nan 8.240 nan 0.000 0.483 237 T N 2.063 116.670 114.554 0.088 0.000 2.840 237 T HA 0.535 4.885 4.350 0.000 0.000 0.287 237 T C -0.529 174.265 174.700 0.158 0.000 0.991 237 T CA -0.451 61.705 62.100 0.093 0.000 0.964 237 T CB 0.966 69.876 68.868 0.070 0.000 0.954 237 T HN 0.348 nan 8.240 nan 0.000 0.438 238 V N 4.084 124.091 119.914 0.154 0.000 2.394 238 V HA 0.597 4.717 4.120 0.000 0.000 0.282 238 V C 0.236 176.411 176.094 0.135 0.000 1.031 238 V CA -0.553 61.869 62.300 0.203 0.000 0.881 238 V CB 1.525 33.471 31.823 0.205 0.000 0.982 238 V HN 0.943 nan 8.190 nan 0.000 0.451 239 T N 3.371 118.001 114.554 0.127 0.000 2.881 239 T HA 0.828 5.178 4.350 0.000 0.000 0.290 239 T C 0.127 174.864 174.700 0.061 0.000 1.000 239 T CA -0.316 61.829 62.100 0.075 0.000 0.978 239 T CB 1.771 70.669 68.868 0.051 0.000 0.997 239 T HN 1.174 nan 8.240 nan 0.000 0.443 240 G N 1.051 109.871 108.800 0.034 0.000 2.451 240 G HA2 0.530 4.490 3.960 0.000 0.000 0.292 240 G HA3 0.530 4.490 3.960 0.000 0.000 0.292 240 G C -2.248 172.639 174.900 -0.022 0.000 1.427 240 G CA -0.536 44.569 45.100 0.008 0.000 0.792 240 G HN 0.535 nan 8.290 nan 0.000 0.498 241 D N 0.577 120.947 120.400 -0.050 0.000 2.472 241 D HA 0.215 4.855 4.640 0.000 0.000 0.248 241 D C -0.227 176.004 176.300 -0.114 0.000 1.271 241 D CA -0.330 53.626 54.000 -0.074 0.000 0.888 241 D CB 0.617 41.382 40.800 -0.059 0.000 1.337 241 D HN 0.359 nan 8.370 nan 0.000 0.526 242 I N 3.614 124.072 120.570 -0.187 0.000 2.372 242 I HA 0.064 4.234 4.170 0.000 0.000 0.298 242 I C 0.598 176.601 176.117 -0.191 0.000 1.137 242 I CA -0.173 60.962 61.300 -0.274 0.000 1.314 242 I CB -0.342 37.290 38.000 -0.613 0.000 1.444 242 I HN 0.247 nan 8.210 nan 0.000 0.541 243 N N 6.591 125.237 118.700 -0.090 0.000 2.459 243 N HA 0.851 5.591 4.740 0.000 0.000 0.288 243 N C -0.625 174.922 175.510 0.062 0.000 1.186 243 N CA -0.633 52.362 53.050 -0.090 0.000 0.917 243 N CB 1.688 40.097 38.487 -0.130 0.000 1.219 243 N HN 0.359 nan 8.380 nan 0.000 0.525 244 F N -3.187 116.681 119.950 -0.136 0.000 2.858 244 F HA 0.693 5.220 4.527 0.000 0.000 0.319 244 F C -1.555 174.180 175.800 -0.108 0.000 1.166 244 F CA -1.170 56.757 58.000 -0.122 0.000 0.899 244 F CB 0.989 39.902 39.000 -0.145 0.000 1.332 244 F HN 0.660 nan 8.300 nan 0.000 0.461 245 S N 1.241 117.011 115.700 0.116 0.000 2.538 245 S HA 0.809 5.279 4.470 0.000 0.000 0.288 245 S C -1.339 173.391 174.600 0.215 0.000 1.108 245 S CA -0.801 57.427 58.200 0.046 0.000 0.971 245 S CB 1.549 64.734 63.200 -0.025 0.000 1.041 245 S HN 0.880 nan 8.310 nan 0.000 0.483 246 L N 2.630 124.010 121.223 0.262 0.000 2.399 246 L HA 0.608 4.948 4.340 0.000 0.000 0.266 246 L C 1.611 178.648 176.870 0.278 0.000 1.114 246 L CA -0.521 54.499 54.840 0.300 0.000 0.804 246 L CB 0.769 43.034 42.059 0.343 0.000 1.146 246 L HN 0.975 nan 8.230 nan 0.000 0.451 247 A N 1.718 124.659 122.820 0.201 0.000 1.970 247 A HA 0.022 4.342 4.320 0.000 0.000 0.216 247 A C 0.582 178.270 177.584 0.173 0.000 1.170 247 A CA 0.876 53.012 52.037 0.164 0.000 0.645 247 A CB -0.164 18.901 19.000 0.110 0.000 0.816 247 A HN 0.808 nan 8.150 nan 0.000 0.447 248 E N -0.391 119.877 120.200 0.114 0.000 2.312 248 E HA 0.386 4.736 4.350 0.000 0.000 0.267 248 E C -1.123 175.308 176.600 -0.282 0.000 0.894 248 E CA -0.887 55.502 56.400 -0.018 0.000 0.773 248 E CB 0.854 30.544 29.700 -0.018 0.000 1.241 248 E HN 0.305 nan 8.360 nan 0.000 0.432 249 Q N 2.717 122.152 119.800 -0.608 0.000 2.269 249 Q HA 0.040 4.380 4.340 0.000 0.000 0.300 249 Q C -1.918 173.881 176.000 -0.336 0.000 1.070 249 Q CA -1.026 54.272 55.803 -0.842 0.000 0.957 249 Q CB -0.265 28.136 28.738 -0.562 0.000 1.131 249 Q HN 0.213 nan 8.270 nan 0.000 0.377 250 P HA -0.091 nan 4.420 nan 0.000 0.262 250 P C -0.138 177.134 177.300 -0.046 0.000 1.199 250 P CA 0.288 63.361 63.100 -0.045 0.000 0.763 250 P CB 0.953 32.680 31.700 0.045 0.000 0.790 251 A N 4.540 127.343 122.820 -0.028 0.000 1.883 251 A HA -0.136 4.184 4.320 0.000 0.000 0.217 251 A C 0.736 178.313 177.584 -0.012 0.000 1.186 251 A CA 1.472 53.495 52.037 -0.024 0.000 0.624 251 A CB -0.407 18.584 19.000 -0.016 0.000 0.822 251 A HN 0.550 nan 8.150 nan 0.000 0.444 252 D N -0.768 119.632 120.400 0.001 0.000 2.575 252 D HA 0.373 5.013 4.640 0.000 0.000 0.236 252 D C -1.024 175.294 176.300 0.029 0.000 1.075 252 D CA -0.519 53.486 54.000 0.009 0.000 0.860 252 D CB 0.837 41.638 40.800 0.002 0.000 1.475 252 D HN 0.319 nan 8.370 nan 0.000 0.474 253 E N 0.872 121.095 120.200 0.038 0.000 2.491 253 E HA 0.138 4.488 4.350 0.000 0.000 0.250 253 E C 0.294 176.935 176.600 0.068 0.000 1.061 253 E CA 0.341 56.780 56.400 0.066 0.000 0.942 253 E CB 0.289 30.025 29.700 0.060 0.000 0.957 253 E HN 0.334 nan 8.360 nan 0.000 0.480 254 T N 1.114 115.732 114.554 0.107 0.000 2.925 254 T HA 0.286 4.636 4.350 0.000 0.000 0.285 254 T C -0.272 174.498 174.700 0.117 0.000 1.021 254 T CA -1.087 61.048 62.100 0.058 0.000 1.042 254 T CB 1.496 70.353 68.868 -0.018 0.000 1.037 254 T HN 0.287 nan 8.240 nan 0.000 0.481 255 K N 2.952 123.361 120.400 0.014 0.000 2.281 255 K HA 0.369 4.689 4.320 0.000 0.000 0.272 255 K C -1.363 175.231 176.600 -0.011 0.000 1.048 255 K CA -0.731 55.600 56.287 0.072 0.000 0.898 255 K CB 0.254 32.771 32.500 0.029 0.000 1.128 255 K HN 0.564 nan 8.250 nan 0.000 0.460 256 F N 2.970 122.970 119.950 0.083 0.000 2.424 256 F HA 0.197 4.724 4.527 0.000 0.000 0.356 256 F C 0.470 176.229 175.800 -0.069 0.000 1.110 256 F CA -0.087 57.913 58.000 0.001 0.000 1.161 256 F CB 0.950 40.036 39.000 0.142 0.000 1.115 256 F HN 0.399 nan 8.300 nan 0.000 0.507 257 D N 4.016 124.358 120.400 -0.097 0.000 2.278 257 D HA 0.308 4.948 4.640 0.000 0.000 0.245 257 D C -0.961 175.202 176.300 -0.229 0.000 1.052 257 D CA -0.166 53.795 54.000 -0.065 0.000 0.834 257 D CB 1.575 42.343 40.800 -0.052 0.000 1.194 257 D HN 0.178 nan 8.370 nan 0.000 0.481 258 F N 1.322 121.375 119.950 0.171 0.000 2.427 258 F HA 0.256 4.783 4.527 0.000 0.000 0.348 258 F C 0.762 176.614 175.800 0.087 0.000 1.125 258 F CA -0.718 57.373 58.000 0.152 0.000 0.989 258 F CB 1.604 40.690 39.000 0.144 0.000 1.165 258 F HN -0.085 nan 8.300 nan 0.000 0.442 259 Q N 3.367 123.287 119.800 0.200 0.000 2.290 259 Q HA 0.424 4.764 4.340 0.000 0.000 0.259 259 Q C -1.307 174.722 176.000 0.049 0.000 0.941 259 Q CA -1.100 54.761 55.803 0.095 0.000 0.912 259 Q CB 2.506 31.266 28.738 0.037 0.000 1.244 259 Q HN 0.520 nan 8.270 nan 0.000 0.441 260 L N 4.231 125.443 121.223 -0.018 0.000 2.265 260 L HA 0.345 4.685 4.340 0.000 0.000 0.289 260 L C -1.025 175.649 176.870 -0.327 0.000 1.033 260 L CA 0.057 54.785 54.840 -0.187 0.000 0.814 260 L CB 1.051 42.988 42.059 -0.204 0.000 1.203 260 L HN 0.475 nan 8.230 nan 0.000 0.423 261 D N 4.978 125.150 120.400 -0.382 0.000 2.217 261 D HA 0.319 4.959 4.640 0.000 0.000 0.243 261 D C -1.075 174.923 176.300 -0.503 0.000 1.054 261 D CA 0.163 53.978 54.000 -0.309 0.000 0.838 261 D CB 1.405 42.120 40.800 -0.141 0.000 1.162 261 D HN 0.255 nan 8.370 nan 0.000 0.472 262 F N 2.113 122.018 119.950 -0.075 0.000 2.382 262 F HA 0.380 4.907 4.527 0.000 0.000 0.361 262 F C 0.357 176.118 175.800 -0.064 0.000 1.109 262 F CA -0.763 57.182 58.000 -0.091 0.000 1.031 262 F CB 0.941 39.872 39.000 -0.116 0.000 1.234 262 F HN -0.001 nan 8.300 nan 0.000 0.445 263 M N 1.661 121.309 119.600 0.080 0.000 2.705 263 M HA 0.661 5.141 4.480 0.000 0.000 0.311 263 M C 0.666 176.978 176.300 0.020 0.000 1.214 263 M CA -0.401 54.917 55.300 0.030 0.000 0.920 263 M CB 1.537 34.133 32.600 -0.006 0.000 1.687 263 M HN 0.583 nan 8.290 nan 0.000 0.481 264 G N 0.109 108.901 108.800 -0.013 0.000 2.543 264 G HA2 0.467 4.427 3.960 0.000 0.000 0.267 264 G HA3 0.467 4.427 3.960 0.000 0.000 0.267 264 G C 0.478 175.367 174.900 -0.020 0.000 1.406 264 G CA -0.698 44.388 45.100 -0.023 0.000 1.048 264 G HN 0.751 nan 8.290 nan 0.000 0.548 265 L N 0.177 121.389 121.223 -0.018 0.000 2.265 265 L HA 0.059 4.399 4.340 0.000 0.000 0.215 265 L C 0.445 177.270 176.870 -0.075 0.000 1.117 265 L CA 0.850 55.629 54.840 -0.103 0.000 0.782 265 L CB -0.450 41.428 42.059 -0.301 0.000 0.914 265 L HN 0.538 nan 8.230 nan 0.000 0.441 266 D N -1.818 118.576 120.400 -0.011 0.000 2.433 266 D HA 0.132 4.772 4.640 0.000 0.000 0.236 266 D C 0.339 176.631 176.300 -0.013 0.000 1.026 266 D CA -0.466 53.526 54.000 -0.013 0.000 0.884 266 D CB 0.848 41.667 40.800 0.032 0.000 1.384 266 D HN 0.085 nan 8.370 nan 0.000 0.477 267 N N -0.084 118.606 118.700 -0.016 0.000 2.690 267 N HA -0.355 4.385 4.740 0.000 0.000 0.249 267 N C -0.394 175.108 175.510 -0.014 0.000 1.125 267 N CA 1.885 54.928 53.050 -0.011 0.000 0.794 267 N CB -2.180 36.305 38.487 -0.004 0.000 1.152 267 N HN 0.649 nan 8.380 nan 0.000 0.571 268 D N -3.200 117.189 120.400 -0.019 0.000 3.068 268 D HA -0.172 4.468 4.640 0.000 0.000 0.219 268 D C -0.743 175.546 176.300 -0.017 0.000 1.175 268 D CA 1.490 55.476 54.000 -0.022 0.000 0.942 268 D CB -1.014 39.772 40.800 -0.024 0.000 1.127 268 D HN 0.527 nan 8.370 nan 0.000 0.404 269 V N 0.967 120.873 119.914 -0.013 0.000 2.405 269 V HA 0.230 4.350 4.120 0.000 0.000 0.264 269 V C -1.753 174.338 176.094 -0.004 0.000 1.048 269 V CA -1.295 61.001 62.300 -0.008 0.000 0.966 269 V CB 0.931 32.752 31.823 -0.004 0.000 1.015 269 V HN -0.048 nan 8.190 nan 0.000 0.477 270 P HA -0.033 nan 4.420 nan 0.000 0.260 270 P C 0.937 178.254 177.300 0.028 0.000 1.172 270 P CA 0.385 63.497 63.100 0.019 0.000 0.760 270 P CB 0.596 32.306 31.700 0.017 0.000 0.773 271 V N 3.724 123.665 119.914 0.044 0.000 2.453 271 V HA -0.063 4.057 4.120 0.000 0.000 0.247 271 V C 1.047 177.172 176.094 0.052 0.000 1.048 271 V CA 1.365 63.682 62.300 0.029 0.000 1.049 271 V CB -0.031 31.802 31.823 0.017 0.000 0.672 271 V HN 0.326 nan 8.190 nan 0.000 0.457 272 V N -0.664 119.316 119.914 0.110 0.000 2.752 272 V HA 0.407 4.527 4.120 0.000 0.000 0.302 272 V C -0.648 175.567 176.094 0.201 0.000 1.133 272 V CA -0.363 62.013 62.300 0.128 0.000 0.919 272 V CB 2.317 34.191 31.823 0.086 0.000 1.026 272 V HN 0.295 nan 8.190 nan 0.000 0.429 273 T N 3.813 118.440 114.554 0.121 0.000 2.885 273 T HA 0.768 5.118 4.350 0.000 0.000 0.285 273 T C -1.035 173.723 174.700 0.096 0.000 1.019 273 T CA -0.535 61.618 62.100 0.088 0.000 1.010 273 T CB 2.064 70.956 68.868 0.039 0.000 1.022 273 T HN 0.445 nan 8.240 nan 0.000 0.466 274 V N 2.813 122.777 119.914 0.083 0.000 2.808 274 V HA 0.715 4.835 4.120 0.000 0.000 0.308 274 V C -1.256 174.885 176.094 0.079 0.000 1.099 274 V CA -0.475 61.879 62.300 0.090 0.000 0.920 274 V CB 2.191 34.091 31.823 0.128 0.000 1.014 274 V HN 0.749 nan 8.190 nan 0.000 0.425 275 V N 3.968 123.933 119.914 0.087 0.000 2.823 275 V HA 0.809 4.929 4.120 0.000 0.000 0.312 275 V C -0.373 175.797 176.094 0.127 0.000 1.072 275 V CA -0.491 61.873 62.300 0.107 0.000 0.937 275 V CB 2.167 34.041 31.823 0.086 0.000 1.013 275 V HN 0.881 nan 8.190 nan 0.000 0.430 276 S N 2.171 117.981 115.700 0.183 0.000 2.575 276 S HA 0.779 5.250 4.470 0.000 0.000 0.278 276 S C -0.720 174.052 174.600 0.286 0.000 1.139 276 S CA -0.104 58.214 58.200 0.196 0.000 0.954 276 S CB 1.665 64.968 63.200 0.171 0.000 1.054 276 S HN 1.307 nan 8.310 nan 0.000 0.483 277 S N 2.962 118.801 115.700 0.231 0.000 2.548 277 S HA 0.882 5.352 4.470 0.000 0.000 0.286 277 S C -0.615 174.130 174.600 0.242 0.000 1.098 277 S CA -0.590 57.767 58.200 0.262 0.000 0.930 277 S CB 1.222 64.526 63.200 0.173 0.000 1.070 277 S HN 1.394 nan 8.310 nan 0.000 0.480 278 V N 0.446 120.544 119.914 0.307 0.000 3.001 278 V HA 0.706 4.826 4.120 0.000 0.000 0.314 278 V C -0.718 175.536 176.094 0.266 0.000 1.099 278 V CA -1.155 61.289 62.300 0.240 0.000 0.989 278 V CB 1.356 33.304 31.823 0.208 0.000 1.040 278 V HN 0.922 nan 8.190 nan 0.000 0.434 279 L N 2.661 123.997 121.223 0.188 0.000 2.275 279 L HA 0.750 5.090 4.340 0.000 0.000 0.288 279 L C 0.671 177.657 176.870 0.194 0.000 1.046 279 L CA -0.363 54.593 54.840 0.193 0.000 0.805 279 L CB 1.535 43.669 42.059 0.125 0.000 1.193 279 L HN 0.976 nan 8.230 nan 0.000 0.426 280 A N 3.500 126.487 122.820 0.278 0.000 2.415 280 A HA 0.573 4.893 4.320 0.000 0.000 0.309 280 A C 0.074 177.768 177.584 0.184 0.000 1.356 280 A CA -0.315 51.871 52.037 0.248 0.000 0.998 280 A CB -0.282 18.967 19.000 0.415 0.000 1.145 280 A HN 0.690 nan 8.150 nan 0.000 0.545 281 T N 1.332 115.972 114.554 0.144 0.000 2.937 281 T HA 0.228 4.578 4.350 0.000 0.000 0.283 281 T C 1.192 175.987 174.700 0.158 0.000 1.012 281 T CA -0.724 61.447 62.100 0.118 0.000 0.997 281 T CB 0.773 69.695 68.868 0.089 0.000 1.136 281 T HN 0.500 nan 8.240 nan 0.000 0.551 282 N N 1.248 120.020 118.700 0.120 0.000 2.205 282 N HA -0.116 4.624 4.740 0.000 0.000 0.186 282 N C 1.314 176.981 175.510 0.261 0.000 1.015 282 N CA 1.004 54.159 53.050 0.174 0.000 0.862 282 N CB -0.336 38.204 38.487 0.087 0.000 0.986 282 N HN 0.512 nan 8.380 nan 0.000 0.429 283 D N 0.123 120.609 120.400 0.142 0.000 2.178 283 D HA -0.103 4.537 4.640 0.000 0.000 0.201 283 D C 1.001 177.330 176.300 0.049 0.000 0.980 283 D CA 1.033 55.084 54.000 0.084 0.000 0.842 283 D CB -0.131 40.700 40.800 0.050 0.000 0.948 283 D HN 0.563 nan 8.370 nan 0.000 0.472 284 N N -0.691 118.047 118.700 0.063 0.000 2.143 284 N HA -0.094 4.646 4.740 0.000 0.000 0.222 284 N C 1.292 176.760 175.510 -0.069 0.000 1.264 284 N CA -0.302 52.728 53.050 -0.032 0.000 0.897 284 N CB -0.920 37.543 38.487 -0.041 0.000 1.092 284 N HN 0.226 nan 8.380 nan 0.000 0.516 285 Y N 0.085 120.359 120.300 -0.043 0.000 2.465 285 Y HA 0.167 4.717 4.550 0.000 0.000 0.289 285 Y C 1.444 177.307 175.900 -0.062 0.000 1.150 285 Y CA 0.550 58.626 58.100 -0.040 0.000 1.293 285 Y CB -0.143 38.331 38.460 0.024 0.000 0.977 285 Y HN -0.130 nan 8.280 nan 0.000 0.556 286 R N 1.249 121.380 120.500 -0.615 0.000 2.236 286 R HA 0.229 4.569 4.340 0.000 0.000 0.208 286 R C 0.813 176.950 176.300 -0.273 0.000 1.036 286 R CA 0.490 56.301 56.100 -0.483 0.000 1.001 286 R CB -0.275 29.737 30.300 -0.480 0.000 0.896 286 R HN 0.501 nan 8.270 nan 0.000 0.464 287 G N 0.129 108.768 108.800 -0.268 0.000 4.485 287 G HA2 0.218 4.178 3.960 0.000 0.000 0.238 287 G HA3 0.218 4.178 3.960 0.000 0.000 0.238 287 G C -0.773 173.934 174.900 -0.321 0.000 1.216 287 G CA -0.518 44.427 45.100 -0.259 0.000 0.611 287 G HN -0.075 nan 8.290 nan 0.000 0.422 288 V N 1.534 121.137 119.914 -0.518 0.000 2.585 288 V HA 0.493 4.613 4.120 0.000 0.000 0.296 288 V C 0.791 176.523 176.094 -0.603 0.000 1.035 288 V CA 0.337 62.254 62.300 -0.639 0.000 1.084 288 V CB 1.216 32.346 31.823 -1.155 0.000 0.953 288 V HN 0.732 nan 8.190 nan 0.000 0.483 289 S N 4.333 119.845 115.700 -0.313 0.000 2.707 289 S HA 0.750 5.220 4.470 0.000 0.000 0.303 289 S C -0.446 174.106 174.600 -0.080 0.000 1.132 289 S CA -0.247 57.835 58.200 -0.197 0.000 1.046 289 S CB 1.523 64.638 63.200 -0.140 0.000 1.004 289 S HN 1.251 nan 8.310 nan 0.000 0.483 290 A N 4.550 127.347 122.820 -0.038 0.000 2.269 290 A HA 0.603 4.923 4.320 0.000 0.000 0.302 290 A C -0.068 177.492 177.584 -0.040 0.000 1.266 290 A CA -0.666 51.394 52.037 0.037 0.000 0.894 290 A CB 0.198 19.287 19.000 0.149 0.000 1.147 290 A HN 0.834 nan 8.150 nan 0.000 0.537 291 K N 2.753 123.157 120.400 0.006 0.000 2.185 291 K HA 0.483 4.803 4.320 0.000 0.000 0.269 291 K C -0.436 176.178 176.600 0.024 0.000 0.987 291 K CA -0.203 56.083 56.287 -0.002 0.000 0.865 291 K CB 1.435 33.937 32.500 0.003 0.000 1.090 291 K HN 0.694 nan 8.250 nan 0.000 0.450 292 M N 2.391 122.002 119.600 0.019 0.000 2.209 292 M HA 0.210 4.690 4.480 0.000 0.000 0.355 292 M C -0.112 176.221 176.300 0.055 0.000 1.171 292 M CA -0.066 55.264 55.300 0.049 0.000 1.069 292 M CB 1.283 33.917 32.600 0.057 0.000 1.622 292 M HN 0.633 nan 8.290 nan 0.000 0.459 293 T N -0.080 114.511 114.554 0.062 0.000 3.412 293 T HA 0.064 4.414 4.350 0.000 0.000 0.305 293 T C 0.333 175.068 174.700 0.059 0.000 0.892 293 T CA -0.484 61.649 62.100 0.055 0.000 0.936 293 T CB 0.426 69.319 68.868 0.042 0.000 1.202 293 T HN 0.646 nan 8.240 nan 0.000 0.621 294 Q N 1.501 121.343 119.800 0.071 0.000 2.394 294 Q HA 0.524 4.864 4.340 0.000 0.000 0.248 294 Q C -0.299 175.736 176.000 0.059 0.000 0.992 294 Q CA -0.138 55.704 55.803 0.065 0.000 0.888 294 Q CB 1.116 29.899 28.738 0.076 0.000 1.257 294 Q HN 0.173 nan 8.270 nan 0.000 0.462 295 S N 2.543 118.268 115.700 0.040 0.000 2.594 295 S HA 0.437 4.907 4.470 0.000 0.000 0.322 295 S C -0.453 174.152 174.600 0.008 0.000 1.085 295 S CA -0.810 57.405 58.200 0.026 0.000 1.116 295 S CB -0.210 63.002 63.200 0.021 0.000 0.979 295 S HN 0.531 nan 8.310 nan 0.000 0.465 296 I N 6.787 127.350 120.570 -0.012 0.000 2.347 296 I HA 0.285 4.455 4.170 0.000 0.000 0.294 296 I C -2.017 174.068 176.117 -0.053 0.000 1.090 296 I CA -2.100 59.174 61.300 -0.043 0.000 1.314 296 I CB 0.680 38.613 38.000 -0.113 0.000 1.423 296 I HN 0.408 nan 8.210 nan 0.000 0.503 297 P HA 0.122 nan 4.420 nan 0.000 0.273 297 P C 0.686 177.949 177.300 -0.061 0.000 1.250 297 P CA -0.213 62.861 63.100 -0.043 0.000 0.793 297 P CB 0.586 32.268 31.700 -0.030 0.000 1.011 298 T N -0.506 114.007 114.554 -0.068 0.000 2.851 298 T HA -0.119 4.231 4.350 0.000 0.000 0.262 298 T C 1.411 176.060 174.700 -0.086 0.000 1.043 298 T CA 1.309 63.354 62.100 -0.092 0.000 1.140 298 T CB -0.599 68.202 68.868 -0.112 0.000 0.872 298 T HN 0.635 nan 8.240 nan 0.000 0.446 299 E N 1.553 121.713 120.200 -0.066 0.000 2.396 299 E HA -0.178 4.172 4.350 0.000 0.000 0.200 299 E C 1.415 178.002 176.600 -0.021 0.000 1.023 299 E CA 1.156 57.528 56.400 -0.047 0.000 0.857 299 E CB -0.477 29.204 29.700 -0.032 0.000 0.775 299 E HN 0.488 nan 8.360 nan 0.000 0.525 300 N N 0.303 118.987 118.700 -0.027 0.000 2.416 300 N HA 0.051 4.791 4.740 0.000 0.000 0.177 300 N C -0.018 175.489 175.510 -0.004 0.000 1.036 300 N CA 0.219 53.262 53.050 -0.012 0.000 0.901 300 N CB 0.316 38.790 38.487 -0.023 0.000 0.976 300 N HN 0.164 nan 8.380 nan 0.000 0.444 301 I N 2.144 122.706 120.570 -0.013 0.000 2.270 301 I HA 0.021 4.191 4.170 0.000 0.000 0.300 301 I C 1.060 177.274 176.117 0.162 0.000 1.186 301 I CA 0.440 61.760 61.300 0.033 0.000 1.431 301 I CB -0.827 37.174 38.000 0.003 0.000 1.485 301 I HN 0.159 nan 8.210 nan 0.000 0.650 302 T N 1.926 116.567 114.554 0.146 0.000 3.085 302 T HA 0.009 4.359 4.350 0.000 0.000 0.263 302 T C 0.665 175.502 174.700 0.228 0.000 1.127 302 T CA 0.332 62.574 62.100 0.236 0.000 1.103 302 T CB -0.029 68.911 68.868 0.120 0.000 0.921 302 T HN 0.694 nan 8.240 nan 0.000 0.510 303 K N -0.545 119.839 120.400 -0.027 0.000 2.597 303 K HA 0.524 4.844 4.320 0.000 0.000 0.282 303 K C -3.703 172.677 176.600 -0.366 0.000 0.975 303 K CA -2.356 53.442 56.287 -0.815 0.000 0.867 303 K CB 0.646 32.143 32.500 -1.673 0.000 1.465 303 K HN -0.280 nan 8.250 nan 0.000 0.417 304 P HA 0.040 nan 4.420 nan 0.000 0.261 304 P C -0.735 176.560 177.300 -0.008 0.000 1.183 304 P CA 0.281 63.353 63.100 -0.047 0.000 0.761 304 P CB 0.248 31.964 31.700 0.026 0.000 0.785 305 I N 3.162 123.773 120.570 0.068 0.000 2.342 305 I HA 0.169 4.339 4.170 0.000 0.000 0.291 305 I C 1.347 177.511 176.117 0.078 0.000 1.010 305 I CA 0.153 61.488 61.300 0.058 0.000 1.308 305 I CB 1.311 39.341 38.000 0.049 0.000 1.400 305 I HN 0.391 nan 8.210 nan 0.000 0.488 306 T N 2.578 117.165 114.554 0.055 0.000 3.058 306 T HA 0.331 4.681 4.350 0.000 0.000 0.278 306 T C 0.271 174.987 174.700 0.027 0.000 0.974 306 T CA -0.474 61.651 62.100 0.043 0.000 0.893 306 T CB 0.234 69.107 68.868 0.008 0.000 1.138 306 T HN 0.676 nan 8.240 nan 0.000 0.529 307 R N -0.115 120.409 120.500 0.040 0.000 2.663 307 R HA 0.758 5.098 4.340 0.000 0.000 0.267 307 R C -1.903 174.413 176.300 0.026 0.000 1.038 307 R CA -1.078 55.035 56.100 0.023 0.000 0.886 307 R CB 1.566 31.859 30.300 -0.011 0.000 1.249 307 R HN 0.005 nan 8.270 nan 0.000 0.463 308 V N 0.684 120.602 119.914 0.008 0.000 2.881 308 V HA 0.633 4.753 4.120 0.000 0.000 0.316 308 V C -0.434 175.615 176.094 -0.073 0.000 1.070 308 V CA -0.887 61.351 62.300 -0.104 0.000 0.976 308 V CB 1.916 33.718 31.823 -0.035 0.000 1.038 308 V HN 0.781 nan 8.190 nan 0.000 0.446 309 K N 2.517 122.827 120.400 -0.150 0.000 2.652 309 K HA 0.514 4.835 4.320 0.000 0.000 0.249 309 K C -2.072 174.500 176.600 -0.047 0.000 0.986 309 K CA -0.628 55.618 56.287 -0.068 0.000 0.867 309 K CB 1.636 34.087 32.500 -0.083 0.000 1.201 309 K HN 0.558 nan 8.250 nan 0.000 0.450 310 L N 3.918 125.180 121.223 0.064 0.000 2.265 310 L HA 0.504 4.845 4.340 0.000 0.000 0.289 310 L C -1.067 175.890 176.870 0.146 0.000 1.033 310 L CA 0.349 55.249 54.840 0.100 0.000 0.814 310 L CB 1.189 43.335 42.059 0.145 0.000 1.203 310 L HN 0.690 nan 8.230 nan 0.000 0.423 311 S N 3.801 119.592 115.700 0.153 0.000 2.632 311 S HA 0.797 5.267 4.470 0.000 0.000 0.289 311 S C -0.912 173.838 174.600 0.250 0.000 1.115 311 S CA -0.713 57.593 58.200 0.176 0.000 0.889 311 S CB 1.648 64.886 63.200 0.063 0.000 1.116 311 S HN 0.657 nan 8.310 nan 0.000 0.486 312 Y N -0.565 119.721 120.300 -0.023 0.000 2.588 312 Y HA 0.830 5.380 4.550 0.000 0.000 0.343 312 Y C -1.321 174.454 175.900 -0.208 0.000 1.065 312 Y CA -1.142 56.830 58.100 -0.212 0.000 1.038 312 Y CB 1.491 39.700 38.460 -0.418 0.000 1.297 312 Y HN 0.996 nan 8.280 nan 0.000 0.467 313 K N 3.786 123.861 120.400 -0.542 0.000 2.532 313 K HA 0.711 5.031 4.320 0.000 0.000 0.265 313 K C -1.409 174.890 176.600 -0.502 0.000 0.948 313 K CA -0.813 55.127 56.287 -0.578 0.000 0.842 313 K CB 2.899 35.203 32.500 -0.326 0.000 1.392 313 K HN 0.912 nan 8.250 nan 0.000 0.436 314 I N -1.804 118.463 120.570 -0.505 0.000 4.030 314 I HA 0.528 4.698 4.170 0.000 0.000 0.248 314 I C -0.033 175.892 176.117 -0.319 0.000 1.284 314 I CA -0.948 60.049 61.300 -0.504 0.000 1.223 314 I CB 1.202 38.814 38.000 -0.648 0.000 1.446 314 I HN 0.748 nan 8.210 nan 0.000 0.519 315 N N -1.727 116.803 118.700 -0.284 0.000 2.104 315 N HA 0.126 4.866 4.740 0.000 0.000 0.227 315 N C -0.827 174.606 175.510 -0.128 0.000 1.321 315 N CA 0.172 53.119 53.050 -0.172 0.000 0.877 315 N CB 1.005 39.411 38.487 -0.135 0.000 1.117 315 N HN 0.534 nan 8.380 nan 0.000 0.486 316 Q N 0.182 119.899 119.800 -0.139 0.000 2.359 316 Q HA 0.308 4.648 4.340 0.000 0.000 0.274 316 Q C -0.009 175.942 176.000 -0.083 0.000 1.074 316 Q CA -0.544 55.206 55.803 -0.089 0.000 0.810 316 Q CB 1.750 30.451 28.738 -0.061 0.000 1.342 316 Q HN 0.079 nan 8.270 nan 0.000 0.427 317 Q N 0.360 120.125 119.800 -0.059 0.000 2.124 317 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 317 Q C 1.394 177.374 176.000 -0.034 0.000 0.977 317 Q CA 1.853 57.627 55.803 -0.048 0.000 0.850 317 Q CB -0.234 28.482 28.738 -0.037 0.000 0.901 317 Q HN 0.877 nan 8.270 nan 0.000 0.429 318 T N -2.627 111.911 114.554 -0.027 0.000 3.496 318 T HA 0.389 4.739 4.350 0.000 0.000 0.253 318 T C 1.031 175.731 174.700 -0.001 0.000 1.134 318 T CA 0.524 62.617 62.100 -0.013 0.000 0.993 318 T CB 0.060 68.921 68.868 -0.011 0.000 1.018 318 T HN 0.208 nan 8.240 nan 0.000 0.571 319 A N 0.212 123.026 122.820 -0.010 0.000 2.263 319 A HA 0.473 4.793 4.320 0.000 0.000 0.200 319 A C 1.821 179.417 177.584 0.020 0.000 1.428 319 A CA -0.242 51.804 52.037 0.015 0.000 1.050 319 A CB 0.083 19.063 19.000 -0.033 0.000 1.226 319 A HN 0.494 nan 8.150 nan 0.000 0.501 320 I N 0.451 121.013 120.570 -0.014 0.000 2.454 320 I HA -0.157 4.013 4.170 0.000 0.000 0.254 320 I C 2.177 178.308 176.117 0.023 0.000 1.156 320 I CA 1.610 62.904 61.300 -0.010 0.000 1.433 320 I CB -0.268 37.711 38.000 -0.034 0.000 1.082 320 I HN 0.393 nan 8.210 nan 0.000 0.432 321 G N 0.087 108.903 108.800 0.027 0.000 3.088 321 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 321 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 321 G C 0.482 175.415 174.900 0.054 0.000 1.159 321 G CA -0.165 44.956 45.100 0.035 0.000 0.760 321 G HN 0.139 nan 8.290 nan 0.000 0.550 322 N N 1.981 120.727 118.700 0.076 0.000 2.555 322 N HA 0.170 4.910 4.740 0.000 0.000 0.244 322 N C 0.461 176.052 175.510 0.134 0.000 1.114 322 N CA -0.347 52.767 53.050 0.106 0.000 0.963 322 N CB 0.883 39.449 38.487 0.132 0.000 1.276 322 N HN 0.017 nan 8.380 nan 0.000 0.510 323 V N 1.415 121.393 119.914 0.107 0.000 2.458 323 V HA 0.295 4.415 4.120 0.000 0.000 0.287 323 V C 0.792 176.959 176.094 0.121 0.000 1.009 323 V CA -1.161 61.199 62.300 0.101 0.000 1.091 323 V CB -0.525 31.343 31.823 0.076 0.000 0.960 323 V HN 0.562 nan 8.190 nan 0.000 0.476 324 A N 4.104 126.988 122.820 0.107 0.000 2.253 324 A HA 0.658 4.978 4.320 0.000 0.000 0.316 324 A C 0.469 178.094 177.584 0.067 0.000 1.327 324 A CA -0.354 51.746 52.037 0.106 0.000 0.917 324 A CB 0.307 19.283 19.000 -0.040 0.000 1.162 324 A HN 0.871 nan 8.150 nan 0.000 0.535 325 T N 2.968 117.586 114.554 0.106 0.000 2.909 325 T HA 0.377 4.727 4.350 0.000 0.000 0.286 325 T C 1.319 176.074 174.700 0.093 0.000 1.002 325 T CA -0.239 61.904 62.100 0.072 0.000 1.074 325 T CB 0.952 69.855 68.868 0.058 0.000 0.984 325 T HN 0.498 nan 8.240 nan 0.000 0.495 326 L N 1.817 123.072 121.223 0.053 0.000 2.253 326 L HA 0.225 4.565 4.340 0.000 0.000 0.205 326 L C 2.653 179.538 176.870 0.025 0.000 1.078 326 L CA 0.441 55.313 54.840 0.053 0.000 0.805 326 L CB -0.341 41.725 42.059 0.011 0.000 0.963 326 L HN 0.853 nan 8.230 nan 0.000 0.459 327 G N -0.784 108.021 108.800 0.009 0.000 2.625 327 G HA2 -0.174 3.786 3.960 0.000 0.000 0.214 327 G HA3 -0.174 3.786 3.960 0.000 0.000 0.214 327 G C 1.395 176.283 174.900 -0.020 0.000 1.132 327 G CA 1.000 46.095 45.100 -0.008 0.000 0.782 327 G HN 0.249 nan 8.290 nan 0.000 0.538 328 T N 1.421 115.962 114.554 -0.021 0.000 2.665 328 T HA -0.137 4.213 4.350 0.000 0.000 0.268 328 T C 2.164 176.827 174.700 -0.061 0.000 1.035 328 T CA 1.114 63.187 62.100 -0.044 0.000 1.151 328 T CB -0.129 68.703 68.868 -0.061 0.000 0.862 328 T HN 0.175 nan 8.240 nan 0.000 0.438 329 M N 0.596 120.153 119.600 -0.072 0.000 2.428 329 M HA 0.333 4.813 4.480 0.000 0.000 0.239 329 M C 1.128 177.392 176.300 -0.060 0.000 1.121 329 M CA 0.236 55.490 55.300 -0.078 0.000 1.019 329 M CB -0.350 32.189 32.600 -0.102 0.000 1.485 329 M HN 0.438 nan 8.290 nan 0.000 0.484 330 G N 1.052 109.823 108.800 -0.049 0.000 2.357 330 G HA2 0.017 3.977 3.960 0.000 0.000 0.643 330 G HA3 0.017 3.977 3.960 0.000 0.000 0.643 330 G C -3.276 171.600 174.900 -0.041 0.000 1.358 330 G CA -1.376 43.699 45.100 -0.042 0.000 0.986 330 G HN -0.030 nan 8.290 nan 0.000 0.620 331 P HA 0.398 nan 4.420 nan 0.000 0.264 331 P C 0.162 177.436 177.300 -0.044 0.000 1.183 331 P CA 0.788 63.867 63.100 -0.036 0.000 0.763 331 P CB 0.730 32.409 31.700 -0.035 0.000 0.807 332 A N 2.489 125.283 122.820 -0.044 0.000 2.415 332 A HA 0.483 4.803 4.320 0.000 0.000 0.309 332 A C 0.240 177.786 177.584 -0.062 0.000 1.356 332 A CA 0.237 52.239 52.037 -0.058 0.000 0.998 332 A CB -0.510 18.460 19.000 -0.051 0.000 1.145 332 A HN 0.397 nan 8.150 nan 0.000 0.545 333 S N 1.872 117.533 115.700 -0.064 0.000 2.543 333 S HA 0.580 5.050 4.470 0.000 0.000 0.271 333 S C -1.328 173.249 174.600 -0.039 0.000 1.148 333 S CA -0.373 57.794 58.200 -0.055 0.000 0.914 333 S CB 1.347 64.516 63.200 -0.051 0.000 1.096 333 S HN 0.717 nan 8.310 nan 0.000 0.471 334 V N 4.400 124.305 119.914 -0.015 0.000 2.487 334 V HA 0.724 4.844 4.120 0.000 0.000 0.298 334 V C -0.022 176.128 176.094 0.093 0.000 1.028 334 V CA -0.532 61.796 62.300 0.046 0.000 0.860 334 V CB 1.635 33.504 31.823 0.075 0.000 0.991 334 V HN 0.963 nan 8.190 nan 0.000 0.427 335 S N 4.765 120.526 115.700 0.101 0.000 2.607 335 S HA 0.937 5.407 4.470 0.000 0.000 0.303 335 S C -0.915 173.813 174.600 0.213 0.000 1.086 335 S CA -0.664 57.560 58.200 0.041 0.000 0.995 335 S CB 1.999 65.180 63.200 -0.032 0.000 1.084 335 S HN 0.667 nan 8.310 nan 0.000 0.507 336 F N -0.902 119.126 119.950 0.130 0.000 2.578 336 F HA 0.821 5.348 4.527 0.000 0.000 0.311 336 F C -0.375 175.499 175.800 0.124 0.000 1.094 336 F CA -0.962 57.122 58.000 0.139 0.000 0.923 336 F CB 1.721 40.844 39.000 0.205 0.000 1.230 336 F HN 0.638 nan 8.300 nan 0.000 0.450 337 S N 1.757 117.584 115.700 0.213 0.000 2.605 337 S HA 0.709 5.179 4.470 0.000 0.000 0.308 337 S C -1.205 173.469 174.600 0.123 0.000 1.113 337 S CA -0.411 57.853 58.200 0.107 0.000 1.049 337 S CB 1.065 64.292 63.200 0.045 0.000 1.001 337 S HN 0.741 nan 8.310 nan 0.000 0.480 338 S N 3.467 119.237 115.700 0.117 0.000 2.451 338 S HA 0.661 5.131 4.470 0.000 0.000 0.301 338 S C 0.641 175.269 174.600 0.047 0.000 1.116 338 S CA -0.743 57.509 58.200 0.086 0.000 1.093 338 S CB 1.409 64.677 63.200 0.113 0.000 1.017 338 S HN 0.995 nan 8.310 nan 0.000 0.482 339 G N 0.971 109.789 108.800 0.029 0.000 2.491 339 G HA2 0.250 4.210 3.960 0.000 0.000 0.238 339 G HA3 0.250 4.210 3.960 0.000 0.000 0.238 339 G C 0.388 175.300 174.900 0.020 0.000 1.277 339 G CA -0.350 44.763 45.100 0.021 0.000 0.851 339 G HN 0.997 nan 8.290 nan 0.000 0.573 340 N N -0.154 118.559 118.700 0.022 0.000 2.857 340 N HA -0.281 4.459 4.740 0.000 0.000 0.242 340 N C 1.734 177.257 175.510 0.022 0.000 0.983 340 N CA 0.881 53.944 53.050 0.023 0.000 0.934 340 N CB -0.941 37.559 38.487 0.022 0.000 1.115 340 N HN 0.730 nan 8.380 nan 0.000 0.593 341 G N 0.748 109.563 108.800 0.024 0.000 2.469 341 G HA2 -0.281 3.679 3.960 0.000 0.000 0.219 341 G HA3 -0.281 3.679 3.960 0.000 0.000 0.219 341 G C 1.221 176.133 174.900 0.019 0.000 1.150 341 G CA 1.350 46.470 45.100 0.033 0.000 0.763 341 G HN 0.349 nan 8.290 nan 0.000 0.561 342 N N -0.193 118.507 118.700 -0.001 0.000 2.270 342 N HA 0.124 4.864 4.740 0.000 0.000 0.198 342 N C 0.103 175.611 175.510 -0.004 0.000 1.117 342 N CA -0.133 52.910 53.050 -0.012 0.000 0.845 342 N CB 0.773 39.240 38.487 -0.033 0.000 0.980 342 N HN 0.073 nan 8.380 nan 0.000 0.486 343 V N 3.191 123.110 119.914 0.008 0.000 2.479 343 V HA 0.120 4.240 4.120 0.000 0.000 0.281 343 V C -1.993 174.106 176.094 0.009 0.000 1.031 343 V CA -1.218 61.088 62.300 0.009 0.000 1.038 343 V CB 0.675 32.509 31.823 0.018 0.000 0.981 343 V HN -0.004 nan 8.190 nan 0.000 0.478 344 P HA 0.262 nan 4.420 nan 0.000 0.263 344 P C 0.937 178.239 177.300 0.003 0.000 1.195 344 P CA 1.268 64.361 63.100 -0.011 0.000 0.762 344 P CB 0.654 32.330 31.700 -0.039 0.000 0.799 345 G N 1.497 110.315 108.800 0.029 0.000 2.307 345 G HA2 -0.265 3.695 3.960 0.000 0.000 0.210 345 G HA3 -0.265 3.695 3.960 0.000 0.000 0.210 345 G C 0.947 175.911 174.900 0.107 0.000 1.005 345 G CA 0.147 45.283 45.100 0.061 0.000 0.634 345 G HN 0.367 nan 8.290 nan 0.000 0.496 346 V N 0.808 120.770 119.914 0.081 0.000 2.323 346 V HA 0.212 4.333 4.120 0.000 0.000 0.244 346 V C 2.461 178.622 176.094 0.112 0.000 1.041 346 V CA 2.220 64.564 62.300 0.073 0.000 1.025 346 V CB -0.154 31.693 31.823 0.039 0.000 0.656 346 V HN 0.391 nan 8.190 nan 0.000 0.451 347 L N -1.601 119.704 121.223 0.138 0.000 2.803 347 L HA 0.331 4.671 4.340 0.000 0.000 0.246 347 L C 0.971 177.971 176.870 0.216 0.000 1.100 347 L CA 0.059 55.021 54.840 0.205 0.000 0.919 347 L CB 0.655 42.815 42.059 0.168 0.000 1.285 347 L HN 0.202 nan 8.230 nan 0.000 0.522 348 R N 1.602 122.185 120.500 0.137 0.000 2.621 348 R HA 0.444 4.784 4.340 0.000 0.000 0.284 348 R C -3.030 173.299 176.300 0.050 0.000 0.998 348 R CA -1.406 54.741 56.100 0.078 0.000 0.895 348 R CB 2.980 33.292 30.300 0.020 0.000 1.195 348 R HN -0.268 nan 8.270 nan 0.000 0.450 349 P HA 0.398 nan 4.420 nan 0.000 0.286 349 P C -0.583 176.762 177.300 0.075 0.000 1.292 349 P CA -0.739 62.369 63.100 0.015 0.000 0.842 349 P CB 1.440 33.113 31.700 -0.044 0.000 1.207 350 I N -3.461 117.155 120.570 0.076 0.000 2.910 350 I HA 0.682 4.852 4.170 0.000 0.000 0.310 350 I C -0.931 175.181 176.117 -0.008 0.000 1.043 350 I CA -0.763 60.547 61.300 0.018 0.000 1.053 350 I CB 2.230 40.227 38.000 -0.005 0.000 1.242 350 I HN 0.048 nan 8.210 nan 0.000 0.452 351 T N 5.152 119.644 114.554 -0.104 0.000 2.809 351 T HA 0.542 4.892 4.350 0.000 0.000 0.284 351 T C -0.359 174.253 174.700 -0.147 0.000 0.992 351 T CA -0.423 61.618 62.100 -0.099 0.000 0.957 351 T CB 1.208 70.007 68.868 -0.115 0.000 0.942 351 T HN 0.371 nan 8.240 nan 0.000 0.439 352 L N 3.331 124.496 121.223 -0.097 0.000 2.289 352 L HA 0.700 5.040 4.340 0.000 0.000 0.285 352 L C -0.514 176.312 176.870 -0.073 0.000 1.049 352 L CA -1.041 53.737 54.840 -0.102 0.000 0.804 352 L CB 1.435 43.432 42.059 -0.104 0.000 1.195 352 L HN 0.310 nan 8.230 nan 0.000 0.428 353 V N 2.818 122.708 119.914 -0.041 0.000 2.380 353 V HA 0.539 4.659 4.120 0.000 0.000 0.286 353 V C 0.173 176.328 176.094 0.102 0.000 1.015 353 V CA -0.507 61.804 62.300 0.018 0.000 0.834 353 V CB 1.522 33.362 31.823 0.029 0.000 1.009 353 V HN 0.859 nan 8.190 nan 0.000 0.428 354 A N 5.397 128.271 122.820 0.091 0.000 2.301 354 A HA 0.873 5.193 4.320 0.000 0.000 0.312 354 A C -0.852 176.951 177.584 0.365 0.000 1.182 354 A CA -0.422 51.723 52.037 0.180 0.000 0.826 354 A CB 0.650 19.738 19.000 0.147 0.000 1.134 354 A HN 1.044 nan 8.150 nan 0.000 0.501 355 Y N 0.244 120.730 120.300 0.311 0.000 2.409 355 Y HA 0.751 5.301 4.550 0.000 0.000 0.343 355 Y C -0.331 175.665 175.900 0.161 0.000 0.973 355 Y CA -0.917 57.332 58.100 0.248 0.000 1.064 355 Y CB 1.266 39.823 38.460 0.163 0.000 1.207 355 Y HN 0.858 nan 8.280 nan 0.000 0.452 356 E N 1.548 121.800 120.200 0.086 0.000 2.433 356 E HA 0.448 4.798 4.350 0.000 0.000 0.278 356 E C -1.204 175.346 176.600 -0.082 0.000 0.976 356 E CA -1.403 54.918 56.400 -0.131 0.000 0.793 356 E CB 1.705 31.106 29.700 -0.499 0.000 1.311 356 E HN 0.627 nan 8.360 nan 0.000 0.460 357 K N 0.941 121.292 120.400 -0.081 0.000 3.096 357 K HA -0.182 4.138 4.320 0.000 0.000 0.266 357 K C -0.522 176.087 176.600 0.015 0.000 1.043 357 K CA 0.910 57.167 56.287 -0.050 0.000 0.758 357 K CB -1.593 30.851 32.500 -0.094 0.000 1.260 357 K HN 0.619 nan 8.250 nan 0.000 0.481 358 M N 0.431 120.076 119.600 0.076 0.000 2.367 358 M HA 0.112 4.592 4.480 0.000 0.000 0.339 358 M C 0.610 176.946 176.300 0.059 0.000 1.177 358 M CA -0.272 55.077 55.300 0.081 0.000 1.068 358 M CB 1.518 34.195 32.600 0.128 0.000 1.602 358 M HN -0.026 nan 8.290 nan 0.000 0.457 359 T N 4.285 118.861 114.554 0.036 0.000 2.829 359 T HA 0.141 4.491 4.350 0.000 0.000 0.293 359 T C -2.322 172.400 174.700 0.037 0.000 0.970 359 T CA -0.706 61.410 62.100 0.028 0.000 1.168 359 T CB -0.237 68.641 68.868 0.017 0.000 0.911 359 T HN 0.328 nan 8.240 nan 0.000 0.535 360 P HA 0.107 nan 4.420 nan 0.000 0.267 360 P C 0.821 178.142 177.300 0.035 0.000 1.201 360 P CA -0.015 63.114 63.100 0.047 0.000 0.775 360 P CB 0.259 31.983 31.700 0.040 0.000 0.854 361 L N -2.061 119.184 121.223 0.038 0.000 4.884 361 L HA -0.266 4.074 4.340 0.000 0.000 0.430 361 L C 0.707 177.587 176.870 0.017 0.000 1.087 361 L CA 0.726 55.582 54.840 0.026 0.000 1.033 361 L CB -2.399 39.673 42.059 0.021 0.000 2.030 361 L HN 0.534 nan 8.230 nan 0.000 0.762 362 S N 0.715 116.423 115.700 0.014 0.000 2.681 362 S HA 0.799 5.269 4.470 0.000 0.000 0.270 362 S C 0.021 174.610 174.600 -0.019 0.000 1.209 362 S CA -0.676 57.523 58.200 -0.002 0.000 0.988 362 S CB 2.253 65.451 63.200 -0.003 0.000 1.006 362 S HN 0.330 nan 8.310 nan 0.000 0.558 363 I N -0.549 120.001 120.570 -0.032 0.000 2.378 363 I HA 0.572 4.742 4.170 0.000 0.000 0.291 363 I C -1.067 174.998 176.117 -0.087 0.000 0.992 363 I CA -1.159 60.109 61.300 -0.052 0.000 1.154 363 I CB 1.356 39.338 38.000 -0.029 0.000 1.315 363 I HN 0.523 nan 8.210 nan 0.000 0.448 364 L N 5.857 126.989 121.223 -0.152 0.000 2.270 364 L HA 0.394 4.734 4.340 0.000 0.000 0.286 364 L C 0.257 177.047 176.870 -0.133 0.000 1.059 364 L CA 0.434 55.155 54.840 -0.198 0.000 0.839 364 L CB 1.068 42.881 42.059 -0.410 0.000 1.221 364 L HN 0.812 nan 8.230 nan 0.000 0.431 365 T N 4.473 118.987 114.554 -0.067 0.000 2.780 365 T HA 0.509 4.859 4.350 0.000 0.000 0.294 365 T C -0.587 174.118 174.700 0.009 0.000 0.949 365 T CA -0.328 61.761 62.100 -0.018 0.000 1.074 365 T CB 0.331 69.197 68.868 -0.004 0.000 0.910 365 T HN 0.362 nan 8.240 nan 0.000 0.501 366 V N 4.866 124.813 119.914 0.056 0.000 2.409 366 V HA 0.738 4.858 4.120 0.000 0.000 0.291 366 V C 0.157 176.327 176.094 0.128 0.000 1.020 366 V CA -0.930 61.437 62.300 0.111 0.000 0.848 366 V CB 1.223 33.141 31.823 0.158 0.000 0.990 366 V HN 1.097 nan 8.190 nan 0.000 0.430 367 A N 3.893 126.769 122.820 0.094 0.000 2.303 367 A HA 0.897 5.217 4.320 0.000 0.000 0.320 367 A C 0.205 177.811 177.584 0.036 0.000 1.192 367 A CA -0.149 51.918 52.037 0.049 0.000 0.821 367 A CB 1.318 20.330 19.000 0.021 0.000 1.188 367 A HN 1.003 nan 8.150 nan 0.000 0.492 368 G N 0.201 109.000 108.800 -0.002 0.000 2.453 368 G HA2 0.603 4.563 3.960 0.000 0.000 0.323 368 G HA3 0.603 4.563 3.960 0.000 0.000 0.323 368 G C -1.227 173.610 174.900 -0.106 0.000 1.198 368 G CA -0.575 44.462 45.100 -0.104 0.000 0.959 368 G HN 1.000 nan 8.290 nan 0.000 0.482 369 V N 0.559 120.376 119.914 -0.162 0.000 2.623 369 V HA 0.660 4.780 4.120 0.000 0.000 0.304 369 V C -0.393 175.613 176.094 -0.146 0.000 1.054 369 V CA -0.856 61.381 62.300 -0.106 0.000 0.882 369 V CB 1.713 33.491 31.823 -0.075 0.000 1.002 369 V HN 0.832 nan 8.190 nan 0.000 0.424 370 S N 3.916 119.557 115.700 -0.098 0.000 2.536 370 S HA 0.625 5.095 4.470 0.000 0.000 0.287 370 S C -0.930 173.552 174.600 -0.197 0.000 1.101 370 S CA -0.932 57.144 58.200 -0.206 0.000 0.950 370 S CB 1.711 64.796 63.200 -0.191 0.000 1.056 370 S HN 0.730 nan 8.310 nan 0.000 0.481 371 N N 1.511 120.014 118.700 -0.328 0.000 2.354 371 N HA 0.479 5.219 4.740 0.000 0.000 0.287 371 N C -1.633 173.689 175.510 -0.313 0.000 1.016 371 N CA -0.288 52.657 53.050 -0.175 0.000 0.871 371 N CB 1.462 39.906 38.487 -0.072 0.000 1.299 371 N HN 0.520 nan 8.380 nan 0.000 0.482 372 Y N 0.026 120.304 120.300 -0.037 0.000 2.587 372 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 372 Y C 0.524 176.398 175.900 -0.043 0.000 1.065 372 Y CA -0.844 57.220 58.100 -0.059 0.000 1.126 372 Y CB 1.597 39.992 38.460 -0.109 0.000 1.279 372 Y HN 0.252 nan 8.280 nan 0.000 0.489 373 E N 2.236 122.501 120.200 0.110 0.000 2.113 373 E HA 0.521 4.871 4.350 0.000 0.000 0.273 373 E C -1.340 175.381 176.600 0.202 0.000 0.924 373 E CA -0.357 56.100 56.400 0.094 0.000 0.764 373 E CB 1.304 30.907 29.700 -0.162 0.000 1.104 373 E HN 0.431 nan 8.360 nan 0.000 0.406 374 L N 3.386 124.716 121.223 0.178 0.000 2.323 374 L HA 0.602 4.942 4.340 0.000 0.000 0.265 374 L C -0.334 176.687 176.870 0.252 0.000 1.012 374 L CA -1.046 53.846 54.840 0.088 0.000 0.820 374 L CB 1.849 43.580 42.059 -0.546 0.000 1.334 374 L HN 0.429 nan 8.230 nan 0.000 0.427 375 I N 2.523 123.285 120.570 0.319 0.000 2.382 375 I HA 0.300 4.470 4.170 0.000 0.000 0.285 375 I C -2.302 174.052 176.117 0.394 0.000 1.007 375 I CA -1.952 59.524 61.300 0.293 0.000 1.142 375 I CB 1.871 39.991 38.000 0.200 0.000 1.289 375 I HN 0.188 nan 8.210 nan 0.000 0.453 376 P HA -0.015 nan 4.420 nan 0.000 0.267 376 P C -0.795 176.521 177.300 0.026 0.000 1.200 376 P CA -0.103 63.090 63.100 0.155 0.000 0.772 376 P CB 0.292 32.035 31.700 0.071 0.000 0.855 377 N N 3.727 122.358 118.700 -0.114 0.000 2.482 377 N HA 0.114 4.854 4.740 0.000 0.000 0.260 377 N C -1.528 173.942 175.510 -0.068 0.000 1.236 377 N CA -1.281 51.722 53.050 -0.078 0.000 0.938 377 N CB -0.243 38.171 38.487 -0.122 0.000 1.128 377 N HN 0.228 nan 8.380 nan 0.000 0.448 378 P HA -0.244 nan 4.420 nan 0.000 0.218 378 P C 0.645 177.918 177.300 -0.045 0.000 1.146 378 P CA 1.352 64.433 63.100 -0.031 0.000 0.820 378 P CB 0.225 31.912 31.700 -0.022 0.000 0.778 379 E N -0.120 120.042 120.200 -0.063 0.000 2.046 379 E HA -0.046 4.304 4.350 0.000 0.000 0.190 379 E C 2.215 178.769 176.600 -0.076 0.000 0.982 379 E CA 0.712 57.072 56.400 -0.066 0.000 0.800 379 E CB -0.684 28.971 29.700 -0.075 0.000 0.756 379 E HN 0.303 nan 8.360 nan 0.000 0.449 380 L N 0.705 121.862 121.223 -0.110 0.000 2.275 380 L HA -0.083 4.257 4.340 0.000 0.000 0.215 380 L C 2.398 179.229 176.870 -0.065 0.000 1.119 380 L CA 0.228 55.000 54.840 -0.113 0.000 0.790 380 L CB -0.124 41.809 42.059 -0.210 0.000 0.919 380 L HN 0.126 nan 8.230 nan 0.000 0.443 381 L N -0.532 120.661 121.223 -0.050 0.000 2.191 381 L HA -0.225 4.115 4.340 0.000 0.000 0.212 381 L C 2.382 179.236 176.870 -0.026 0.000 1.103 381 L CA 1.145 55.968 54.840 -0.027 0.000 0.769 381 L CB -0.388 41.659 42.059 -0.020 0.000 0.908 381 L HN 0.258 nan 8.230 nan 0.000 0.438 382 K N -0.155 120.226 120.400 -0.031 0.000 2.211 382 K HA -0.125 4.195 4.320 0.000 0.000 0.204 382 K C 1.288 177.875 176.600 -0.023 0.000 1.047 382 K CA 1.089 57.360 56.287 -0.026 0.000 0.935 382 K CB 0.016 32.499 32.500 -0.028 0.000 0.728 382 K HN 0.399 nan 8.250 nan 0.000 0.452 383 N N -0.828 117.858 118.700 -0.024 0.000 2.211 383 N HA 0.072 4.812 4.740 0.000 0.000 0.216 383 N C -0.251 175.253 175.510 -0.011 0.000 1.240 383 N CA -0.004 53.036 53.050 -0.018 0.000 0.895 383 N CB 0.778 39.254 38.487 -0.019 0.000 1.102 383 N HN 0.066 nan 8.380 nan 0.000 0.498 384 M N 2.115 121.709 119.600 -0.010 0.000 2.180 384 M HA 0.277 4.757 4.480 0.000 0.000 0.350 384 M C -0.729 175.571 176.300 -0.001 0.000 1.125 384 M CA -0.483 54.820 55.300 0.006 0.000 1.031 384 M CB 1.624 34.239 32.600 0.025 0.000 1.623 384 M HN -0.319 nan 8.290 nan 0.000 0.451 385 V N 3.472 123.383 119.914 -0.005 0.000 2.614 385 V HA 0.329 4.449 4.120 0.000 0.000 0.291 385 V C 0.434 176.506 176.094 -0.035 0.000 1.049 385 V CA -0.512 61.773 62.300 -0.025 0.000 1.038 385 V CB 0.723 32.530 31.823 -0.027 0.000 0.980 385 V HN 0.901 nan 8.190 nan 0.000 0.481 386 T N 3.201 117.714 114.554 -0.069 0.000 2.855 386 T HA 0.788 5.138 4.350 0.000 0.000 0.281 386 T C -0.497 174.092 174.700 -0.184 0.000 1.007 386 T CA -0.983 61.052 62.100 -0.108 0.000 1.009 386 T CB 1.543 70.350 68.868 -0.102 0.000 0.983 386 T HN 0.682 nan 8.240 nan 0.000 0.455 387 R N 1.238 121.592 120.500 -0.244 0.000 2.744 387 R HA 0.430 4.770 4.340 0.000 0.000 0.279 387 R C -0.940 175.186 176.300 -0.291 0.000 0.977 387 R CA -0.946 55.003 56.100 -0.252 0.000 0.906 387 R CB 1.838 32.040 30.300 -0.162 0.000 1.197 387 R HN 0.659 nan 8.270 nan 0.000 0.463 388 Y N 0.275 120.528 120.300 -0.077 0.000 2.457 388 Y HA 0.110 4.660 4.550 0.000 0.000 0.341 388 Y C 1.702 177.597 175.900 -0.008 0.000 1.240 388 Y CA 0.031 58.126 58.100 -0.009 0.000 1.437 388 Y CB 0.614 39.087 38.460 0.022 0.000 1.328 388 Y HN 0.725 nan 8.280 nan 0.000 0.588 389 G N 2.508 111.503 108.800 0.326 0.000 2.554 389 G HA2 0.039 4.000 3.960 0.000 0.000 0.238 389 G HA3 0.039 4.000 3.960 0.000 0.000 0.238 389 G C -0.585 174.423 174.900 0.180 0.000 1.259 389 G CA -0.700 44.560 45.100 0.267 0.000 0.843 389 G HN 0.567 nan 8.290 nan 0.000 0.582 390 K N -0.198 120.286 120.400 0.139 0.000 2.518 390 K HA -0.079 4.241 4.320 0.000 0.000 0.276 390 K C -0.400 176.296 176.600 0.160 0.000 0.974 390 K CA 0.124 56.487 56.287 0.128 0.000 0.986 390 K CB 0.426 32.982 32.500 0.093 0.000 0.901 390 K HN 0.494 nan 8.250 nan 0.000 0.497 391 Y N 2.795 123.112 120.300 0.028 0.000 2.531 391 Y HA -0.000 4.550 4.550 0.000 0.000 0.347 391 Y C -0.463 175.440 175.900 0.006 0.000 1.024 391 Y CA -0.372 57.734 58.100 0.011 0.000 1.306 391 Y CB 0.161 38.624 38.460 0.005 0.000 1.149 391 Y HN 0.423 nan 8.280 nan 0.000 0.527 392 D N 8.503 128.706 120.400 -0.328 0.000 2.468 392 D HA 0.312 4.952 4.640 0.000 0.000 0.272 392 D C -2.182 173.896 176.300 -0.369 0.000 1.221 392 D CA -1.955 51.849 54.000 -0.326 0.000 0.860 392 D CB 1.283 42.005 40.800 -0.129 0.000 1.190 392 D HN 0.299 nan 8.370 nan 0.000 0.509 393 P HA -0.034 nan 4.420 nan 0.000 0.217 393 P C 0.866 178.061 177.300 -0.174 0.000 1.150 393 P CA 0.831 63.725 63.100 -0.344 0.000 0.832 393 P CB 0.567 32.048 31.700 -0.366 0.000 0.787 394 E N -1.262 118.846 120.200 -0.154 0.000 2.472 394 E HA 0.132 4.482 4.350 0.000 0.000 0.196 394 E C 2.052 178.640 176.600 -0.020 0.000 1.033 394 E CA 0.382 56.740 56.400 -0.070 0.000 0.886 394 E CB -0.723 28.939 29.700 -0.063 0.000 0.944 394 E HN 0.178 nan 8.360 nan 0.000 0.492 395 G N 1.783 110.556 108.800 -0.046 0.000 2.491 395 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 395 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 395 G C 1.554 176.507 174.900 0.088 0.000 1.180 395 G CA 0.859 45.982 45.100 0.040 0.000 0.774 395 G HN 0.271 nan 8.290 nan 0.000 0.562 396 L N 0.921 122.109 121.223 -0.057 0.000 2.056 396 L HA 0.063 4.403 4.340 0.000 0.000 0.207 396 L C 2.419 179.218 176.870 -0.118 0.000 1.078 396 L CA 1.650 56.384 54.840 -0.178 0.000 0.749 396 L CB -0.592 41.267 42.059 -0.333 0.000 0.901 396 L HN 0.085 nan 8.230 nan 0.000 0.433 397 N N -1.315 117.362 118.700 -0.038 0.000 2.104 397 N HA -0.273 4.467 4.740 0.000 0.000 0.190 397 N C 1.781 177.348 175.510 0.095 0.000 1.024 397 N CA 1.573 54.633 53.050 0.016 0.000 0.853 397 N CB -0.619 37.888 38.487 0.033 0.000 1.008 397 N HN 0.429 nan 8.380 nan 0.000 0.424 398 Y N 1.433 121.736 120.300 0.004 0.000 2.128 398 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 398 Y C 2.261 178.196 175.900 0.058 0.000 1.154 398 Y CA 1.521 59.647 58.100 0.043 0.000 1.149 398 Y CB -0.732 37.758 38.460 0.050 0.000 0.976 398 Y HN 0.091 nan 8.280 nan 0.000 0.505 399 A N 0.154 123.000 122.820 0.043 0.000 1.877 399 A HA -0.201 4.119 4.320 0.000 0.000 0.216 399 A C 2.262 179.868 177.584 0.038 0.000 1.186 399 A CA 1.916 53.947 52.037 -0.011 0.000 0.620 399 A CB -0.597 18.456 19.000 0.088 0.000 0.822 399 A HN 0.494 nan 8.150 nan 0.000 0.443 400 K N -1.048 119.380 120.400 0.046 0.000 2.103 400 K HA -0.152 4.168 4.320 0.000 0.000 0.207 400 K C 2.125 178.736 176.600 0.019 0.000 1.048 400 K CA 1.613 57.957 56.287 0.095 0.000 0.930 400 K CB -0.254 32.280 32.500 0.055 0.000 0.716 400 K HN 0.621 nan 8.250 nan 0.000 0.444 401 M N 0.660 120.252 119.600 -0.014 0.000 2.236 401 M HA -0.109 4.371 4.480 0.000 0.000 0.266 401 M C 1.647 177.930 176.300 -0.028 0.000 1.070 401 M CA 1.304 56.590 55.300 -0.023 0.000 1.137 401 M CB 0.108 32.739 32.600 0.051 0.000 1.378 401 M HN 0.010 nan 8.290 nan 0.000 0.426 402 I N 1.145 121.661 120.570 -0.089 0.000 2.252 402 I HA -0.229 3.941 4.170 0.000 0.000 0.245 402 I C 2.344 178.456 176.117 -0.008 0.000 1.102 402 I CA 1.196 62.467 61.300 -0.050 0.000 1.385 402 I CB -1.484 36.427 38.000 -0.148 0.000 1.064 402 I HN 0.361 nan 8.210 nan 0.000 0.414 403 L N 0.053 121.263 121.223 -0.021 0.000 2.265 403 L HA -0.185 4.155 4.340 0.000 0.000 0.215 403 L C 2.701 179.543 176.870 -0.047 0.000 1.117 403 L CA 1.087 55.921 54.840 -0.010 0.000 0.782 403 L CB -0.543 41.531 42.059 0.025 0.000 0.914 403 L HN 0.267 nan 8.230 nan 0.000 0.441 404 S N -0.388 115.248 115.700 -0.106 0.000 2.343 404 S HA -0.178 4.292 4.470 0.000 0.000 0.219 404 S C 1.560 175.984 174.600 -0.294 0.000 1.033 404 S CA 0.921 58.974 58.200 -0.246 0.000 1.014 404 S CB -0.246 62.708 63.200 -0.410 0.000 0.915 404 S HN 0.483 nan 8.310 nan 0.000 0.435 405 H N 1.319 120.390 119.070 0.003 0.000 2.704 405 H HA 0.248 4.805 4.556 0.000 0.000 0.315 405 H C 1.711 177.041 175.328 0.004 0.000 1.117 405 H CA -0.046 56.004 56.048 0.004 0.000 1.129 405 H CB -0.265 29.501 29.762 0.008 0.000 1.439 405 H HN 0.417 nan 8.280 nan 0.000 0.528 406 R N 1.336 121.865 120.500 0.048 0.000 2.152 406 R HA -0.105 4.235 4.340 0.000 0.000 0.232 406 R C 0.821 177.132 176.300 0.018 0.000 1.117 406 R CA 1.130 57.248 56.100 0.031 0.000 0.981 406 R CB 0.346 30.642 30.300 -0.007 0.000 0.870 406 R HN 0.473 nan 8.270 nan 0.000 0.451 407 E N -0.194 120.019 120.200 0.021 0.000 2.166 407 E HA -0.108 4.242 4.350 0.000 0.000 0.192 407 E C 1.724 178.336 176.600 0.021 0.000 0.967 407 E CA 0.292 56.695 56.400 0.005 0.000 0.840 407 E CB -0.002 29.697 29.700 -0.001 0.000 0.795 407 E HN 0.430 nan 8.360 nan 0.000 0.470 408 E N 1.371 121.603 120.200 0.053 0.000 2.012 408 E HA -0.148 4.202 4.350 0.000 0.000 0.197 408 E C 0.975 177.598 176.600 0.038 0.000 1.007 408 E CA 0.614 57.042 56.400 0.047 0.000 0.816 408 E CB -0.006 29.732 29.700 0.064 0.000 0.762 408 E HN 0.024 nan 8.360 nan 0.000 0.451 409 L N 0.428 121.687 121.223 0.059 0.000 2.367 409 L HA 0.009 4.349 4.340 0.000 0.000 0.215 409 L C 0.537 177.434 176.870 0.044 0.000 1.197 409 L CA 0.164 55.043 54.840 0.065 0.000 0.836 409 L CB -0.011 42.110 42.059 0.104 0.000 1.242 409 L HN 0.074 nan 8.230 nan 0.000 0.553 410 D N -0.065 120.369 120.400 0.057 0.000 2.749 410 D HA 0.335 4.975 4.640 0.000 0.000 0.338 410 D C -0.839 175.418 176.300 -0.073 0.000 1.236 410 D CA -0.365 53.620 54.000 -0.024 0.000 0.845 410 D CB 0.066 40.848 40.800 -0.031 0.000 1.080 410 D HN 0.120 nan 8.370 nan 0.000 0.497 411 I N 1.646 122.212 120.570 -0.007 0.000 2.416 411 I HA 0.268 4.438 4.170 0.000 0.000 0.288 411 I C 0.773 176.773 176.117 -0.195 0.000 1.051 411 I CA 0.131 61.457 61.300 0.043 0.000 1.375 411 I CB 0.648 38.721 38.000 0.122 0.000 1.407 411 I HN -0.030 nan 8.210 nan 0.000 0.516 412 R N 2.883 123.115 120.500 -0.446 0.000 2.803 412 R HA 0.469 4.809 4.340 0.000 0.000 0.276 412 R C 0.837 177.017 176.300 -0.200 0.000 0.978 412 R CA -0.440 55.263 56.100 -0.661 0.000 0.939 412 R CB 1.640 31.007 30.300 -1.554 0.000 1.179 412 R HN 0.703 nan 8.270 nan 0.000 0.472 413 T N -2.752 111.719 114.554 -0.139 0.000 3.051 413 T HA 0.125 4.475 4.350 0.000 0.000 0.255 413 T C 0.595 175.326 174.700 0.053 0.000 1.085 413 T CA 0.239 62.355 62.100 0.027 0.000 1.109 413 T CB 0.344 69.210 68.868 -0.002 0.000 0.921 413 T HN 0.177 nan 8.240 nan 0.000 0.488 414 V N 1.737 121.592 119.914 -0.098 0.000 2.443 414 V HA 0.535 4.655 4.120 0.000 0.000 0.293 414 V C -1.438 174.596 176.094 -0.101 0.000 1.021 414 V CA -1.404 60.884 62.300 -0.019 0.000 0.848 414 V CB 1.033 32.832 31.823 -0.040 0.000 0.998 414 V HN 0.451 nan 8.190 nan 0.000 0.424 415 W N 2.935 124.235 121.300 0.000 0.000 2.719 415 W HA 0.666 5.326 4.660 0.000 0.000 0.352 415 W C 0.372 176.918 176.519 0.045 0.000 1.085 415 W CA -0.973 56.398 57.345 0.043 0.000 1.187 415 W CB 1.165 30.676 29.460 0.086 0.000 1.417 415 W HN 0.304 nan 8.180 nan 0.000 0.557 416 R N 1.428 122.115 120.500 0.311 0.000 2.248 416 R HA 0.144 4.484 4.340 0.000 0.000 0.328 416 R C 0.998 177.457 176.300 0.265 0.000 1.067 416 R CA -0.005 56.230 56.100 0.224 0.000 0.924 416 R CB 0.617 31.016 30.300 0.166 0.000 1.013 416 R HN 0.549 nan 8.270 nan 0.000 0.454 417 T N 2.247 116.920 114.554 0.199 0.000 2.680 417 T HA -0.242 4.108 4.350 0.000 0.000 0.268 417 T C 1.742 176.552 174.700 0.183 0.000 1.033 417 T CA 2.032 64.242 62.100 0.182 0.000 1.152 417 T CB -0.079 68.859 68.868 0.118 0.000 0.859 417 T HN 0.706 nan 8.240 nan 0.000 0.452 418 E N 1.506 121.792 120.200 0.143 0.000 2.204 418 E HA -0.209 4.141 4.350 0.000 0.000 0.195 418 E C 1.711 178.383 176.600 0.120 0.000 0.990 418 E CA 1.304 57.770 56.400 0.110 0.000 0.821 418 E CB -0.239 29.512 29.700 0.086 0.000 0.750 418 E HN 0.611 nan 8.360 nan 0.000 0.477 419 E N -0.139 120.172 120.200 0.185 0.000 2.060 419 E HA -0.121 4.229 4.350 0.000 0.000 0.189 419 E C 1.949 178.678 176.600 0.216 0.000 0.974 419 E CA 0.795 57.328 56.400 0.222 0.000 0.808 419 E CB -0.365 29.518 29.700 0.305 0.000 0.768 419 E HN 0.288 nan 8.360 nan 0.000 0.453 420 Y N 2.540 122.904 120.300 0.107 0.000 2.193 420 Y HA -0.286 4.264 4.550 0.000 0.000 0.285 420 Y C 1.958 177.710 175.900 -0.248 0.000 1.166 420 Y CA 1.566 59.460 58.100 -0.345 0.000 1.181 420 Y CB 0.095 38.218 38.460 -0.561 0.000 0.976 420 Y HN -0.166 nan 8.280 nan 0.000 0.520 421 K N 0.433 120.752 120.400 -0.136 0.000 2.009 421 K HA -0.238 4.082 4.320 0.000 0.000 0.210 421 K C 2.142 178.627 176.600 -0.191 0.000 1.049 421 K CA 1.883 58.061 56.287 -0.181 0.000 0.929 421 K CB -0.532 31.956 32.500 -0.021 0.000 0.714 421 K HN 0.563 nan 8.250 nan 0.000 0.440 422 E N 1.231 121.377 120.200 -0.090 0.000 2.016 422 E HA -0.142 4.208 4.350 0.000 0.000 0.190 422 E C 1.622 178.178 176.600 -0.073 0.000 0.985 422 E CA 0.779 57.144 56.400 -0.059 0.000 0.802 422 E CB 0.080 29.777 29.700 -0.005 0.000 0.762 422 E HN 0.200 nan 8.360 nan 0.000 0.448 423 R N 0.090 120.569 120.500 -0.034 0.000 2.369 423 R HA -0.004 4.336 4.340 0.000 0.000 0.200 423 R C 1.671 177.955 176.300 -0.026 0.000 1.046 423 R CA 0.682 56.793 56.100 0.019 0.000 1.057 423 R CB -0.050 30.354 30.300 0.172 0.000 0.888 423 R HN 0.121 nan 8.270 nan 0.000 0.474 424 T N 0.392 114.844 114.554 -0.170 0.000 3.033 424 T HA 0.064 4.414 4.350 0.000 0.000 0.248 424 T C 1.387 176.068 174.700 -0.032 0.000 1.040 424 T CA 0.288 62.282 62.100 -0.176 0.000 1.133 424 T CB 0.240 68.718 68.868 -0.650 0.000 0.895 424 T HN 0.206 nan 8.240 nan 0.000 0.465 425 R N 1.069 121.511 120.500 -0.096 0.000 2.369 425 R HA 0.080 4.420 4.340 0.000 0.000 0.200 425 R C 1.707 177.962 176.300 -0.075 0.000 1.046 425 R CA 0.169 56.232 56.100 -0.062 0.000 1.057 425 R CB -0.310 29.949 30.300 -0.068 0.000 0.888 425 R HN 0.225 nan 8.270 nan 0.000 0.474 426 V N 0.071 119.896 119.914 -0.148 0.000 2.970 426 V HA -0.128 3.992 4.120 0.000 0.000 0.260 426 V C 0.767 176.608 176.094 -0.422 0.000 1.100 426 V CA 1.343 63.458 62.300 -0.307 0.000 1.122 426 V CB -0.274 31.283 31.823 -0.442 0.000 0.721 426 V HN 0.225 nan 8.190 nan 0.000 0.483 427 F N 0.581 120.521 119.950 -0.017 0.000 2.819 427 F HA 0.386 4.913 4.527 0.000 0.000 0.294 427 F C 0.771 176.564 175.800 -0.012 0.000 1.166 427 F CA -0.542 57.461 58.000 0.005 0.000 1.374 427 F CB -0.803 38.200 39.000 0.006 0.000 0.956 427 F HN 0.115 nan 8.300 nan 0.000 0.509 428 N N 0.000 118.741 118.700 0.068 0.000 1.763 428 N HA 0.000 4.740 4.740 0.000 0.000 0.220 428 N CA 0.000 53.072 53.050 0.037 0.000 0.885 428 N CB 0.000 38.517 38.487 0.049 0.000 1.341 428 N HN 0.000 nan 8.380 nan 0.000 0.667