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_A 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 0.000 177.552 177.584 -0.053 0.000 1.274 6 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 6 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 7 T N -3.748 110.753 114.554 -0.089 0.000 2.978 7 T HA 0.374 4.724 4.350 -0.000 0.000 0.248 7 T C 1.649 176.323 174.700 -0.044 0.000 1.018 7 T CA 1.324 63.371 62.100 -0.089 0.000 1.026 7 T CB 0.051 68.834 68.868 -0.142 0.000 1.032 7 T HN 1.263 nan 8.240 nan 0.000 0.485 8 A N 1.786 124.551 122.820 -0.091 0.000 2.248 8 A HA 0.116 4.436 4.320 -0.000 0.000 0.210 8 A C 2.217 179.874 177.584 0.123 0.000 1.174 8 A CA 1.377 53.430 52.037 0.026 0.000 0.750 8 A CB -1.345 17.660 19.000 0.009 0.000 0.780 8 A HN 0.613 nan 8.150 nan 0.000 0.478 9 T N -1.240 113.370 114.554 0.094 0.000 2.708 9 T HA -0.221 4.129 4.350 -0.000 0.000 0.266 9 T C 1.789 176.586 174.700 0.162 0.000 1.037 9 T CA 1.663 63.828 62.100 0.109 0.000 1.146 9 T CB -0.453 68.469 68.868 0.090 0.000 0.865 9 T HN 0.598 nan 8.240 nan 0.000 0.435 10 Y N 1.772 122.100 120.300 0.047 0.000 2.114 10 Y HA -0.016 4.534 4.550 -0.000 0.000 0.284 10 Y C 2.193 178.121 175.900 0.046 0.000 1.143 10 Y CA 0.577 58.702 58.100 0.041 0.000 1.135 10 Y CB -0.870 37.605 38.460 0.024 0.000 0.980 10 Y HN 0.117 nan 8.280 nan 0.000 0.499 11 L N 0.433 121.620 121.223 -0.060 0.000 2.079 11 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 11 L C 2.592 179.333 176.870 -0.215 0.000 1.081 11 L CA 2.037 56.755 54.840 -0.203 0.000 0.752 11 L CB -0.500 41.573 42.059 0.025 0.000 0.896 11 L HN 0.286 nan 8.230 nan 0.000 0.433 12 K N -0.856 119.516 120.400 -0.047 0.000 2.063 12 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 12 K C 2.255 178.808 176.600 -0.078 0.000 1.048 12 K CA 1.822 58.089 56.287 -0.033 0.000 0.928 12 K CB -0.107 32.432 32.500 0.066 0.000 0.713 12 K HN 0.174 nan 8.250 nan 0.000 0.442 13 S N 0.409 116.075 115.700 -0.058 0.000 2.383 13 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 13 S C 1.875 176.407 174.600 -0.115 0.000 1.026 13 S CA 1.000 59.172 58.200 -0.046 0.000 0.981 13 S CB -0.207 63.012 63.200 0.032 0.000 0.818 13 S HN 0.337 nan 8.310 nan 0.000 0.472 14 I N 1.039 121.470 120.570 -0.232 0.000 2.226 14 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 14 I C 2.380 178.394 176.117 -0.172 0.000 1.100 14 I CA 1.103 62.259 61.300 -0.241 0.000 1.374 14 I CB -0.207 37.570 38.000 -0.371 0.000 1.057 14 I HN 0.368 nan 8.210 nan 0.000 0.413 15 M N -0.476 118.981 119.600 -0.239 0.000 2.287 15 M HA 0.052 4.531 4.480 -0.000 0.000 0.266 15 M C 0.476 176.736 176.300 -0.067 0.000 1.079 15 M CA 1.159 56.327 55.300 -0.219 0.000 1.146 15 M CB -0.385 31.853 32.600 -0.603 0.000 1.374 15 M HN 0.061 nan 8.290 nan 0.000 0.435 16 L N 0.257 121.437 121.223 -0.072 0.000 2.581 16 L HA 0.279 4.619 4.340 -0.000 0.000 0.241 16 L C -1.767 175.103 176.870 -0.001 0.000 1.265 16 L CA -1.109 53.730 54.840 -0.002 0.000 0.954 16 L CB 0.508 42.553 42.059 -0.023 0.000 1.269 16 L HN -0.073 nan 8.230 nan 0.000 0.475 17 P HA -0.177 nan 4.420 nan 0.000 0.219 17 P C 1.452 178.745 177.300 -0.012 0.000 1.146 17 P CA 0.863 63.947 63.100 -0.027 0.000 0.808 17 P CB 0.512 32.178 31.700 -0.058 0.000 0.779 18 E N -0.941 119.263 120.200 0.006 0.000 2.160 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 18 E C 1.770 178.376 176.600 0.010 0.000 0.991 18 E CA 1.558 57.963 56.400 0.009 0.000 0.810 18 E CB -0.797 28.917 29.700 0.024 0.000 0.742 18 E HN 0.097 nan 8.360 nan 0.000 0.466 19 T N -0.509 114.052 114.554 0.010 0.000 2.699 19 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 19 T C 0.742 175.453 174.700 0.020 0.000 1.036 19 T CA 1.215 63.324 62.100 0.015 0.000 1.147 19 T CB -0.328 68.550 68.868 0.016 0.000 0.862 19 T HN 0.516 nan 8.240 nan 0.000 0.446 20 G N 0.520 109.331 108.800 0.018 0.000 2.354 20 G HA2 0.195 4.155 3.960 -0.000 0.000 0.582 20 G HA3 0.195 4.155 3.960 -0.000 0.000 0.582 20 G C -3.382 171.539 174.900 0.035 0.000 1.316 20 G CA -1.255 43.861 45.100 0.028 0.000 0.995 20 G HN 0.074 nan 8.290 nan 0.000 0.573 21 P HA 0.584 nan 4.420 nan 0.000 0.277 21 P C -0.402 176.954 177.300 0.093 0.000 1.240 21 P CA 0.257 63.398 63.100 0.068 0.000 0.798 21 P CB 1.607 33.355 31.700 0.080 0.000 0.979 22 A N 1.567 124.462 122.820 0.125 0.000 2.398 22 A HA 0.564 4.884 4.320 -0.000 0.000 0.301 22 A C -0.286 177.392 177.584 0.157 0.000 1.041 22 A CA -0.499 51.628 52.037 0.150 0.000 0.711 22 A CB 0.740 19.847 19.000 0.179 0.000 1.240 22 A HN 0.419 nan 8.150 nan 0.000 0.420 23 S N 1.502 117.294 115.700 0.154 0.000 2.558 23 S HA 0.211 4.681 4.470 -0.000 0.000 0.291 23 S C 0.332 174.906 174.600 -0.043 0.000 1.306 23 S CA 0.092 58.376 58.200 0.140 0.000 1.056 23 S CB -0.036 63.327 63.200 0.272 0.000 0.836 23 S HN 0.499 nan 8.310 nan 0.000 0.504 24 I N 3.810 124.276 120.570 -0.175 0.000 2.436 24 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 24 I C -1.917 173.978 176.117 -0.370 0.000 1.083 24 I CA -1.936 59.085 61.300 -0.465 0.000 1.372 24 I CB 0.478 38.273 38.000 -0.343 0.000 1.408 24 I HN 0.400 nan 8.210 nan 0.000 0.516 25 P HA 0.048 nan 4.420 nan 0.000 0.246 25 P C -0.849 176.309 177.300 -0.236 0.000 1.686 25 P CA 0.013 62.948 63.100 -0.275 0.000 0.867 25 P CB -0.424 31.118 31.700 -0.264 0.000 1.733 26 D N -1.829 118.452 120.400 -0.199 0.000 2.570 26 D HA 0.115 4.755 4.640 -0.000 0.000 0.266 26 D C 0.518 176.785 176.300 -0.054 0.000 1.182 26 D CA -0.417 53.505 54.000 -0.130 0.000 1.088 26 D CB -0.079 40.657 40.800 -0.106 0.000 1.186 26 D HN -0.238 nan 8.370 nan 0.000 0.618 27 D N -0.873 119.512 120.400 -0.025 0.000 2.340 27 D HA 0.111 4.751 4.640 -0.000 0.000 0.220 27 D C 0.465 176.776 176.300 0.018 0.000 1.039 27 D CA 0.324 54.322 54.000 -0.003 0.000 0.866 27 D CB 0.384 41.185 40.800 0.002 0.000 0.913 27 D HN 0.359 nan 8.370 nan 0.000 0.523 28 I N 2.259 122.847 120.570 0.030 0.000 2.781 28 I HA 0.014 4.184 4.170 -0.000 0.000 0.303 28 I C 0.141 176.340 176.117 0.138 0.000 1.161 28 I CA -0.063 61.285 61.300 0.081 0.000 1.341 28 I CB -0.324 37.723 38.000 0.078 0.000 1.585 28 I HN -0.212 nan 8.210 nan 0.000 0.567 29 T N -0.560 114.061 114.554 0.111 0.000 3.176 29 T HA 0.348 4.698 4.350 -0.000 0.000 0.301 29 T C 0.104 174.965 174.700 0.269 0.000 1.115 29 T CA -0.560 61.645 62.100 0.175 0.000 1.027 29 T CB 0.090 69.000 68.868 0.071 0.000 1.063 29 T HN 0.349 nan 8.240 nan 0.000 0.669 30 E N 1.983 122.378 120.200 0.326 0.000 2.227 30 E HA 0.358 4.708 4.350 -0.000 0.000 0.268 30 E C 0.032 176.823 176.600 0.319 0.000 0.990 30 E CA -1.136 55.411 56.400 0.245 0.000 0.856 30 E CB 1.632 31.269 29.700 -0.105 0.000 1.159 30 E HN 0.464 nan 8.360 nan 0.000 0.401 31 R N 2.349 122.873 120.500 0.040 0.000 2.449 31 R HA 0.069 4.409 4.340 -0.000 0.000 0.296 31 R C 0.187 176.489 176.300 0.002 0.000 1.047 31 R CA 0.448 56.445 56.100 -0.171 0.000 1.018 31 R CB 0.067 30.131 30.300 -0.393 0.000 0.962 31 R HN 0.584 nan 8.270 nan 0.000 0.428 32 H N 0.952 120.005 119.070 -0.028 0.000 3.015 32 H HA 0.445 5.001 4.556 -0.000 0.000 0.282 32 H C -1.022 174.346 175.328 0.066 0.000 1.508 32 H CA -0.920 55.154 56.048 0.043 0.000 1.209 32 H CB 1.107 30.962 29.762 0.155 0.000 1.869 32 H HN 0.185 nan 8.280 nan 0.000 0.591 33 I N 1.034 121.750 120.570 0.243 0.000 2.785 33 I HA 0.295 4.465 4.170 -0.000 0.000 0.302 33 I C -0.737 175.520 176.117 0.233 0.000 1.069 33 I CA -0.922 60.473 61.300 0.159 0.000 1.045 33 I CB 1.994 40.107 38.000 0.188 0.000 1.236 33 I HN 0.368 nan 8.210 nan 0.000 0.429 34 L N 5.025 126.340 121.223 0.154 0.000 2.313 34 L HA 0.516 4.856 4.340 -0.000 0.000 0.283 34 L C -0.217 176.706 176.870 0.088 0.000 1.013 34 L CA -0.335 54.594 54.840 0.147 0.000 0.816 34 L CB 1.119 43.264 42.059 0.144 0.000 1.236 34 L HN 0.520 nan 8.230 nan 0.000 0.419 35 K N 3.057 123.501 120.400 0.073 0.000 2.501 35 K HA 0.470 4.790 4.320 -0.000 0.000 0.252 35 K C -1.360 175.309 176.600 0.114 0.000 0.934 35 K CA -0.649 55.674 56.287 0.060 0.000 0.797 35 K CB 1.980 34.459 32.500 -0.036 0.000 1.270 35 K HN 0.610 nan 8.250 nan 0.000 0.431 36 Q N 2.457 122.314 119.800 0.095 0.000 2.245 36 Q HA 0.233 4.573 4.340 -0.000 0.000 0.256 36 Q C -1.112 174.952 176.000 0.106 0.000 0.942 36 Q CA -0.589 55.272 55.803 0.097 0.000 0.896 36 Q CB 1.560 30.330 28.738 0.055 0.000 1.272 36 Q HN 0.530 nan 8.270 nan 0.000 0.442 37 E N 2.136 122.414 120.200 0.130 0.000 2.234 37 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 37 E C -1.279 175.357 176.600 0.060 0.000 0.877 37 E CA -0.409 56.062 56.400 0.119 0.000 0.758 37 E CB 2.104 31.941 29.700 0.229 0.000 1.170 37 E HN 0.708 nan 8.360 nan 0.000 0.415 38 T N -0.525 114.046 114.554 0.027 0.000 2.771 38 T HA 0.608 4.958 4.350 -0.000 0.000 0.281 38 T C -0.019 174.662 174.700 -0.032 0.000 0.982 38 T CA -0.822 61.274 62.100 -0.007 0.000 0.978 38 T CB 1.029 69.889 68.868 -0.013 0.000 0.930 38 T HN 0.113 nan 8.240 nan 0.000 0.447 39 S N 2.320 117.990 115.700 -0.050 0.000 2.478 39 S HA 0.661 5.131 4.470 -0.000 0.000 0.312 39 S C -0.399 174.096 174.600 -0.176 0.000 1.094 39 S CA -0.904 57.228 58.200 -0.114 0.000 1.081 39 S CB 1.408 64.609 63.200 0.001 0.000 1.007 39 S HN 0.739 nan 8.310 nan 0.000 0.475 40 S N 2.410 117.896 115.700 -0.358 0.000 2.519 40 S HA 0.586 5.056 4.470 -0.000 0.000 0.309 40 S C -1.440 172.881 174.600 -0.465 0.000 1.100 40 S CA -0.549 57.487 58.200 -0.273 0.000 1.059 40 S CB 0.496 63.597 63.200 -0.164 0.000 1.008 40 S HN 0.682 nan 8.310 nan 0.000 0.478 41 Y N 1.858 122.169 120.300 0.018 0.000 2.331 41 Y HA 0.365 4.915 4.550 -0.000 0.000 0.326 41 Y C -0.134 175.749 175.900 -0.029 0.000 1.020 41 Y CA -0.975 57.127 58.100 0.003 0.000 1.136 41 Y CB 1.482 39.950 38.460 0.013 0.000 1.157 41 Y HN 0.515 nan 8.280 nan 0.000 0.444 42 N N 5.599 124.383 118.700 0.139 0.000 2.609 42 N HA 0.361 5.101 4.740 -0.000 0.000 0.234 42 N C -1.092 174.427 175.510 0.016 0.000 1.001 42 N CA -0.223 52.855 53.050 0.047 0.000 0.926 42 N CB 1.191 39.695 38.487 0.028 0.000 1.130 42 N HN 0.565 nan 8.380 nan 0.000 0.510 43 L N 0.907 122.093 121.223 -0.062 0.000 2.334 43 L HA 0.390 4.730 4.340 -0.000 0.000 0.277 43 L C 0.891 177.716 176.870 -0.075 0.000 1.075 43 L CA -0.571 54.196 54.840 -0.121 0.000 0.804 43 L CB 1.277 43.104 42.059 -0.388 0.000 1.174 43 L HN 0.172 nan 8.230 nan 0.000 0.438 44 E N 1.604 121.803 120.200 -0.001 0.000 2.216 44 E HA 0.352 4.702 4.350 -0.000 0.000 0.279 44 E C -1.012 175.639 176.600 0.086 0.000 0.997 44 E CA -0.663 55.753 56.400 0.026 0.000 0.817 44 E CB 2.439 32.160 29.700 0.034 0.000 1.096 44 E HN 0.262 nan 8.360 nan 0.000 0.393 45 V N 2.629 122.587 119.914 0.073 0.000 2.546 45 V HA 0.092 4.212 4.120 -0.000 0.000 0.284 45 V C 0.763 176.941 176.094 0.140 0.000 1.050 45 V CA -0.540 61.855 62.300 0.157 0.000 0.981 45 V CB 1.165 33.067 31.823 0.132 0.000 0.990 45 V HN 0.777 nan 8.190 nan 0.000 0.474 46 S N 2.846 118.647 115.700 0.168 0.000 2.640 46 S HA 0.176 4.646 4.470 -0.000 0.000 0.262 46 S C 0.959 175.617 174.600 0.097 0.000 1.232 46 S CA -0.166 58.100 58.200 0.110 0.000 0.988 46 S CB 0.565 63.826 63.200 0.101 0.000 1.034 46 S HN 0.710 nan 8.310 nan 0.000 0.569 47 E N 0.976 121.217 120.200 0.069 0.000 2.160 47 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 47 E C 2.190 178.823 176.600 0.054 0.000 0.991 47 E CA 1.589 58.021 56.400 0.052 0.000 0.810 47 E CB -0.503 29.220 29.700 0.037 0.000 0.742 47 E HN 0.779 nan 8.360 nan 0.000 0.466 48 S N -0.463 115.279 115.700 0.070 0.000 2.481 48 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 48 S C 1.894 176.526 174.600 0.053 0.000 0.996 48 S CA 0.423 58.655 58.200 0.053 0.000 0.942 48 S CB -0.414 62.834 63.200 0.080 0.000 0.768 48 S HN 0.435 nan 8.310 nan 0.000 0.520 49 G N 0.241 109.107 108.800 0.110 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 0.134 175.146 174.900 0.186 0.000 1.000 49 G CA 0.533 45.725 45.100 0.153 0.000 0.718 49 G HN 0.693 nan 8.290 nan 0.000 0.519 50 S N -1.067 114.708 115.700 0.125 0.000 2.648 50 S HA 0.942 5.412 4.470 -0.000 0.000 0.305 50 S C 0.388 174.890 174.600 -0.163 0.000 1.094 50 S CA 0.214 58.400 58.200 -0.024 0.000 0.983 50 S CB 2.218 65.370 63.200 -0.080 0.000 1.101 50 S HN 1.763 nan 8.310 nan 0.000 0.514 51 G N -0.059 108.390 108.800 -0.585 0.000 2.387 51 G HA2 0.482 4.442 3.960 -0.000 0.000 0.294 51 G HA3 0.482 4.442 3.960 -0.000 0.000 0.294 51 G C -2.185 172.444 174.900 -0.452 0.000 1.509 51 G CA -0.466 44.228 45.100 -0.676 0.000 0.806 51 G HN 0.670 nan 8.290 nan 0.000 0.546 52 V N 0.488 120.328 119.914 -0.123 0.000 2.656 52 V HA 0.684 4.804 4.120 -0.000 0.000 0.307 52 V C -0.826 175.393 176.094 0.209 0.000 1.051 52 V CA -0.856 61.462 62.300 0.031 0.000 0.893 52 V CB 1.691 33.456 31.823 -0.097 0.000 0.999 52 V HN 0.722 nan 8.190 nan 0.000 0.426 53 L N 5.350 126.690 121.223 0.195 0.000 2.305 53 L HA 0.637 4.977 4.340 -0.000 0.000 0.284 53 L C -0.418 176.454 176.870 0.004 0.000 1.013 53 L CA -0.079 54.859 54.840 0.165 0.000 0.819 53 L CB 1.755 43.897 42.059 0.139 0.000 1.227 53 L HN 0.472 nan 8.230 nan 0.000 0.417 54 V N 4.593 124.495 119.914 -0.020 0.000 2.334 54 V HA 0.373 4.493 4.120 -0.000 0.000 0.281 54 V C -0.275 175.592 176.094 -0.379 0.000 1.016 54 V CA -0.560 61.618 62.300 -0.202 0.000 0.832 54 V CB 1.165 32.890 31.823 -0.163 0.000 0.999 54 V HN 0.835 nan 8.190 nan 0.000 0.439 55 C N 4.998 124.012 119.300 -0.478 0.000 2.366 55 C HA 0.620 5.080 4.460 -0.000 0.000 0.345 55 C C 0.093 174.781 174.990 -0.504 0.000 1.209 55 C CA -0.707 58.012 59.018 -0.499 0.000 2.050 55 C CB 0.547 27.813 27.740 -0.789 0.000 2.359 55 C HN 0.764 nan 8.230 nan 0.000 0.527 56 F N 2.148 122.195 119.950 0.162 0.000 2.438 56 F HA 0.288 4.815 4.527 -0.000 0.000 0.315 56 F C -1.195 174.734 175.800 0.215 0.000 1.258 56 F CA -2.002 56.105 58.000 0.178 0.000 1.180 56 F CB 0.050 39.169 39.000 0.198 0.000 1.412 56 F HN 0.472 nan 8.300 nan 0.000 0.544 57 P HA -0.171 nan 4.420 nan 0.000 0.218 57 P C 1.456 178.874 177.300 0.196 0.000 1.146 57 P CA 1.435 64.734 63.100 0.331 0.000 0.820 57 P CB 0.297 32.133 31.700 0.226 0.000 0.778 58 G N -1.044 107.857 108.800 0.169 0.000 3.126 58 G HA2 0.330 4.290 3.960 -0.000 0.000 0.224 58 G HA3 0.330 4.290 3.960 -0.000 0.000 0.224 58 G C 0.527 175.485 174.900 0.097 0.000 1.142 58 G CA 0.195 45.352 45.100 0.094 0.000 0.759 58 G HN 0.434 nan 8.290 nan 0.000 0.550 59 A N 1.201 124.118 122.820 0.161 0.000 2.454 59 A HA 0.539 4.859 4.320 -0.000 0.000 0.260 59 A C -0.894 176.766 177.584 0.126 0.000 1.106 59 A CA -0.884 51.236 52.037 0.138 0.000 0.780 59 A CB 0.966 20.064 19.000 0.164 0.000 1.044 59 A HN 0.105 nan 8.150 nan 0.000 0.498 60 P HA 0.028 nan 4.420 nan 0.000 0.222 60 P C 1.178 178.611 177.300 0.223 0.000 1.153 60 P CA 1.114 64.321 63.100 0.179 0.000 0.798 60 P CB 0.076 31.841 31.700 0.108 0.000 0.796 61 G N 0.114 108.981 108.800 0.112 0.000 2.527 61 G HA2 0.123 4.083 3.960 -0.000 0.000 0.279 61 G HA3 0.123 4.083 3.960 -0.000 0.000 0.279 61 G C 0.717 175.671 174.900 0.089 0.000 1.374 61 G CA 0.302 45.431 45.100 0.049 0.000 1.053 61 G HN 0.183 nan 8.290 nan 0.000 0.539 62 S N -1.582 114.129 115.700 0.017 0.000 2.554 62 S HA 0.253 4.723 4.470 -0.000 0.000 0.226 62 S C 0.751 175.393 174.600 0.070 0.000 0.980 62 S CA -0.367 57.863 58.200 0.051 0.000 0.939 62 S CB 0.396 63.592 63.200 -0.006 0.000 0.832 62 S HN 0.418 nan 8.310 nan 0.000 0.486 63 R N 2.109 122.617 120.500 0.014 0.000 2.230 63 R HA 0.413 4.753 4.340 -0.000 0.000 0.337 63 R C 0.722 177.134 176.300 0.187 0.000 1.063 63 R CA -0.174 55.947 56.100 0.035 0.000 0.935 63 R CB 0.354 30.497 30.300 -0.262 0.000 1.121 63 R HN 0.534 nan 8.270 nan 0.000 0.486 64 I N -1.717 119.079 120.570 0.377 0.000 4.018 64 I HA 0.436 4.606 4.170 -0.000 0.000 0.337 64 I C 0.506 177.094 176.117 0.786 0.000 1.327 64 I CA -0.215 61.403 61.300 0.530 0.000 1.100 64 I CB 0.944 39.193 38.000 0.415 0.000 1.025 64 I HN 0.485 nan 8.210 nan 0.000 0.396 65 G N 1.026 110.289 108.800 0.770 0.000 2.619 65 G HA2 0.768 4.728 3.960 -0.000 0.000 0.305 65 G HA3 0.768 4.728 3.960 -0.000 0.000 0.305 65 G C -2.049 173.227 174.900 0.627 0.000 1.330 65 G CA -0.251 45.222 45.100 0.621 0.000 0.789 65 G HN 0.471 nan 8.290 nan 0.000 0.487 66 A N -0.412 122.604 122.820 0.327 0.000 2.555 66 A HA 0.682 5.002 4.320 -0.000 0.000 0.297 66 A C -1.502 176.163 177.584 0.134 0.000 1.060 66 A CA -0.493 51.667 52.037 0.206 0.000 0.710 66 A CB 1.085 20.242 19.000 0.262 0.000 1.282 66 A HN 1.160 nan 8.150 nan 0.000 0.399 67 H N 1.848 120.798 119.070 -0.199 0.000 2.481 67 H HA 0.668 5.224 4.556 -0.000 0.000 0.333 67 H C -1.648 173.480 175.328 -0.333 0.000 1.066 67 H CA -0.274 55.673 56.048 -0.167 0.000 1.209 67 H CB 0.874 30.515 29.762 -0.201 0.000 1.445 67 H HN 0.625 nan 8.280 nan 0.000 0.488 68 Y N 2.953 122.976 120.300 -0.462 0.000 2.509 68 Y HA 0.445 4.995 4.550 -0.000 0.000 0.341 68 Y C 0.187 175.696 175.900 -0.653 0.000 1.038 68 Y CA -0.837 56.952 58.100 -0.518 0.000 1.089 68 Y CB 1.685 39.927 38.460 -0.363 0.000 1.241 68 Y HN 0.489 nan 8.280 nan 0.000 0.468 69 R N 0.818 121.092 120.500 -0.377 0.000 2.803 69 R HA 0.345 4.685 4.340 -0.000 0.000 0.276 69 R C -1.765 174.390 176.300 -0.242 0.000 0.978 69 R CA -0.955 54.994 56.100 -0.252 0.000 0.939 69 R CB 1.766 31.978 30.300 -0.148 0.000 1.179 69 R HN 0.689 nan 8.270 nan 0.000 0.472 70 W N 2.816 124.065 121.300 -0.086 0.000 2.316 70 W HA 0.148 4.808 4.660 -0.000 0.000 0.311 70 W C 0.468 176.964 176.519 -0.038 0.000 1.217 70 W CA -0.397 56.910 57.345 -0.064 0.000 1.199 70 W CB 0.579 29.987 29.460 -0.086 0.000 1.202 70 W HN 0.539 nan 8.180 nan 0.000 0.528 71 N N 1.769 120.590 118.700 0.202 0.000 2.453 71 N HA 0.102 4.842 4.740 -0.000 0.000 0.253 71 N C 0.942 176.529 175.510 0.128 0.000 1.252 71 N CA 0.325 53.450 53.050 0.124 0.000 0.917 71 N CB 0.513 39.050 38.487 0.084 0.000 1.117 71 N HN 0.567 nan 8.380 nan 0.000 0.442 72 A N 1.121 123.988 122.820 0.078 0.000 2.104 72 A HA -0.290 4.030 4.320 -0.000 0.000 0.223 72 A C 1.755 179.360 177.584 0.035 0.000 1.164 72 A CA 1.828 53.897 52.037 0.052 0.000 0.659 72 A CB -0.792 18.228 19.000 0.034 0.000 0.808 72 A HN 0.796 nan 8.150 nan 0.000 0.465 73 N N -0.662 118.067 118.700 0.048 0.000 2.336 73 N HA -0.020 4.720 4.740 -0.000 0.000 0.189 73 N C 0.037 175.560 175.510 0.022 0.000 1.113 73 N CA 0.405 53.471 53.050 0.027 0.000 0.858 73 N CB -0.146 38.360 38.487 0.031 0.000 0.970 73 N HN 0.375 nan 8.380 nan 0.000 0.471 74 Q N -1.121 118.713 119.800 0.057 0.000 2.480 74 Q HA -0.205 4.135 4.340 -0.000 0.000 0.265 74 Q C 0.418 176.488 176.000 0.116 0.000 1.072 74 Q CA 1.116 56.920 55.803 0.003 0.000 1.018 74 Q CB -2.528 26.070 28.738 -0.235 0.000 1.433 74 Q HN 0.345 nan 8.270 nan 0.000 0.513 75 T N -1.604 113.064 114.554 0.191 0.000 2.852 75 T HA 0.222 4.572 4.350 -0.000 0.000 0.256 75 T C 0.852 175.695 174.700 0.239 0.000 1.038 75 T CA 1.243 63.438 62.100 0.159 0.000 1.141 75 T CB 0.322 69.244 68.868 0.090 0.000 0.869 75 T HN 0.555 nan 8.240 nan 0.000 0.439 76 G N -0.428 108.520 108.800 0.246 0.000 2.749 76 G HA2 0.651 4.611 3.960 -0.000 0.000 0.300 76 G HA3 0.651 4.611 3.960 -0.000 0.000 0.300 76 G C -1.837 172.988 174.900 -0.125 0.000 1.352 76 G CA -0.855 44.294 45.100 0.082 0.000 0.789 76 G HN 0.229 nan 8.290 nan 0.000 0.509 77 L N -0.075 120.958 121.223 -0.316 0.000 2.352 77 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 77 L C -0.299 176.498 176.870 -0.121 0.000 1.034 77 L CA -0.707 53.899 54.840 -0.389 0.000 0.806 77 L CB 1.940 43.697 42.059 -0.503 0.000 1.244 77 L HN 0.499 nan 8.230 nan 0.000 0.447 78 E N 1.648 121.786 120.200 -0.103 0.000 2.220 78 E HA 0.223 4.573 4.350 -0.000 0.000 0.256 78 E C -1.209 175.311 176.600 -0.133 0.000 0.881 78 E CA -0.622 55.739 56.400 -0.064 0.000 0.766 78 E CB 2.087 31.743 29.700 -0.072 0.000 1.187 78 E HN 0.272 nan 8.360 nan 0.000 0.419 79 F N 3.135 122.910 119.950 -0.291 0.000 2.578 79 F HA -0.032 4.495 4.527 -0.000 0.000 0.376 79 F C 0.891 176.427 175.800 -0.440 0.000 1.085 79 F CA 0.609 58.243 58.000 -0.609 0.000 1.260 79 F CB 0.671 39.328 39.000 -0.572 0.000 1.095 79 F HN 0.508 nan 8.300 nan 0.000 0.573 80 D N 2.536 122.141 120.400 -1.325 0.000 2.584 80 D HA 0.102 4.742 4.640 -0.000 0.000 0.254 80 D C -0.549 175.028 176.300 -1.205 0.000 1.085 80 D CA 1.094 54.532 54.000 -0.936 0.000 0.971 80 D CB 0.224 40.697 40.800 -0.545 0.000 1.103 80 D HN 0.707 nan 8.370 nan 0.000 0.453 81 Q N -2.141 116.811 119.800 -1.413 0.000 2.702 81 Q HA 0.294 4.634 4.340 -0.000 0.000 0.289 81 Q C -1.497 174.240 176.000 -0.438 0.000 0.923 81 Q CA -1.038 54.290 55.803 -0.792 0.000 0.787 81 Q CB 0.390 28.948 28.738 -0.300 0.000 1.476 81 Q HN 0.116 nan 8.270 nan 0.000 0.402 82 W N 1.031 122.365 121.300 0.056 0.000 2.150 82 W HA 0.421 5.081 4.660 -0.000 0.000 0.341 82 W C -0.183 176.303 176.519 -0.055 0.000 1.276 82 W CA -0.444 56.980 57.345 0.131 0.000 1.238 82 W CB 0.622 30.189 29.460 0.178 0.000 1.128 82 W HN 0.360 nan 8.180 nan 0.000 0.581 83 L N 3.216 124.608 121.223 0.282 0.000 2.264 83 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 83 L C 0.068 177.196 176.870 0.429 0.000 1.039 83 L CA -0.302 54.593 54.840 0.093 0.000 0.829 83 L CB 0.272 42.412 42.059 0.135 0.000 1.211 83 L HN 0.533 nan 8.230 nan 0.000 0.427 84 E N 1.196 121.719 120.200 0.539 0.000 2.390 84 E HA 0.476 4.826 4.350 -0.000 0.000 0.249 84 E C -0.513 176.283 176.600 0.326 0.000 0.981 84 E CA -0.780 55.847 56.400 0.378 0.000 0.860 84 E CB 1.517 31.372 29.700 0.257 0.000 1.278 84 E HN 0.396 nan 8.360 nan 0.000 0.416 85 T N 0.083 114.745 114.554 0.181 0.000 2.882 85 T HA 0.045 4.395 4.350 -0.000 0.000 0.287 85 T C 1.338 176.068 174.700 0.049 0.000 0.992 85 T CA -0.282 61.882 62.100 0.105 0.000 1.076 85 T CB 1.390 70.311 68.868 0.089 0.000 0.961 85 T HN 0.605 nan 8.240 nan 0.000 0.490 86 S N 1.681 117.378 115.700 -0.005 0.000 2.389 86 S HA -0.230 4.240 4.470 -0.000 0.000 0.231 86 S C 0.789 175.392 174.600 0.006 0.000 1.052 86 S CA 1.029 59.215 58.200 -0.024 0.000 1.053 86 S CB -0.423 62.755 63.200 -0.036 0.000 0.886 86 S HN 0.777 nan 8.310 nan 0.000 0.456 87 Q N 1.040 120.850 119.800 0.016 0.000 2.282 87 Q HA 0.325 4.665 4.340 -0.000 0.000 0.260 87 Q C -1.695 174.314 176.000 0.014 0.000 0.964 87 Q CA -0.697 55.118 55.803 0.019 0.000 0.880 87 Q CB 1.234 29.991 28.738 0.030 0.000 1.286 87 Q HN 0.208 nan 8.270 nan 0.000 0.445 88 D N 3.897 124.304 120.400 0.012 0.000 2.374 88 D HA 0.075 4.715 4.640 -0.000 0.000 0.240 88 D C 0.793 177.099 176.300 0.009 0.000 1.229 88 D CA 0.208 54.209 54.000 0.000 0.000 0.895 88 D CB 0.694 41.491 40.800 -0.006 0.000 1.046 88 D HN 0.654 nan 8.370 nan 0.000 0.498 89 L N 3.608 124.829 121.223 -0.003 0.000 2.201 89 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 89 L C 2.229 179.163 176.870 0.106 0.000 1.105 89 L CA 0.913 55.789 54.840 0.059 0.000 0.775 89 L CB -0.227 41.764 42.059 -0.113 0.000 0.913 89 L HN 0.452 nan 8.230 nan 0.000 0.440 90 K N 0.032 120.441 120.400 0.016 0.000 2.504 90 K HA -0.121 4.199 4.320 -0.000 0.000 0.195 90 K C 1.467 178.048 176.600 -0.031 0.000 1.036 90 K CA 0.801 57.083 56.287 -0.008 0.000 0.984 90 K CB -0.077 32.397 32.500 -0.042 0.000 0.788 90 K HN 0.276 nan 8.250 nan 0.000 0.488 91 K N 0.122 120.502 120.400 -0.034 0.000 2.400 91 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 91 K C 1.474 177.994 176.600 -0.134 0.000 1.033 91 K CA 0.687 56.933 56.287 -0.068 0.000 1.021 91 K CB 0.517 32.987 32.500 -0.051 0.000 0.808 91 K HN 0.274 nan 8.250 nan 0.000 0.505 92 A N 0.094 122.797 122.820 -0.194 0.000 2.242 92 A HA 0.327 4.647 4.320 -0.000 0.000 0.205 92 A C -0.001 177.078 177.584 -0.842 0.000 1.353 92 A CA -0.169 51.543 52.037 -0.541 0.000 1.005 92 A CB 0.548 19.127 19.000 -0.702 0.000 1.127 92 A HN 0.083 nan 8.150 nan 0.000 0.498 93 F N -0.826 119.095 119.950 -0.049 0.000 2.588 93 F HA 0.463 4.990 4.527 -0.000 0.000 0.310 93 F C 0.596 176.355 175.800 -0.068 0.000 1.082 93 F CA -1.033 56.947 58.000 -0.033 0.000 0.929 93 F CB 1.551 40.541 39.000 -0.018 0.000 1.254 93 F HN -0.144 nan 8.300 nan 0.000 0.455 94 N N 0.278 119.041 118.700 0.106 0.000 2.414 94 N HA 0.077 4.817 4.740 -0.000 0.000 0.177 94 N C -0.996 174.299 175.510 -0.358 0.000 1.062 94 N CA 0.589 53.543 53.050 -0.161 0.000 0.890 94 N CB 0.328 38.681 38.487 -0.224 0.000 1.070 94 N HN 0.452 nan 8.380 nan 0.000 0.454 95 Y N -0.766 119.622 120.300 0.147 0.000 2.512 95 Y HA 0.676 5.226 4.550 -0.000 0.000 0.348 95 Y C 0.430 176.476 175.900 0.244 0.000 0.990 95 Y CA -1.137 57.069 58.100 0.177 0.000 1.033 95 Y CB 2.501 41.046 38.460 0.142 0.000 1.259 95 Y HN -0.118 nan 8.280 nan 0.000 0.461 96 G N 1.771 110.826 108.800 0.424 0.000 2.732 96 G HA2 0.712 4.672 3.960 -0.000 0.000 0.296 96 G HA3 0.712 4.672 3.960 -0.000 0.000 0.296 96 G C -1.844 173.117 174.900 0.102 0.000 1.448 96 G CA -1.174 44.093 45.100 0.278 0.000 0.911 96 G HN 0.520 nan 8.290 nan 0.000 0.528 97 R N -0.228 120.221 120.500 -0.085 0.000 2.832 97 R HA 0.664 5.004 4.340 -0.000 0.000 0.271 97 R C -1.118 175.157 176.300 -0.041 0.000 0.996 97 R CA -0.974 55.024 56.100 -0.171 0.000 0.977 97 R CB 2.451 32.482 30.300 -0.449 0.000 1.168 97 R HN 0.390 nan 8.270 nan 0.000 0.482 98 L N 2.747 123.931 121.223 -0.065 0.000 2.264 98 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 98 L C 0.315 177.116 176.870 -0.115 0.000 1.044 98 L CA 0.228 54.974 54.840 -0.156 0.000 0.807 98 L CB 0.781 42.751 42.059 -0.150 0.000 1.192 98 L HN 0.746 nan 8.230 nan 0.000 0.425 99 I N 2.152 122.647 120.570 -0.125 0.000 2.235 99 I HA 0.020 4.190 4.170 -0.000 0.000 0.241 99 I C 0.468 176.591 176.117 0.009 0.000 1.085 99 I CA 0.950 62.255 61.300 0.009 0.000 1.378 99 I CB -0.170 37.853 38.000 0.039 0.000 1.076 99 I HN 0.791 nan 8.210 nan 0.000 0.415 100 S N -0.125 115.519 115.700 -0.094 0.000 2.552 100 S HA 0.643 5.113 4.470 -0.000 0.000 0.272 100 S C -0.724 173.787 174.600 -0.149 0.000 1.150 100 S CA -1.008 57.135 58.200 -0.095 0.000 0.849 100 S CB 2.807 65.962 63.200 -0.075 0.000 1.113 100 S HN 0.289 nan 8.310 nan 0.000 0.458 101 R N 0.597 121.023 120.500 -0.123 0.000 2.739 101 R HA 0.716 5.056 4.340 -0.000 0.000 0.271 101 R C -2.146 174.068 176.300 -0.144 0.000 1.010 101 R CA -0.731 55.268 56.100 -0.169 0.000 0.897 101 R CB 1.763 31.951 30.300 -0.187 0.000 1.236 101 R HN 0.891 nan 8.270 nan 0.000 0.466 102 K N 2.975 123.236 120.400 -0.231 0.000 2.571 102 K HA 0.226 4.546 4.320 -0.000 0.000 0.252 102 K C -2.025 174.431 176.600 -0.239 0.000 0.956 102 K CA -0.610 55.572 56.287 -0.174 0.000 0.822 102 K CB 1.189 33.593 32.500 -0.160 0.000 1.286 102 K HN 0.475 nan 8.250 nan 0.000 0.439 103 Y N 1.480 121.750 120.300 -0.050 0.000 2.342 103 Y HA 0.313 4.863 4.550 -0.000 0.000 0.334 103 Y C 0.163 176.032 175.900 -0.050 0.000 1.067 103 Y CA -0.598 57.492 58.100 -0.016 0.000 1.128 103 Y CB 1.341 39.813 38.460 0.019 0.000 1.200 103 Y HN 0.441 nan 8.280 nan 0.000 0.464 104 D N 4.010 124.477 120.400 0.112 0.000 2.440 104 D HA 0.404 5.044 4.640 -0.000 0.000 0.239 104 D C -1.117 175.230 176.300 0.077 0.000 1.084 104 D CA -0.208 53.826 54.000 0.058 0.000 0.843 104 D CB 0.842 41.659 40.800 0.028 0.000 1.097 104 D HN 0.524 nan 8.370 nan 0.000 0.531 105 I N 4.127 124.738 120.570 0.068 0.000 2.389 105 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 105 I C 0.196 176.335 176.117 0.037 0.000 0.999 105 I CA -0.473 60.858 61.300 0.052 0.000 1.129 105 I CB 1.496 39.527 38.000 0.052 0.000 1.288 105 I HN 0.329 nan 8.210 nan 0.000 0.444 106 Q N 3.883 123.694 119.800 0.017 0.000 2.814 106 Q HA 0.541 4.881 4.340 -0.000 0.000 0.322 106 Q C -1.305 174.685 176.000 -0.015 0.000 0.861 106 Q CA -1.098 54.712 55.803 0.012 0.000 0.773 106 Q CB 1.709 30.462 28.738 0.026 0.000 1.423 106 Q HN 0.532 nan 8.270 nan 0.000 0.495 107 S N -0.185 115.508 115.700 -0.012 0.000 2.480 107 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 107 S C 0.094 174.688 174.600 -0.010 0.000 1.180 107 S CA -0.078 58.108 58.200 -0.024 0.000 1.075 107 S CB 1.137 64.325 63.200 -0.020 0.000 0.996 107 S HN 0.737 nan 8.310 nan 0.000 0.487 108 S N 1.816 117.508 115.700 -0.014 0.000 2.552 108 S HA 0.319 4.788 4.470 -0.000 0.000 0.246 108 S C 0.286 174.883 174.600 -0.005 0.000 1.019 108 S CA -0.602 57.595 58.200 -0.005 0.000 1.045 108 S CB -0.499 62.698 63.200 -0.005 0.000 0.784 108 S HN 0.722 nan 8.310 nan 0.000 0.453 119 G N 0.648 109.461 108.800 0.022 0.000 2.352 119 G HA2 0.376 4.336 3.960 -0.000 0.000 0.303 119 G HA3 0.376 4.336 3.960 -0.000 0.000 0.303 119 G C -1.104 173.827 174.900 0.052 0.000 1.593 119 G CA -0.125 44.995 45.100 0.034 0.000 0.963 119 G HN 0.729 nan 8.290 nan 0.000 0.685 120 T N -1.698 112.895 114.554 0.065 0.000 2.888 120 T HA 0.864 5.214 4.350 -0.000 0.000 0.288 120 T C -0.545 174.300 174.700 0.242 0.000 1.063 120 T CA -0.959 61.215 62.100 0.123 0.000 1.010 120 T CB 2.155 71.092 68.868 0.115 0.000 1.214 120 T HN 0.822 nan 8.240 nan 0.000 0.533 121 L N 1.325 122.717 121.223 0.282 0.000 2.436 121 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 121 L C -0.998 175.986 176.870 0.189 0.000 0.974 121 L CA -1.030 53.989 54.840 0.298 0.000 0.826 121 L CB 2.282 44.451 42.059 0.184 0.000 1.291 121 L HN 0.627 nan 8.230 nan 0.000 0.406 122 N N 1.966 120.674 118.700 0.013 0.000 2.362 122 N HA 0.803 5.543 4.740 -0.000 0.000 0.298 122 N C -1.098 174.329 175.510 -0.137 0.000 1.048 122 N CA -0.302 52.591 53.050 -0.262 0.000 0.858 122 N CB 2.328 40.302 38.487 -0.855 0.000 1.218 122 N HN 0.689 nan 8.380 nan 0.000 0.488 123 A N 0.860 123.621 122.820 -0.099 0.000 2.427 123 A HA 0.895 5.215 4.320 -0.000 0.000 0.298 123 A C -1.388 176.157 177.584 -0.065 0.000 1.036 123 A CA -0.595 51.404 52.037 -0.062 0.000 0.701 123 A CB 1.098 20.087 19.000 -0.019 0.000 1.250 123 A HN 0.671 nan 8.150 nan 0.000 0.412 124 A N 1.127 123.913 122.820 -0.058 0.000 2.520 124 A HA 0.782 5.102 4.320 -0.000 0.000 0.298 124 A C -0.445 177.134 177.584 -0.008 0.000 1.051 124 A CA -0.385 51.630 52.037 -0.037 0.000 0.690 124 A CB 1.283 20.261 19.000 -0.036 0.000 1.281 124 A HN 0.818 nan 8.150 nan 0.000 0.402 125 T N 2.513 117.069 114.554 0.003 0.000 2.762 125 T HA 0.425 4.775 4.350 -0.000 0.000 0.303 125 T C -0.689 174.056 174.700 0.075 0.000 0.977 125 T CA 0.317 62.429 62.100 0.021 0.000 0.961 125 T CB -0.575 68.286 68.868 -0.011 0.000 0.944 125 T HN 0.443 nan 8.240 nan 0.000 0.481 126 F N 3.229 123.146 119.950 -0.054 0.000 2.410 126 F HA 0.282 4.809 4.527 -0.000 0.000 0.348 126 F C 0.949 176.735 175.800 -0.024 0.000 1.106 126 F CA -1.193 56.783 58.000 -0.040 0.000 1.163 126 F CB 0.823 39.798 39.000 -0.042 0.000 1.129 126 F HN 0.523 nan 8.300 nan 0.000 0.516 127 E N 4.650 124.440 120.200 -0.684 0.000 2.320 127 E HA 0.305 4.655 4.350 -0.000 0.000 0.234 127 E C 0.346 176.561 176.600 -0.643 0.000 1.290 127 E CA -0.216 55.886 56.400 -0.497 0.000 1.545 127 E CB 0.051 29.566 29.700 -0.309 0.000 1.379 127 E HN 0.812 nan 8.360 nan 0.000 0.437 128 G N -0.039 108.257 108.800 -0.841 0.000 2.782 128 G HA2 0.322 4.282 3.960 -0.000 0.000 0.304 128 G HA3 0.322 4.282 3.960 -0.000 0.000 0.304 128 G C -0.585 174.376 174.900 0.101 0.000 1.315 128 G CA -0.576 44.296 45.100 -0.381 0.000 0.791 128 G HN 0.092 nan 8.290 nan 0.000 0.519 129 S N -0.600 115.253 115.700 0.255 0.000 2.645 129 S HA 0.221 4.691 4.470 -0.000 0.000 0.266 129 S C 1.470 176.271 174.600 0.336 0.000 1.258 129 S CA -0.505 57.871 58.200 0.293 0.000 0.990 129 S CB 1.458 64.818 63.200 0.266 0.000 0.967 129 S HN 0.662 nan 8.310 nan 0.000 0.556 130 L N 2.375 123.751 121.223 0.255 0.000 2.083 130 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 130 L C 2.308 179.214 176.870 0.060 0.000 1.083 130 L CA 2.310 57.232 54.840 0.136 0.000 0.752 130 L CB -1.226 40.923 42.059 0.150 0.000 0.899 130 L HN 0.826 nan 8.230 nan 0.000 0.433 131 S N -1.791 113.975 115.700 0.109 0.000 2.481 131 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 131 S C 1.595 176.234 174.600 0.065 0.000 0.996 131 S CA 0.815 59.053 58.200 0.063 0.000 0.942 131 S CB -0.577 62.672 63.200 0.082 0.000 0.768 131 S HN 0.647 nan 8.310 nan 0.000 0.520 132 E N 0.744 121.028 120.200 0.140 0.000 2.502 132 E HA 0.172 4.522 4.350 -0.000 0.000 0.194 132 E C -0.525 176.081 176.600 0.011 0.000 1.062 132 E CA -0.158 56.350 56.400 0.179 0.000 0.867 132 E CB 0.375 30.289 29.700 0.357 0.000 0.888 132 E HN 0.324 nan 8.360 nan 0.000 0.510 133 V N 2.105 121.889 119.914 -0.217 0.000 2.488 133 V HA -0.034 4.086 4.120 -0.000 0.000 0.277 133 V C 1.160 177.114 176.094 -0.233 0.000 1.046 133 V CA 0.302 62.323 62.300 -0.464 0.000 0.986 133 V CB 1.246 32.771 31.823 -0.497 0.000 0.989 133 V HN 0.201 nan 8.190 nan 0.000 0.475 134 E N 2.265 122.344 120.200 -0.201 0.000 2.028 134 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 134 E C 0.706 177.247 176.600 -0.098 0.000 0.988 134 E CA 0.954 57.290 56.400 -0.107 0.000 0.799 134 E CB 0.170 29.826 29.700 -0.072 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 0.408 4.878 4.470 -0.000 0.000 0.280 135 S C -0.459 174.092 174.600 -0.082 0.000 1.111 135 S CA -0.696 57.461 58.200 -0.072 0.000 0.887 135 S CB 1.127 64.305 63.200 -0.037 0.000 1.095 135 S HN 0.119 nan 8.310 nan 0.000 0.476 136 L N 2.683 123.893 121.223 -0.021 0.000 2.965 136 L HA 0.260 4.600 4.340 -0.000 0.000 0.254 136 L C 0.260 177.239 176.870 0.181 0.000 1.220 136 L CA -0.068 54.775 54.840 0.004 0.000 1.023 136 L CB 0.416 42.422 42.059 -0.089 0.000 1.355 136 L HN 0.612 nan 8.230 nan 0.000 0.545 137 T N -0.867 113.770 114.554 0.138 0.000 2.939 137 T HA -0.166 4.184 4.350 -0.000 0.000 0.319 137 T C 0.902 175.660 174.700 0.097 0.000 1.082 137 T CA 0.312 62.476 62.100 0.107 0.000 1.133 137 T CB 0.757 69.635 68.868 0.017 0.000 1.019 137 T HN 0.209 nan 8.240 nan 0.000 0.548 138 Y N 3.283 123.561 120.300 -0.036 0.000 2.151 138 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 138 Y C 2.138 178.018 175.900 -0.034 0.000 1.166 138 Y CA 1.814 59.895 58.100 -0.033 0.000 1.163 138 Y CB -0.123 38.286 38.460 -0.086 0.000 0.974 138 Y HN 0.604 nan 8.280 nan 0.000 0.511 139 N N -0.551 118.187 118.700 0.063 0.000 2.416 139 N HA -0.097 4.643 4.740 -0.000 0.000 0.177 139 N C 1.849 177.318 175.510 -0.068 0.000 1.036 139 N CA 1.197 54.241 53.050 -0.010 0.000 0.901 139 N CB -0.230 38.291 38.487 0.057 0.000 0.976 139 N HN 0.491 nan 8.380 nan 0.000 0.444 140 S N 0.565 116.232 115.700 -0.055 0.000 2.562 140 S HA 0.133 4.603 4.470 -0.000 0.000 0.221 140 S C 1.937 176.484 174.600 -0.087 0.000 0.975 140 S CA -0.091 58.074 58.200 -0.059 0.000 0.918 140 S CB -0.300 62.874 63.200 -0.044 0.000 0.772 140 S HN 0.170 nan 8.310 nan 0.000 0.531 141 L N 0.368 121.519 121.223 -0.120 0.000 2.131 141 L HA -0.016 4.324 4.340 -0.000 0.000 0.210 141 L C 2.374 179.183 176.870 -0.101 0.000 1.092 141 L CA 1.037 55.800 54.840 -0.129 0.000 0.759 141 L CB -0.590 41.367 42.059 -0.170 0.000 0.903 141 L HN 0.380 nan 8.230 nan 0.000 0.435 142 M N -0.493 119.044 119.600 -0.106 0.000 2.549 142 M HA -0.069 4.411 4.480 -0.000 0.000 0.260 142 M C 1.640 177.915 176.300 -0.042 0.000 1.076 142 M CA 1.006 56.261 55.300 -0.076 0.000 1.090 142 M CB -0.947 31.608 32.600 -0.076 0.000 1.418 142 M HN 0.267 nan 8.290 nan 0.000 0.486 143 S N -1.428 114.250 115.700 -0.037 0.000 2.664 143 S HA 0.327 4.797 4.470 -0.000 0.000 0.245 143 S C 1.290 175.897 174.600 0.011 0.000 1.019 143 S CA -0.419 57.773 58.200 -0.013 0.000 0.996 143 S CB -0.254 62.935 63.200 -0.017 0.000 0.878 143 S HN 0.375 nan 8.310 nan 0.000 0.493 144 L N 0.810 122.046 121.223 0.022 0.000 2.446 144 L HA 0.265 4.605 4.340 -0.000 0.000 0.219 144 L C 1.020 178.009 176.870 0.200 0.000 1.116 144 L CA 0.711 55.623 54.840 0.120 0.000 0.844 144 L CB 0.314 42.423 42.059 0.084 0.000 0.970 144 L HN 0.401 nan 8.230 nan 0.000 0.457 145 T N -2.551 112.054 114.554 0.085 0.000 2.885 145 T HA 0.236 4.586 4.350 -0.000 0.000 0.322 145 T C 0.395 175.101 174.700 0.011 0.000 1.387 145 T CA -0.396 61.732 62.100 0.047 0.000 1.041 145 T CB 1.843 70.728 68.868 0.028 0.000 1.287 145 T HN -0.149 nan 8.240 nan 0.000 0.491 146 T N 1.709 116.261 114.554 -0.002 0.000 3.023 146 T HA 0.164 4.514 4.350 -0.000 0.000 0.249 146 T C 0.726 175.412 174.700 -0.023 0.000 1.050 146 T CA -0.167 61.926 62.100 -0.011 0.000 1.088 146 T CB -0.077 68.786 68.868 -0.009 0.000 0.946 146 T HN 0.577 nan 8.240 nan 0.000 0.480 147 N N 3.794 122.477 118.700 -0.030 0.000 2.332 147 N HA -0.015 4.725 4.740 -0.000 0.000 0.274 147 N C -1.732 173.748 175.510 -0.051 0.000 1.351 147 N CA -0.567 52.458 53.050 -0.041 0.000 0.875 147 N CB 0.990 39.448 38.487 -0.049 0.000 1.140 147 N HN 0.265 nan 8.380 nan 0.000 0.489 148 P HA -0.192 nan 4.420 nan 0.000 0.216 148 P C 0.731 177.977 177.300 -0.089 0.000 1.153 148 P CA 1.520 64.584 63.100 -0.059 0.000 0.858 148 P CB 0.256 31.925 31.700 -0.051 0.000 0.789 149 Q N -0.895 118.838 119.800 -0.111 0.000 2.253 149 Q HA 0.068 4.408 4.340 -0.000 0.000 0.210 149 Q C 0.141 176.036 176.000 -0.175 0.000 0.907 149 Q CA 0.583 56.280 55.803 -0.177 0.000 0.948 149 Q CB -0.352 28.265 28.738 -0.201 0.000 1.033 149 Q HN 0.262 nan 8.270 nan 0.000 0.471 150 D N 1.167 121.497 120.400 -0.117 0.000 2.469 150 D HA 0.125 4.765 4.640 -0.000 0.000 0.215 150 D C -0.147 176.108 176.300 -0.074 0.000 1.154 150 D CA 0.227 54.172 54.000 -0.092 0.000 0.832 150 D CB 0.695 41.457 40.800 -0.063 0.000 1.008 150 D HN 0.406 nan 8.370 nan 0.000 0.506 151 K N -1.375 118.975 120.400 -0.083 0.000 2.533 151 K HA 0.676 4.996 4.320 -0.000 0.000 0.272 151 K C -1.359 175.201 176.600 -0.067 0.000 0.985 151 K CA -0.865 55.382 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 2.079 121.961 119.914 -0.052 0.000 2.711 152 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 152 V C -1.644 174.431 176.094 -0.032 0.000 1.097 152 V CA -0.837 61.445 62.300 -0.031 0.000 0.906 152 V CB 1.957 33.778 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 2.314 153 N HA 0.384 5.124 4.740 -0.000 0.000 0.304 153 N C -0.141 175.391 175.510 0.037 0.000 1.073 153 N CA -0.740 52.299 53.050 -0.018 0.000 0.822 153 N CB 1.032 39.503 38.487 -0.026 0.000 1.280 153 N HN 0.465 nan 8.380 nan 0.000 0.489 154 N N -0.355 118.397 118.700 0.086 0.000 2.686 154 N HA -0.244 4.496 4.740 -0.000 0.000 0.261 154 N C -1.055 174.517 175.510 0.102 0.000 1.001 154 N CA 0.719 53.852 53.050 0.138 0.000 0.764 154 N CB -0.762 37.794 38.487 0.114 0.000 0.898 154 N HN 0.833 nan 8.380 nan 0.000 0.544 155 Q N 0.601 120.465 119.800 0.106 0.000 2.257 155 Q HA 0.468 4.808 4.340 -0.000 0.000 0.255 155 Q C -0.097 175.961 176.000 0.098 0.000 0.920 155 Q CA -0.601 55.256 55.803 0.091 0.000 0.927 155 Q CB 0.739 29.529 28.738 0.088 0.000 1.229 155 Q HN 0.363 nan 8.270 nan 0.000 0.433 156 L N 4.346 125.616 121.223 0.078 0.000 2.540 156 L HA -0.016 4.324 4.340 -0.000 0.000 0.276 156 L C 1.114 178.026 176.870 0.070 0.000 1.212 156 L CA -0.430 54.451 54.840 0.069 0.000 0.893 156 L CB 0.209 42.299 42.059 0.053 0.000 1.138 156 L HN 0.632 nan 8.230 nan 0.000 0.491 157 V N 2.141 122.095 119.914 0.068 0.000 2.594 157 V HA -0.241 3.879 4.120 -0.000 0.000 0.253 157 V C 2.219 178.337 176.094 0.040 0.000 1.069 157 V CA 2.232 64.567 62.300 0.058 0.000 1.082 157 V CB -0.786 31.066 31.823 0.047 0.000 0.680 157 V HN 0.996 nan 8.190 nan 0.000 0.469 158 T N -0.398 114.179 114.554 0.038 0.000 2.737 158 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 158 T C 1.938 176.662 174.700 0.039 0.000 1.038 158 T CA 1.413 63.532 62.100 0.032 0.000 1.144 158 T CB -0.160 68.725 68.868 0.029 0.000 0.866 158 T HN 0.477 nan 8.240 nan 0.000 0.434 159 K N 0.462 120.891 120.400 0.048 0.000 2.103 159 K HA 0.261 4.581 4.320 -0.000 0.000 0.204 159 K C 1.135 177.775 176.600 0.065 0.000 1.052 159 K CA 0.522 56.843 56.287 0.056 0.000 0.945 159 K CB -0.154 32.383 32.500 0.062 0.000 0.722 159 K HN 0.473 nan 8.250 nan 0.000 0.443 160 G N 0.271 109.111 108.800 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 -1.042 173.911 174.900 0.088 0.000 1.277 160 G CA -0.941 44.201 45.100 0.070 0.000 0.799 160 G HN 0.008 nan 8.290 nan 0.000 0.613 161 V N 1.109 121.073 119.914 0.084 0.000 2.604 161 V HA 0.786 4.906 4.120 -0.000 0.000 0.305 161 V C 0.506 176.650 176.094 0.083 0.000 1.043 161 V CA -0.313 62.045 62.300 0.098 0.000 0.888 161 V CB 2.204 34.078 31.823 0.086 0.000 0.995 161 V HN 1.069 nan 8.190 nan 0.000 0.429 162 T N 3.997 118.609 114.554 0.097 0.000 2.794 162 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 162 T C -0.495 174.251 174.700 0.075 0.000 0.987 162 T CA -0.284 61.810 62.100 -0.010 0.000 0.993 162 T CB 1.478 70.173 68.868 -0.289 0.000 0.939 162 T HN 0.345 nan 8.240 nan 0.000 0.449 163 V N 5.096 125.054 119.914 0.074 0.000 2.328 163 V HA 0.427 4.547 4.120 -0.000 0.000 0.278 163 V C -0.394 175.794 176.094 0.158 0.000 1.021 163 V CA -0.762 61.628 62.300 0.150 0.000 0.838 163 V CB 1.066 32.963 31.823 0.124 0.000 0.999 163 V HN 0.601 nan 8.190 nan 0.000 0.447 164 L N 4.901 126.226 121.223 0.169 0.000 2.317 164 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 164 L C -0.004 176.945 176.870 0.132 0.000 1.024 164 L CA -0.169 54.742 54.840 0.119 0.000 0.810 164 L CB 1.712 43.908 42.059 0.228 0.000 1.240 164 L HN 0.695 nan 8.230 nan 0.000 0.427 165 N N 4.198 122.946 118.700 0.081 0.000 2.420 165 N HA 0.343 5.083 4.740 -0.000 0.000 0.249 165 N C -1.403 174.119 175.510 0.020 0.000 1.033 165 N CA -0.178 52.907 53.050 0.059 0.000 0.944 165 N CB 0.366 38.880 38.487 0.045 0.000 1.113 165 N HN 0.587 nan 8.380 nan 0.000 0.502 166 L N 4.856 126.087 121.223 0.014 0.000 2.265 166 L HA 0.445 4.784 4.340 -0.000 0.000 0.288 166 L C -1.758 175.070 176.870 -0.070 0.000 1.058 166 L CA -2.044 52.783 54.840 -0.022 0.000 0.809 166 L CB 0.955 43.007 42.059 -0.013 0.000 1.179 166 L HN 0.450 nan 8.230 nan 0.000 0.429 167 P HA -0.113 nan 4.420 nan 0.000 0.259 167 P C 0.170 177.309 177.300 -0.268 0.000 1.163 167 P CA 0.345 63.321 63.100 -0.206 0.000 0.760 167 P CB 0.352 31.851 31.700 -0.336 0.000 0.762 168 T N 2.535 116.959 114.554 -0.216 0.000 3.379 168 T HA 0.516 4.866 4.350 -0.000 0.000 0.274 168 T C 0.313 174.869 174.700 -0.240 0.000 1.555 168 T CA 0.242 62.227 62.100 -0.192 0.000 1.297 168 T CB -1.566 67.239 68.868 -0.106 0.000 1.132 168 T HN 0.764 nan 8.240 nan 0.000 0.722 169 G N 2.219 110.767 108.800 -0.420 0.000 2.697 169 G HA2 0.079 4.039 3.960 -0.000 0.000 0.686 169 G HA3 0.079 4.039 3.960 -0.000 0.000 0.686 169 G C -0.950 173.645 174.900 -0.508 0.000 1.179 169 G CA -0.890 43.967 45.100 -0.405 0.000 0.765 169 G HN 0.432 nan 8.290 nan 0.000 0.649 170 F N -0.046 119.909 119.950 0.009 0.000 2.544 170 F HA 0.720 5.247 4.527 -0.000 0.000 0.378 170 F C 1.331 177.119 175.800 -0.021 0.000 1.112 170 F CA 0.256 58.255 58.000 -0.000 0.000 1.115 170 F CB 0.607 39.611 39.000 0.008 0.000 1.436 170 F HN 0.523 nan 8.300 nan 0.000 0.496 171 D N 0.095 120.608 120.400 0.189 0.000 2.837 171 D HA -0.184 4.456 4.640 -0.000 0.000 0.230 171 D C -0.451 175.871 176.300 0.036 0.000 1.152 171 D CA 0.514 54.560 54.000 0.078 0.000 0.736 171 D CB -0.875 39.970 40.800 0.075 0.000 1.084 171 D HN 0.591 nan 8.370 nan 0.000 0.429 172 K N -0.014 120.393 120.400 0.012 0.000 2.218 172 K HA 0.569 4.889 4.320 -0.000 0.000 0.276 172 K C -2.430 174.144 176.600 -0.043 0.000 1.022 172 K CA -1.441 54.837 56.287 -0.016 0.000 0.946 172 K CB 1.294 33.776 32.500 -0.031 0.000 1.000 172 K HN -0.061 nan 8.250 nan 0.000 0.468 173 P HA 0.034 nan 4.420 nan 0.000 0.279 173 P C -1.053 176.260 177.300 0.022 0.000 1.252 173 P CA -0.453 62.667 63.100 0.032 0.000 0.811 173 P CB 0.348 32.086 31.700 0.063 0.000 1.035 174 Y N 0.332 120.650 120.300 0.031 0.000 2.677 174 Y HA 0.052 4.602 4.550 -0.000 0.000 0.335 174 Y C 1.156 177.152 175.900 0.160 0.000 1.162 174 Y CA 0.459 58.607 58.100 0.080 0.000 1.483 174 Y CB -0.125 38.353 38.460 0.029 0.000 1.209 174 Y HN 0.045 nan 8.280 nan 0.000 0.528 175 V N 5.123 125.196 119.914 0.265 0.000 2.834 175 V HA 0.203 4.323 4.120 -0.000 0.000 0.301 175 V C 0.199 176.471 176.094 0.297 0.000 1.066 175 V CA -0.824 61.612 62.300 0.228 0.000 1.052 175 V CB 1.371 33.265 31.823 0.119 0.000 1.021 175 V HN 0.589 nan 8.190 nan 0.000 0.480 176 R N 3.976 124.585 120.500 0.181 0.000 2.248 176 R HA 0.383 4.723 4.340 -0.000 0.000 0.328 176 R C -0.483 175.765 176.300 -0.087 0.000 1.067 176 R CA -0.085 55.959 56.100 -0.092 0.000 0.924 176 R CB -0.091 30.129 30.300 -0.133 0.000 1.013 176 R HN 0.627 nan 8.270 nan 0.000 0.454 177 L N 2.975 124.130 121.223 -0.113 0.000 2.476 177 L HA 0.148 4.488 4.340 -0.000 0.000 0.264 177 L C 0.432 177.237 176.870 -0.107 0.000 1.224 177 L CA 0.135 54.929 54.840 -0.077 0.000 0.821 177 L CB 0.429 42.458 42.059 -0.050 0.000 1.101 177 L HN 0.596 nan 8.230 nan 0.000 0.488 178 E N 1.435 121.584 120.200 -0.084 0.000 2.127 178 E HA 0.057 4.407 4.350 -0.000 0.000 0.262 178 E C -0.905 175.648 176.600 -0.079 0.000 1.144 178 E CA -0.432 55.918 56.400 -0.083 0.000 1.144 178 E CB 0.048 29.703 29.700 -0.075 0.000 1.297 178 E HN 0.442 nan 8.360 nan 0.000 0.469 179 D N 1.369 121.714 120.400 -0.090 0.000 2.344 179 D HA 0.002 4.642 4.640 -0.000 0.000 0.244 179 D C 0.065 176.327 176.300 -0.064 0.000 1.134 179 D CA -0.301 53.653 54.000 -0.077 0.000 0.930 179 D CB 1.187 41.934 40.800 -0.089 0.000 1.175 179 D HN 0.206 nan 8.370 nan 0.000 0.437 180 E N -0.100 120.068 120.200 -0.054 0.000 2.266 180 E HA 0.255 4.605 4.350 -0.000 0.000 0.277 180 E C -0.656 175.919 176.600 -0.041 0.000 1.018 180 E CA -0.627 55.746 56.400 -0.044 0.000 0.840 180 E CB 0.844 30.521 29.700 -0.038 0.000 1.082 180 E HN 0.439 nan 8.360 nan 0.000 0.395 181 T N 4.184 118.718 114.554 -0.034 0.000 2.922 181 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 181 T C -2.344 172.341 174.700 -0.024 0.000 1.005 181 T CA -1.501 60.582 62.100 -0.029 0.000 1.061 181 T CB 1.020 69.874 68.868 -0.023 0.000 1.007 181 T HN 0.428 nan 8.240 nan 0.000 0.502 182 P HA 0.094 nan 4.420 nan 0.000 0.263 182 P C -0.310 176.981 177.300 -0.015 0.000 1.175 182 P CA 0.185 63.273 63.100 -0.019 0.000 0.761 182 P CB 0.372 32.062 31.700 -0.017 0.000 0.794 183 Q N 0.554 120.345 119.800 -0.014 0.000 2.333 183 Q HA 0.668 5.008 4.340 -0.000 0.000 0.266 183 Q C 0.389 176.384 176.000 -0.009 0.000 1.053 183 Q CA -1.050 54.746 55.803 -0.011 0.000 0.890 183 Q CB 1.593 30.324 28.738 -0.011 0.000 1.337 183 Q HN 0.510 nan 8.270 nan 0.000 0.474 184 G N -0.197 108.598 108.800 -0.007 0.000 2.462 184 G HA2 0.392 4.352 3.960 -0.000 0.000 0.319 184 G HA3 0.392 4.352 3.960 -0.000 0.000 0.319 184 G C 0.189 175.085 174.900 -0.006 0.000 1.171 184 G CA -0.492 44.605 45.100 -0.006 0.000 0.920 184 G HN 0.561 nan 8.290 nan 0.000 0.499 185 L N -0.395 120.825 121.223 -0.005 0.000 2.240 185 L HA -0.020 4.320 4.340 -0.000 0.000 0.211 185 L C 2.319 179.187 176.870 -0.003 0.000 1.106 185 L CA 0.672 55.510 54.840 -0.004 0.000 0.793 185 L CB -0.006 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 -0.378 119.420 119.800 -0.003 0.000 2.387 186 Q HA 0.080 4.420 4.340 -0.000 0.000 0.211 186 Q C 0.352 176.351 176.000 -0.001 0.000 0.952 186 Q CA 0.076 55.878 55.803 -0.001 0.000 0.957 186 Q CB -0.299 28.438 28.738 -0.001 0.000 1.002 186 Q HN 0.182 nan 8.270 nan 0.000 0.502 187 S N 0.442 116.141 115.700 -0.002 0.000 2.610 187 S HA 0.315 4.785 4.470 -0.000 0.000 0.273 187 S C 0.370 174.969 174.600 -0.001 0.000 1.274 187 S CA -0.718 57.481 58.200 -0.002 0.000 1.023 187 S CB 0.640 63.838 63.200 -0.003 0.000 0.962 187 S HN 0.348 nan 8.310 nan 0.000 0.523 188 M N 2.657 122.257 119.600 0.000 0.000 2.235 188 M HA -0.043 4.437 4.480 -0.000 0.000 0.316 188 M C 0.355 176.655 176.300 -0.000 0.000 1.035 188 M CA 0.432 55.733 55.300 0.001 0.000 1.084 188 M CB 0.052 32.654 32.600 0.002 0.000 1.529 188 M HN 0.502 nan 8.290 nan 0.000 0.440 189 N N 1.470 120.170 118.700 0.001 0.000 2.401 189 N HA 0.227 4.967 4.740 -0.000 0.000 0.255 189 N C 0.702 176.213 175.510 0.000 0.000 1.110 189 N CA 0.929 53.979 53.050 0.000 0.000 0.949 189 N CB 0.954 39.441 38.487 0.001 0.000 1.110 189 N HN 0.902 nan 8.380 nan 0.000 0.490 190 G N 0.932 109.732 108.800 -0.001 0.000 2.218 190 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 190 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 190 G C 0.153 175.052 174.900 -0.002 0.000 0.994 190 G CA 0.038 45.138 45.100 -0.001 0.000 0.637 190 G HN 0.829 nan 8.290 nan 0.000 0.505 191 A N 0.714 123.532 122.820 -0.002 0.000 2.331 191 A HA 0.742 5.062 4.320 -0.000 0.000 0.283 191 A C 0.351 177.932 177.584 -0.006 0.000 1.142 191 A CA 0.813 52.849 52.037 -0.003 0.000 0.812 191 A CB 0.522 19.521 19.000 -0.001 0.000 1.074 191 A HN 1.188 nan 8.150 nan 0.000 0.497 192 K N 1.754 122.148 120.400 -0.008 0.000 2.556 192 K HA 0.673 4.993 4.320 -0.000 0.000 0.274 192 K C -1.257 175.335 176.600 -0.013 0.000 0.966 192 K CA -0.747 55.533 56.287 -0.012 0.000 0.865 192 K CB 1.714 34.205 32.500 -0.016 0.000 1.444 192 K HN 0.662 nan 8.250 nan 0.000 0.433 193 M N 2.398 121.989 119.600 -0.015 0.000 2.383 193 M HA 0.434 4.914 4.480 -0.000 0.000 0.325 193 M C -1.462 174.824 176.300 -0.022 0.000 1.092 193 M CA -0.582 54.709 55.300 -0.015 0.000 0.961 193 M CB 1.763 34.356 32.600 -0.011 0.000 1.672 193 M HN 0.803 nan 8.290 nan 0.000 0.438 194 R N 2.932 123.417 120.500 -0.025 0.000 2.807 194 R HA 0.567 4.907 4.340 -0.000 0.000 0.276 194 R C -1.220 175.059 176.300 -0.035 0.000 0.979 194 R CA -0.923 55.156 56.100 -0.035 0.000 0.928 194 R CB 1.673 31.948 30.300 -0.042 0.000 1.191 194 R HN 0.733 nan 8.270 nan 0.000 0.471 195 C N 3.283 122.555 119.300 -0.047 0.000 2.252 195 C HA 0.303 4.763 4.460 -0.000 0.000 0.342 195 C C 0.842 175.797 174.990 -0.058 0.000 1.110 195 C CA -0.020 58.969 59.018 -0.048 0.000 1.581 195 C CB -1.090 26.612 27.740 -0.063 0.000 2.087 195 C HN 0.854 nan 8.230 nan 0.000 0.500 196 T N 3.005 117.536 114.554 -0.037 0.000 2.849 196 T HA 0.648 4.998 4.350 -0.000 0.000 0.276 196 T C 0.400 175.085 174.700 -0.024 0.000 0.971 196 T CA -0.413 61.665 62.100 -0.037 0.000 0.949 196 T CB 1.128 69.980 68.868 -0.028 0.000 1.093 196 T HN 1.046 nan 8.240 nan 0.000 0.545 197 A N 0.003 122.810 122.820 -0.022 0.000 2.524 197 A HA 0.563 4.883 4.320 -0.000 0.000 0.250 197 A C 1.149 178.741 177.584 0.013 0.000 1.078 197 A CA 0.013 52.050 52.037 -0.001 0.000 0.761 197 A CB -0.777 18.219 19.000 -0.008 0.000 1.012 197 A HN 1.396 nan 8.150 nan 0.000 0.500 198 A N 3.165 126.004 122.820 0.032 0.000 1.937 198 A HA 0.369 4.689 4.320 -0.000 0.000 0.198 198 A C 0.735 178.342 177.584 0.038 0.000 1.635 198 A CA -0.083 51.974 52.037 0.034 0.000 1.111 198 A CB -0.207 18.817 19.000 0.040 0.000 1.165 198 A HN 0.695 nan 8.150 nan 0.000 0.460 199 I N 1.424 122.025 120.570 0.051 0.000 2.710 199 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 199 I C 1.177 177.313 176.117 0.032 0.000 1.181 199 I CA 0.637 61.967 61.300 0.048 0.000 1.430 199 I CB 0.839 38.880 38.000 0.069 0.000 1.367 199 I HN 0.592 nan 8.210 nan 0.000 0.577 200 A N 6.824 129.656 122.820 0.021 0.000 2.091 200 A HA -0.136 4.184 4.320 -0.000 0.000 0.270 200 A C -2.288 175.298 177.584 0.003 0.000 1.368 200 A CA -0.349 51.693 52.037 0.008 0.000 0.745 200 A CB -1.735 17.271 19.000 0.009 0.000 1.173 200 A HN 0.483 nan 8.150 nan 0.000 0.322 201 P HA 0.308 nan 4.420 nan 0.000 0.276 201 P C -0.134 177.147 177.300 -0.031 0.000 1.244 201 P CA -0.457 62.641 63.100 -0.004 0.000 0.801 201 P CB 0.783 32.484 31.700 0.002 0.000 1.006 202 R N 1.914 122.394 120.500 -0.033 0.000 2.294 202 R HA 0.353 4.693 4.340 -0.000 0.000 0.319 202 R C -0.128 176.086 176.300 -0.143 0.000 0.984 202 R CA -0.669 55.367 56.100 -0.107 0.000 0.861 202 R CB 0.787 31.036 30.300 -0.086 0.000 1.104 202 R HN 0.508 nan 8.270 nan 0.000 0.451 203 R N 4.730 125.077 120.500 -0.255 0.000 2.451 203 R HA 0.216 4.556 4.340 -0.000 0.000 0.307 203 R C -1.619 174.429 176.300 -0.419 0.000 0.965 203 R CA -0.454 55.496 56.100 -0.250 0.000 0.865 203 R CB 0.796 31.004 30.300 -0.154 0.000 1.174 203 R HN 0.549 nan 8.270 nan 0.000 0.455 204 Y N 2.125 122.147 120.300 -0.464 0.000 2.352 204 Y HA 0.248 4.798 4.550 -0.000 0.000 0.326 204 Y C 0.263 175.778 175.900 -0.642 0.000 1.166 204 Y CA -0.283 57.481 58.100 -0.559 0.000 1.182 204 Y CB 1.687 39.718 38.460 -0.716 0.000 1.216 204 Y HN 0.566 nan 8.280 nan 0.000 0.474 205 E N 2.182 122.258 120.200 -0.207 0.000 2.314 205 E HA 0.585 4.935 4.350 -0.000 0.000 0.272 205 E C -1.787 174.730 176.600 -0.139 0.000 0.884 205 E CA -0.773 55.525 56.400 -0.170 0.000 0.753 205 E CB 1.854 31.480 29.700 -0.122 0.000 1.213 205 E HN 0.573 nan 8.360 nan 0.000 0.432 206 I N 2.718 123.216 120.570 -0.121 0.000 2.312 206 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 206 I C -0.908 175.103 176.117 -0.177 0.000 1.008 206 I CA -0.898 60.263 61.300 -0.232 0.000 1.226 206 I CB 1.104 38.996 38.000 -0.180 0.000 1.371 206 I HN 0.454 nan 8.210 nan 0.000 0.468 207 D N 8.228 128.511 120.400 -0.196 0.000 2.427 207 D HA 0.406 5.046 4.640 -0.000 0.000 0.226 207 D C -0.234 176.016 176.300 -0.083 0.000 1.076 207 D CA -0.177 53.757 54.000 -0.111 0.000 0.849 207 D CB 1.677 42.427 40.800 -0.083 0.000 1.052 207 D HN 0.302 nan 8.370 nan 0.000 0.515 208 L N 3.614 124.802 121.223 -0.059 0.000 2.292 208 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 208 L C -1.922 174.937 176.870 -0.018 0.000 1.065 208 L CA -1.728 53.095 54.840 -0.027 0.000 0.806 208 L CB 0.721 42.763 42.059 -0.029 0.000 1.175 208 L HN 0.027 nan 8.230 nan 0.000 0.431 209 P HA 0.039 nan 4.420 nan 0.000 0.269 209 P C -0.256 177.043 177.300 -0.002 0.000 1.215 209 P CA -0.228 62.873 63.100 0.001 0.000 0.780 209 P CB 0.512 32.220 31.700 0.013 0.000 0.898 210 S N 0.851 116.550 115.700 -0.001 0.000 3.544 210 S HA 0.079 4.549 4.470 -0.000 0.000 0.227 210 S C 0.273 174.878 174.600 0.007 0.000 1.387 210 S CA 0.109 58.309 58.200 -0.000 0.000 1.182 210 S CB -0.895 62.303 63.200 -0.003 0.000 1.243 210 S HN 0.419 nan 8.310 nan 0.000 0.467 211 Q N 0.606 120.411 119.800 0.010 0.000 3.146 211 Q HA 0.513 4.853 4.340 -0.000 0.000 0.318 211 Q C -0.244 175.764 176.000 0.014 0.000 0.992 211 Q CA -1.336 54.476 55.803 0.015 0.000 0.809 211 Q CB 1.032 29.780 28.738 0.017 0.000 1.490 211 Q HN 0.443 nan 8.270 nan 0.000 0.493 212 R N 0.036 120.547 120.500 0.018 0.000 2.441 212 R HA 0.398 4.738 4.340 -0.000 0.000 0.284 212 R C -0.926 175.372 176.300 -0.003 0.000 1.070 212 R CA -0.401 55.708 56.100 0.014 0.000 1.047 212 R CB 0.033 30.352 30.300 0.031 0.000 1.016 212 R HN 0.369 nan 8.270 nan 0.000 0.477 213 L N 4.255 125.449 121.223 -0.048 0.000 2.490 213 L HA 0.222 4.562 4.340 -0.000 0.000 0.274 213 L C -1.559 175.334 176.870 0.039 0.000 1.201 213 L CA -1.780 53.010 54.840 -0.084 0.000 0.869 213 L CB 0.140 41.997 42.059 -0.336 0.000 1.123 213 L HN 0.589 nan 8.230 nan 0.000 0.484 214 P HA 0.081 nan 4.420 nan 0.000 0.266 214 P C -2.567 174.848 177.300 0.191 0.000 1.195 214 P CA -0.994 62.180 63.100 0.124 0.000 0.768 214 P CB -0.233 31.541 31.700 0.124 0.000 0.838 215 P HA 0.061 nan 4.420 nan 0.000 0.280 215 P C -0.341 176.981 177.300 0.036 0.000 1.244 215 P CA -0.329 62.830 63.100 0.100 0.000 0.784 215 P CB 0.293 32.026 31.700 0.055 0.000 0.913 216 V N 2.202 122.097 119.914 -0.031 0.000 2.655 216 V HA 0.111 4.231 4.120 -0.000 0.000 0.300 216 V C -1.133 174.907 176.094 -0.091 0.000 1.044 216 V CA -0.915 61.300 62.300 -0.143 0.000 1.095 216 V CB -0.184 31.481 31.823 -0.263 0.000 0.952 216 V HN 0.516 nan 8.190 nan 0.000 0.485 217 P HA 0.113 nan 4.420 nan 0.000 0.218 217 P C 0.386 177.643 177.300 -0.072 0.000 1.149 217 P CA 1.763 64.824 63.100 -0.065 0.000 0.817 217 P CB 0.367 32.030 31.700 -0.061 0.000 0.785 218 A N -1.839 120.922 122.820 -0.099 0.000 2.586 218 A HA 0.504 4.824 4.320 -0.000 0.000 0.290 218 A C -0.788 176.719 177.584 -0.129 0.000 1.086 218 A CA -0.440 51.539 52.037 -0.097 0.000 0.665 218 A CB 0.305 19.257 19.000 -0.079 0.000 1.279 218 A HN -0.150 nan 8.150 nan 0.000 0.423 219 T N 0.870 115.354 114.554 -0.116 0.000 2.916 219 T HA 0.454 4.804 4.350 -0.000 0.000 0.303 219 T C 1.412 176.032 174.700 -0.134 0.000 1.025 219 T CA 1.922 63.941 62.100 -0.135 0.000 1.142 219 T CB 0.553 69.356 68.868 -0.108 0.000 0.947 219 T HN 2.351 nan 8.240 nan 0.000 0.544 220 G N 3.218 111.920 108.800 -0.162 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 0.323 175.138 174.900 -0.141 0.000 0.983 220 G CA 0.313 45.328 45.100 -0.142 0.000 0.676 220 G HN 0.802 nan 8.290 nan 0.000 0.528 221 T N 0.834 115.287 114.554 -0.167 0.000 2.829 221 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 221 T C 0.541 175.118 174.700 -0.206 0.000 0.990 221 T CA -0.475 61.532 62.100 -0.155 0.000 1.028 221 T CB 1.541 70.329 68.868 -0.133 0.000 0.951 221 T HN 0.263 nan 8.240 nan 0.000 0.460 222 L N 3.522 124.648 121.223 -0.162 0.000 2.313 222 L HA 0.300 4.640 4.340 -0.000 0.000 0.282 222 L C 0.354 177.132 176.870 -0.153 0.000 1.092 222 L CA -0.202 54.537 54.840 -0.169 0.000 0.831 222 L CB 0.655 42.653 42.059 -0.102 0.000 1.159 222 L HN 0.641 nan 8.230 nan 0.000 0.442 223 T N 1.036 115.467 114.554 -0.205 0.000 2.758 223 T HA 0.248 4.598 4.350 -0.000 0.000 0.285 223 T C 0.285 175.009 174.700 0.041 0.000 0.981 223 T CA -0.581 61.459 62.100 -0.099 0.000 0.965 223 T CB 1.206 69.990 68.868 -0.140 0.000 0.927 223 T HN 0.651 nan 8.240 nan 0.000 0.448 224 T N 2.088 116.669 114.554 0.045 0.000 2.907 224 T HA 0.400 4.750 4.350 -0.000 0.000 0.298 224 T C 1.052 175.827 174.700 0.125 0.000 1.017 224 T CA -0.610 61.535 62.100 0.075 0.000 1.118 224 T CB 0.351 69.231 68.868 0.020 0.000 0.948 224 T HN 0.463 nan 8.240 nan 0.000 0.531 225 L N 1.557 122.876 121.223 0.160 0.000 2.445 225 L HA 0.430 4.770 4.340 -0.000 0.000 0.207 225 L C 0.109 177.097 176.870 0.197 0.000 1.053 225 L CA -0.220 54.723 54.840 0.172 0.000 0.841 225 L CB 0.193 42.365 42.059 0.188 0.000 1.074 225 L HN 0.738 nan 8.230 nan 0.000 0.479 226 Y N 0.499 120.827 120.300 0.048 0.000 2.479 226 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 226 Y C -1.142 174.766 175.900 0.014 0.000 1.055 226 Y CA -0.973 57.145 58.100 0.031 0.000 1.023 226 Y CB 1.816 40.297 38.460 0.036 0.000 1.287 226 Y HN -0.074 nan 8.280 nan 0.000 0.447 227 E N 3.742 123.485 120.200 -0.762 0.000 2.292 227 E HA 0.740 5.090 4.350 -0.000 0.000 0.272 227 E C -1.182 174.911 176.600 -0.844 0.000 0.881 227 E CA -0.798 55.276 56.400 -0.543 0.000 0.754 227 E CB 2.020 31.558 29.700 -0.271 0.000 1.201 227 E HN 0.996 nan 8.360 nan 0.000 0.425 228 G N 2.306 110.894 108.800 -0.353 0.000 2.495 228 G HA2 0.218 4.178 3.960 -0.000 0.000 0.294 228 G HA3 0.218 4.178 3.960 -0.000 0.000 0.294 228 G C -1.484 173.437 174.900 0.034 0.000 1.397 228 G CA -0.862 44.165 45.100 -0.122 0.000 0.790 228 G HN 0.451 nan 8.290 nan 0.000 0.486 229 N N 0.202 118.938 118.700 0.060 0.000 2.498 229 N HA 0.772 5.512 4.740 -0.000 0.000 0.287 229 N C -0.120 175.369 175.510 -0.035 0.000 1.097 229 N CA 0.418 53.486 53.050 0.029 0.000 0.973 229 N CB 1.721 40.232 38.487 0.041 0.000 1.153 229 N HN 1.070 nan 8.380 nan 0.000 0.472 230 A N 1.094 123.843 122.820 -0.117 0.000 2.594 230 A HA 0.374 4.694 4.320 -0.000 0.000 0.296 230 A C -1.861 175.637 177.584 -0.142 0.000 1.056 230 A CA -0.799 50.944 52.037 -0.489 0.000 0.693 230 A CB 1.258 19.812 19.000 -0.743 0.000 1.278 230 A HN 0.503 nan 8.150 nan 0.000 0.408 231 D N 1.765 122.176 120.400 0.020 0.000 2.414 231 D HA 0.544 5.184 4.640 -0.000 0.000 0.232 231 D C -0.870 175.595 176.300 0.276 0.000 1.070 231 D CA 0.253 54.387 54.000 0.222 0.000 0.839 231 D CB 1.308 42.286 40.800 0.298 0.000 1.079 231 D HN 0.449 nan 8.370 nan 0.000 0.521 232 I N 1.897 122.565 120.570 0.163 0.000 2.474 232 I HA 0.217 4.387 4.170 -0.000 0.000 0.294 232 I C 0.711 176.870 176.117 0.070 0.000 1.005 232 I CA -0.688 60.670 61.300 0.098 0.000 1.113 232 I CB 2.842 40.804 38.000 -0.063 0.000 1.289 232 I HN 0.124 nan 8.210 nan 0.000 0.436 233 V N 4.707 124.645 119.914 0.041 0.000 3.359 233 V HA 0.197 4.317 4.120 -0.000 0.000 0.270 233 V C -0.435 175.611 176.094 -0.080 0.000 1.583 233 V CA 0.395 62.705 62.300 0.017 0.000 1.019 233 V CB 0.335 32.150 31.823 -0.013 0.000 0.831 233 V HN 0.961 nan 8.190 nan 0.000 0.426 234 N N -0.520 118.140 118.700 -0.068 0.000 3.387 234 N HA 0.293 5.033 4.740 -0.000 0.000 0.322 234 N C -0.286 175.181 175.510 -0.072 0.000 1.588 234 N CA 0.241 53.235 53.050 -0.093 0.000 0.778 234 N CB 0.617 39.048 38.487 -0.094 0.000 1.883 234 N HN 0.051 nan 8.380 nan 0.000 0.628 235 S N -1.136 114.524 115.700 -0.065 0.000 2.593 235 S HA 0.258 4.728 4.470 -0.000 0.000 0.300 235 S C -0.234 174.347 174.600 -0.031 0.000 1.267 235 S CA -0.128 58.041 58.200 -0.052 0.000 1.065 235 S CB -0.652 62.524 63.200 -0.039 0.000 0.807 235 S HN 0.580 nan 8.310 nan 0.000 0.499 236 T N 2.608 117.138 114.554 -0.039 0.000 2.907 236 T HA 0.600 4.950 4.350 -0.000 0.000 0.292 236 T C -0.543 174.176 174.700 0.032 0.000 1.043 236 T CA -0.564 61.537 62.100 0.002 0.000 1.003 236 T CB 1.940 70.773 68.868 -0.058 0.000 1.084 236 T HN 0.717 nan 8.240 nan 0.000 0.483 237 T N 2.141 116.748 114.554 0.088 0.000 2.809 237 T HA 0.537 4.886 4.350 -0.000 0.000 0.284 237 T C -0.497 174.298 174.700 0.158 0.000 0.992 237 T CA -0.450 61.706 62.100 0.094 0.000 0.957 237 T CB 0.943 69.853 68.868 0.070 0.000 0.942 237 T HN 0.346 nan 8.240 nan 0.000 0.439 238 V N 4.120 124.127 119.914 0.155 0.000 2.394 238 V HA 0.598 4.718 4.120 -0.000 0.000 0.282 238 V C 0.241 176.416 176.094 0.135 0.000 1.031 238 V CA -0.553 61.869 62.300 0.203 0.000 0.881 238 V CB 1.532 33.479 31.823 0.206 0.000 0.982 238 V HN 0.940 nan 8.190 nan 0.000 0.451 239 T N 3.342 117.973 114.554 0.127 0.000 2.881 239 T HA 0.832 5.182 4.350 -0.000 0.000 0.290 239 T C 0.120 174.857 174.700 0.062 0.000 1.000 239 T CA -0.305 61.840 62.100 0.075 0.000 0.978 239 T CB 1.794 70.693 68.868 0.051 0.000 0.997 239 T HN 1.176 nan 8.240 nan 0.000 0.443 240 G N 1.023 109.844 108.800 0.035 0.000 2.451 240 G HA2 0.527 4.487 3.960 -0.000 0.000 0.292 240 G HA3 0.527 4.487 3.960 -0.000 0.000 0.292 240 G C -2.244 172.643 174.900 -0.020 0.000 1.427 240 G CA -0.532 44.573 45.100 0.008 0.000 0.792 240 G HN 0.538 nan 8.290 nan 0.000 0.498 241 D N 0.570 120.941 120.400 -0.049 0.000 2.472 241 D HA 0.213 4.853 4.640 -0.000 0.000 0.248 241 D C -0.193 176.040 176.300 -0.112 0.000 1.271 241 D CA -0.329 53.627 54.000 -0.072 0.000 0.888 241 D CB 0.585 41.350 40.800 -0.058 0.000 1.337 241 D HN 0.363 nan 8.370 nan 0.000 0.526 242 I N 3.566 124.026 120.570 -0.184 0.000 2.372 242 I HA 0.058 4.228 4.170 -0.000 0.000 0.298 242 I C 0.601 176.607 176.117 -0.186 0.000 1.137 242 I CA -0.162 60.975 61.300 -0.272 0.000 1.314 242 I CB -0.377 37.252 38.000 -0.618 0.000 1.444 242 I HN 0.244 nan 8.210 nan 0.000 0.541 243 N N 6.591 125.239 118.700 -0.087 0.000 2.459 243 N HA 0.851 5.590 4.740 -0.000 0.000 0.288 243 N C -0.625 174.924 175.510 0.065 0.000 1.186 243 N CA -0.632 52.366 53.050 -0.087 0.000 0.917 243 N CB 1.695 40.104 38.487 -0.129 0.000 1.219 243 N HN 0.359 nan 8.380 nan 0.000 0.525 244 F N -3.155 116.714 119.950 -0.136 0.000 2.807 244 F HA 0.690 5.217 4.527 -0.000 0.000 0.316 244 F C -1.566 174.168 175.800 -0.110 0.000 1.162 244 F CA -1.166 56.760 58.000 -0.123 0.000 0.910 244 F CB 0.983 39.895 39.000 -0.147 0.000 1.314 244 F HN 0.660 nan 8.300 nan 0.000 0.454 245 S N 1.264 117.034 115.700 0.117 0.000 2.538 245 S HA 0.813 5.283 4.470 -0.000 0.000 0.288 245 S C -1.356 173.373 174.600 0.215 0.000 1.108 245 S CA -0.798 57.430 58.200 0.046 0.000 0.971 245 S CB 1.567 64.753 63.200 -0.024 0.000 1.041 245 S HN 0.880 nan 8.310 nan 0.000 0.483 246 L N 2.624 124.003 121.223 0.261 0.000 2.399 246 L HA 0.615 4.955 4.340 -0.000 0.000 0.266 246 L C 1.597 178.634 176.870 0.278 0.000 1.114 246 L CA -0.547 54.472 54.840 0.299 0.000 0.804 246 L CB 0.838 43.101 42.059 0.341 0.000 1.146 246 L HN 0.976 nan 8.230 nan 0.000 0.451 247 A N 1.780 124.720 122.820 0.200 0.000 1.968 247 A HA 0.018 4.338 4.320 -0.000 0.000 0.217 247 A C 0.584 178.270 177.584 0.170 0.000 1.169 247 A CA 0.895 53.029 52.037 0.163 0.000 0.638 247 A CB -0.165 18.900 19.000 0.109 0.000 0.812 247 A HN 0.807 nan 8.150 nan 0.000 0.446 248 E N -0.419 119.847 120.200 0.110 0.000 2.312 248 E HA 0.387 4.737 4.350 -0.000 0.000 0.267 248 E C -1.121 175.308 176.600 -0.286 0.000 0.894 248 E CA -0.884 55.502 56.400 -0.023 0.000 0.773 248 E CB 0.859 30.547 29.700 -0.020 0.000 1.241 248 E HN 0.307 nan 8.360 nan 0.000 0.432 249 Q N 2.688 122.128 119.800 -0.600 0.000 2.269 249 Q HA 0.044 4.384 4.340 -0.000 0.000 0.300 249 Q C -1.923 173.878 176.000 -0.332 0.000 1.070 249 Q CA -1.061 54.243 55.803 -0.832 0.000 0.957 249 Q CB -0.245 28.158 28.738 -0.559 0.000 1.131 249 Q HN 0.210 nan 8.270 nan 0.000 0.377 250 P HA -0.090 nan 4.420 nan 0.000 0.262 250 P C -0.143 177.130 177.300 -0.046 0.000 1.199 250 P CA 0.287 63.361 63.100 -0.043 0.000 0.763 250 P CB 0.953 32.681 31.700 0.047 0.000 0.790 251 A N 4.562 127.366 122.820 -0.027 0.000 1.892 251 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 251 A C 0.738 178.315 177.584 -0.011 0.000 1.188 251 A CA 1.481 53.505 52.037 -0.023 0.000 0.631 251 A CB -0.417 18.575 19.000 -0.015 0.000 0.822 251 A HN 0.549 nan 8.150 nan 0.000 0.447 252 D N -0.773 119.627 120.400 0.001 0.000 2.575 252 D HA 0.376 5.016 4.640 -0.000 0.000 0.236 252 D C -1.018 175.300 176.300 0.030 0.000 1.075 252 D CA -0.521 53.485 54.000 0.009 0.000 0.860 252 D CB 0.833 41.635 40.800 0.002 0.000 1.475 252 D HN 0.323 nan 8.370 nan 0.000 0.474 253 E N 0.865 121.088 120.200 0.038 0.000 2.491 253 E HA 0.141 4.491 4.350 -0.000 0.000 0.250 253 E C 0.295 176.936 176.600 0.069 0.000 1.061 253 E CA 0.335 56.775 56.400 0.067 0.000 0.942 253 E CB 0.285 30.022 29.700 0.061 0.000 0.957 253 E HN 0.337 nan 8.360 nan 0.000 0.480 254 T N 1.075 115.694 114.554 0.109 0.000 2.925 254 T HA 0.286 4.636 4.350 -0.000 0.000 0.285 254 T C -0.266 174.505 174.700 0.118 0.000 1.021 254 T CA -1.091 61.044 62.100 0.059 0.000 1.042 254 T CB 1.504 70.363 68.868 -0.015 0.000 1.037 254 T HN 0.288 nan 8.240 nan 0.000 0.481 255 K N 2.917 123.324 120.400 0.012 0.000 2.281 255 K HA 0.365 4.685 4.320 -0.000 0.000 0.272 255 K C -1.353 175.237 176.600 -0.017 0.000 1.048 255 K CA -0.730 55.599 56.287 0.069 0.000 0.898 255 K CB 0.239 32.755 32.500 0.027 0.000 1.128 255 K HN 0.563 nan 8.250 nan 0.000 0.460 256 F N 2.981 122.978 119.950 0.079 0.000 2.424 256 F HA 0.191 4.718 4.527 -0.000 0.000 0.356 256 F C 0.483 176.235 175.800 -0.080 0.000 1.110 256 F CA -0.061 57.935 58.000 -0.006 0.000 1.161 256 F CB 0.928 40.008 39.000 0.134 0.000 1.115 256 F HN 0.400 nan 8.300 nan 0.000 0.507 257 D N 4.017 124.351 120.400 -0.110 0.000 2.278 257 D HA 0.307 4.947 4.640 -0.000 0.000 0.245 257 D C -0.953 175.200 176.300 -0.245 0.000 1.052 257 D CA -0.168 53.785 54.000 -0.077 0.000 0.834 257 D CB 1.568 42.334 40.800 -0.058 0.000 1.194 257 D HN 0.179 nan 8.370 nan 0.000 0.481 258 F N 1.317 121.370 119.950 0.171 0.000 2.427 258 F HA 0.256 4.783 4.527 -0.000 0.000 0.348 258 F C 0.771 176.623 175.800 0.086 0.000 1.125 258 F CA -0.718 57.373 58.000 0.151 0.000 0.989 258 F CB 1.597 40.684 39.000 0.145 0.000 1.165 258 F HN -0.086 nan 8.300 nan 0.000 0.442 259 Q N 3.389 123.309 119.800 0.200 0.000 2.290 259 Q HA 0.421 4.761 4.340 -0.000 0.000 0.259 259 Q C -1.305 174.723 176.000 0.047 0.000 0.941 259 Q CA -1.098 54.762 55.803 0.095 0.000 0.912 259 Q CB 2.505 31.265 28.738 0.036 0.000 1.244 259 Q HN 0.519 nan 8.270 nan 0.000 0.441 260 L N 4.252 125.462 121.223 -0.021 0.000 2.265 260 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 260 L C -1.018 175.649 176.870 -0.337 0.000 1.033 260 L CA 0.056 54.780 54.840 -0.193 0.000 0.814 260 L CB 1.033 42.966 42.059 -0.210 0.000 1.203 260 L HN 0.474 nan 8.230 nan 0.000 0.423 261 D N 4.987 125.153 120.400 -0.389 0.000 2.217 261 D HA 0.321 4.961 4.640 -0.000 0.000 0.243 261 D C -1.070 174.923 176.300 -0.512 0.000 1.054 261 D CA 0.169 53.979 54.000 -0.316 0.000 0.838 261 D CB 1.400 42.114 40.800 -0.144 0.000 1.162 261 D HN 0.253 nan 8.370 nan 0.000 0.472 262 F N 2.101 122.007 119.950 -0.075 0.000 2.382 262 F HA 0.382 4.909 4.527 -0.000 0.000 0.361 262 F C 0.342 176.103 175.800 -0.065 0.000 1.109 262 F CA -0.770 57.175 58.000 -0.091 0.000 1.031 262 F CB 0.955 39.885 39.000 -0.116 0.000 1.234 262 F HN -0.002 nan 8.300 nan 0.000 0.445 263 M N 1.645 121.294 119.600 0.080 0.000 2.705 263 M HA 0.669 5.148 4.480 -0.000 0.000 0.311 263 M C 0.656 176.967 176.300 0.020 0.000 1.214 263 M CA -0.407 54.910 55.300 0.030 0.000 0.920 263 M CB 1.562 34.158 32.600 -0.007 0.000 1.687 263 M HN 0.582 nan 8.290 nan 0.000 0.481 264 G N 0.093 108.885 108.800 -0.013 0.000 2.543 264 G HA2 0.471 4.431 3.960 -0.000 0.000 0.267 264 G HA3 0.471 4.431 3.960 -0.000 0.000 0.267 264 G C 0.472 175.360 174.900 -0.020 0.000 1.406 264 G CA -0.695 44.391 45.100 -0.022 0.000 1.048 264 G HN 0.746 nan 8.290 nan 0.000 0.548 265 L N 0.198 121.410 121.223 -0.018 0.000 2.265 265 L HA 0.063 4.403 4.340 -0.000 0.000 0.215 265 L C 0.426 177.251 176.870 -0.075 0.000 1.117 265 L CA 0.849 55.627 54.840 -0.103 0.000 0.782 265 L CB -0.445 41.432 42.059 -0.302 0.000 0.914 265 L HN 0.537 nan 8.230 nan 0.000 0.441 266 D N -1.821 118.573 120.400 -0.010 0.000 2.433 266 D HA 0.135 4.775 4.640 -0.000 0.000 0.236 266 D C 0.318 176.610 176.300 -0.013 0.000 1.026 266 D CA -0.478 53.514 54.000 -0.013 0.000 0.884 266 D CB 0.864 41.684 40.800 0.033 0.000 1.384 266 D HN 0.086 nan 8.370 nan 0.000 0.477 267 N N -0.060 118.630 118.700 -0.016 0.000 2.690 267 N HA -0.352 4.388 4.740 -0.000 0.000 0.249 267 N C -0.403 175.099 175.510 -0.014 0.000 1.125 267 N CA 1.866 54.909 53.050 -0.011 0.000 0.794 267 N CB -2.195 36.289 38.487 -0.004 0.000 1.152 267 N HN 0.646 nan 8.380 nan 0.000 0.571 268 D N -3.187 117.202 120.400 -0.020 0.000 3.068 268 D HA -0.172 4.468 4.640 -0.000 0.000 0.219 268 D C -0.740 175.549 176.300 -0.018 0.000 1.175 268 D CA 1.487 55.474 54.000 -0.022 0.000 0.942 268 D CB -1.015 39.771 40.800 -0.024 0.000 1.127 268 D HN 0.529 nan 8.370 nan 0.000 0.404 269 V N 0.972 120.878 119.914 -0.013 0.000 2.405 269 V HA 0.229 4.349 4.120 -0.000 0.000 0.264 269 V C -1.753 174.338 176.094 -0.005 0.000 1.048 269 V CA -1.298 60.997 62.300 -0.008 0.000 0.966 269 V CB 0.924 32.745 31.823 -0.005 0.000 1.015 269 V HN -0.048 nan 8.190 nan 0.000 0.477 270 P HA -0.032 nan 4.420 nan 0.000 0.260 270 P C 0.937 178.253 177.300 0.028 0.000 1.172 270 P CA 0.385 63.496 63.100 0.018 0.000 0.760 270 P CB 0.600 32.310 31.700 0.016 0.000 0.773 271 V N 3.719 123.659 119.914 0.044 0.000 2.453 271 V HA -0.061 4.059 4.120 -0.000 0.000 0.247 271 V C 1.048 177.173 176.094 0.053 0.000 1.048 271 V CA 1.361 63.678 62.300 0.029 0.000 1.049 271 V CB -0.027 31.806 31.823 0.017 0.000 0.672 271 V HN 0.325 nan 8.190 nan 0.000 0.457 272 V N -0.655 119.325 119.914 0.111 0.000 2.752 272 V HA 0.407 4.527 4.120 -0.000 0.000 0.302 272 V C -0.645 175.569 176.094 0.199 0.000 1.133 272 V CA -0.360 62.018 62.300 0.129 0.000 0.919 272 V CB 2.315 34.192 31.823 0.091 0.000 1.026 272 V HN 0.296 nan 8.190 nan 0.000 0.429 273 T N 3.827 118.453 114.554 0.120 0.000 2.885 273 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 273 T C -1.030 173.726 174.700 0.095 0.000 1.019 273 T CA -0.528 61.623 62.100 0.085 0.000 1.010 273 T CB 2.059 70.949 68.868 0.038 0.000 1.022 273 T HN 0.443 nan 8.240 nan 0.000 0.466 274 V N 2.819 122.782 119.914 0.081 0.000 2.888 274 V HA 0.721 4.841 4.120 -0.000 0.000 0.309 274 V C -1.268 174.873 176.094 0.078 0.000 1.114 274 V CA -0.474 61.880 62.300 0.089 0.000 0.940 274 V CB 2.196 34.095 31.823 0.128 0.000 1.021 274 V HN 0.749 nan 8.190 nan 0.000 0.426 275 V N 3.942 123.908 119.914 0.086 0.000 2.823 275 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 275 V C -0.391 175.779 176.094 0.127 0.000 1.072 275 V CA -0.494 61.870 62.300 0.107 0.000 0.937 275 V CB 2.164 34.038 31.823 0.085 0.000 1.013 275 V HN 0.880 nan 8.190 nan 0.000 0.430 276 S N 2.180 117.990 115.700 0.183 0.000 2.575 276 S HA 0.787 5.257 4.470 -0.000 0.000 0.278 276 S C -0.726 174.045 174.600 0.285 0.000 1.139 276 S CA -0.091 58.227 58.200 0.196 0.000 0.954 276 S CB 1.673 64.977 63.200 0.174 0.000 1.054 276 S HN 1.321 nan 8.310 nan 0.000 0.483 277 S N 2.925 118.763 115.700 0.230 0.000 2.548 277 S HA 0.880 5.350 4.470 -0.000 0.000 0.286 277 S C -0.633 174.111 174.600 0.239 0.000 1.098 277 S CA -0.589 57.767 58.200 0.259 0.000 0.930 277 S CB 1.217 64.518 63.200 0.170 0.000 1.070 277 S HN 1.412 nan 8.310 nan 0.000 0.480 278 V N 0.420 120.516 119.914 0.303 0.000 2.914 278 V HA 0.708 4.828 4.120 -0.000 0.000 0.314 278 V C -0.732 175.522 176.094 0.266 0.000 1.084 278 V CA -1.150 61.294 62.300 0.239 0.000 0.963 278 V CB 1.365 33.313 31.823 0.208 0.000 1.025 278 V HN 0.923 nan 8.190 nan 0.000 0.432 279 L N 2.706 124.042 121.223 0.189 0.000 2.275 279 L HA 0.750 5.090 4.340 -0.000 0.000 0.288 279 L C 0.679 177.665 176.870 0.193 0.000 1.046 279 L CA -0.374 54.582 54.840 0.194 0.000 0.805 279 L CB 1.538 43.672 42.059 0.125 0.000 1.193 279 L HN 0.977 nan 8.230 nan 0.000 0.426 280 A N 3.514 126.501 122.820 0.278 0.000 2.415 280 A HA 0.567 4.887 4.320 -0.000 0.000 0.309 280 A C 0.085 177.780 177.584 0.185 0.000 1.356 280 A CA -0.311 51.875 52.037 0.248 0.000 0.998 280 A CB -0.301 18.948 19.000 0.415 0.000 1.145 280 A HN 0.689 nan 8.150 nan 0.000 0.545 281 T N 1.340 115.981 114.554 0.144 0.000 2.937 281 T HA 0.226 4.576 4.350 -0.000 0.000 0.283 281 T C 1.198 175.994 174.700 0.160 0.000 1.012 281 T CA -0.722 61.450 62.100 0.119 0.000 0.997 281 T CB 0.778 69.699 68.868 0.089 0.000 1.136 281 T HN 0.501 nan 8.240 nan 0.000 0.551 282 N N 1.262 120.036 118.700 0.122 0.000 2.205 282 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 282 N C 1.326 176.994 175.510 0.263 0.000 1.015 282 N CA 1.016 54.173 53.050 0.177 0.000 0.862 282 N CB -0.348 38.193 38.487 0.089 0.000 0.986 282 N HN 0.515 nan 8.380 nan 0.000 0.429 283 D N 0.147 120.632 120.400 0.142 0.000 2.178 283 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 283 D C 1.034 177.362 176.300 0.046 0.000 0.980 283 D CA 1.060 55.110 54.000 0.083 0.000 0.842 283 D CB -0.146 40.684 40.800 0.050 0.000 0.948 283 D HN 0.568 nan 8.370 nan 0.000 0.472 284 N N -0.684 118.053 118.700 0.061 0.000 2.143 284 N HA -0.095 4.645 4.740 -0.000 0.000 0.222 284 N C 1.321 176.785 175.510 -0.076 0.000 1.264 284 N CA -0.290 52.739 53.050 -0.035 0.000 0.897 284 N CB -0.935 37.527 38.487 -0.043 0.000 1.092 284 N HN 0.239 nan 8.380 nan 0.000 0.516 285 Y N 0.104 120.377 120.300 -0.045 0.000 2.556 285 Y HA 0.159 4.709 4.550 -0.000 0.000 0.290 285 Y C 1.433 177.295 175.900 -0.064 0.000 1.149 285 Y CA 0.549 58.623 58.100 -0.042 0.000 1.329 285 Y CB -0.145 38.328 38.460 0.022 0.000 0.975 285 Y HN -0.132 nan 8.280 nan 0.000 0.561 286 R N 1.239 121.369 120.500 -0.618 0.000 2.236 286 R HA 0.234 4.574 4.340 -0.000 0.000 0.208 286 R C 0.820 176.955 176.300 -0.274 0.000 1.036 286 R CA 0.489 56.299 56.100 -0.483 0.000 1.001 286 R CB -0.254 29.755 30.300 -0.484 0.000 0.896 286 R HN 0.493 nan 8.270 nan 0.000 0.464 287 G N 0.166 108.804 108.800 -0.270 0.000 4.485 287 G HA2 0.230 4.190 3.960 -0.000 0.000 0.238 287 G HA3 0.230 4.190 3.960 -0.000 0.000 0.238 287 G C -0.773 173.932 174.900 -0.325 0.000 1.216 287 G CA -0.507 44.436 45.100 -0.261 0.000 0.611 287 G HN -0.077 nan 8.290 nan 0.000 0.422 288 V N 1.494 121.092 119.914 -0.526 0.000 2.585 288 V HA 0.502 4.622 4.120 -0.000 0.000 0.296 288 V C 0.790 176.522 176.094 -0.603 0.000 1.035 288 V CA 0.298 62.212 62.300 -0.643 0.000 1.084 288 V CB 1.253 32.380 31.823 -1.160 0.000 0.953 288 V HN 0.731 nan 8.190 nan 0.000 0.483 289 S N 4.270 119.782 115.700 -0.313 0.000 2.707 289 S HA 0.749 5.219 4.470 -0.000 0.000 0.303 289 S C -0.451 174.105 174.600 -0.073 0.000 1.132 289 S CA -0.247 57.838 58.200 -0.192 0.000 1.046 289 S CB 1.503 64.620 63.200 -0.137 0.000 1.004 289 S HN 1.255 nan 8.310 nan 0.000 0.483 290 A N 4.538 127.341 122.820 -0.028 0.000 2.269 290 A HA 0.611 4.931 4.320 -0.000 0.000 0.302 290 A C -0.078 177.487 177.584 -0.032 0.000 1.266 290 A CA -0.664 51.403 52.037 0.049 0.000 0.894 290 A CB 0.216 19.320 19.000 0.173 0.000 1.147 290 A HN 0.833 nan 8.150 nan 0.000 0.537 291 K N 2.745 123.152 120.400 0.012 0.000 2.185 291 K HA 0.489 4.809 4.320 -0.000 0.000 0.269 291 K C -0.453 176.163 176.600 0.027 0.000 0.987 291 K CA -0.223 56.065 56.287 0.001 0.000 0.865 291 K CB 1.477 33.980 32.500 0.005 0.000 1.090 291 K HN 0.696 nan 8.250 nan 0.000 0.450 292 M N 2.397 122.010 119.600 0.022 0.000 2.209 292 M HA 0.214 4.694 4.480 -0.000 0.000 0.355 292 M C -0.113 176.220 176.300 0.056 0.000 1.171 292 M CA -0.070 55.261 55.300 0.051 0.000 1.069 292 M CB 1.270 33.905 32.600 0.059 0.000 1.622 292 M HN 0.637 nan 8.290 nan 0.000 0.459 293 T N -0.189 114.403 114.554 0.063 0.000 3.412 293 T HA 0.061 4.411 4.350 -0.000 0.000 0.305 293 T C 0.350 175.085 174.700 0.060 0.000 0.892 293 T CA -0.485 61.648 62.100 0.056 0.000 0.936 293 T CB 0.422 69.316 68.868 0.043 0.000 1.202 293 T HN 0.650 nan 8.240 nan 0.000 0.621 294 Q N 1.545 121.388 119.800 0.072 0.000 2.373 294 Q HA 0.501 4.841 4.340 -0.000 0.000 0.255 294 Q C -0.286 175.750 176.000 0.060 0.000 0.980 294 Q CA -0.083 55.760 55.803 0.066 0.000 0.882 294 Q CB 1.042 29.826 28.738 0.078 0.000 1.249 294 Q HN 0.176 nan 8.270 nan 0.000 0.438 295 S N 2.592 118.317 115.700 0.041 0.000 2.601 295 S HA 0.434 4.904 4.470 -0.000 0.000 0.312 295 S C -0.436 174.169 174.600 0.010 0.000 1.107 295 S CA -0.813 57.403 58.200 0.028 0.000 1.129 295 S CB -0.225 62.988 63.200 0.022 0.000 0.982 295 S HN 0.529 nan 8.310 nan 0.000 0.469 296 I N 6.781 127.345 120.570 -0.010 0.000 2.347 296 I HA 0.283 4.453 4.170 -0.000 0.000 0.294 296 I C -2.014 174.073 176.117 -0.051 0.000 1.090 296 I CA -2.092 59.184 61.300 -0.040 0.000 1.314 296 I CB 0.657 38.592 38.000 -0.108 0.000 1.423 296 I HN 0.406 nan 8.210 nan 0.000 0.503 297 P HA 0.122 nan 4.420 nan 0.000 0.273 297 P C 0.684 177.949 177.300 -0.059 0.000 1.250 297 P CA -0.217 62.859 63.100 -0.041 0.000 0.793 297 P CB 0.583 32.266 31.700 -0.029 0.000 1.011 298 T N -0.497 114.017 114.554 -0.067 0.000 2.851 298 T HA -0.120 4.230 4.350 -0.000 0.000 0.262 298 T C 1.414 176.063 174.700 -0.085 0.000 1.043 298 T CA 1.322 63.368 62.100 -0.091 0.000 1.140 298 T CB -0.604 68.198 68.868 -0.111 0.000 0.872 298 T HN 0.636 nan 8.240 nan 0.000 0.446 299 E N 1.560 121.721 120.200 -0.065 0.000 2.396 299 E HA -0.181 4.169 4.350 -0.000 0.000 0.200 299 E C 1.413 178.001 176.600 -0.020 0.000 1.023 299 E CA 1.168 57.541 56.400 -0.046 0.000 0.857 299 E CB -0.478 29.203 29.700 -0.031 0.000 0.775 299 E HN 0.489 nan 8.360 nan 0.000 0.525 300 N N 0.294 118.979 118.700 -0.025 0.000 2.416 300 N HA 0.053 4.793 4.740 -0.000 0.000 0.177 300 N C -0.030 175.479 175.510 -0.002 0.000 1.036 300 N CA 0.213 53.257 53.050 -0.010 0.000 0.901 300 N CB 0.321 38.795 38.487 -0.021 0.000 0.976 300 N HN 0.166 nan 8.380 nan 0.000 0.444 301 I N 2.132 122.695 120.570 -0.012 0.000 2.270 301 I HA 0.023 4.193 4.170 -0.000 0.000 0.300 301 I C 1.053 177.267 176.117 0.162 0.000 1.186 301 I CA 0.434 61.755 61.300 0.034 0.000 1.431 301 I CB -0.798 37.204 38.000 0.003 0.000 1.485 301 I HN 0.157 nan 8.210 nan 0.000 0.650 302 T N 1.941 116.583 114.554 0.146 0.000 3.085 302 T HA 0.012 4.361 4.350 -0.000 0.000 0.263 302 T C 0.661 175.495 174.700 0.222 0.000 1.127 302 T CA 0.321 62.562 62.100 0.235 0.000 1.103 302 T CB -0.029 68.910 68.868 0.119 0.000 0.921 302 T HN 0.695 nan 8.240 nan 0.000 0.510 303 K N -0.547 119.836 120.400 -0.029 0.000 2.597 303 K HA 0.524 4.844 4.320 -0.000 0.000 0.282 303 K C -3.703 172.676 176.600 -0.368 0.000 0.975 303 K CA -2.348 53.450 56.287 -0.815 0.000 0.867 303 K CB 0.647 32.142 32.500 -1.676 0.000 1.465 303 K HN -0.282 nan 8.250 nan 0.000 0.417 304 P HA 0.040 nan 4.420 nan 0.000 0.261 304 P C -0.732 176.563 177.300 -0.008 0.000 1.183 304 P CA 0.281 63.352 63.100 -0.048 0.000 0.761 304 P CB 0.244 31.959 31.700 0.025 0.000 0.785 305 I N 3.187 123.798 120.570 0.068 0.000 2.342 305 I HA 0.159 4.329 4.170 -0.000 0.000 0.291 305 I C 1.357 177.521 176.117 0.077 0.000 1.010 305 I CA 0.168 61.502 61.300 0.057 0.000 1.308 305 I CB 1.264 39.292 38.000 0.046 0.000 1.400 305 I HN 0.392 nan 8.210 nan 0.000 0.488 306 T N 2.596 117.183 114.554 0.054 0.000 3.058 306 T HA 0.328 4.678 4.350 -0.000 0.000 0.278 306 T C 0.276 174.992 174.700 0.026 0.000 0.974 306 T CA -0.477 61.648 62.100 0.042 0.000 0.893 306 T CB 0.235 69.107 68.868 0.007 0.000 1.138 306 T HN 0.680 nan 8.240 nan 0.000 0.529 307 R N -0.138 120.386 120.500 0.039 0.000 2.663 307 R HA 0.759 5.099 4.340 -0.000 0.000 0.267 307 R C -1.910 174.406 176.300 0.027 0.000 1.038 307 R CA -1.076 55.037 56.100 0.022 0.000 0.886 307 R CB 1.556 31.849 30.300 -0.013 0.000 1.249 307 R HN 0.004 nan 8.270 nan 0.000 0.463 308 V N 0.665 120.584 119.914 0.008 0.000 2.881 308 V HA 0.640 4.760 4.120 -0.000 0.000 0.316 308 V C -0.457 175.593 176.094 -0.074 0.000 1.070 308 V CA -0.897 61.342 62.300 -0.102 0.000 0.976 308 V CB 1.942 33.748 31.823 -0.029 0.000 1.038 308 V HN 0.783 nan 8.190 nan 0.000 0.446 309 K N 2.444 122.753 120.400 -0.150 0.000 2.652 309 K HA 0.512 4.832 4.320 -0.000 0.000 0.249 309 K C -2.094 174.477 176.600 -0.049 0.000 0.986 309 K CA -0.622 55.623 56.287 -0.070 0.000 0.867 309 K CB 1.635 34.084 32.500 -0.085 0.000 1.201 309 K HN 0.555 nan 8.250 nan 0.000 0.450 310 L N 3.921 125.181 121.223 0.063 0.000 2.265 310 L HA 0.507 4.847 4.340 -0.000 0.000 0.289 310 L C -1.064 175.894 176.870 0.146 0.000 1.033 310 L CA 0.338 55.238 54.840 0.099 0.000 0.814 310 L CB 1.191 43.337 42.059 0.144 0.000 1.203 310 L HN 0.687 nan 8.230 nan 0.000 0.423 311 S N 3.797 119.589 115.700 0.153 0.000 2.632 311 S HA 0.797 5.267 4.470 -0.000 0.000 0.289 311 S C -0.910 173.843 174.600 0.255 0.000 1.115 311 S CA -0.714 57.593 58.200 0.177 0.000 0.889 311 S CB 1.654 64.892 63.200 0.064 0.000 1.116 311 S HN 0.653 nan 8.310 nan 0.000 0.486 312 Y N -0.550 119.741 120.300 -0.015 0.000 2.588 312 Y HA 0.829 5.379 4.550 -0.000 0.000 0.343 312 Y C -1.313 174.465 175.900 -0.203 0.000 1.065 312 Y CA -1.137 56.842 58.100 -0.201 0.000 1.038 312 Y CB 1.494 39.718 38.460 -0.394 0.000 1.297 312 Y HN 0.997 nan 8.280 nan 0.000 0.467 313 K N 3.860 123.933 120.400 -0.544 0.000 2.508 313 K HA 0.712 5.032 4.320 -0.000 0.000 0.260 313 K C -1.408 174.887 176.600 -0.507 0.000 0.949 313 K CA -0.812 55.127 56.287 -0.580 0.000 0.834 313 K CB 2.893 35.197 32.500 -0.328 0.000 1.365 313 K HN 0.912 nan 8.250 nan 0.000 0.437 314 I N -1.774 118.490 120.570 -0.511 0.000 4.030 314 I HA 0.528 4.698 4.170 -0.000 0.000 0.248 314 I C -0.021 175.901 176.117 -0.325 0.000 1.284 314 I CA -0.949 60.044 61.300 -0.513 0.000 1.223 314 I CB 1.196 38.801 38.000 -0.659 0.000 1.446 314 I HN 0.749 nan 8.210 nan 0.000 0.519 315 N N -1.719 116.807 118.700 -0.290 0.000 2.104 315 N HA 0.126 4.866 4.740 -0.000 0.000 0.227 315 N C -0.815 174.618 175.510 -0.129 0.000 1.321 315 N CA 0.172 53.118 53.050 -0.174 0.000 0.877 315 N CB 0.991 39.396 38.487 -0.136 0.000 1.117 315 N HN 0.534 nan 8.380 nan 0.000 0.486 316 Q N 0.175 119.891 119.800 -0.141 0.000 2.359 316 Q HA 0.310 4.650 4.340 -0.000 0.000 0.274 316 Q C 0.000 175.950 176.000 -0.083 0.000 1.074 316 Q CA -0.548 55.201 55.803 -0.089 0.000 0.810 316 Q CB 1.745 30.446 28.738 -0.061 0.000 1.342 316 Q HN 0.079 nan 8.270 nan 0.000 0.427 317 Q N 0.365 120.130 119.800 -0.059 0.000 2.119 317 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 317 Q C 1.397 177.377 176.000 -0.034 0.000 0.972 317 Q CA 1.847 57.621 55.803 -0.048 0.000 0.847 317 Q CB -0.235 28.481 28.738 -0.037 0.000 0.903 317 Q HN 0.877 nan 8.270 nan 0.000 0.433 318 T N -2.621 111.917 114.554 -0.027 0.000 3.439 318 T HA 0.389 4.739 4.350 -0.000 0.000 0.251 318 T C 1.030 175.731 174.700 0.000 0.000 1.108 318 T CA 0.523 62.616 62.100 -0.012 0.000 0.982 318 T CB 0.058 68.920 68.868 -0.010 0.000 1.024 318 T HN 0.206 nan 8.240 nan 0.000 0.573 319 A N 0.222 123.037 122.820 -0.009 0.000 2.263 319 A HA 0.475 4.795 4.320 -0.000 0.000 0.200 319 A C 1.816 179.413 177.584 0.021 0.000 1.428 319 A CA -0.246 51.801 52.037 0.017 0.000 1.050 319 A CB 0.088 19.070 19.000 -0.030 0.000 1.226 319 A HN 0.497 nan 8.150 nan 0.000 0.501 320 I N 0.435 120.997 120.570 -0.013 0.000 2.454 320 I HA -0.149 4.021 4.170 -0.000 0.000 0.254 320 I C 2.155 178.286 176.117 0.023 0.000 1.156 320 I CA 1.583 62.877 61.300 -0.009 0.000 1.433 320 I CB -0.249 37.731 38.000 -0.033 0.000 1.082 320 I HN 0.393 nan 8.210 nan 0.000 0.432 321 G N 0.086 108.902 108.800 0.028 0.000 3.088 321 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.217 321 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.217 321 G C 0.474 175.408 174.900 0.055 0.000 1.159 321 G CA -0.169 44.952 45.100 0.035 0.000 0.760 321 G HN 0.134 nan 8.290 nan 0.000 0.550 322 N N 2.009 120.756 118.700 0.077 0.000 2.555 322 N HA 0.168 4.908 4.740 -0.000 0.000 0.244 322 N C 0.481 176.072 175.510 0.135 0.000 1.114 322 N CA -0.343 52.771 53.050 0.107 0.000 0.963 322 N CB 0.872 39.438 38.487 0.133 0.000 1.276 322 N HN 0.020 nan 8.380 nan 0.000 0.510 323 V N 1.406 121.384 119.914 0.107 0.000 2.475 323 V HA 0.282 4.402 4.120 -0.000 0.000 0.292 323 V C 0.793 176.960 176.094 0.121 0.000 1.003 323 V CA -1.151 61.209 62.300 0.101 0.000 1.120 323 V CB -0.573 31.296 31.823 0.076 0.000 0.937 323 V HN 0.558 nan 8.190 nan 0.000 0.476 324 A N 4.120 127.004 122.820 0.107 0.000 2.253 324 A HA 0.659 4.979 4.320 -0.000 0.000 0.316 324 A C 0.474 178.098 177.584 0.067 0.000 1.327 324 A CA -0.359 51.742 52.037 0.106 0.000 0.917 324 A CB 0.318 19.294 19.000 -0.040 0.000 1.162 324 A HN 0.872 nan 8.150 nan 0.000 0.535 325 T N 3.006 117.623 114.554 0.106 0.000 2.909 325 T HA 0.371 4.721 4.350 -0.000 0.000 0.286 325 T C 1.322 176.078 174.700 0.093 0.000 1.002 325 T CA -0.234 61.909 62.100 0.073 0.000 1.074 325 T CB 0.946 69.849 68.868 0.058 0.000 0.984 325 T HN 0.498 nan 8.240 nan 0.000 0.495 326 L N 1.842 123.097 121.223 0.053 0.000 2.253 326 L HA 0.223 4.563 4.340 -0.000 0.000 0.205 326 L C 2.648 179.533 176.870 0.025 0.000 1.078 326 L CA 0.454 55.325 54.840 0.052 0.000 0.805 326 L CB -0.332 41.733 42.059 0.010 0.000 0.963 326 L HN 0.853 nan 8.230 nan 0.000 0.459 327 G N -0.817 107.989 108.800 0.009 0.000 2.625 327 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.214 327 G HA3 -0.170 3.790 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 0.976 46.072 45.100 -0.008 0.000 0.782 327 G HN 0.246 nan 8.290 nan 0.000 0.538 328 T N 1.491 116.032 114.554 -0.021 0.000 2.624 328 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 328 T C 2.170 176.833 174.700 -0.061 0.000 1.041 328 T CA 1.177 63.250 62.100 -0.044 0.000 1.159 328 T CB -0.137 68.694 68.868 -0.061 0.000 0.863 328 T HN 0.175 nan 8.240 nan 0.000 0.434 329 M N 0.644 120.200 119.600 -0.072 0.000 2.428 329 M HA 0.330 4.810 4.480 -0.000 0.000 0.239 329 M C 1.139 177.403 176.300 -0.060 0.000 1.121 329 M CA 0.250 55.503 55.300 -0.078 0.000 1.019 329 M CB -0.386 32.153 32.600 -0.102 0.000 1.485 329 M HN 0.452 nan 8.290 nan 0.000 0.484 330 G N 1.030 109.801 108.800 -0.049 0.000 2.357 330 G HA2 0.020 3.980 3.960 -0.000 0.000 0.643 330 G HA3 0.020 3.980 3.960 -0.000 0.000 0.643 330 G C -3.276 171.599 174.900 -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 0.399 nan 4.420 nan 0.000 0.264 331 P C 0.159 177.432 177.300 -0.044 0.000 1.183 331 P CA 0.776 63.855 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 2.485 125.278 122.820 -0.044 0.000 2.415 332 A HA 0.484 4.804 4.320 -0.000 0.000 0.309 332 A C 0.238 177.784 177.584 -0.063 0.000 1.356 332 A CA 0.233 52.235 52.037 -0.058 0.000 0.998 332 A CB -0.504 18.465 19.000 -0.052 0.000 1.145 332 A HN 0.397 nan 8.150 nan 0.000 0.545 333 S N 1.878 117.539 115.700 -0.064 0.000 2.543 333 S HA 0.579 5.049 4.470 -0.000 0.000 0.271 333 S C -1.319 173.258 174.600 -0.039 0.000 1.148 333 S CA -0.373 57.794 58.200 -0.056 0.000 0.914 333 S CB 1.335 64.504 63.200 -0.051 0.000 1.096 333 S HN 0.717 nan 8.310 nan 0.000 0.471 334 V N 4.398 124.302 119.914 -0.015 0.000 2.487 334 V HA 0.726 4.846 4.120 -0.000 0.000 0.298 334 V C -0.016 176.134 176.094 0.093 0.000 1.028 334 V CA -0.539 61.789 62.300 0.047 0.000 0.860 334 V CB 1.643 33.510 31.823 0.075 0.000 0.991 334 V HN 0.961 nan 8.190 nan 0.000 0.427 335 S N 4.747 120.508 115.700 0.101 0.000 2.568 335 S HA 0.935 5.405 4.470 -0.000 0.000 0.302 335 S C -0.918 173.811 174.600 0.215 0.000 1.082 335 S CA -0.662 57.563 58.200 0.041 0.000 1.009 335 S CB 1.984 65.164 63.200 -0.033 0.000 1.069 335 S HN 0.670 nan 8.310 nan 0.000 0.500 336 F N -0.855 119.173 119.950 0.130 0.000 2.569 336 F HA 0.818 5.345 4.527 -0.000 0.000 0.312 336 F C -0.369 175.505 175.800 0.122 0.000 1.109 336 F CA -0.962 57.121 58.000 0.139 0.000 0.919 336 F CB 1.715 40.838 39.000 0.205 0.000 1.211 336 F HN 0.634 nan 8.300 nan 0.000 0.446 337 S N 1.810 117.634 115.700 0.207 0.000 2.552 337 S HA 0.709 5.179 4.470 -0.000 0.000 0.314 337 S C -1.175 173.498 174.600 0.121 0.000 1.099 337 S CA -0.409 57.853 58.200 0.104 0.000 1.070 337 S CB 1.050 64.276 63.200 0.043 0.000 0.998 337 S HN 0.736 nan 8.310 nan 0.000 0.474 338 S N 3.475 119.244 115.700 0.114 0.000 2.451 338 S HA 0.658 5.128 4.470 -0.000 0.000 0.301 338 S C 0.637 175.265 174.600 0.046 0.000 1.116 338 S CA -0.745 57.505 58.200 0.084 0.000 1.093 338 S CB 1.412 64.680 63.200 0.112 0.000 1.017 338 S HN 0.991 nan 8.310 nan 0.000 0.482 339 G N 0.966 109.784 108.800 0.029 0.000 2.491 339 G HA2 0.252 4.212 3.960 -0.000 0.000 0.238 339 G HA3 0.252 4.212 3.960 -0.000 0.000 0.238 339 G C 0.386 175.298 174.900 0.019 0.000 1.277 339 G CA -0.356 44.756 45.100 0.021 0.000 0.851 339 G HN 0.997 nan 8.290 nan 0.000 0.573 340 N N -0.156 118.557 118.700 0.022 0.000 2.857 340 N HA -0.282 4.458 4.740 -0.000 0.000 0.242 340 N C 1.735 177.258 175.510 0.022 0.000 0.983 340 N CA 0.877 53.941 53.050 0.023 0.000 0.934 340 N CB -0.941 37.559 38.487 0.021 0.000 1.115 340 N HN 0.729 nan 8.380 nan 0.000 0.593 341 G N 0.789 109.603 108.800 0.023 0.000 2.469 341 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 341 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 341 G C 1.216 176.127 174.900 0.019 0.000 1.150 341 G CA 1.365 46.484 45.100 0.032 0.000 0.763 341 G HN 0.348 nan 8.290 nan 0.000 0.561 342 N N -0.163 118.536 118.700 -0.001 0.000 2.270 342 N HA 0.124 4.864 4.740 -0.000 0.000 0.198 342 N C 0.097 175.604 175.510 -0.004 0.000 1.117 342 N CA -0.134 52.909 53.050 -0.012 0.000 0.845 342 N CB 0.754 39.221 38.487 -0.033 0.000 0.980 342 N HN 0.076 nan 8.380 nan 0.000 0.486 343 V N 3.185 123.104 119.914 0.008 0.000 2.479 343 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 343 V C -1.988 174.111 176.094 0.009 0.000 1.031 343 V CA -1.235 61.070 62.300 0.009 0.000 1.038 343 V CB 0.646 32.480 31.823 0.018 0.000 0.981 343 V HN -0.004 nan 8.190 nan 0.000 0.478 344 P HA 0.253 nan 4.420 nan 0.000 0.263 344 P C 0.946 178.249 177.300 0.003 0.000 1.195 344 P CA 1.293 64.386 63.100 -0.011 0.000 0.762 344 P CB 0.633 32.309 31.700 -0.039 0.000 0.799 345 G N 1.483 110.300 108.800 0.030 0.000 2.307 345 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.210 345 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.210 345 G C 0.950 175.914 174.900 0.107 0.000 1.005 345 G CA 0.145 45.282 45.100 0.061 0.000 0.634 345 G HN 0.367 nan 8.290 nan 0.000 0.496 346 V N 0.814 120.777 119.914 0.081 0.000 2.323 346 V HA 0.199 4.319 4.120 -0.000 0.000 0.244 346 V C 2.468 178.630 176.094 0.113 0.000 1.041 346 V CA 2.235 64.580 62.300 0.074 0.000 1.025 346 V CB -0.173 31.674 31.823 0.040 0.000 0.656 346 V HN 0.394 nan 8.190 nan 0.000 0.451 347 L N -1.630 119.677 121.223 0.139 0.000 2.803 347 L HA 0.330 4.670 4.340 -0.000 0.000 0.246 347 L C 0.975 177.976 176.870 0.218 0.000 1.100 347 L CA 0.056 55.020 54.840 0.207 0.000 0.919 347 L CB 0.644 42.804 42.059 0.168 0.000 1.285 347 L HN 0.203 nan 8.230 nan 0.000 0.522 348 R N 1.604 122.187 120.500 0.139 0.000 2.621 348 R HA 0.445 4.785 4.340 -0.000 0.000 0.284 348 R C -3.023 173.307 176.300 0.050 0.000 0.998 348 R CA -1.412 54.736 56.100 0.080 0.000 0.895 348 R CB 2.979 33.292 30.300 0.022 0.000 1.195 348 R HN -0.268 nan 8.270 nan 0.000 0.450 349 P HA 0.396 nan 4.420 nan 0.000 0.286 349 P C -0.595 176.750 177.300 0.075 0.000 1.292 349 P CA -0.729 62.379 63.100 0.014 0.000 0.842 349 P CB 1.414 33.087 31.700 -0.045 0.000 1.207 350 I N -3.534 117.081 120.570 0.075 0.000 2.910 350 I HA 0.682 4.852 4.170 -0.000 0.000 0.310 350 I C -0.951 175.161 176.117 -0.008 0.000 1.043 350 I CA -0.763 60.547 61.300 0.016 0.000 1.053 350 I CB 2.263 40.259 38.000 -0.006 0.000 1.242 350 I HN 0.047 nan 8.210 nan 0.000 0.452 351 T N 5.210 119.702 114.554 -0.104 0.000 2.840 351 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 351 T C -0.368 174.244 174.700 -0.147 0.000 0.991 351 T CA -0.422 61.619 62.100 -0.098 0.000 0.964 351 T CB 1.218 70.018 68.868 -0.114 0.000 0.954 351 T HN 0.373 nan 8.240 nan 0.000 0.438 352 L N 3.327 124.492 121.223 -0.097 0.000 2.289 352 L HA 0.707 5.047 4.340 -0.000 0.000 0.285 352 L C -0.523 176.302 176.870 -0.074 0.000 1.049 352 L CA -1.044 53.735 54.840 -0.102 0.000 0.804 352 L CB 1.460 43.457 42.059 -0.103 0.000 1.195 352 L HN 0.309 nan 8.230 nan 0.000 0.428 353 V N 2.794 122.683 119.914 -0.042 0.000 2.409 353 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 353 V C 0.153 176.306 176.094 0.099 0.000 1.017 353 V CA -0.505 61.804 62.300 0.016 0.000 0.841 353 V CB 1.540 33.379 31.823 0.027 0.000 1.003 353 V HN 0.859 nan 8.190 nan 0.000 0.426 354 A N 5.395 128.267 122.820 0.087 0.000 2.301 354 A HA 0.876 5.196 4.320 -0.000 0.000 0.312 354 A C -0.862 176.940 177.584 0.363 0.000 1.182 354 A CA -0.426 51.717 52.037 0.177 0.000 0.826 354 A CB 0.664 19.749 19.000 0.141 0.000 1.134 354 A HN 1.047 nan 8.150 nan 0.000 0.501 355 Y N 0.248 120.735 120.300 0.311 0.000 2.409 355 Y HA 0.752 5.302 4.550 -0.000 0.000 0.343 355 Y C -0.329 175.672 175.900 0.168 0.000 0.973 355 Y CA -0.907 57.343 58.100 0.251 0.000 1.064 355 Y CB 1.270 39.828 38.460 0.164 0.000 1.207 355 Y HN 0.858 nan 8.280 nan 0.000 0.452 356 E N 1.548 121.804 120.200 0.093 0.000 2.433 356 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 356 E C -1.204 175.348 176.600 -0.079 0.000 0.976 356 E CA -1.403 54.920 56.400 -0.127 0.000 0.793 356 E CB 1.703 31.108 29.700 -0.492 0.000 1.311 356 E HN 0.630 nan 8.360 nan 0.000 0.460 357 K N 0.926 121.278 120.400 -0.080 0.000 3.096 357 K HA -0.182 4.138 4.320 -0.000 0.000 0.266 357 K C -0.520 176.089 176.600 0.016 0.000 1.043 357 K CA 0.911 57.169 56.287 -0.049 0.000 0.758 357 K CB -1.593 30.852 32.500 -0.093 0.000 1.260 357 K HN 0.618 nan 8.250 nan 0.000 0.481 358 M N 0.444 120.090 119.600 0.078 0.000 2.367 358 M HA 0.112 4.592 4.480 -0.000 0.000 0.339 358 M C 0.606 176.942 176.300 0.060 0.000 1.177 358 M CA -0.271 55.078 55.300 0.083 0.000 1.068 358 M CB 1.522 34.200 32.600 0.131 0.000 1.602 358 M HN -0.026 nan 8.290 nan 0.000 0.457 359 T N 4.305 118.881 114.554 0.037 0.000 2.829 359 T HA 0.139 4.489 4.350 -0.000 0.000 0.293 359 T C -2.324 172.399 174.700 0.038 0.000 0.970 359 T CA -0.697 61.420 62.100 0.029 0.000 1.168 359 T CB -0.237 68.642 68.868 0.018 0.000 0.911 359 T HN 0.328 nan 8.240 nan 0.000 0.535 360 P HA 0.112 nan 4.420 nan 0.000 0.267 360 P C 0.822 178.143 177.300 0.035 0.000 1.201 360 P CA -0.022 63.106 63.100 0.048 0.000 0.775 360 P CB 0.261 31.985 31.700 0.040 0.000 0.854 361 L N -2.049 119.197 121.223 0.038 0.000 4.884 361 L HA -0.265 4.075 4.340 -0.000 0.000 0.430 361 L C 0.712 177.592 176.870 0.017 0.000 1.087 361 L CA 0.723 55.579 54.840 0.027 0.000 1.033 361 L CB -2.391 39.681 42.059 0.021 0.000 2.030 361 L HN 0.535 nan 8.230 nan 0.000 0.762 362 S N 0.723 116.431 115.700 0.014 0.000 2.681 362 S HA 0.797 5.267 4.470 -0.000 0.000 0.270 362 S C 0.024 174.613 174.600 -0.019 0.000 1.209 362 S CA -0.668 57.531 58.200 -0.001 0.000 0.988 362 S CB 2.240 65.438 63.200 -0.003 0.000 1.006 362 S HN 0.330 nan 8.310 nan 0.000 0.558 363 I N -0.560 119.991 120.570 -0.032 0.000 2.406 363 I HA 0.575 4.745 4.170 -0.000 0.000 0.290 363 I C -1.072 174.992 176.117 -0.087 0.000 0.999 363 I CA -1.161 60.108 61.300 -0.052 0.000 1.124 363 I CB 1.361 39.344 38.000 -0.029 0.000 1.289 363 I HN 0.523 nan 8.210 nan 0.000 0.441 364 L N 5.839 126.970 121.223 -0.153 0.000 2.270 364 L HA 0.399 4.739 4.340 -0.000 0.000 0.286 364 L C 0.242 177.032 176.870 -0.134 0.000 1.059 364 L CA 0.432 55.152 54.840 -0.199 0.000 0.839 364 L CB 1.096 42.907 42.059 -0.413 0.000 1.221 364 L HN 0.811 nan 8.230 nan 0.000 0.431 365 T N 4.512 119.026 114.554 -0.067 0.000 2.780 365 T HA 0.513 4.863 4.350 -0.000 0.000 0.294 365 T C -0.602 174.103 174.700 0.009 0.000 0.949 365 T CA -0.329 61.760 62.100 -0.018 0.000 1.074 365 T CB 0.329 69.195 68.868 -0.004 0.000 0.910 365 T HN 0.366 nan 8.240 nan 0.000 0.501 366 V N 4.892 124.839 119.914 0.056 0.000 2.378 366 V HA 0.734 4.854 4.120 -0.000 0.000 0.288 366 V C 0.158 176.330 176.094 0.129 0.000 1.016 366 V CA -0.933 61.433 62.300 0.111 0.000 0.840 366 V CB 1.215 33.132 31.823 0.157 0.000 0.994 366 V HN 1.095 nan 8.190 nan 0.000 0.431 367 A N 3.917 126.793 122.820 0.095 0.000 2.303 367 A HA 0.891 5.211 4.320 -0.000 0.000 0.320 367 A C 0.222 177.828 177.584 0.037 0.000 1.192 367 A CA -0.145 51.922 52.037 0.050 0.000 0.821 367 A CB 1.276 20.289 19.000 0.022 0.000 1.188 367 A HN 0.997 nan 8.150 nan 0.000 0.492 368 G N 0.235 109.035 108.800 -0.000 0.000 2.453 368 G HA2 0.599 4.559 3.960 -0.000 0.000 0.323 368 G HA3 0.599 4.559 3.960 -0.000 0.000 0.323 368 G C -1.210 173.627 174.900 -0.104 0.000 1.198 368 G CA -0.567 44.473 45.100 -0.101 0.000 0.959 368 G HN 0.985 nan 8.290 nan 0.000 0.482 369 V N 0.602 120.420 119.914 -0.160 0.000 2.623 369 V HA 0.649 4.769 4.120 -0.000 0.000 0.304 369 V C -0.385 175.622 176.094 -0.145 0.000 1.054 369 V CA -0.854 61.383 62.300 -0.104 0.000 0.882 369 V CB 1.704 33.483 31.823 -0.073 0.000 1.002 369 V HN 0.830 nan 8.190 nan 0.000 0.424 370 S N 3.957 119.599 115.700 -0.097 0.000 2.526 370 S HA 0.626 5.096 4.470 -0.000 0.000 0.293 370 S C -0.907 173.576 174.600 -0.195 0.000 1.092 370 S CA -0.936 57.141 58.200 -0.205 0.000 0.980 370 S CB 1.693 64.776 63.200 -0.194 0.000 1.048 370 S HN 0.730 nan 8.310 nan 0.000 0.483 371 N N 1.507 120.013 118.700 -0.324 0.000 2.354 371 N HA 0.476 5.216 4.740 -0.000 0.000 0.287 371 N C -1.635 173.691 175.510 -0.307 0.000 1.016 371 N CA -0.288 52.658 53.050 -0.173 0.000 0.871 371 N CB 1.472 39.917 38.487 -0.070 0.000 1.299 371 N HN 0.521 nan 8.380 nan 0.000 0.482 372 Y N 0.029 120.307 120.300 -0.037 0.000 2.587 372 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 372 Y C 0.516 176.391 175.900 -0.043 0.000 1.065 372 Y CA -0.844 57.220 58.100 -0.060 0.000 1.126 372 Y CB 1.607 40.001 38.460 -0.110 0.000 1.279 372 Y HN 0.253 nan 8.280 nan 0.000 0.489 373 E N 2.247 122.512 120.200 0.108 0.000 2.133 373 E HA 0.527 4.877 4.350 -0.000 0.000 0.274 373 E C -1.344 175.376 176.600 0.201 0.000 0.930 373 E CA -0.362 56.094 56.400 0.094 0.000 0.770 373 E CB 1.322 30.922 29.700 -0.167 0.000 1.104 373 E HN 0.433 nan 8.360 nan 0.000 0.403 374 L N 3.383 124.715 121.223 0.181 0.000 2.323 374 L HA 0.602 4.942 4.340 -0.000 0.000 0.265 374 L C -0.359 176.663 176.870 0.252 0.000 1.012 374 L CA -1.040 53.853 54.840 0.088 0.000 0.820 374 L CB 1.873 43.600 42.059 -0.555 0.000 1.334 374 L HN 0.430 nan 8.230 nan 0.000 0.427 375 I N 2.530 123.291 120.570 0.319 0.000 2.382 375 I HA 0.300 4.470 4.170 -0.000 0.000 0.285 375 I C -2.306 174.050 176.117 0.399 0.000 1.007 375 I CA -1.955 59.521 61.300 0.295 0.000 1.142 375 I CB 1.863 39.983 38.000 0.200 0.000 1.289 375 I HN 0.187 nan 8.210 nan 0.000 0.453 376 P HA -0.014 nan 4.420 nan 0.000 0.266 376 P C -0.787 176.529 177.300 0.027 0.000 1.195 376 P CA -0.100 63.094 63.100 0.156 0.000 0.768 376 P CB 0.281 32.024 31.700 0.072 0.000 0.838 377 N N 3.926 122.559 118.700 -0.111 0.000 2.482 377 N HA 0.106 4.846 4.740 -0.000 0.000 0.260 377 N C -1.514 173.955 175.510 -0.067 0.000 1.236 377 N CA -1.255 51.749 53.050 -0.076 0.000 0.938 377 N CB -0.257 38.158 38.487 -0.121 0.000 1.128 377 N HN 0.230 nan 8.380 nan 0.000 0.448 378 P HA -0.245 nan 4.420 nan 0.000 0.218 378 P C 0.652 177.926 177.300 -0.045 0.000 1.146 378 P CA 1.361 64.443 63.100 -0.030 0.000 0.820 378 P CB 0.217 31.904 31.700 -0.022 0.000 0.778 379 E N -0.145 120.017 120.200 -0.063 0.000 2.046 379 E HA -0.047 4.303 4.350 -0.000 0.000 0.190 379 E C 2.212 178.766 176.600 -0.076 0.000 0.982 379 E CA 0.706 57.066 56.400 -0.067 0.000 0.800 379 E CB -0.675 28.980 29.700 -0.075 0.000 0.756 379 E HN 0.304 nan 8.360 nan 0.000 0.449 380 L N 0.676 121.833 121.223 -0.110 0.000 2.291 380 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 380 L C 2.393 179.224 176.870 -0.065 0.000 1.120 380 L CA 0.225 54.997 54.840 -0.114 0.000 0.799 380 L CB -0.115 41.817 42.059 -0.212 0.000 0.925 380 L HN 0.125 nan 8.230 nan 0.000 0.446 381 L N -0.539 120.654 121.223 -0.050 0.000 2.201 381 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 381 L C 2.380 179.234 176.870 -0.026 0.000 1.105 381 L CA 1.133 55.956 54.840 -0.027 0.000 0.775 381 L CB -0.381 41.666 42.059 -0.020 0.000 0.913 381 L HN 0.256 nan 8.230 nan 0.000 0.440 382 K N -0.148 120.234 120.400 -0.031 0.000 2.211 382 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 382 K C 1.278 177.864 176.600 -0.023 0.000 1.047 382 K CA 1.094 57.365 56.287 -0.026 0.000 0.935 382 K CB 0.015 32.498 32.500 -0.028 0.000 0.728 382 K HN 0.396 nan 8.250 nan 0.000 0.452 383 N N -0.834 117.852 118.700 -0.024 0.000 2.211 383 N HA 0.073 4.813 4.740 -0.000 0.000 0.216 383 N C -0.263 175.240 175.510 -0.012 0.000 1.240 383 N CA -0.004 53.035 53.050 -0.018 0.000 0.895 383 N CB 0.785 39.260 38.487 -0.019 0.000 1.102 383 N HN 0.065 nan 8.380 nan 0.000 0.498 384 M N 2.100 121.694 119.600 -0.010 0.000 2.180 384 M HA 0.277 4.757 4.480 -0.000 0.000 0.350 384 M C -0.731 175.569 176.300 -0.001 0.000 1.125 384 M CA -0.487 54.816 55.300 0.005 0.000 1.031 384 M CB 1.633 34.248 32.600 0.025 0.000 1.623 384 M HN -0.318 nan 8.290 nan 0.000 0.451 385 V N 3.481 123.392 119.914 -0.005 0.000 2.614 385 V HA 0.326 4.446 4.120 -0.000 0.000 0.291 385 V C 0.435 176.508 176.094 -0.035 0.000 1.049 385 V CA -0.519 61.766 62.300 -0.025 0.000 1.038 385 V CB 0.701 32.508 31.823 -0.027 0.000 0.980 385 V HN 0.901 nan 8.190 nan 0.000 0.481 386 T N 3.242 117.755 114.554 -0.068 0.000 2.855 386 T HA 0.791 5.141 4.350 -0.000 0.000 0.281 386 T C -0.489 174.101 174.700 -0.184 0.000 1.007 386 T CA -0.980 61.055 62.100 -0.107 0.000 1.009 386 T CB 1.544 70.352 68.868 -0.100 0.000 0.983 386 T HN 0.684 nan 8.240 nan 0.000 0.455 387 R N 1.201 121.555 120.500 -0.243 0.000 2.744 387 R HA 0.426 4.766 4.340 -0.000 0.000 0.279 387 R C -0.962 175.165 176.300 -0.287 0.000 0.977 387 R CA -0.945 55.004 56.100 -0.252 0.000 0.906 387 R CB 1.839 32.042 30.300 -0.162 0.000 1.197 387 R HN 0.660 nan 8.270 nan 0.000 0.463 388 Y N 0.296 120.551 120.300 -0.074 0.000 2.457 388 Y HA 0.110 4.660 4.550 -0.000 0.000 0.341 388 Y C 1.703 177.601 175.900 -0.004 0.000 1.240 388 Y CA 0.031 58.128 58.100 -0.005 0.000 1.437 388 Y CB 0.627 39.102 38.460 0.024 0.000 1.328 388 Y HN 0.730 nan 8.280 nan 0.000 0.588 389 G N 2.658 111.655 108.800 0.329 0.000 2.559 389 G HA2 0.023 3.983 3.960 -0.000 0.000 0.235 389 G HA3 0.023 3.983 3.960 -0.000 0.000 0.235 389 G C -0.551 174.457 174.900 0.180 0.000 1.266 389 G CA -0.689 44.572 45.100 0.268 0.000 0.847 389 G HN 0.573 nan 8.290 nan 0.000 0.583 390 K N -0.208 120.275 120.400 0.139 0.000 2.518 390 K HA -0.079 4.241 4.320 -0.000 0.000 0.276 390 K C -0.395 176.302 176.600 0.160 0.000 0.974 390 K CA 0.127 56.490 56.287 0.128 0.000 0.986 390 K CB 0.425 32.980 32.500 0.092 0.000 0.901 390 K HN 0.494 nan 8.250 nan 0.000 0.497 391 Y N 2.775 123.092 120.300 0.028 0.000 2.531 391 Y HA 0.006 4.556 4.550 -0.000 0.000 0.347 391 Y C -0.490 175.413 175.900 0.005 0.000 1.024 391 Y CA -0.402 57.705 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 0.420 nan 8.280 nan 0.000 0.527 392 D N 8.497 128.697 120.400 -0.333 0.000 2.405 392 D HA 0.313 4.953 4.640 -0.000 0.000 0.264 392 D C -2.183 173.894 176.300 -0.373 0.000 1.240 392 D CA -1.961 51.840 54.000 -0.331 0.000 0.893 392 D CB 1.309 42.030 40.800 -0.131 0.000 1.198 392 D HN 0.299 nan 8.370 nan 0.000 0.514 393 P HA -0.033 nan 4.420 nan 0.000 0.216 393 P C 0.868 178.064 177.300 -0.174 0.000 1.153 393 P CA 0.826 63.720 63.100 -0.344 0.000 0.848 393 P CB 0.568 32.049 31.700 -0.366 0.000 0.787 394 E N -1.258 118.849 120.200 -0.154 0.000 2.472 394 E HA 0.131 4.481 4.350 -0.000 0.000 0.196 394 E C 2.051 178.639 176.600 -0.021 0.000 1.033 394 E CA 0.385 56.743 56.400 -0.070 0.000 0.886 394 E CB -0.728 28.934 29.700 -0.064 0.000 0.944 394 E HN 0.179 nan 8.360 nan 0.000 0.492 395 G N 1.762 110.534 108.800 -0.047 0.000 2.491 395 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 395 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 395 G C 1.557 176.510 174.900 0.090 0.000 1.180 395 G CA 0.837 45.960 45.100 0.039 0.000 0.774 395 G HN 0.270 nan 8.290 nan 0.000 0.562 396 L N 0.914 122.104 121.223 -0.055 0.000 2.056 396 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 396 L C 2.416 179.217 176.870 -0.116 0.000 1.078 396 L CA 1.643 56.378 54.840 -0.176 0.000 0.749 396 L CB -0.578 41.281 42.059 -0.335 0.000 0.901 396 L HN 0.083 nan 8.230 nan 0.000 0.433 397 N N -1.344 117.334 118.700 -0.036 0.000 2.104 397 N HA -0.269 4.471 4.740 -0.000 0.000 0.190 397 N C 1.781 177.349 175.510 0.098 0.000 1.024 397 N CA 1.547 54.607 53.050 0.018 0.000 0.853 397 N CB -0.608 37.899 38.487 0.034 0.000 1.008 397 N HN 0.425 nan 8.380 nan 0.000 0.424 398 Y N 1.454 121.757 120.300 0.005 0.000 2.128 398 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 398 Y C 2.262 178.197 175.900 0.059 0.000 1.154 398 Y CA 1.537 59.663 58.100 0.043 0.000 1.149 398 Y CB -0.730 37.760 38.460 0.050 0.000 0.976 398 Y HN 0.091 nan 8.280 nan 0.000 0.505 399 A N 0.139 122.990 122.820 0.052 0.000 1.877 399 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 399 A C 2.260 179.870 177.584 0.043 0.000 1.186 399 A CA 1.911 53.944 52.037 -0.006 0.000 0.620 399 A CB -0.600 18.456 19.000 0.092 0.000 0.822 399 A HN 0.494 nan 8.150 nan 0.000 0.443 400 K N -1.046 119.385 120.400 0.053 0.000 2.103 400 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 400 K C 2.123 178.735 176.600 0.021 0.000 1.048 400 K CA 1.632 57.979 56.287 0.100 0.000 0.930 400 K CB -0.254 32.281 32.500 0.059 0.000 0.716 400 K HN 0.623 nan 8.250 nan 0.000 0.444 401 M N 0.641 120.234 119.600 -0.012 0.000 2.236 401 M HA -0.108 4.372 4.480 -0.000 0.000 0.266 401 M C 1.632 177.916 176.300 -0.027 0.000 1.070 401 M CA 1.295 56.582 55.300 -0.022 0.000 1.137 401 M CB 0.114 32.744 32.600 0.050 0.000 1.378 401 M HN 0.009 nan 8.290 nan 0.000 0.426 402 I N 1.164 121.681 120.570 -0.089 0.000 2.286 402 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 402 I C 2.350 178.462 176.117 -0.008 0.000 1.104 402 I CA 1.192 62.462 61.300 -0.051 0.000 1.397 402 I CB -1.505 36.406 38.000 -0.149 0.000 1.072 402 I HN 0.359 nan 8.210 nan 0.000 0.417 403 L N 0.086 121.297 121.223 -0.021 0.000 2.191 403 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 403 L C 2.711 179.552 176.870 -0.047 0.000 1.103 403 L CA 1.162 55.995 54.840 -0.011 0.000 0.769 403 L CB -0.574 41.498 42.059 0.023 0.000 0.908 403 L HN 0.271 nan 8.230 nan 0.000 0.438 404 S N -0.383 115.253 115.700 -0.105 0.000 2.343 404 S HA -0.183 4.287 4.470 -0.000 0.000 0.219 404 S C 1.574 175.997 174.600 -0.295 0.000 1.033 404 S CA 0.950 59.003 58.200 -0.246 0.000 1.014 404 S CB -0.260 62.693 63.200 -0.411 0.000 0.915 404 S HN 0.486 nan 8.310 nan 0.000 0.435 405 H N 1.299 120.370 119.070 0.002 0.000 2.704 405 H HA 0.245 4.801 4.556 -0.000 0.000 0.315 405 H C 1.733 177.063 175.328 0.003 0.000 1.117 405 H CA -0.035 56.014 56.048 0.003 0.000 1.129 405 H CB -0.271 29.495 29.762 0.007 0.000 1.439 405 H HN 0.418 nan 8.280 nan 0.000 0.528 406 R N 1.360 121.889 120.500 0.047 0.000 2.152 406 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 406 R C 0.835 177.146 176.300 0.018 0.000 1.117 406 R CA 1.158 57.276 56.100 0.030 0.000 0.981 406 R CB 0.337 30.632 30.300 -0.008 0.000 0.870 406 R HN 0.475 nan 8.270 nan 0.000 0.451 407 E N -0.211 120.001 120.200 0.020 0.000 2.166 407 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 407 E C 1.734 178.346 176.600 0.020 0.000 0.967 407 E CA 0.300 56.702 56.400 0.004 0.000 0.840 407 E CB -0.003 29.696 29.700 -0.002 0.000 0.795 407 E HN 0.433 nan 8.360 nan 0.000 0.470 408 E N 1.353 121.585 120.200 0.053 0.000 2.012 408 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 408 E C 0.972 177.594 176.600 0.037 0.000 1.007 408 E CA 0.608 57.036 56.400 0.047 0.000 0.816 408 E CB 0.003 29.741 29.700 0.064 0.000 0.762 408 E HN 0.025 nan 8.360 nan 0.000 0.451 409 L N 0.426 121.684 121.223 0.058 0.000 2.367 409 L HA 0.019 4.359 4.340 -0.000 0.000 0.215 409 L C 0.524 177.420 176.870 0.044 0.000 1.197 409 L CA 0.138 55.016 54.840 0.064 0.000 0.836 409 L CB -0.001 42.119 42.059 0.103 0.000 1.242 409 L HN 0.065 nan 8.230 nan 0.000 0.553 410 D N -0.048 120.386 120.400 0.057 0.000 2.749 410 D HA 0.337 4.977 4.640 -0.000 0.000 0.338 410 D C -0.844 175.413 176.300 -0.072 0.000 1.236 410 D CA -0.363 53.623 54.000 -0.024 0.000 0.845 410 D CB 0.070 40.852 40.800 -0.031 0.000 1.080 410 D HN 0.119 nan 8.370 nan 0.000 0.497 411 I N 1.639 122.204 120.570 -0.008 0.000 2.416 411 I HA 0.274 4.444 4.170 -0.000 0.000 0.288 411 I C 0.768 176.766 176.117 -0.198 0.000 1.051 411 I CA 0.125 61.450 61.300 0.042 0.000 1.375 411 I CB 0.663 38.736 38.000 0.123 0.000 1.407 411 I HN -0.028 nan 8.210 nan 0.000 0.516 412 R N 2.845 123.077 120.500 -0.448 0.000 2.803 412 R HA 0.473 4.813 4.340 -0.000 0.000 0.276 412 R C 0.816 176.990 176.300 -0.209 0.000 0.978 412 R CA -0.446 55.256 56.100 -0.664 0.000 0.939 412 R CB 1.657 31.029 30.300 -1.547 0.000 1.179 412 R HN 0.702 nan 8.270 nan 0.000 0.472 413 T N -2.768 111.700 114.554 -0.144 0.000 3.051 413 T HA 0.130 4.480 4.350 -0.000 0.000 0.255 413 T C 0.583 175.312 174.700 0.049 0.000 1.085 413 T CA 0.229 62.343 62.100 0.024 0.000 1.109 413 T CB 0.348 69.213 68.868 -0.004 0.000 0.921 413 T HN 0.175 nan 8.240 nan 0.000 0.488 414 V N 1.722 121.575 119.914 -0.102 0.000 2.443 414 V HA 0.539 4.659 4.120 -0.000 0.000 0.293 414 V C -1.443 174.590 176.094 -0.102 0.000 1.021 414 V CA -1.401 60.886 62.300 -0.021 0.000 0.848 414 V CB 1.063 32.862 31.823 -0.040 0.000 0.998 414 V HN 0.451 nan 8.190 nan 0.000 0.424 415 W N 2.910 124.210 121.300 -0.001 0.000 2.719 415 W HA 0.664 5.324 4.660 -0.000 0.000 0.352 415 W C 0.366 176.912 176.519 0.044 0.000 1.085 415 W CA -0.972 56.398 57.345 0.041 0.000 1.187 415 W CB 1.178 30.688 29.460 0.083 0.000 1.417 415 W HN 0.302 nan 8.180 nan 0.000 0.557 416 R N 1.446 122.133 120.500 0.312 0.000 2.248 416 R HA 0.141 4.481 4.340 -0.000 0.000 0.328 416 R C 1.000 177.459 176.300 0.265 0.000 1.067 416 R CA 0.005 56.240 56.100 0.224 0.000 0.924 416 R CB 0.598 30.998 30.300 0.166 0.000 1.013 416 R HN 0.552 nan 8.270 nan 0.000 0.454 417 T N 2.242 116.916 114.554 0.200 0.000 2.680 417 T HA -0.246 4.103 4.350 -0.000 0.000 0.268 417 T C 1.744 176.553 174.700 0.183 0.000 1.033 417 T CA 2.049 64.259 62.100 0.183 0.000 1.152 417 T CB -0.081 68.859 68.868 0.119 0.000 0.859 417 T HN 0.705 nan 8.240 nan 0.000 0.452 418 E N 1.499 121.785 120.200 0.143 0.000 2.204 418 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 418 E C 1.718 178.390 176.600 0.120 0.000 0.990 418 E CA 1.301 57.767 56.400 0.109 0.000 0.821 418 E CB -0.240 29.512 29.700 0.086 0.000 0.750 418 E HN 0.612 nan 8.360 nan 0.000 0.477 419 E N -0.136 120.175 120.200 0.185 0.000 2.060 419 E HA -0.120 4.230 4.350 -0.000 0.000 0.189 419 E C 1.948 178.677 176.600 0.215 0.000 0.974 419 E CA 0.788 57.321 56.400 0.221 0.000 0.808 419 E CB -0.365 29.517 29.700 0.305 0.000 0.768 419 E HN 0.284 nan 8.360 nan 0.000 0.453 420 Y N 2.554 122.917 120.300 0.105 0.000 2.193 420 Y HA -0.291 4.259 4.550 -0.000 0.000 0.285 420 Y C 1.958 177.708 175.900 -0.250 0.000 1.166 420 Y CA 1.581 59.471 58.100 -0.349 0.000 1.181 420 Y CB 0.088 38.210 38.460 -0.563 0.000 0.976 420 Y HN -0.165 nan 8.280 nan 0.000 0.520 421 K N 0.418 120.732 120.400 -0.143 0.000 2.009 421 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 421 K C 2.145 178.629 176.600 -0.193 0.000 1.049 421 K CA 1.896 58.070 56.287 -0.187 0.000 0.929 421 K CB -0.530 31.956 32.500 -0.024 0.000 0.714 421 K HN 0.567 nan 8.250 nan 0.000 0.440 422 E N 1.215 121.360 120.200 -0.091 0.000 2.016 422 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 422 E C 1.618 178.174 176.600 -0.074 0.000 0.985 422 E CA 0.755 57.119 56.400 -0.060 0.000 0.802 422 E CB 0.086 29.782 29.700 -0.006 0.000 0.762 422 E HN 0.200 nan 8.360 nan 0.000 0.448 423 R N 0.097 120.576 120.500 -0.036 0.000 2.369 423 R HA -0.000 4.340 4.340 -0.000 0.000 0.200 423 R C 1.673 177.957 176.300 -0.027 0.000 1.046 423 R CA 0.676 56.786 56.100 0.018 0.000 1.057 423 R CB -0.041 30.362 30.300 0.172 0.000 0.888 423 R HN 0.119 nan 8.270 nan 0.000 0.474 424 T N 0.416 114.867 114.554 -0.171 0.000 3.033 424 T HA 0.062 4.412 4.350 -0.000 0.000 0.248 424 T C 1.394 176.074 174.700 -0.033 0.000 1.040 424 T CA 0.300 62.294 62.100 -0.177 0.000 1.133 424 T CB 0.235 68.712 68.868 -0.651 0.000 0.895 424 T HN 0.207 nan 8.240 nan 0.000 0.465 425 R N 1.075 121.517 120.500 -0.098 0.000 2.357 425 R HA 0.075 4.415 4.340 -0.000 0.000 0.202 425 R C 1.718 177.973 176.300 -0.075 0.000 1.047 425 R CA 0.175 56.237 56.100 -0.063 0.000 1.034 425 R CB -0.323 29.936 30.300 -0.069 0.000 0.875 425 R HN 0.226 nan 8.270 nan 0.000 0.473 426 V N 0.079 119.903 119.914 -0.150 0.000 2.970 426 V HA -0.130 3.990 4.120 -0.000 0.000 0.260 426 V C 0.761 176.605 176.094 -0.416 0.000 1.100 426 V CA 1.344 63.459 62.300 -0.307 0.000 1.122 426 V CB -0.277 31.279 31.823 -0.444 0.000 0.721 426 V HN 0.224 nan 8.190 nan 0.000 0.483 427 F N 0.586 120.526 119.950 -0.016 0.000 2.819 427 F HA 0.388 4.915 4.527 -0.000 0.000 0.294 427 F C 0.768 176.561 175.800 -0.011 0.000 1.166 427 F CA -0.558 57.446 58.000 0.006 0.000 1.374 427 F CB -0.810 38.195 39.000 0.008 0.000 0.956 427 F HN 0.114 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 0.050 0.000 1.341 428 N HN 0.000 nan 8.380 nan 0.000 0.667