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 1hpl_1_B DATA FIRST_RESID 1 DATA SEQUENCE NEVcYERLGc FSDDSPWAGI VERPLKILPS PEKVNTRFLL YTNENPDNFQ DATA SEQUENCE EIVADPSTIQ SSNFNTGRKT RFIIHGFIDK GEESWLSTMc QNMFKVESVN DATA SEQUENCE cICVDWKSGS RTAYSQASQN VRIVGAEVAY LVGVLQSSFD YSPSNVHIIG DATA SEQUENCE HSLGSHAAGE AGRRTNGAVG RITGLDPAEP CFQGTPELVR LDPSDAQFVD DATA SEQUENCE VIHTDIAPFI PNLGFGMSQT AGHLDFFPNG GKEMPGcQKN VLSQIVDIDG DATA SEQUENCE IWQGTRDFAA cNHLRSYKYY TDSILNPDGF AGFScASYSD FTANKcFPcS DATA SEQUENCE SEGcPQMGHY ADRFPGRTKG VGQLFYLNTG DASNFARWRY RVDVTLSGKK DATA SEQUENCE VTGHVLVSLF GNKGNSRQYE IFQGTLKPDN TYSNEFDSDV EVGDLEKVKF DATA SEQUENCE IWYNXNVINL TLPKVGASKI TVERNDGSVF NFcSEETVRE DVLLTLTAc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.502 175.510 -0.013 0.000 1.280 1 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 1 N CB 0.000 38.487 38.487 0.000 0.000 1.341 2 E N 1.463 121.646 120.200 -0.028 0.000 2.246 2 E HA 0.556 4.906 4.350 -0.000 0.000 0.266 2 E C -1.407 175.149 176.600 -0.074 0.000 0.880 2 E CA -0.702 55.671 56.400 -0.045 0.000 0.762 2 E CB 1.882 31.552 29.700 -0.049 0.000 1.180 2 E HN -0.036 nan 8.360 nan 0.000 0.416 3 V N 1.089 120.945 119.914 -0.097 0.000 2.769 3 V HA 0.664 4.784 4.120 -0.000 0.000 0.312 3 V C -0.368 175.555 176.094 -0.285 0.000 1.061 3 V CA -0.955 61.214 62.300 -0.220 0.000 0.931 3 V CB 1.378 32.991 31.823 -0.350 0.000 1.010 3 V HN 0.762 nan 8.190 nan 0.000 0.433 4 c N 3.055 121.418 118.600 -0.395 0.000 2.498 4 c HA 0.853 5.423 4.570 -0.000 0.000 0.316 4 c C -0.891 172.937 174.090 -0.437 0.000 1.209 4 c CA -0.625 55.520 56.329 -0.307 0.000 1.518 4 c CB 0.862 43.275 42.510 -0.162 0.000 2.147 4 c HN 0.829 nan 8.230 nan 0.000 0.483 5 Y N 0.481 120.828 120.300 0.077 0.000 2.562 5 Y HA 0.456 5.006 4.550 -0.000 0.000 0.343 5 Y C 0.495 176.399 175.900 0.007 0.000 1.025 5 Y CA -1.018 57.105 58.100 0.038 0.000 1.082 5 Y CB 0.869 39.356 38.460 0.045 0.000 1.264 5 Y HN 0.627 nan 8.280 nan 0.000 0.478 6 E N 0.962 121.260 120.200 0.162 0.000 2.404 6 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 6 E C 0.076 176.665 176.600 -0.018 0.000 1.074 6 E CA 0.227 56.657 56.400 0.049 0.000 0.917 6 E CB 0.537 30.252 29.700 0.026 0.000 0.965 6 E HN 0.579 nan 8.360 nan 0.000 0.433 7 R N -0.742 119.713 120.500 -0.076 0.000 1.384 7 R HA -0.275 4.065 4.340 -0.000 0.000 0.053 7 R C 0.174 176.348 176.300 -0.210 0.000 0.951 7 R CA 1.712 57.660 56.100 -0.253 0.000 1.970 7 R CB -1.550 28.362 30.300 -0.646 0.000 0.294 7 R HN 0.446 nan 8.270 nan 0.000 0.723 8 L N -0.365 120.794 121.223 -0.107 0.000 2.479 8 L HA 0.443 4.783 4.340 -0.000 0.000 0.249 8 L C 1.682 178.593 176.870 0.067 0.000 1.178 8 L CA 0.231 55.103 54.840 0.053 0.000 0.811 8 L CB 0.514 42.706 42.059 0.222 0.000 1.187 8 L HN 0.421 nan 8.230 nan 0.000 0.480 9 G N -0.925 107.832 108.800 -0.073 0.000 3.434 9 G HA2 0.256 4.216 3.960 -0.000 0.000 0.192 9 G HA3 0.256 4.216 3.960 -0.000 0.000 0.192 9 G C -0.707 174.077 174.900 -0.192 0.000 1.704 9 G CA -0.187 44.826 45.100 -0.145 0.000 0.936 9 G HN 0.595 nan 8.290 nan 0.000 0.623 10 c N -0.409 117.963 118.600 -0.380 0.000 2.365 10 c HA 0.802 5.371 4.570 -0.000 0.000 0.349 10 c C -1.148 172.528 174.090 -0.689 0.000 1.191 10 c CA -0.432 55.693 56.329 -0.340 0.000 2.114 10 c CB 0.049 42.426 42.510 -0.222 0.000 2.367 10 c HN 0.331 nan 8.230 nan 0.000 0.530 11 F N 1.443 121.275 119.950 -0.197 0.000 2.557 11 F HA 0.531 5.057 4.527 -0.000 0.000 0.316 11 F C 0.465 176.120 175.800 -0.242 0.000 1.141 11 F CA -0.228 57.610 58.000 -0.271 0.000 0.922 11 F CB 1.627 40.494 39.000 -0.221 0.000 1.194 11 F HN 0.652 nan 8.300 nan 0.000 0.443 12 S N -0.413 115.186 115.700 -0.168 0.000 2.677 12 S HA 0.548 5.017 4.470 -0.000 0.000 0.304 12 S C -0.389 174.191 174.600 -0.033 0.000 1.108 12 S CA -0.748 57.413 58.200 -0.065 0.000 0.944 12 S CB 1.852 65.048 63.200 -0.008 0.000 1.127 12 S HN 0.566 nan 8.310 nan 0.000 0.511 13 D N -0.894 119.527 120.400 0.035 0.000 2.427 13 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 13 D C -0.734 175.645 176.300 0.132 0.000 1.157 13 D CA -0.367 53.681 54.000 0.080 0.000 0.828 13 D CB -0.474 40.351 40.800 0.040 0.000 0.974 13 D HN 0.331 nan 8.370 nan 0.000 0.498 14 D N 0.639 121.145 120.400 0.176 0.000 2.443 14 D HA 0.019 4.658 4.640 -0.000 0.000 0.239 14 D C 0.237 176.638 176.300 0.169 0.000 1.136 14 D CA 0.198 54.294 54.000 0.161 0.000 0.879 14 D CB 0.902 41.798 40.800 0.161 0.000 1.195 14 D HN -0.057 nan 8.370 nan 0.000 0.443 15 S N 2.023 117.760 115.700 0.061 0.000 2.558 15 S HA 0.033 4.503 4.470 -0.000 0.000 0.293 15 S C -1.263 173.280 174.600 -0.095 0.000 1.292 15 S CA -0.746 57.447 58.200 -0.011 0.000 1.063 15 S CB 0.480 63.663 63.200 -0.028 0.000 0.831 15 S HN 0.404 nan 8.310 nan 0.000 0.499 16 P HA 0.161 nan 4.420 nan 0.000 0.268 16 P C 0.392 177.576 177.300 -0.194 0.000 1.329 16 P CA 0.017 62.980 63.100 -0.227 0.000 0.899 16 P CB 0.065 31.601 31.700 -0.274 0.000 1.378 17 W N 1.751 123.023 121.300 -0.046 0.000 2.374 17 W HA 0.125 4.785 4.660 -0.000 0.000 0.288 17 W C 1.012 177.486 176.519 -0.074 0.000 1.218 17 W CA 0.608 57.921 57.345 -0.054 0.000 1.245 17 W CB -0.083 29.366 29.460 -0.019 0.000 1.126 17 W HN 0.014 nan 8.180 nan 0.000 0.545 18 A N -1.431 121.482 122.820 0.155 0.000 2.604 18 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 18 A C 0.383 177.982 177.584 0.026 0.000 1.067 18 A CA -0.098 51.974 52.037 0.059 0.000 0.683 18 A CB 0.765 19.802 19.000 0.062 0.000 1.281 18 A HN 0.617 nan 8.150 nan 0.000 0.407 19 G N -0.204 108.595 108.800 -0.001 0.000 2.132 19 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.228 19 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.228 19 G C 0.186 175.075 174.900 -0.018 0.000 1.000 19 G CA 0.588 45.684 45.100 -0.007 0.000 0.693 19 G HN 1.985 nan 8.290 nan 0.000 0.515 20 I N -2.449 118.101 120.570 -0.033 0.000 3.062 20 I HA 0.731 4.901 4.170 -0.000 0.000 0.316 20 I C 1.992 178.084 176.117 -0.040 0.000 1.041 20 I CA -0.799 60.476 61.300 -0.040 0.000 1.069 20 I CB 1.100 39.065 38.000 -0.058 0.000 1.300 20 I HN 0.258 nan 8.210 nan 0.000 0.518 21 V N -1.278 118.615 119.914 -0.036 0.000 2.626 21 V HA -0.115 4.005 4.120 -0.000 0.000 0.252 21 V C 1.757 177.828 176.094 -0.039 0.000 1.067 21 V CA 1.526 63.807 62.300 -0.031 0.000 1.081 21 V CB -1.240 30.569 31.823 -0.023 0.000 0.686 21 V HN 0.896 nan 8.190 nan 0.000 0.468 22 E N 1.597 121.765 120.200 -0.053 0.000 2.358 22 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 22 E C 0.924 177.470 176.600 -0.090 0.000 1.010 22 E CA 0.640 57.001 56.400 -0.065 0.000 0.856 22 E CB -0.022 29.632 29.700 -0.076 0.000 0.795 22 E HN 0.921 nan 8.360 nan 0.000 0.504 23 R N -1.021 119.425 120.500 -0.089 0.000 2.928 23 R HA 0.220 4.559 4.340 -0.000 0.000 0.248 23 R C -2.544 173.720 176.300 -0.061 0.000 1.796 23 R CA -0.953 55.087 56.100 -0.099 0.000 1.477 23 R CB 0.552 30.751 30.300 -0.168 0.000 1.484 23 R HN -0.128 nan 8.270 nan 0.000 0.623 24 P HA -0.055 nan 4.420 nan 0.000 0.229 24 P C -0.019 177.270 177.300 -0.017 0.000 1.160 24 P CA 0.190 63.275 63.100 -0.025 0.000 0.777 24 P CB 0.438 32.127 31.700 -0.019 0.000 0.814 25 L N 1.311 122.523 121.223 -0.019 0.000 2.319 25 L HA 0.162 4.501 4.340 -0.000 0.000 0.280 25 L C 0.994 177.860 176.870 -0.007 0.000 1.099 25 L CA 0.162 54.996 54.840 -0.011 0.000 0.828 25 L CB 0.360 42.412 42.059 -0.011 0.000 1.150 25 L HN -0.294 nan 8.230 nan 0.000 0.442 26 K N 5.135 125.535 120.400 -0.000 0.000 2.110 26 K HA 0.320 4.639 4.320 -0.000 0.000 0.260 26 K C -0.726 175.876 176.600 0.003 0.000 1.126 26 K CA 0.067 56.357 56.287 0.007 0.000 1.005 26 K CB -0.070 32.435 32.500 0.008 0.000 1.336 26 K HN 0.368 nan 8.250 nan 0.000 0.369 27 I N 2.473 123.043 120.570 0.000 0.000 2.686 27 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 27 I C -0.863 175.248 176.117 -0.011 0.000 1.114 27 I CA -0.762 60.534 61.300 -0.006 0.000 1.038 27 I CB 1.796 39.789 38.000 -0.012 0.000 1.238 27 I HN 0.295 nan 8.210 nan 0.000 0.420 28 L N 7.599 128.814 121.223 -0.015 0.000 2.352 28 L HA 0.606 4.946 4.340 -0.000 0.000 0.269 28 L C -1.805 175.035 176.870 -0.050 0.000 1.034 28 L CA -1.530 53.294 54.840 -0.026 0.000 0.806 28 L CB 0.911 42.963 42.059 -0.012 0.000 1.244 28 L HN 0.447 nan 8.230 nan 0.000 0.447 29 P HA -0.003 nan 4.420 nan 0.000 0.330 29 P C -0.431 176.792 177.300 -0.129 0.000 1.436 29 P CA -0.099 62.913 63.100 -0.148 0.000 0.845 29 P CB 0.046 31.574 31.700 -0.287 0.000 2.027 30 S N -2.242 113.301 115.700 -0.262 0.000 2.654 30 S HA 0.362 4.832 4.470 -0.000 0.000 0.283 30 S C -1.901 172.374 174.600 -0.540 0.000 1.180 30 S CA -1.253 56.548 58.200 -0.665 0.000 1.021 30 S CB 0.528 63.344 63.200 -0.640 0.000 1.018 30 S HN 0.110 nan 8.310 nan 0.000 0.532 31 P HA -0.218 nan 4.420 nan 0.000 0.216 31 P C 1.579 178.739 177.300 -0.233 0.000 1.154 31 P CA 1.529 64.409 63.100 -0.367 0.000 0.865 31 P CB -0.011 31.489 31.700 -0.334 0.000 0.789 32 E N 0.375 120.442 120.200 -0.221 0.000 2.347 32 E HA -0.186 4.164 4.350 -0.000 0.000 0.196 32 E C 1.718 178.253 176.600 -0.108 0.000 1.008 32 E CA 1.301 57.620 56.400 -0.135 0.000 0.852 32 E CB -0.467 29.165 29.700 -0.114 0.000 0.783 32 E HN 0.222 nan 8.360 nan 0.000 0.505 33 K N 0.273 120.597 120.400 -0.126 0.000 2.211 33 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 33 K C 2.061 178.625 176.600 -0.060 0.000 1.052 33 K CA 0.584 56.820 56.287 -0.085 0.000 0.973 33 K CB 0.381 32.827 32.500 -0.090 0.000 0.766 33 K HN -0.024 nan 8.250 nan 0.000 0.466 34 V N 1.416 121.285 119.914 -0.076 0.000 2.379 34 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 34 V C 0.494 176.588 176.094 0.000 0.000 1.044 34 V CA 1.225 63.517 62.300 -0.014 0.000 1.036 34 V CB -0.864 30.930 31.823 -0.049 0.000 0.664 34 V HN 0.621 nan 8.190 nan 0.000 0.453 35 N N 0.792 119.462 118.700 -0.050 0.000 2.696 35 N HA -0.166 4.574 4.740 -0.000 0.000 0.256 35 N C -0.116 175.357 175.510 -0.063 0.000 1.031 35 N CA 0.868 53.885 53.050 -0.055 0.000 0.730 35 N CB -1.322 37.137 38.487 -0.046 0.000 0.894 35 N HN 0.513 nan 8.380 nan 0.000 0.544 36 T N 2.186 116.681 114.554 -0.098 0.000 2.853 36 T HA 0.210 4.560 4.350 -0.000 0.000 0.298 36 T C 0.718 175.212 174.700 -0.342 0.000 0.978 36 T CA 0.052 62.029 62.100 -0.206 0.000 1.152 36 T CB 0.606 69.311 68.868 -0.272 0.000 0.914 36 T HN 0.235 nan 8.240 nan 0.000 0.539 37 R N 1.634 121.896 120.500 -0.397 0.000 2.670 37 R HA 0.498 4.838 4.340 -0.000 0.000 0.289 37 R C -1.206 174.784 176.300 -0.517 0.000 0.965 37 R CA -0.723 55.166 56.100 -0.351 0.000 0.899 37 R CB 1.462 31.629 30.300 -0.221 0.000 1.173 37 R HN 0.456 nan 8.270 nan 0.000 0.456 38 F N 3.238 123.164 119.950 -0.039 0.000 2.361 38 F HA 0.360 4.887 4.527 -0.000 0.000 0.364 38 F C -0.019 175.714 175.800 -0.113 0.000 1.117 38 F CA -0.656 57.331 58.000 -0.022 0.000 1.071 38 F CB 1.004 40.025 39.000 0.035 0.000 1.188 38 F HN 0.119 nan 8.300 nan 0.000 0.464 39 L N 5.664 126.862 121.223 -0.043 0.000 2.283 39 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 39 L C -0.593 176.254 176.870 -0.038 0.000 1.033 39 L CA -0.826 53.873 54.840 -0.236 0.000 0.848 39 L CB 1.056 42.798 42.059 -0.527 0.000 1.226 39 L HN 0.439 nan 8.230 nan 0.000 0.429 40 L N 4.158 125.371 121.223 -0.017 0.000 2.313 40 L HA 0.331 4.671 4.340 -0.000 0.000 0.282 40 L C -0.971 175.892 176.870 -0.013 0.000 1.092 40 L CA 0.448 55.311 54.840 0.037 0.000 0.831 40 L CB 0.053 42.135 42.059 0.038 0.000 1.159 40 L HN 0.218 nan 8.230 nan 0.000 0.442 41 Y N 3.018 123.407 120.300 0.149 0.000 2.393 41 Y HA 0.696 5.246 4.550 -0.000 0.000 0.341 41 Y C 0.626 176.636 175.900 0.183 0.000 0.988 41 Y CA -0.512 57.708 58.100 0.200 0.000 1.078 41 Y CB 2.023 40.693 38.460 0.350 0.000 1.203 41 Y HN 0.711 nan 8.280 nan 0.000 0.453 42 T N -2.370 112.195 114.554 0.018 0.000 2.864 42 T HA 0.312 4.661 4.350 -0.000 0.000 0.289 42 T C 0.448 174.590 174.700 -0.930 0.000 1.082 42 T CA -0.921 61.030 62.100 -0.248 0.000 1.009 42 T CB 1.158 69.935 68.868 -0.153 0.000 1.234 42 T HN 0.471 nan 8.240 nan 0.000 0.526 43 N N 0.486 118.652 118.700 -0.889 0.000 2.184 43 N HA -0.119 4.621 4.740 -0.000 0.000 0.190 43 N C 1.416 176.683 175.510 -0.405 0.000 1.011 43 N CA 1.683 54.316 53.050 -0.694 0.000 0.867 43 N CB -0.335 37.992 38.487 -0.268 0.000 0.993 43 N HN 0.701 nan 8.380 nan 0.000 0.433 44 E N -0.225 119.806 120.200 -0.282 0.000 2.230 44 E HA 0.032 4.382 4.350 -0.000 0.000 0.192 44 E C -0.183 176.324 176.600 -0.156 0.000 0.987 44 E CA 0.567 56.864 56.400 -0.172 0.000 0.841 44 E CB -0.040 29.587 29.700 -0.121 0.000 0.783 44 E HN 0.521 nan 8.360 nan 0.000 0.481 45 N N -0.182 118.409 118.700 -0.180 0.000 2.841 45 N HA 0.116 4.856 4.740 -0.000 0.000 0.257 45 N C -2.455 173.005 175.510 -0.083 0.000 1.396 45 N CA -1.329 51.653 53.050 -0.113 0.000 0.823 45 N CB 1.376 39.810 38.487 -0.090 0.000 1.162 45 N HN -0.065 nan 8.380 nan 0.000 0.503 46 P HA 0.058 nan 4.420 nan 0.000 0.226 46 P C 0.122 177.590 177.300 0.280 0.000 1.161 46 P CA 0.830 63.937 63.100 0.011 0.000 0.804 46 P CB 0.707 32.353 31.700 -0.089 0.000 0.829 47 D N -0.505 120.000 120.400 0.175 0.000 2.301 47 D HA 0.073 4.713 4.640 -0.000 0.000 0.206 47 D C 0.304 176.740 176.300 0.228 0.000 0.979 47 D CA 0.659 54.772 54.000 0.188 0.000 0.874 47 D CB 0.045 40.892 40.800 0.079 0.000 0.968 47 D HN 0.291 nan 8.370 nan 0.000 0.510 48 N N -0.287 118.468 118.700 0.092 0.000 2.260 48 N HA 0.251 4.991 4.740 -0.000 0.000 0.293 48 N C -0.708 174.575 175.510 -0.379 0.000 1.058 48 N CA -0.812 52.141 53.050 -0.162 0.000 0.824 48 N CB 2.089 40.417 38.487 -0.266 0.000 1.551 48 N HN -0.157 nan 8.380 nan 0.000 0.475 49 F N -0.158 119.431 119.950 -0.603 0.000 2.440 49 F HA 0.352 4.879 4.527 -0.000 0.000 0.323 49 F C 0.120 175.716 175.800 -0.341 0.000 1.192 49 F CA -0.498 57.039 58.000 -0.772 0.000 1.252 49 F CB 0.399 38.909 39.000 -0.818 0.000 1.214 49 F HN 0.257 nan 8.300 nan 0.000 0.578 50 Q N 0.860 120.692 119.800 0.053 0.000 2.322 50 Q HA 0.218 4.558 4.340 -0.000 0.000 0.265 50 Q C -1.076 175.016 176.000 0.153 0.000 0.985 50 Q CA -0.848 55.009 55.803 0.090 0.000 0.849 50 Q CB 2.004 30.749 28.738 0.013 0.000 1.274 50 Q HN 0.759 nan 8.270 nan 0.000 0.449 51 E N 3.848 124.169 120.200 0.201 0.000 2.290 51 E HA 0.275 4.625 4.350 -0.000 0.000 0.277 51 E C -0.723 175.920 176.600 0.072 0.000 1.035 51 E CA -0.195 56.258 56.400 0.089 0.000 0.873 51 E CB 0.495 30.254 29.700 0.099 0.000 1.029 51 E HN 0.526 nan 8.360 nan 0.000 0.419 52 I N 0.949 121.567 120.570 0.081 0.000 3.170 52 I HA 0.774 4.944 4.170 -0.000 0.000 0.312 52 I C -0.949 175.238 176.117 0.117 0.000 1.085 52 I CA -1.298 60.037 61.300 0.058 0.000 0.999 52 I CB 1.894 39.887 38.000 -0.012 0.000 1.233 52 I HN 0.349 nan 8.210 nan 0.000 0.467 53 V N 1.031 120.982 119.914 0.063 0.000 3.114 53 V HA 0.584 4.704 4.120 -0.000 0.000 0.308 53 V C 0.040 176.137 176.094 0.006 0.000 1.168 53 V CA -0.661 61.702 62.300 0.105 0.000 1.015 53 V CB 2.204 34.088 31.823 0.102 0.000 1.050 53 V HN 0.953 nan 8.190 nan 0.000 0.433 54 A N 2.740 125.572 122.820 0.020 0.000 3.030 54 A HA 0.460 4.780 4.320 -0.000 0.000 0.273 54 A C -0.115 177.482 177.584 0.021 0.000 1.841 54 A CA 0.597 52.613 52.037 -0.035 0.000 1.479 54 A CB -0.995 18.019 19.000 0.023 0.000 1.048 54 A HN 0.813 nan 8.150 nan 0.000 0.612 55 D N 1.195 121.603 120.400 0.013 0.000 2.970 55 D HA 0.458 5.098 4.640 -0.000 0.000 0.230 55 D C -2.282 174.058 176.300 0.067 0.000 1.276 55 D CA -1.414 52.611 54.000 0.041 0.000 0.910 55 D CB 1.827 42.655 40.800 0.048 0.000 1.590 55 D HN -0.009 nan 8.370 nan 0.000 0.551 56 P HA -0.194 nan 4.420 nan 0.000 0.216 56 P C 1.068 178.481 177.300 0.187 0.000 1.157 56 P CA 1.570 64.767 63.100 0.162 0.000 0.880 56 P CB 0.155 31.821 31.700 -0.057 0.000 0.791 57 S N -2.204 113.547 115.700 0.085 0.000 2.406 57 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 57 S C 1.896 176.533 174.600 0.062 0.000 1.020 57 S CA 1.596 59.839 58.200 0.072 0.000 0.965 57 S CB -1.818 61.406 63.200 0.039 0.000 0.798 57 S HN 0.122 nan 8.310 nan 0.000 0.488 58 T N 3.118 117.699 114.554 0.044 0.000 2.684 58 T HA 0.051 4.400 4.350 -0.000 0.000 0.267 58 T C 1.736 176.429 174.700 -0.011 0.000 1.036 58 T CA 1.553 63.664 62.100 0.019 0.000 1.148 58 T CB -0.513 68.364 68.868 0.015 0.000 0.863 58 T HN 0.370 nan 8.240 nan 0.000 0.436 59 I N 0.753 121.297 120.570 -0.043 0.000 2.202 59 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 59 I C 2.894 178.953 176.117 -0.096 0.000 1.091 59 I CA 1.254 62.440 61.300 -0.191 0.000 1.368 59 I CB -0.410 37.305 38.000 -0.475 0.000 1.058 59 I HN 0.245 nan 8.210 nan 0.000 0.410 60 Q N 0.645 120.483 119.800 0.064 0.000 2.152 60 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 60 Q C 2.143 178.182 176.000 0.065 0.000 0.985 60 Q CA 2.228 58.111 55.803 0.133 0.000 0.863 60 Q CB 0.007 28.866 28.738 0.203 0.000 0.904 60 Q HN 0.612 nan 8.270 nan 0.000 0.422 61 S N -0.774 114.951 115.700 0.041 0.000 2.558 61 S HA 0.035 4.505 4.470 -0.000 0.000 0.217 61 S C 0.951 175.558 174.600 0.012 0.000 0.975 61 S CA 0.078 58.294 58.200 0.026 0.000 0.912 61 S CB 0.174 63.387 63.200 0.022 0.000 0.776 61 S HN 0.346 nan 8.310 nan 0.000 0.526 62 S N 1.722 117.426 115.700 0.006 0.000 2.686 62 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 62 S C 0.611 175.216 174.600 0.009 0.000 1.194 62 S CA -0.671 57.531 58.200 0.003 0.000 0.990 62 S CB 0.153 63.351 63.200 -0.002 0.000 1.029 62 S HN 0.132 nan 8.310 nan 0.000 0.560 63 N N -0.256 118.444 118.700 -0.000 0.000 2.521 63 N HA 0.143 4.883 4.740 -0.000 0.000 0.188 63 N C -0.284 175.216 175.510 -0.017 0.000 1.146 63 N CA -0.100 52.939 53.050 -0.019 0.000 0.893 63 N CB -0.826 37.633 38.487 -0.047 0.000 0.975 63 N HN 0.636 nan 8.380 nan 0.000 0.451 64 F N 1.712 121.573 119.950 -0.149 0.000 2.607 64 F HA 0.011 4.538 4.527 -0.000 0.000 0.374 64 F C 0.630 176.311 175.800 -0.198 0.000 1.104 64 F CA 0.311 58.184 58.000 -0.212 0.000 1.296 64 F CB 0.355 39.158 39.000 -0.328 0.000 1.085 64 F HN -0.065 nan 8.300 nan 0.000 0.584 65 N N 3.456 121.713 118.700 -0.738 0.000 2.295 65 N HA 0.120 4.860 4.740 -0.000 0.000 0.293 65 N C 0.159 175.347 175.510 -0.537 0.000 1.040 65 N CA 0.021 52.830 53.050 -0.402 0.000 0.840 65 N CB 1.951 40.297 38.487 -0.235 0.000 1.468 65 N HN 0.742 nan 8.380 nan 0.000 0.478 66 T N -0.803 113.651 114.554 -0.168 0.000 3.148 66 T HA 0.123 4.473 4.350 -0.000 0.000 0.253 66 T C 1.313 176.093 174.700 0.134 0.000 1.134 66 T CA 0.224 62.347 62.100 0.039 0.000 1.051 66 T CB -0.057 68.959 68.868 0.246 0.000 0.959 66 T HN 0.489 nan 8.240 nan 0.000 0.525 67 G N 1.859 110.680 108.800 0.035 0.000 3.448 67 G HA2 0.409 4.368 3.960 -0.000 0.000 0.261 67 G HA3 0.409 4.368 3.960 -0.000 0.000 0.261 67 G C 0.221 175.141 174.900 0.033 0.000 1.173 67 G CA -0.976 44.155 45.100 0.051 0.000 0.835 67 G HN 0.694 nan 8.290 nan 0.000 0.534 68 R N -1.293 119.220 120.500 0.021 0.000 2.799 68 R HA 0.604 4.944 4.340 -0.000 0.000 0.270 68 R C -0.682 175.667 176.300 0.081 0.000 1.010 68 R CA -1.072 55.040 56.100 0.020 0.000 0.916 68 R CB 1.481 31.759 30.300 -0.037 0.000 1.228 68 R HN -0.132 nan 8.270 nan 0.000 0.469 69 K N 0.657 121.116 120.400 0.098 0.000 2.276 69 K HA 0.185 4.505 4.320 -0.000 0.000 0.259 69 K C -0.514 176.165 176.600 0.131 0.000 1.001 69 K CA 0.150 56.531 56.287 0.156 0.000 0.927 69 K CB 0.918 33.498 32.500 0.133 0.000 0.969 69 K HN 0.512 nan 8.250 nan 0.000 0.490 70 T N 2.658 117.337 114.554 0.208 0.000 2.792 70 T HA 0.356 4.705 4.350 -0.000 0.000 0.280 70 T C -0.555 174.219 174.700 0.124 0.000 0.990 70 T CA -0.774 61.390 62.100 0.106 0.000 0.960 70 T CB 0.897 69.870 68.868 0.175 0.000 0.939 70 T HN 0.383 nan 8.240 nan 0.000 0.439 71 R N 2.131 122.645 120.500 0.025 0.000 2.409 71 R HA 0.490 4.830 4.340 -0.000 0.000 0.313 71 R C -1.090 175.180 176.300 -0.049 0.000 0.953 71 R CA -0.585 55.549 56.100 0.057 0.000 0.849 71 R CB 1.148 31.477 30.300 0.048 0.000 1.171 71 R HN 0.450 nan 8.270 nan 0.000 0.458 72 F N 3.046 123.007 119.950 0.017 0.000 2.379 72 F HA 0.466 4.993 4.527 -0.000 0.000 0.332 72 F C 0.559 176.316 175.800 -0.072 0.000 1.096 72 F CA -0.523 57.489 58.000 0.020 0.000 1.105 72 F CB 1.020 40.057 39.000 0.061 0.000 1.189 72 F HN 0.224 nan 8.300 nan 0.000 0.515 73 I N 4.346 124.975 120.570 0.098 0.000 2.478 73 I HA 0.379 4.549 4.170 -0.000 0.000 0.287 73 I C -0.935 175.180 176.117 -0.002 0.000 1.042 73 I CA -0.337 60.941 61.300 -0.037 0.000 1.067 73 I CB 1.665 39.556 38.000 -0.181 0.000 1.233 73 I HN 0.365 nan 8.210 nan 0.000 0.431 74 I N 5.560 126.152 120.570 0.037 0.000 2.406 74 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 74 I C -0.094 176.141 176.117 0.197 0.000 0.999 74 I CA -0.772 60.567 61.300 0.065 0.000 1.124 74 I CB 1.431 39.418 38.000 -0.021 0.000 1.289 74 I HN 0.628 nan 8.210 nan 0.000 0.441 75 H N 3.869 123.107 119.070 0.279 0.000 2.544 75 H HA 0.766 5.322 4.556 -0.000 0.000 0.365 75 H C 0.317 175.967 175.328 0.535 0.000 1.268 75 H CA -0.224 56.068 56.048 0.406 0.000 1.400 75 H CB 1.122 30.967 29.762 0.138 0.000 1.538 75 H HN 0.607 nan 8.280 nan 0.000 0.597 76 G N 0.147 109.306 108.800 0.599 0.000 2.844 76 G HA2 0.104 4.064 3.960 -0.000 0.000 0.204 76 G HA3 0.104 4.064 3.960 -0.000 0.000 0.204 76 G C -0.838 174.344 174.900 0.470 0.000 1.815 76 G CA -0.637 44.801 45.100 0.565 0.000 0.739 76 G HN 0.595 nan 8.290 nan 0.000 0.807 77 F N 2.459 122.536 119.950 0.212 0.000 2.571 77 F HA 0.397 4.924 4.527 -0.000 0.000 0.384 77 F C 0.121 175.934 175.800 0.022 0.000 1.058 77 F CA -0.484 57.404 58.000 -0.187 0.000 1.200 77 F CB 0.348 39.299 39.000 -0.082 0.000 1.077 77 F HN -0.087 nan 8.300 nan 0.000 0.558 78 I N 5.984 126.210 120.570 -0.572 0.000 2.339 78 I HA 0.155 4.325 4.170 -0.000 0.000 0.290 78 I C -0.135 175.663 176.117 -0.531 0.000 0.994 78 I CA -0.524 60.576 61.300 -0.333 0.000 1.191 78 I CB 1.244 39.022 38.000 -0.370 0.000 1.343 78 I HN 0.517 nan 8.210 nan 0.000 0.458 79 D N 5.483 125.794 120.400 -0.148 0.000 2.388 79 D HA 0.200 4.840 4.640 -0.000 0.000 0.254 79 D C -0.039 176.228 176.300 -0.056 0.000 1.111 79 D CA -0.432 53.524 54.000 -0.073 0.000 0.993 79 D CB 1.247 42.173 40.800 0.210 0.000 1.118 79 D HN 0.263 nan 8.370 nan 0.000 0.502 80 K N 0.036 120.420 120.400 -0.027 0.000 2.447 80 K HA 0.324 4.644 4.320 -0.000 0.000 0.281 80 K C 0.722 177.329 176.600 0.011 0.000 1.031 80 K CA 0.889 57.164 56.287 -0.021 0.000 1.019 80 K CB 0.283 32.781 32.500 -0.004 0.000 0.918 80 K HN 0.637 nan 8.250 nan 0.000 0.476 81 G N 3.026 111.829 108.800 0.005 0.000 2.176 81 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.253 81 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.253 81 G C 0.330 175.261 174.900 0.051 0.000 0.979 81 G CA 0.006 45.120 45.100 0.025 0.000 0.641 81 G HN 0.681 nan 8.290 nan 0.000 0.530 82 E N 0.060 120.298 120.200 0.064 0.000 2.501 82 E HA 0.216 4.566 4.350 -0.000 0.000 0.200 82 E C 1.640 178.321 176.600 0.134 0.000 1.016 82 E CA 0.251 56.739 56.400 0.146 0.000 0.921 82 E CB 0.276 30.100 29.700 0.206 0.000 1.034 82 E HN 0.581 nan 8.360 nan 0.000 0.468 83 E N 0.548 120.756 120.200 0.013 0.000 2.204 83 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 83 E C 1.619 178.155 176.600 -0.107 0.000 0.990 83 E CA 1.237 57.593 56.400 -0.074 0.000 0.821 83 E CB -0.107 29.540 29.700 -0.088 0.000 0.750 83 E HN 0.113 nan 8.360 nan 0.000 0.477 84 S N 0.285 115.959 115.700 -0.044 0.000 2.660 84 S HA -0.001 4.468 4.470 -0.000 0.000 0.227 84 S C 1.341 175.887 174.600 -0.090 0.000 0.948 84 S CA -0.534 57.620 58.200 -0.077 0.000 0.948 84 S CB -0.817 62.370 63.200 -0.022 0.000 0.779 84 S HN 0.571 nan 8.310 nan 0.000 0.487 85 W N 1.046 122.234 121.300 -0.187 0.000 2.425 85 W HA 0.012 4.672 4.660 -0.000 0.000 0.277 85 W C 0.450 176.792 176.519 -0.295 0.000 1.231 85 W CA -0.092 57.103 57.345 -0.250 0.000 1.248 85 W CB -0.722 28.449 29.460 -0.482 0.000 1.117 85 W HN 0.266 nan 8.180 nan 0.000 0.568 86 L N 2.659 123.324 121.223 -0.930 0.000 2.044 86 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 86 L C 3.142 179.699 176.870 -0.522 0.000 1.075 86 L CA 2.741 57.013 54.840 -0.946 0.000 0.747 86 L CB -1.587 39.864 42.059 -1.013 0.000 0.903 86 L HN 0.032 nan 8.230 nan 0.000 0.435 87 S N -1.457 113.961 115.700 -0.470 0.000 2.423 87 S HA -0.185 4.285 4.470 -0.000 0.000 0.231 87 S C 2.069 176.434 174.600 -0.393 0.000 1.014 87 S CA 1.258 59.101 58.200 -0.594 0.000 0.965 87 S CB -1.182 61.684 63.200 -0.557 0.000 0.785 87 S HN 0.600 nan 8.310 nan 0.000 0.495 88 T N -0.093 114.330 114.554 -0.218 0.000 2.857 88 T HA 0.010 4.360 4.350 -0.000 0.000 0.266 88 T C 1.776 176.395 174.700 -0.134 0.000 1.048 88 T CA 1.110 63.136 62.100 -0.124 0.000 1.139 88 T CB -0.579 68.279 68.868 -0.017 0.000 0.874 88 T HN 0.378 nan 8.240 nan 0.000 0.455 89 M N 0.668 120.197 119.600 -0.117 0.000 2.080 89 M HA -0.064 4.416 4.480 -0.000 0.000 0.260 89 M C 2.359 178.498 176.300 -0.268 0.000 1.068 89 M CA 1.913 57.150 55.300 -0.106 0.000 1.109 89 M CB -0.730 31.852 32.600 -0.030 0.000 1.342 89 M HN 0.435 nan 8.290 nan 0.000 0.405 90 c N 0.394 118.757 118.600 -0.395 0.000 2.403 90 c HA -0.190 4.380 4.570 -0.000 0.000 0.277 90 c C 2.566 176.079 174.090 -0.962 0.000 1.248 90 c CA 1.265 57.212 56.329 -0.637 0.000 1.762 90 c CB -1.349 40.804 42.510 -0.595 0.000 2.014 90 c HN 0.640 nan 8.230 nan 0.000 0.486 91 Q N 0.322 119.806 119.800 -0.525 0.000 2.123 91 Q HA -0.109 4.231 4.340 -0.000 0.000 0.199 91 Q C 1.933 177.810 176.000 -0.205 0.000 0.966 91 Q CA 1.157 56.785 55.803 -0.292 0.000 0.845 91 Q CB -0.178 28.515 28.738 -0.075 0.000 0.907 91 Q HN 0.636 nan 8.270 nan 0.000 0.439 92 N N 0.210 118.798 118.700 -0.186 0.000 2.244 92 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 92 N C 1.503 176.922 175.510 -0.152 0.000 1.016 92 N CA 1.173 54.157 53.050 -0.110 0.000 0.866 92 N CB -0.022 38.418 38.487 -0.078 0.000 0.980 92 N HN 0.252 nan 8.380 nan 0.000 0.430 93 M N -0.665 118.754 119.600 -0.302 0.000 2.117 93 M HA -0.077 4.403 4.480 -0.000 0.000 0.262 93 M C 1.096 177.340 176.300 -0.093 0.000 1.065 93 M CA 1.153 56.298 55.300 -0.258 0.000 1.114 93 M CB -0.309 32.101 32.600 -0.317 0.000 1.361 93 M HN 0.009 nan 8.290 nan 0.000 0.408 94 F N 0.854 120.807 119.950 0.004 0.000 2.408 94 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 94 F C 2.011 177.827 175.800 0.028 0.000 1.090 94 F CA 1.038 59.049 58.000 0.019 0.000 1.427 94 F CB -1.048 37.962 39.000 0.016 0.000 1.070 94 F HN 0.116 nan 8.300 nan 0.000 0.549 95 K N -0.132 120.368 120.400 0.167 0.000 2.418 95 K HA 0.058 4.378 4.320 -0.000 0.000 0.195 95 K C 1.504 178.170 176.600 0.111 0.000 1.035 95 K CA 1.083 57.444 56.287 0.122 0.000 1.003 95 K CB 0.182 32.736 32.500 0.089 0.000 0.793 95 K HN 0.331 nan 8.250 nan 0.000 0.494 96 V N -1.952 118.032 119.914 0.115 0.000 3.451 96 V HA 0.187 4.307 4.120 -0.000 0.000 0.288 96 V C -0.202 175.983 176.094 0.151 0.000 1.502 96 V CA -0.366 62.014 62.300 0.133 0.000 1.026 96 V CB -0.202 31.720 31.823 0.165 0.000 0.840 96 V HN 0.243 nan 8.190 nan 0.000 0.437 97 E N -0.438 119.854 120.200 0.155 0.000 2.422 97 E HA 0.490 4.840 4.350 -0.000 0.000 0.280 97 E C -1.254 175.450 176.600 0.174 0.000 1.091 97 E CA -0.560 55.935 56.400 0.158 0.000 0.849 97 E CB 1.330 31.137 29.700 0.179 0.000 1.353 97 E HN 0.026 nan 8.360 nan 0.000 0.449 98 S N 0.729 116.512 115.700 0.138 0.000 2.457 98 S HA 0.611 5.081 4.470 -0.000 0.000 0.289 98 S C -0.994 173.681 174.600 0.125 0.000 1.163 98 S CA -0.407 57.864 58.200 0.119 0.000 1.078 98 S CB 1.064 64.300 63.200 0.059 0.000 0.987 98 S HN 0.562 nan 8.310 nan 0.000 0.482 99 V N 4.977 124.989 119.914 0.164 0.000 3.204 99 V HA 0.507 4.627 4.120 -0.000 0.000 0.298 99 V C -1.762 174.402 176.094 0.116 0.000 1.328 99 V CA -0.987 61.393 62.300 0.134 0.000 1.035 99 V CB 2.474 34.401 31.823 0.174 0.000 1.095 99 V HN 0.932 nan 8.190 nan 0.000 0.442 100 N N 2.830 121.526 118.700 -0.006 0.000 2.439 100 N HA 0.333 5.073 4.740 -0.000 0.000 0.249 100 N C -0.872 174.657 175.510 0.030 0.000 1.003 100 N CA -0.045 52.979 53.050 -0.045 0.000 0.942 100 N CB 1.319 39.648 38.487 -0.263 0.000 1.115 100 N HN 0.684 nan 8.380 nan 0.000 0.505 101 c N 5.228 123.915 118.600 0.145 0.000 2.264 101 c HA 0.544 5.114 4.570 -0.000 0.000 0.324 101 c C 0.025 174.166 174.090 0.085 0.000 1.267 101 c CA -0.687 55.691 56.329 0.081 0.000 1.618 101 c CB -1.297 41.263 42.510 0.083 0.000 2.278 101 c HN 0.592 nan 8.230 nan 0.000 0.499 102 I N 6.344 126.881 120.570 -0.056 0.000 2.355 102 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 102 I C -0.027 176.130 176.117 0.066 0.000 0.999 102 I CA -0.195 61.096 61.300 -0.016 0.000 1.163 102 I CB 1.054 38.895 38.000 -0.264 0.000 1.316 102 I HN 0.526 nan 8.210 nan 0.000 0.454 103 C N 6.298 125.665 119.300 0.111 0.000 2.435 103 C HA 0.396 4.855 4.460 -0.000 0.000 0.375 103 C C 0.573 175.587 174.990 0.040 0.000 1.281 103 C CA -0.565 58.473 59.018 0.033 0.000 1.963 103 C CB 0.640 28.389 27.740 0.015 0.000 2.490 103 C HN 0.442 nan 8.230 nan 0.000 0.557 104 V N 4.254 124.198 119.914 0.049 0.000 2.311 104 V HA 0.239 4.358 4.120 -0.000 0.000 0.275 104 V C 0.052 176.193 176.094 0.079 0.000 1.022 104 V CA -0.046 62.257 62.300 0.004 0.000 0.830 104 V CB 1.016 32.868 31.823 0.049 0.000 1.012 104 V HN 0.833 nan 8.190 nan 0.000 0.452 105 D N 6.193 126.593 120.400 0.001 0.000 2.280 105 D HA 0.188 4.828 4.640 -0.000 0.000 0.243 105 D C -0.239 176.165 176.300 0.174 0.000 1.129 105 D CA -0.437 53.623 54.000 0.100 0.000 0.848 105 D CB 1.163 41.910 40.800 -0.088 0.000 1.107 105 D HN 0.721 nan 8.370 nan 0.000 0.471 106 W N 4.811 126.151 121.300 0.067 0.000 1.433 106 W HA 0.321 4.981 4.660 -0.000 0.000 0.307 106 W C 0.091 176.662 176.519 0.087 0.000 0.846 106 W CA -0.665 56.661 57.345 -0.031 0.000 2.535 106 W CB -0.800 28.576 29.460 -0.140 0.000 1.570 106 W HN 0.271 nan 8.180 nan 0.000 0.544 107 K N 0.689 121.062 120.400 -0.045 0.000 2.283 107 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 107 K C 1.972 178.486 176.600 -0.142 0.000 1.048 107 K CA 1.659 57.826 56.287 -0.200 0.000 0.948 107 K CB 0.149 32.507 32.500 -0.237 0.000 0.742 107 K HN 0.008 nan 8.250 nan 0.000 0.458 108 S N 0.458 116.121 115.700 -0.063 0.000 2.356 108 S HA -0.112 4.357 4.470 -0.000 0.000 0.223 108 S C 2.073 176.671 174.600 -0.005 0.000 1.032 108 S CA 1.437 59.615 58.200 -0.037 0.000 1.005 108 S CB -0.314 62.871 63.200 -0.024 0.000 0.867 108 S HN 0.572 nan 8.310 nan 0.000 0.449 109 G N 0.953 109.792 108.800 0.065 0.000 2.650 109 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.214 109 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.214 109 G C 1.443 176.427 174.900 0.141 0.000 1.136 109 G CA 0.856 46.052 45.100 0.159 0.000 0.789 109 G HN 0.626 nan 8.290 nan 0.000 0.536 110 S N -0.147 115.454 115.700 -0.166 0.000 2.470 110 S HA 0.203 4.673 4.470 -0.000 0.000 0.222 110 S C 1.172 175.811 174.600 0.064 0.000 1.024 110 S CA -0.308 57.769 58.200 -0.205 0.000 0.931 110 S CB 0.273 63.017 63.200 -0.760 0.000 0.791 110 S HN 0.031 nan 8.310 nan 0.000 0.513 111 R N 3.488 123.960 120.500 -0.047 0.000 3.268 111 R HA 0.454 4.793 4.340 -0.000 0.000 0.217 111 R C -0.357 175.980 176.300 0.061 0.000 1.568 111 R CA 0.149 56.232 56.100 -0.028 0.000 1.322 111 R CB -1.217 29.019 30.300 -0.108 0.000 1.280 111 R HN 0.625 nan 8.270 nan 0.000 0.667 112 T N -2.527 112.137 114.554 0.183 0.000 2.711 112 T HA 0.509 4.859 4.350 -0.000 0.000 0.302 112 T C -0.425 174.439 174.700 0.273 0.000 1.373 112 T CA -0.897 61.303 62.100 0.166 0.000 1.000 112 T CB 1.155 70.091 68.868 0.113 0.000 1.483 112 T HN 0.313 nan 8.240 nan 0.000 0.499 113 A N 0.122 123.052 122.820 0.183 0.000 2.587 113 A HA 0.223 4.543 4.320 -0.000 0.000 0.235 113 A C 0.861 178.515 177.584 0.118 0.000 1.044 113 A CA 0.072 52.215 52.037 0.176 0.000 0.754 113 A CB -0.641 18.422 19.000 0.104 0.000 0.968 113 A HN 0.985 nan 8.150 nan 0.000 0.509 114 Y N 2.895 123.175 120.300 -0.033 0.000 2.151 114 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 114 Y C 2.692 178.476 175.900 -0.193 0.000 1.166 114 Y CA 2.944 60.864 58.100 -0.299 0.000 1.163 114 Y CB -0.268 38.026 38.460 -0.277 0.000 0.974 114 Y HN 0.794 nan 8.280 nan 0.000 0.511 115 S N -0.679 114.992 115.700 -0.049 0.000 2.383 115 S HA -0.291 4.179 4.470 -0.000 0.000 0.229 115 S C 1.917 176.440 174.600 -0.127 0.000 1.030 115 S CA 1.410 59.554 58.200 -0.095 0.000 1.002 115 S CB -0.614 62.578 63.200 -0.013 0.000 0.829 115 S HN 0.560 nan 8.310 nan 0.000 0.467 116 Q N 2.079 121.832 119.800 -0.077 0.000 2.096 116 Q HA 0.273 4.613 4.340 -0.000 0.000 0.197 116 Q C 2.206 178.177 176.000 -0.048 0.000 0.964 116 Q CA 1.596 57.371 55.803 -0.047 0.000 0.838 116 Q CB -0.987 27.751 28.738 -0.001 0.000 0.906 116 Q HN 0.583 nan 8.270 nan 0.000 0.444 117 A N -0.374 122.405 122.820 -0.067 0.000 1.978 117 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 117 A C 2.293 179.864 177.584 -0.023 0.000 1.170 117 A CA 1.868 53.924 52.037 0.032 0.000 0.636 117 A CB -0.772 18.226 19.000 -0.002 0.000 0.810 117 A HN 0.425 nan 8.150 nan 0.000 0.448 118 S N -0.371 115.171 115.700 -0.263 0.000 2.368 118 S HA -0.157 4.312 4.470 -0.000 0.000 0.225 118 S C 2.097 176.694 174.600 -0.005 0.000 1.030 118 S CA 1.346 59.467 58.200 -0.133 0.000 0.999 118 S CB -0.260 62.728 63.200 -0.354 0.000 0.844 118 S HN 0.613 nan 8.310 nan 0.000 0.459 119 Q N 1.207 120.968 119.800 -0.065 0.000 2.172 119 Q HA 0.089 4.429 4.340 -0.000 0.000 0.200 119 Q C 1.420 177.388 176.000 -0.055 0.000 0.964 119 Q CA 0.751 56.527 55.803 -0.044 0.000 0.855 119 Q CB -0.546 28.157 28.738 -0.060 0.000 0.918 119 Q HN 0.437 nan 8.270 nan 0.000 0.444 120 N N 0.577 119.261 118.700 -0.028 0.000 2.512 120 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 120 N C 1.786 177.196 175.510 -0.167 0.000 1.073 120 N CA 0.771 53.791 53.050 -0.049 0.000 0.911 120 N CB -0.159 38.396 38.487 0.112 0.000 0.964 120 N HN 0.233 nan 8.380 nan 0.000 0.447 121 V N -1.212 118.593 119.914 -0.181 0.000 2.720 121 V HA -0.082 4.038 4.120 -0.000 0.000 0.256 121 V C 2.109 178.083 176.094 -0.200 0.000 1.082 121 V CA 1.063 63.154 62.300 -0.348 0.000 1.101 121 V CB -0.388 31.332 31.823 -0.171 0.000 0.693 121 V HN 0.125 nan 8.190 nan 0.000 0.479 122 R N 0.073 120.518 120.500 -0.090 0.000 2.081 122 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 122 R C 2.356 178.645 176.300 -0.019 0.000 1.131 122 R CA 1.887 57.980 56.100 -0.011 0.000 0.960 122 R CB -0.423 29.864 30.300 -0.020 0.000 0.856 122 R HN 0.462 nan 8.270 nan 0.000 0.436 123 I N 0.575 121.022 120.570 -0.204 0.000 2.202 123 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 123 I C 2.505 178.526 176.117 -0.160 0.000 1.091 123 I CA 1.157 62.314 61.300 -0.238 0.000 1.368 123 I CB -1.065 36.732 38.000 -0.338 0.000 1.058 123 I HN -0.076 nan 8.210 nan 0.000 0.410 124 V N 1.425 121.180 119.914 -0.265 0.000 2.343 124 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 124 V C 2.738 178.713 176.094 -0.198 0.000 1.051 124 V CA 1.983 64.088 62.300 -0.325 0.000 1.036 124 V CB -1.649 29.733 31.823 -0.736 0.000 0.654 124 V HN 0.502 nan 8.190 nan 0.000 0.451 125 G N -0.222 108.480 108.800 -0.163 0.000 2.418 125 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 125 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 125 G C 1.759 176.658 174.900 -0.001 0.000 1.158 125 G CA 1.066 46.120 45.100 -0.077 0.000 0.771 125 G HN 0.621 nan 8.290 nan 0.000 0.545 126 A N 0.564 123.414 122.820 0.050 0.000 1.933 126 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 126 A C 2.239 179.901 177.584 0.129 0.000 1.175 126 A CA 1.842 53.947 52.037 0.112 0.000 0.628 126 A CB -0.255 18.879 19.000 0.223 0.000 0.814 126 A HN 0.332 nan 8.150 nan 0.000 0.444 127 E N -0.116 120.154 120.200 0.116 0.000 2.047 127 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 127 E C 2.248 179.034 176.600 0.310 0.000 0.987 127 E CA 1.364 57.907 56.400 0.238 0.000 0.799 127 E CB -0.536 29.303 29.700 0.232 0.000 0.752 127 E HN 0.409 nan 8.360 nan 0.000 0.449 128 V N 1.866 121.896 119.914 0.193 0.000 2.261 128 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 128 V C 2.528 178.543 176.094 -0.131 0.000 1.047 128 V CA 1.968 64.244 62.300 -0.040 0.000 1.015 128 V CB -0.970 30.713 31.823 -0.233 0.000 0.642 128 V HN 0.253 nan 8.190 nan 0.000 0.446 129 A N -1.121 121.670 122.820 -0.047 0.000 1.940 129 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 129 A C 2.164 179.767 177.584 0.030 0.000 1.176 129 A CA 2.170 54.196 52.037 -0.019 0.000 0.631 129 A CB -0.785 18.230 19.000 0.025 0.000 0.814 129 A HN 0.653 nan 8.150 nan 0.000 0.446 130 Y N -0.165 120.119 120.300 -0.027 0.000 2.145 130 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 130 Y C 2.027 177.897 175.900 -0.050 0.000 1.145 130 Y CA 1.772 59.864 58.100 -0.015 0.000 1.148 130 Y CB -0.314 38.157 38.460 0.019 0.000 0.981 130 Y HN 0.260 nan 8.280 nan 0.000 0.507 131 L N 0.090 121.249 121.223 -0.108 0.000 2.083 131 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 131 L C 2.539 179.299 176.870 -0.184 0.000 1.083 131 L CA 2.056 56.745 54.840 -0.253 0.000 0.752 131 L CB -1.221 40.567 42.059 -0.451 0.000 0.899 131 L HN 0.305 nan 8.230 nan 0.000 0.433 132 V N -2.125 117.727 119.914 -0.103 0.000 2.548 132 V HA 0.038 4.158 4.120 -0.000 0.000 0.249 132 V C 2.289 178.377 176.094 -0.011 0.000 1.055 132 V CA 1.503 63.806 62.300 0.005 0.000 1.065 132 V CB -1.662 30.182 31.823 0.035 0.000 0.681 132 V HN 0.404 nan 8.190 nan 0.000 0.462 133 G N 0.244 108.994 108.800 -0.084 0.000 2.418 133 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 133 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 133 G C 1.565 176.391 174.900 -0.123 0.000 1.158 133 G CA 1.294 46.338 45.100 -0.094 0.000 0.771 133 G HN 0.469 nan 8.290 nan 0.000 0.545 134 V N 1.034 120.816 119.914 -0.220 0.000 2.407 134 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 134 V C 2.895 179.003 176.094 0.024 0.000 1.055 134 V CA 1.405 63.611 62.300 -0.157 0.000 1.049 134 V CB -0.371 31.316 31.823 -0.226 0.000 0.662 134 V HN 0.353 nan 8.190 nan 0.000 0.455 135 L N -0.427 120.822 121.223 0.044 0.000 2.093 135 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 135 L C 2.574 179.619 176.870 0.291 0.000 1.085 135 L CA 1.726 56.679 54.840 0.188 0.000 0.755 135 L CB -0.629 41.422 42.059 -0.012 0.000 0.904 135 L HN 0.388 nan 8.230 nan 0.000 0.435 136 Q N 0.122 120.031 119.800 0.181 0.000 2.020 136 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 136 Q C 2.334 178.384 176.000 0.083 0.000 0.982 136 Q CA 2.248 58.138 55.803 0.145 0.000 0.838 136 Q CB 0.066 28.855 28.738 0.084 0.000 0.899 136 Q HN 0.418 nan 8.270 nan 0.000 0.423 137 S N 0.007 115.720 115.700 0.023 0.000 2.368 137 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 137 S C 1.978 176.527 174.600 -0.085 0.000 1.030 137 S CA 1.401 59.583 58.200 -0.030 0.000 0.999 137 S CB -0.066 63.099 63.200 -0.059 0.000 0.844 137 S HN 0.309 nan 8.310 nan 0.000 0.459 138 S N -0.097 115.511 115.700 -0.153 0.000 2.492 138 S HA 0.307 4.777 4.470 -0.000 0.000 0.218 138 S C 0.636 174.826 174.600 -0.683 0.000 1.016 138 S CA 0.147 58.073 58.200 -0.456 0.000 0.916 138 S CB 0.023 62.821 63.200 -0.671 0.000 0.791 138 S HN 0.492 nan 8.310 nan 0.000 0.513 139 F N 0.845 120.803 119.950 0.013 0.000 2.746 139 F HA 0.329 4.856 4.527 -0.000 0.000 0.320 139 F C 0.201 176.075 175.800 0.122 0.000 1.097 139 F CA -0.722 57.313 58.000 0.059 0.000 1.195 139 F CB -0.043 38.984 39.000 0.044 0.000 1.056 139 F HN -0.059 nan 8.300 nan 0.000 0.562 140 D N 0.197 120.716 120.400 0.198 0.000 2.708 140 D HA -0.306 4.334 4.640 -0.000 0.000 0.236 140 D C -0.631 175.816 176.300 0.245 0.000 1.146 140 D CA 0.600 54.704 54.000 0.172 0.000 0.662 140 D CB -1.094 39.774 40.800 0.114 0.000 1.059 140 D HN 0.378 nan 8.370 nan 0.000 0.428 141 Y N 0.823 121.219 120.300 0.161 0.000 2.404 141 Y HA 0.414 4.964 4.550 -0.000 0.000 0.344 141 Y C 0.223 176.196 175.900 0.121 0.000 0.970 141 Y CA -0.865 57.334 58.100 0.165 0.000 1.180 141 Y CB 0.978 39.578 38.460 0.233 0.000 1.138 141 Y HN -0.040 nan 8.280 nan 0.000 0.510 142 S N 7.379 122.968 115.700 -0.185 0.000 2.549 142 S HA 0.093 4.562 4.470 -0.000 0.000 0.286 142 S C -1.481 173.045 174.600 -0.123 0.000 1.314 142 S CA -1.090 57.032 58.200 -0.130 0.000 1.062 142 S CB 0.770 63.886 63.200 -0.139 0.000 0.865 142 S HN 0.651 nan 8.310 nan 0.000 0.498 143 P HA -0.071 nan 4.420 nan 0.000 0.218 143 P C 1.362 178.681 177.300 0.031 0.000 1.146 143 P CA 0.964 64.095 63.100 0.052 0.000 0.813 143 P CB 0.023 31.755 31.700 0.053 0.000 0.778 144 S N -0.636 115.057 115.700 -0.012 0.000 2.420 144 S HA -0.153 4.317 4.470 -0.000 0.000 0.237 144 S C 1.549 176.143 174.600 -0.011 0.000 1.023 144 S CA 1.148 59.343 58.200 -0.008 0.000 0.991 144 S CB -0.901 62.280 63.200 -0.031 0.000 0.792 144 S HN 0.282 nan 8.310 nan 0.000 0.488 145 N N 0.848 119.499 118.700 -0.080 0.000 2.461 145 N HA 0.079 4.819 4.740 -0.000 0.000 0.188 145 N C -0.201 175.391 175.510 0.136 0.000 1.134 145 N CA 0.202 53.210 53.050 -0.070 0.000 0.878 145 N CB 0.159 38.392 38.487 -0.422 0.000 0.972 145 N HN 0.191 nan 8.380 nan 0.000 0.456 146 V N 0.592 120.622 119.914 0.193 0.000 2.472 146 V HA 0.164 4.284 4.120 -0.000 0.000 0.290 146 V C -0.160 176.119 176.094 0.308 0.000 1.037 146 V CA -0.753 61.743 62.300 0.326 0.000 0.908 146 V CB 1.673 33.714 31.823 0.365 0.000 0.985 146 V HN 0.231 nan 8.190 nan 0.000 0.454 147 H N 4.972 124.183 119.070 0.236 0.000 2.529 147 H HA 0.653 5.209 4.556 -0.000 0.000 0.348 147 H C -1.186 174.275 175.328 0.222 0.000 1.079 147 H CA -1.028 55.125 56.048 0.176 0.000 1.198 147 H CB 1.517 31.362 29.762 0.139 0.000 1.521 147 H HN 0.553 nan 8.280 nan 0.000 0.514 148 I N 7.083 127.834 120.570 0.302 0.000 2.389 148 I HA 0.227 4.397 4.170 -0.000 0.000 0.288 148 I C -0.475 175.630 176.117 -0.020 0.000 0.999 148 I CA -0.616 60.758 61.300 0.123 0.000 1.129 148 I CB 1.763 39.794 38.000 0.052 0.000 1.288 148 I HN 0.451 nan 8.210 nan 0.000 0.444 149 I N 5.375 125.840 120.570 -0.174 0.000 2.331 149 I HA 0.559 4.728 4.170 -0.000 0.000 0.292 149 I C 0.596 176.664 176.117 -0.081 0.000 0.998 149 I CA -0.129 61.036 61.300 -0.224 0.000 1.267 149 I CB 1.513 39.254 38.000 -0.431 0.000 1.386 149 I HN 0.645 nan 8.210 nan 0.000 0.476 150 G N 4.558 113.328 108.800 -0.051 0.000 2.571 150 G HA2 0.414 4.373 3.960 -0.000 0.000 0.304 150 G HA3 0.414 4.373 3.960 -0.000 0.000 0.304 150 G C -1.775 173.157 174.900 0.054 0.000 1.314 150 G CA -0.340 44.765 45.100 0.009 0.000 0.975 150 G HN 0.669 nan 8.290 nan 0.000 0.485 151 H N 1.399 120.505 119.070 0.060 0.000 2.538 151 H HA 0.579 5.135 4.556 -0.000 0.000 0.353 151 H C 0.649 176.020 175.328 0.071 0.000 1.109 151 H CA 0.368 56.429 56.048 0.021 0.000 1.192 151 H CB 2.115 31.908 29.762 0.052 0.000 1.555 151 H HN 0.926 nan 8.280 nan 0.000 0.518 152 S N 2.579 117.951 115.700 -0.547 0.000 4.116 152 S HA -0.331 4.139 4.470 -0.000 0.000 0.623 152 S C 1.245 175.820 174.600 -0.042 0.000 1.933 152 S CA 1.295 59.339 58.200 -0.262 0.000 4.224 152 S CB -1.180 61.839 63.200 -0.302 0.000 0.208 152 S HN 0.577 nan 8.310 nan 0.000 0.527 153 L N 2.840 124.167 121.223 0.173 0.000 2.265 153 L HA 0.211 4.551 4.340 -0.000 0.000 0.215 153 L C 2.533 179.440 176.870 0.062 0.000 1.117 153 L CA 2.592 57.525 54.840 0.155 0.000 0.782 153 L CB -1.383 40.886 42.059 0.349 0.000 0.914 153 L HN 0.728 nan 8.230 nan 0.000 0.441 154 G N -2.303 106.572 108.800 0.124 0.000 2.471 154 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 154 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 154 G C 1.595 176.423 174.900 -0.120 0.000 1.125 154 G CA 0.781 45.897 45.100 0.027 0.000 0.775 154 G HN 0.447 nan 8.290 nan 0.000 0.548 155 S N 0.318 115.886 115.700 -0.220 0.000 2.382 155 S HA -0.085 4.384 4.470 -0.000 0.000 0.228 155 S C 1.965 176.346 174.600 -0.364 0.000 1.027 155 S CA 0.832 58.839 58.200 -0.322 0.000 0.991 155 S CB -0.311 62.606 63.200 -0.471 0.000 0.823 155 S HN 0.550 nan 8.310 nan 0.000 0.469 156 H N 0.672 119.597 119.070 -0.241 0.000 2.535 156 H HA 0.338 4.894 4.556 -0.000 0.000 0.273 156 H C 2.303 177.539 175.328 -0.154 0.000 0.983 156 H CA 0.779 56.686 56.048 -0.235 0.000 1.238 156 H CB -0.352 29.095 29.762 -0.526 0.000 1.412 156 H HN 0.429 nan 8.280 nan 0.000 0.562 157 A N 1.368 124.110 122.820 -0.130 0.000 1.898 157 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 157 A C 2.668 180.170 177.584 -0.137 0.000 1.181 157 A CA 1.347 53.267 52.037 -0.195 0.000 0.620 157 A CB -0.617 18.142 19.000 -0.403 0.000 0.819 157 A HN 0.382 nan 8.150 nan 0.000 0.442 158 A N -0.258 122.487 122.820 -0.125 0.000 1.883 158 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 158 A C 2.434 179.987 177.584 -0.051 0.000 1.186 158 A CA 2.027 54.010 52.037 -0.090 0.000 0.624 158 A CB -1.477 17.474 19.000 -0.081 0.000 0.822 158 A HN 0.730 nan 8.150 nan 0.000 0.444 159 G N -0.410 108.370 108.800 -0.033 0.000 2.446 159 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 159 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 159 G C 1.441 176.368 174.900 0.044 0.000 1.168 159 G CA 1.471 46.580 45.100 0.016 0.000 0.771 159 G HN 0.560 nan 8.290 nan 0.000 0.551 160 E N 1.094 121.329 120.200 0.059 0.000 2.097 160 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 160 E C 2.672 179.301 176.600 0.047 0.000 1.000 160 E CA 1.695 58.146 56.400 0.084 0.000 0.804 160 E CB -0.660 29.089 29.700 0.083 0.000 0.740 160 E HN 0.319 nan 8.360 nan 0.000 0.454 161 A N -0.152 122.666 122.820 -0.002 0.000 1.930 161 A HA 0.009 4.329 4.320 -0.000 0.000 0.217 161 A C 2.441 180.018 177.584 -0.011 0.000 1.175 161 A CA 1.713 53.734 52.037 -0.025 0.000 0.627 161 A CB -1.123 17.821 19.000 -0.094 0.000 0.815 161 A HN 0.410 nan 8.150 nan 0.000 0.443 162 G N -0.682 108.117 108.800 -0.001 0.000 2.394 162 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 162 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 162 G C 1.701 176.621 174.900 0.032 0.000 1.176 162 G CA 0.880 45.990 45.100 0.017 0.000 0.786 162 G HN 0.541 nan 8.290 nan 0.000 0.533 163 R N 0.415 120.940 120.500 0.042 0.000 2.096 163 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 163 R C 2.659 178.989 176.300 0.050 0.000 1.139 163 R CA 1.589 57.721 56.100 0.053 0.000 0.952 163 R CB -0.260 30.086 30.300 0.077 0.000 0.854 163 R HN 0.264 nan 8.270 nan 0.000 0.436 164 R N -0.989 119.540 120.500 0.049 0.000 2.193 164 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 164 R C 1.622 177.942 176.300 0.033 0.000 1.110 164 R CA 1.583 57.708 56.100 0.042 0.000 0.988 164 R CB -0.004 30.322 30.300 0.043 0.000 0.871 164 R HN 0.202 nan 8.270 nan 0.000 0.458 165 T N 0.271 114.842 114.554 0.028 0.000 3.129 165 T HA 0.064 4.414 4.350 -0.000 0.000 0.251 165 T C -0.137 174.581 174.700 0.030 0.000 1.117 165 T CA 0.096 62.212 62.100 0.026 0.000 1.034 165 T CB -0.246 68.635 68.868 0.021 0.000 0.968 165 T HN 0.419 nan 8.240 nan 0.000 0.526 166 N N 0.593 119.313 118.700 0.032 0.000 2.735 166 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 166 N C 0.875 176.407 175.510 0.038 0.000 1.083 166 N CA 0.126 53.196 53.050 0.033 0.000 0.703 166 N CB -1.288 37.216 38.487 0.028 0.000 1.005 166 N HN 0.550 nan 8.380 nan 0.000 0.550 167 G N -1.439 107.387 108.800 0.042 0.000 2.166 167 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.260 167 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.260 167 G C 1.000 175.933 174.900 0.056 0.000 0.986 167 G CA 0.636 45.768 45.100 0.053 0.000 0.683 167 G HN 0.921 nan 8.290 nan 0.000 0.527 168 A N -0.764 122.083 122.820 0.046 0.000 2.119 168 A HA 0.518 4.838 4.320 -0.000 0.000 0.217 168 A C 1.515 179.130 177.584 0.051 0.000 1.153 168 A CA 1.190 53.253 52.037 0.043 0.000 0.692 168 A CB 0.163 19.184 19.000 0.035 0.000 0.799 168 A HN 1.078 nan 8.150 nan 0.000 0.458 169 V N 0.297 120.246 119.914 0.059 0.000 2.673 169 V HA 0.172 4.291 4.120 -0.000 0.000 0.303 169 V C 1.913 178.059 176.094 0.087 0.000 1.046 169 V CA 0.754 63.099 62.300 0.076 0.000 1.126 169 V CB 1.001 32.865 31.823 0.068 0.000 0.934 169 V HN 0.471 nan 8.190 nan 0.000 0.487 170 G N 4.797 113.652 108.800 0.092 0.000 2.422 170 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.218 170 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.218 170 G C 0.702 175.673 174.900 0.118 0.000 1.140 170 G CA 0.617 45.769 45.100 0.088 0.000 0.775 170 G HN 0.645 nan 8.290 nan 0.000 0.545 171 R N -1.312 119.252 120.500 0.106 0.000 2.604 171 R HA 0.548 4.888 4.340 -0.000 0.000 0.261 171 R C -2.104 174.268 176.300 0.119 0.000 1.080 171 R CA -0.694 55.442 56.100 0.059 0.000 0.917 171 R CB 1.021 31.253 30.300 -0.112 0.000 1.252 171 R HN 0.018 nan 8.270 nan 0.000 0.456 172 I N 2.679 123.277 120.570 0.047 0.000 2.498 172 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 172 I C -0.621 175.507 176.117 0.019 0.000 1.032 172 I CA -0.825 60.524 61.300 0.081 0.000 1.073 172 I CB 2.681 40.690 38.000 0.014 0.000 1.251 172 I HN 0.591 nan 8.210 nan 0.000 0.426 173 T N 4.343 118.949 114.554 0.087 0.000 2.771 173 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 173 T C 0.217 174.879 174.700 -0.063 0.000 0.982 173 T CA -0.558 61.555 62.100 0.022 0.000 0.978 173 T CB 1.401 70.345 68.868 0.126 0.000 0.930 173 T HN 0.752 nan 8.240 nan 0.000 0.447 174 G N 2.917 111.658 108.800 -0.100 0.000 2.319 174 G HA2 0.580 4.540 3.960 -0.000 0.000 0.308 174 G HA3 0.580 4.540 3.960 -0.000 0.000 0.308 174 G C -0.579 174.240 174.900 -0.136 0.000 1.117 174 G CA -0.624 44.390 45.100 -0.143 0.000 0.903 174 G HN 0.698 nan 8.290 nan 0.000 0.436 175 L N 2.710 123.876 121.223 -0.095 0.000 2.277 175 L HA 0.264 4.604 4.340 -0.000 0.000 0.284 175 L C 0.097 176.941 176.870 -0.042 0.000 1.028 175 L CA -0.758 54.048 54.840 -0.056 0.000 0.835 175 L CB 1.327 43.382 42.059 -0.007 0.000 1.215 175 L HN 0.615 nan 8.230 nan 0.000 0.425 176 D N 3.321 123.651 120.400 -0.116 0.000 2.886 176 D HA -0.129 4.510 4.640 -0.000 0.000 0.221 176 D C -2.180 174.094 176.300 -0.043 0.000 1.227 176 D CA 0.001 53.957 54.000 -0.073 0.000 0.746 176 D CB 0.134 40.954 40.800 0.033 0.000 0.935 176 D HN 0.161 nan 8.370 nan 0.000 0.399 177 P HA 0.145 nan 4.420 nan 0.000 0.265 177 P C -0.323 177.025 177.300 0.081 0.000 1.193 177 P CA -0.098 62.890 63.100 -0.187 0.000 0.765 177 P CB 0.738 32.218 31.700 -0.367 0.000 0.823 178 A N 2.971 125.891 122.820 0.165 0.000 2.546 178 A HA -0.046 4.274 4.320 -0.000 0.000 0.243 178 A C 1.546 179.373 177.584 0.405 0.000 1.063 178 A CA 0.022 52.288 52.037 0.382 0.000 0.757 178 A CB -0.426 18.836 19.000 0.437 0.000 0.991 178 A HN 0.719 nan 8.150 nan 0.000 0.503 179 E N 2.838 123.212 120.200 0.289 0.000 2.016 179 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 179 E C -1.420 175.282 176.600 0.169 0.000 0.985 179 E CA 0.381 56.904 56.400 0.205 0.000 0.802 179 E CB -0.709 29.066 29.700 0.124 0.000 0.762 179 E HN 0.578 nan 8.360 nan 0.000 0.448 180 P HA 0.031 nan 4.420 nan 0.000 0.271 180 P C -0.445 176.966 177.300 0.184 0.000 1.216 180 P CA 0.169 63.202 63.100 -0.113 0.000 0.771 180 P CB 0.663 31.959 31.700 -0.674 0.000 0.864 181 C N 1.094 120.398 119.300 0.008 0.000 4.497 181 C HA -0.172 4.288 4.460 -0.000 0.000 0.268 181 C C 0.998 175.637 174.990 -0.585 0.000 1.343 181 C CA 0.730 59.611 59.018 -0.229 0.000 1.742 181 C CB -3.152 24.432 27.740 -0.260 0.000 1.450 181 C HN 0.674 nan 8.230 nan 0.000 0.733 182 F N -1.657 118.240 119.950 -0.088 0.000 2.767 182 F HA 0.214 4.741 4.527 -0.000 0.000 0.329 182 F C 1.077 176.830 175.800 -0.078 0.000 0.912 182 F CA 0.280 58.174 58.000 -0.177 0.000 1.115 182 F CB -0.306 38.404 39.000 -0.485 0.000 0.936 182 F HN 0.191 nan 8.300 nan 0.000 0.624 183 Q N 1.000 120.897 119.800 0.161 0.000 2.300 183 Q HA 0.374 4.714 4.340 -0.000 0.000 0.280 183 Q C 1.170 177.209 176.000 0.065 0.000 1.033 183 Q CA 1.206 57.085 55.803 0.128 0.000 0.903 183 Q CB 0.623 29.437 28.738 0.126 0.000 1.195 183 Q HN 0.578 nan 8.270 nan 0.000 0.386 184 G N 2.538 111.374 108.800 0.060 0.000 2.162 184 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 184 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 184 G C 0.171 175.069 174.900 -0.003 0.000 0.976 184 G CA 0.491 45.608 45.100 0.028 0.000 0.655 184 G HN 0.870 nan 8.290 nan 0.000 0.533 185 T N -1.220 113.326 114.554 -0.012 0.000 2.847 185 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 185 T C -1.825 172.842 174.700 -0.055 0.000 0.984 185 T CA -1.259 60.806 62.100 -0.057 0.000 0.988 185 T CB 1.851 70.659 68.868 -0.100 0.000 1.040 185 T HN 0.063 nan 8.240 nan 0.000 0.528 186 P HA 0.214 nan 4.420 nan 0.000 0.270 186 P C 0.564 177.813 177.300 -0.086 0.000 1.227 186 P CA -0.248 62.794 63.100 -0.095 0.000 0.788 186 P CB 0.310 31.925 31.700 -0.142 0.000 0.926 187 E N 0.259 120.421 120.200 -0.063 0.000 2.219 187 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 187 E C 1.572 178.140 176.600 -0.053 0.000 0.998 187 E CA 0.823 57.202 56.400 -0.036 0.000 0.818 187 E CB -0.749 28.936 29.700 -0.025 0.000 0.741 187 E HN 0.276 nan 8.360 nan 0.000 0.477 188 L N -0.397 120.744 121.223 -0.136 0.000 2.079 188 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 188 L C 1.862 178.584 176.870 -0.247 0.000 1.081 188 L CA 1.469 56.172 54.840 -0.228 0.000 0.752 188 L CB -0.139 41.660 42.059 -0.433 0.000 0.896 188 L HN 0.041 nan 8.230 nan 0.000 0.433 189 V N -0.433 119.350 119.914 -0.218 0.000 2.992 189 V HA 0.060 4.180 4.120 -0.000 0.000 0.250 189 V C 1.234 177.422 176.094 0.156 0.000 1.090 189 V CA 0.921 63.169 62.300 -0.086 0.000 1.101 189 V CB -0.422 31.286 31.823 -0.191 0.000 0.743 189 V HN 0.552 nan 8.190 nan 0.000 0.468 190 R N -0.611 119.967 120.500 0.129 0.000 2.950 190 R HA 0.645 4.985 4.340 -0.000 0.000 0.253 190 R C -0.912 175.502 176.300 0.190 0.000 1.168 190 R CA -0.986 55.245 56.100 0.219 0.000 1.014 190 R CB 1.045 31.460 30.300 0.191 0.000 1.228 190 R HN -0.004 nan 8.270 nan 0.000 0.487 191 L N 1.731 123.117 121.223 0.271 0.000 2.410 191 L HA 0.267 4.607 4.340 -0.000 0.000 0.273 191 L C -1.137 175.777 176.870 0.073 0.000 1.152 191 L CA 1.045 55.952 54.840 0.112 0.000 0.855 191 L CB 0.237 42.300 42.059 0.008 0.000 1.129 191 L HN 0.932 nan 8.230 nan 0.000 0.463 192 D N 2.815 123.229 120.400 0.024 0.000 2.639 192 D HA 0.431 5.071 4.640 -0.000 0.000 0.271 192 D C -2.627 173.642 176.300 -0.052 0.000 1.254 192 D CA -1.163 52.836 54.000 -0.002 0.000 0.810 192 D CB 1.209 42.015 40.800 0.011 0.000 1.351 192 D HN 0.156 nan 8.370 nan 0.000 0.427 193 P HA -0.126 nan 4.420 nan 0.000 0.218 193 P C 1.226 178.465 177.300 -0.100 0.000 1.148 193 P CA 1.661 64.604 63.100 -0.261 0.000 0.822 193 P CB -0.026 31.413 31.700 -0.435 0.000 0.784 194 S N -1.598 114.087 115.700 -0.025 0.000 2.555 194 S HA -0.102 4.368 4.470 -0.000 0.000 0.230 194 S C 1.402 176.027 174.600 0.041 0.000 0.978 194 S CA 0.856 59.074 58.200 0.030 0.000 0.934 194 S CB -0.990 62.225 63.200 0.025 0.000 0.766 194 S HN 0.078 nan 8.310 nan 0.000 0.533 195 D N 1.864 122.281 120.400 0.028 0.000 2.347 195 D HA 0.393 5.033 4.640 -0.000 0.000 0.215 195 D C 0.781 177.111 176.300 0.050 0.000 0.976 195 D CA 0.913 54.934 54.000 0.036 0.000 0.884 195 D CB 0.340 41.154 40.800 0.024 0.000 0.915 195 D HN 0.625 nan 8.370 nan 0.000 0.526 196 A N -0.522 122.344 122.820 0.077 0.000 2.588 196 A HA 0.330 4.650 4.320 -0.000 0.000 0.290 196 A C 0.453 178.137 177.584 0.167 0.000 1.136 196 A CA -0.518 51.579 52.037 0.101 0.000 0.681 196 A CB 0.820 19.873 19.000 0.088 0.000 1.282 196 A HN -0.173 nan 8.150 nan 0.000 0.421 197 Q N -0.944 118.951 119.800 0.158 0.000 2.167 197 Q HA 0.004 4.344 4.340 -0.000 0.000 0.202 197 Q C -0.576 175.586 176.000 0.271 0.000 0.970 197 Q CA 1.576 57.480 55.803 0.169 0.000 0.855 197 Q CB 0.100 28.901 28.738 0.106 0.000 0.911 197 Q HN 0.545 nan 8.270 nan 0.000 0.438 198 F N 0.083 120.103 119.950 0.116 0.000 2.585 198 F HA 0.407 4.934 4.527 -0.000 0.000 0.319 198 F C -1.661 174.280 175.800 0.235 0.000 1.165 198 F CA -1.465 56.624 58.000 0.148 0.000 0.949 198 F CB 1.371 40.378 39.000 0.011 0.000 1.218 198 F HN -0.412 nan 8.300 nan 0.000 0.453 199 V N 6.272 126.118 119.914 -0.113 0.000 2.487 199 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 199 V C -1.148 174.660 176.094 -0.477 0.000 1.028 199 V CA -0.644 61.468 62.300 -0.313 0.000 0.860 199 V CB 1.841 33.582 31.823 -0.137 0.000 0.991 199 V HN 0.704 nan 8.190 nan 0.000 0.427 200 D N 4.060 124.189 120.400 -0.452 0.000 2.619 200 D HA 0.631 5.271 4.640 -0.000 0.000 0.241 200 D C -1.070 175.206 176.300 -0.040 0.000 1.087 200 D CA -0.518 53.389 54.000 -0.156 0.000 0.851 200 D CB 2.585 43.341 40.800 -0.073 0.000 1.474 200 D HN 0.222 nan 8.370 nan 0.000 0.478 201 V N 1.672 121.613 119.914 0.044 0.000 2.656 201 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 201 V C 0.029 176.088 176.094 -0.057 0.000 1.051 201 V CA -0.831 61.414 62.300 -0.091 0.000 0.893 201 V CB 1.977 33.678 31.823 -0.203 0.000 0.999 201 V HN 0.547 nan 8.190 nan 0.000 0.426 202 I N 4.162 124.632 120.570 -0.166 0.000 2.339 202 I HA 0.416 4.586 4.170 -0.000 0.000 0.290 202 I C -0.460 175.498 176.117 -0.265 0.000 0.994 202 I CA -0.479 60.742 61.300 -0.132 0.000 1.191 202 I CB 0.994 38.938 38.000 -0.094 0.000 1.343 202 I HN 0.580 nan 8.210 nan 0.000 0.458 203 H N 5.126 124.076 119.070 -0.199 0.000 2.556 203 H HA 0.245 4.801 4.556 -0.000 0.000 0.310 203 H C 0.445 175.763 175.328 -0.018 0.000 1.057 203 H CA -0.065 55.887 56.048 -0.160 0.000 1.264 203 H CB 1.536 31.062 29.762 -0.393 0.000 1.404 203 H HN 0.666 nan 8.280 nan 0.000 0.462 204 T N -1.118 113.509 114.554 0.120 0.000 3.058 204 T HA 0.013 4.363 4.350 -0.000 0.000 0.278 204 T C 0.379 175.157 174.700 0.129 0.000 0.974 204 T CA -0.271 61.895 62.100 0.110 0.000 0.893 204 T CB 0.348 69.218 68.868 0.002 0.000 1.138 204 T HN 0.338 nan 8.240 nan 0.000 0.529 205 D N 0.282 120.793 120.400 0.186 0.000 3.100 205 D HA 0.367 5.007 4.640 -0.000 0.000 0.350 205 D C 0.738 177.165 176.300 0.212 0.000 1.310 205 D CA -0.403 53.714 54.000 0.194 0.000 0.741 205 D CB -0.238 40.711 40.800 0.248 0.000 1.248 205 D HN 0.277 nan 8.370 nan 0.000 0.527 206 I N 0.288 120.981 120.570 0.206 0.000 3.001 206 I HA 0.021 4.191 4.170 -0.000 0.000 0.268 206 I C 1.234 177.445 176.117 0.157 0.000 1.267 206 I CA 0.199 61.627 61.300 0.212 0.000 1.472 206 I CB -0.082 38.068 38.000 0.249 0.000 1.089 206 I HN 0.231 nan 8.210 nan 0.000 0.468 207 A N 1.627 124.521 122.820 0.123 0.000 2.448 207 A HA 0.209 4.529 4.320 -0.000 0.000 0.239 207 A C -2.168 175.463 177.584 0.077 0.000 1.080 207 A CA -0.929 51.158 52.037 0.083 0.000 0.779 207 A CB -0.605 18.428 19.000 0.055 0.000 1.026 207 A HN -0.003 nan 8.150 nan 0.000 0.499 208 P HA -0.036 nan 4.420 nan 0.000 0.261 208 P C 0.345 177.652 177.300 0.011 0.000 1.173 208 P CA 0.287 63.413 63.100 0.044 0.000 0.760 208 P CB 0.139 31.850 31.700 0.019 0.000 0.783 209 F N 4.640 124.536 119.950 -0.089 0.000 2.171 209 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 209 F C 0.846 176.563 175.800 -0.138 0.000 1.090 209 F CA 1.313 59.207 58.000 -0.178 0.000 1.293 209 F CB 0.214 39.023 39.000 -0.317 0.000 1.013 209 F HN 0.187 nan 8.300 nan 0.000 0.486 210 I N 2.420 122.933 120.570 -0.095 0.000 2.362 210 I HA 0.220 4.390 4.170 -0.000 0.000 0.289 210 I C -1.636 174.432 176.117 -0.081 0.000 0.994 210 I CA -1.528 59.694 61.300 -0.129 0.000 1.158 210 I CB 1.674 39.654 38.000 -0.033 0.000 1.315 210 I HN -0.068 nan 8.210 nan 0.000 0.451 211 P HA 0.170 nan 4.420 nan 0.000 0.267 211 P C 0.364 177.560 177.300 -0.173 0.000 1.289 211 P CA 0.283 63.302 63.100 -0.136 0.000 0.866 211 P CB 0.312 31.963 31.700 -0.081 0.000 1.309 212 N N 0.442 119.051 118.700 -0.152 0.000 2.494 212 N HA 0.046 4.785 4.740 -0.000 0.000 0.182 212 N C 0.445 175.857 175.510 -0.163 0.000 1.076 212 N CA 0.237 53.216 53.050 -0.119 0.000 0.908 212 N CB -0.602 37.852 38.487 -0.055 0.000 0.967 212 N HN -0.117 nan 8.380 nan 0.000 0.449 213 L N -1.054 119.945 121.223 -0.372 0.000 4.040 213 L HA -0.165 4.175 4.340 -0.000 0.000 0.410 213 L C 0.539 177.387 176.870 -0.037 0.000 1.187 213 L CA 0.683 55.233 54.840 -0.484 0.000 0.956 213 L CB -2.074 39.892 42.059 -0.155 0.000 2.022 213 L HN 0.206 nan 8.230 nan 0.000 0.897 214 G N -1.411 107.400 108.800 0.017 0.000 2.365 214 G HA2 0.320 4.280 3.960 -0.000 0.000 0.293 214 G HA3 0.320 4.280 3.960 -0.000 0.000 0.293 214 G C 0.467 175.540 174.900 0.288 0.000 1.128 214 G CA -0.474 44.730 45.100 0.174 0.000 0.971 214 G HN 0.157 nan 8.290 nan 0.000 0.422 215 F N 2.394 122.492 119.950 0.246 0.000 2.661 215 F HA 0.178 4.705 4.527 -0.000 0.000 0.298 215 F C 1.850 177.679 175.800 0.048 0.000 1.137 215 F CA 0.694 58.724 58.000 0.050 0.000 1.454 215 F CB 0.354 39.084 39.000 -0.451 0.000 1.103 215 F HN 0.476 nan 8.300 nan 0.000 0.577 216 G N -0.325 108.668 108.800 0.322 0.000 2.434 216 G HA2 0.436 4.396 3.960 -0.000 0.000 0.330 216 G HA3 0.436 4.396 3.960 -0.000 0.000 0.330 216 G C -0.510 174.545 174.900 0.259 0.000 1.155 216 G CA -0.787 44.496 45.100 0.305 0.000 0.917 216 G HN -0.076 nan 8.290 nan 0.000 0.493 217 M N 1.467 121.220 119.600 0.255 0.000 2.246 217 M HA 0.056 4.536 4.480 -0.000 0.000 0.350 217 M C 1.638 178.140 176.300 0.336 0.000 1.406 217 M CA -0.215 55.247 55.300 0.269 0.000 1.089 217 M CB 1.299 34.055 32.600 0.260 0.000 1.782 217 M HN 0.683 nan 8.290 nan 0.000 0.457 218 S N 1.379 117.227 115.700 0.247 0.000 2.425 218 S HA -0.067 4.403 4.470 -0.000 0.000 0.225 218 S C 0.822 175.539 174.600 0.195 0.000 1.024 218 S CA 0.006 58.336 58.200 0.216 0.000 0.951 218 S CB -0.116 63.171 63.200 0.145 0.000 0.796 218 S HN 0.804 nan 8.310 nan 0.000 0.498 219 Q N 2.972 122.888 119.800 0.194 0.000 2.315 219 Q HA 0.080 4.420 4.340 -0.000 0.000 0.289 219 Q C -0.278 175.868 176.000 0.244 0.000 1.044 219 Q CA 0.167 56.077 55.803 0.178 0.000 0.920 219 Q CB 0.382 29.211 28.738 0.151 0.000 1.214 219 Q HN 0.533 nan 8.270 nan 0.000 0.392 220 T N 0.748 115.422 114.554 0.201 0.000 2.919 220 T HA 0.491 4.840 4.350 -0.000 0.000 0.302 220 T C 0.355 175.156 174.700 0.169 0.000 1.031 220 T CA -0.150 62.088 62.100 0.231 0.000 1.127 220 T CB 1.454 70.430 68.868 0.181 0.000 0.952 220 T HN 0.620 nan 8.240 nan 0.000 0.540 221 A N 1.624 124.528 122.820 0.140 0.000 2.628 221 A HA 0.715 5.035 4.320 -0.000 0.000 0.267 221 A C 0.779 178.356 177.584 -0.011 0.000 1.159 221 A CA -0.039 52.032 52.037 0.057 0.000 0.972 221 A CB 0.169 19.197 19.000 0.047 0.000 1.211 221 A HN 1.215 nan 8.150 nan 0.000 0.576 222 G N -2.266 106.531 108.800 -0.005 0.000 2.818 222 G HA2 0.456 4.416 3.960 -0.000 0.000 0.286 222 G HA3 0.456 4.416 3.960 -0.000 0.000 0.286 222 G C 0.159 175.031 174.900 -0.047 0.000 1.364 222 G CA -0.275 44.787 45.100 -0.064 0.000 0.938 222 G HN 0.134 nan 8.290 nan 0.000 0.490 223 H N -0.866 118.274 119.070 0.116 0.000 2.363 223 H HA 0.112 4.668 4.556 -0.000 0.000 0.301 223 H C 0.463 175.925 175.328 0.224 0.000 1.074 223 H CA 0.999 57.166 56.048 0.200 0.000 1.354 223 H CB 0.172 30.134 29.762 0.332 0.000 1.397 223 H HN -0.002 nan 8.280 nan 0.000 0.516 224 L N 1.697 123.116 121.223 0.326 0.000 2.322 224 L HA 0.326 4.666 4.340 -0.000 0.000 0.281 224 L C -0.898 176.015 176.870 0.072 0.000 1.014 224 L CA -0.557 54.410 54.840 0.212 0.000 0.815 224 L CB 2.047 44.225 42.059 0.199 0.000 1.247 224 L HN -0.079 nan 8.230 nan 0.000 0.421 225 D N 2.533 122.932 120.400 -0.001 0.000 2.549 225 D HA 0.489 5.129 4.640 -0.000 0.000 0.251 225 D C -1.064 175.138 176.300 -0.163 0.000 1.153 225 D CA -0.118 53.883 54.000 0.002 0.000 0.861 225 D CB 1.540 42.419 40.800 0.132 0.000 1.207 225 D HN 0.107 nan 8.370 nan 0.000 0.543 226 F N 1.862 121.748 119.950 -0.106 0.000 2.408 226 F HA 0.461 4.988 4.527 -0.000 0.000 0.344 226 F C 0.058 175.630 175.800 -0.381 0.000 1.112 226 F CA -0.777 57.145 58.000 -0.130 0.000 1.096 226 F CB 0.754 39.703 39.000 -0.085 0.000 1.129 226 F HN 0.286 nan 8.300 nan 0.000 0.486 227 F N 3.944 123.889 119.950 -0.007 0.000 2.471 227 F HA 0.297 4.824 4.527 -0.000 0.000 0.318 227 F C -2.271 173.542 175.800 0.021 0.000 1.308 227 F CA -2.795 55.198 58.000 -0.011 0.000 1.162 227 F CB 0.039 38.956 39.000 -0.138 0.000 1.383 227 F HN 0.168 nan 8.300 nan 0.000 0.552 228 P HA -0.068 nan 4.420 nan 0.000 0.264 228 P C 0.025 177.364 177.300 0.066 0.000 1.183 228 P CA 0.507 63.658 63.100 0.084 0.000 0.763 228 P CB 0.662 32.343 31.700 -0.032 0.000 0.807 229 N N 2.192 120.937 118.700 0.075 0.000 2.713 229 N HA -0.248 4.492 4.740 -0.000 0.000 0.251 229 N C 1.123 176.332 175.510 -0.502 0.000 1.117 229 N CA 1.843 54.901 53.050 0.015 0.000 0.770 229 N CB -1.980 36.575 38.487 0.114 0.000 1.137 229 N HN 0.876 nan 8.380 nan 0.000 0.566 230 G N -1.709 106.621 108.800 -0.784 0.000 2.213 230 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.236 230 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.236 230 G C 1.090 175.950 174.900 -0.067 0.000 0.991 230 G CA 1.001 45.615 45.100 -0.810 0.000 0.629 230 G HN 1.560 nan 8.290 nan 0.000 0.517 231 G N -0.382 108.456 108.800 0.064 0.000 2.205 231 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 231 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 231 G C 1.052 176.050 174.900 0.162 0.000 0.980 231 G CA 1.607 46.831 45.100 0.206 0.000 0.632 231 G HN 1.054 nan 8.290 nan 0.000 0.533 232 K N 0.419 120.878 120.400 0.098 0.000 2.262 232 K HA 0.194 4.514 4.320 -0.000 0.000 0.200 232 K C 0.208 176.854 176.600 0.078 0.000 1.058 232 K CA 0.836 57.180 56.287 0.094 0.000 0.974 232 K CB 0.431 32.976 32.500 0.076 0.000 0.910 232 K HN 0.480 nan 8.250 nan 0.000 0.484 233 E N 1.368 121.609 120.200 0.068 0.000 2.283 233 E HA 0.232 4.582 4.350 -0.000 0.000 0.258 233 E C -0.953 175.698 176.600 0.085 0.000 0.893 233 E CA -0.379 56.062 56.400 0.067 0.000 0.798 233 E CB 1.664 31.404 29.700 0.067 0.000 1.242 233 E HN 0.014 nan 8.360 nan 0.000 0.414 234 M N 3.835 123.486 119.600 0.086 0.000 2.233 234 M HA 0.325 4.805 4.480 -0.000 0.000 0.355 234 M C -2.282 174.102 176.300 0.139 0.000 1.191 234 M CA -2.909 52.471 55.300 0.132 0.000 1.101 234 M CB 0.085 32.755 32.600 0.116 0.000 1.592 234 M HN 0.196 nan 8.290 nan 0.000 0.461 235 P HA 0.113 nan 4.420 nan 0.000 0.265 235 P C 0.796 178.201 177.300 0.174 0.000 1.193 235 P CA 0.736 63.938 63.100 0.169 0.000 0.765 235 P CB 0.500 32.316 31.700 0.192 0.000 0.823 236 G N 1.317 110.191 108.800 0.124 0.000 2.176 236 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 236 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 236 G C 0.171 175.115 174.900 0.074 0.000 0.979 236 G CA -0.044 45.119 45.100 0.106 0.000 0.641 236 G HN 0.688 nan 8.290 nan 0.000 0.530 237 c N 0.850 119.486 118.600 0.059 0.000 2.351 237 c HA 0.768 5.337 4.570 -0.000 0.000 0.359 237 c C 0.550 174.644 174.090 0.006 0.000 1.193 237 c CA -0.641 55.699 56.329 0.018 0.000 2.270 237 c CB 1.429 43.937 42.510 -0.002 0.000 2.369 237 c HN 0.624 nan 8.230 nan 0.000 0.553 238 Q N 1.209 120.996 119.800 -0.022 0.000 2.222 238 Q HA 0.451 4.790 4.340 -0.000 0.000 0.252 238 Q C -0.346 175.628 176.000 -0.044 0.000 0.926 238 Q CA -0.112 55.675 55.803 -0.026 0.000 0.899 238 Q CB 0.675 29.394 28.738 -0.033 0.000 1.250 238 Q HN 0.466 nan 8.270 nan 0.000 0.441 239 K N 1.381 121.762 120.400 -0.031 0.000 2.110 239 K HA 0.302 4.621 4.320 -0.000 0.000 0.263 239 K C -0.575 175.995 176.600 -0.051 0.000 0.975 239 K CA -0.649 55.618 56.287 -0.035 0.000 0.895 239 K CB 0.808 33.302 32.500 -0.010 0.000 1.060 239 K HN 0.607 nan 8.250 nan 0.000 0.448 240 N N 1.535 120.198 118.700 -0.061 0.000 2.514 240 N HA 0.078 4.818 4.740 -0.000 0.000 0.277 240 N C -0.693 174.800 175.510 -0.028 0.000 1.126 240 N CA -0.206 52.810 53.050 -0.055 0.000 0.978 240 N CB 1.404 39.859 38.487 -0.053 0.000 1.106 240 N HN 0.194 nan 8.380 nan 0.000 0.461 241 V N 4.075 123.979 119.914 -0.016 0.000 2.521 241 V HA 0.049 4.169 4.120 -0.000 0.000 0.286 241 V C 0.964 177.043 176.094 -0.026 0.000 1.034 241 V CA -0.519 61.773 62.300 -0.014 0.000 1.045 241 V CB 0.437 32.257 31.823 -0.006 0.000 0.974 241 V HN 0.426 nan 8.190 nan 0.000 0.480 242 L N 3.973 125.176 121.223 -0.035 0.000 2.461 242 L HA 0.499 4.839 4.340 -0.000 0.000 0.272 242 L C 0.006 176.843 176.870 -0.054 0.000 1.197 242 L CA 0.488 55.294 54.840 -0.057 0.000 0.836 242 L CB 0.775 42.804 42.059 -0.050 0.000 1.105 242 L HN 0.562 nan 8.230 nan 0.000 0.477 243 S N 1.557 117.210 115.700 -0.078 0.000 2.614 243 S HA 0.274 4.744 4.470 -0.000 0.000 0.288 243 S C 0.205 174.763 174.600 -0.069 0.000 1.137 243 S CA -0.641 57.524 58.200 -0.059 0.000 0.992 243 S CB 2.087 65.255 63.200 -0.053 0.000 1.026 243 S HN 0.791 nan 8.310 nan 0.000 0.486 244 Q N 2.123 121.896 119.800 -0.045 0.000 2.230 244 Q HA 0.089 4.429 4.340 -0.000 0.000 0.202 244 Q C 0.724 176.702 176.000 -0.038 0.000 0.963 244 Q CA 1.003 56.782 55.803 -0.042 0.000 0.866 244 Q CB -0.803 27.919 28.738 -0.025 0.000 0.931 244 Q HN 0.830 nan 8.270 nan 0.000 0.452 245 I N -2.213 118.338 120.570 -0.030 0.000 2.437 245 I HA 0.688 4.858 4.170 -0.000 0.000 0.298 245 I C -0.632 175.467 176.117 -0.030 0.000 0.984 245 I CA -1.595 59.693 61.300 -0.020 0.000 1.214 245 I CB 1.939 39.936 38.000 -0.006 0.000 1.365 245 I HN -0.126 nan 8.210 nan 0.000 0.469 246 V N 4.022 123.924 119.914 -0.019 0.000 2.777 246 V HA 0.330 4.450 4.120 -0.000 0.000 0.306 246 V C -1.523 174.592 176.094 0.035 0.000 1.112 246 V CA -0.330 61.959 62.300 -0.018 0.000 0.917 246 V CB 2.056 33.819 31.823 -0.101 0.000 1.018 246 V HN 0.918 nan 8.190 nan 0.000 0.426 247 D N 5.607 126.037 120.400 0.050 0.000 2.468 247 D HA 0.332 4.972 4.640 -0.000 0.000 0.218 247 D C 1.236 177.598 176.300 0.104 0.000 1.155 247 D CA -0.144 53.899 54.000 0.072 0.000 0.924 247 D CB 0.644 41.486 40.800 0.070 0.000 1.029 247 D HN 0.527 nan 8.370 nan 0.000 0.515 248 I N 1.795 122.426 120.570 0.102 0.000 2.286 248 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 248 I C 1.294 177.504 176.117 0.155 0.000 1.115 248 I CA 0.770 62.117 61.300 0.078 0.000 1.392 248 I CB -0.043 37.912 38.000 -0.074 0.000 1.065 248 I HN 0.315 nan 8.210 nan 0.000 0.418 249 D N 1.153 121.656 120.400 0.171 0.000 2.183 249 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 249 D C 2.244 178.692 176.300 0.247 0.000 0.969 249 D CA 1.445 55.592 54.000 0.244 0.000 0.842 249 D CB -0.384 40.524 40.800 0.181 0.000 0.957 249 D HN 0.400 nan 8.370 nan 0.000 0.484 250 G N 1.307 110.214 108.800 0.178 0.000 2.433 250 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 250 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 250 G C 1.817 176.831 174.900 0.191 0.000 1.186 250 G CA 0.309 45.502 45.100 0.156 0.000 0.779 250 G HN 0.222 nan 8.290 nan 0.000 0.543 251 I N -0.740 119.948 120.570 0.197 0.000 2.127 251 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 251 I C 2.583 178.910 176.117 0.350 0.000 1.075 251 I CA 1.365 62.788 61.300 0.204 0.000 1.334 251 I CB -0.301 37.744 38.000 0.075 0.000 1.040 251 I HN 0.381 nan 8.210 nan 0.000 0.405 252 W N 1.772 123.208 121.300 0.226 0.000 2.342 252 W HA -0.244 4.415 4.660 -0.000 0.000 0.297 252 W C 2.085 178.753 176.519 0.248 0.000 1.213 252 W CA 1.487 59.031 57.345 0.332 0.000 1.251 252 W CB -0.081 29.592 29.460 0.355 0.000 1.136 252 W HN 0.288 nan 8.180 nan 0.000 0.526 253 Q N -0.758 119.172 119.800 0.217 0.000 2.403 253 Q HA 0.109 4.449 4.340 -0.000 0.000 0.203 253 Q C 1.231 177.230 176.000 -0.001 0.000 0.932 253 Q CA 0.659 56.484 55.803 0.037 0.000 0.945 253 Q CB -0.033 28.777 28.738 0.121 0.000 1.045 253 Q HN 0.358 nan 8.270 nan 0.000 0.511 254 G N 1.504 110.354 108.800 0.083 0.000 2.212 254 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.255 254 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.255 254 G C 0.570 175.520 174.900 0.083 0.000 1.062 254 G CA 0.678 45.833 45.100 0.091 0.000 0.815 254 G HN 0.444 nan 8.290 nan 0.000 0.497 255 T N -3.758 110.857 114.554 0.101 0.000 2.985 255 T HA 0.436 4.786 4.350 -0.000 0.000 0.254 255 T C 0.993 175.751 174.700 0.098 0.000 1.021 255 T CA -0.019 62.131 62.100 0.083 0.000 0.957 255 T CB 0.816 69.725 68.868 0.069 0.000 1.047 255 T HN 0.315 nan 8.240 nan 0.000 0.511 256 R N 2.047 122.624 120.500 0.129 0.000 2.720 256 R HA 0.452 4.791 4.340 -0.000 0.000 0.272 256 R C -0.828 175.576 176.300 0.173 0.000 0.991 256 R CA -0.738 55.440 56.100 0.130 0.000 1.010 256 R CB 0.658 31.033 30.300 0.125 0.000 1.141 256 R HN 0.362 nan 8.270 nan 0.000 0.494 257 D N 1.688 122.182 120.400 0.157 0.000 2.425 257 D HA 0.114 4.753 4.640 -0.000 0.000 0.247 257 D C -0.585 175.888 176.300 0.287 0.000 1.147 257 D CA 0.890 54.997 54.000 0.178 0.000 0.879 257 D CB 0.517 41.386 40.800 0.115 0.000 1.179 257 D HN 0.131 nan 8.370 nan 0.000 0.456 258 F N 1.185 121.189 119.950 0.090 0.000 2.605 258 F HA 0.396 4.923 4.527 -0.000 0.000 0.320 258 F C -1.380 174.459 175.800 0.065 0.000 1.159 258 F CA -1.123 56.924 58.000 0.078 0.000 0.999 258 F CB 1.383 40.451 39.000 0.114 0.000 1.258 258 F HN 0.289 nan 8.300 nan 0.000 0.464 259 A N 4.284 126.763 122.820 -0.568 0.000 2.316 259 A HA 0.646 4.966 4.320 -0.000 0.000 0.311 259 A C 0.514 177.572 177.584 -0.876 0.000 1.339 259 A CA 0.204 51.961 52.037 -0.467 0.000 0.960 259 A CB 0.145 18.975 19.000 -0.282 0.000 1.152 259 A HN 1.307 nan 8.150 nan 0.000 0.547 260 A N 1.819 124.297 122.820 -0.570 0.000 2.251 260 A HA 0.079 4.399 4.320 -0.000 0.000 0.209 260 A C 1.912 179.407 177.584 -0.148 0.000 1.187 260 A CA 0.916 52.735 52.037 -0.362 0.000 0.823 260 A CB -0.917 18.124 19.000 0.067 0.000 0.846 260 A HN 1.037 nan 8.150 nan 0.000 0.486 261 c N 0.292 118.797 118.600 -0.157 0.000 2.376 261 c HA -0.222 4.348 4.570 -0.000 0.000 0.275 261 c C 2.569 176.573 174.090 -0.143 0.000 1.200 261 c CA 1.939 58.191 56.329 -0.128 0.000 1.756 261 c CB -1.308 41.145 42.510 -0.095 0.000 2.050 261 c HN 0.679 nan 8.230 nan 0.000 0.460 262 N N -0.335 118.305 118.700 -0.101 0.000 2.069 262 N HA -0.159 4.581 4.740 -0.000 0.000 0.191 262 N C 1.568 177.060 175.510 -0.030 0.000 1.031 262 N CA 1.976 54.993 53.050 -0.056 0.000 0.852 262 N CB -0.973 37.518 38.487 0.006 0.000 1.018 262 N HN 0.751 nan 8.380 nan 0.000 0.423 263 H N 0.788 119.818 119.070 -0.067 0.000 2.387 263 H HA 0.082 4.637 4.556 -0.000 0.000 0.299 263 H C 1.901 177.188 175.328 -0.067 0.000 1.090 263 H CA 1.271 57.326 56.048 0.012 0.000 1.332 263 H CB -0.220 29.595 29.762 0.089 0.000 1.386 263 H HN 0.144 nan 8.280 nan 0.000 0.516 264 L N -0.739 120.332 121.223 -0.253 0.000 2.341 264 L HA -0.020 4.320 4.340 -0.000 0.000 0.214 264 L C 2.427 178.596 176.870 -1.168 0.000 1.115 264 L CA 0.295 54.645 54.840 -0.816 0.000 0.820 264 L CB -0.292 41.377 42.059 -0.651 0.000 0.944 264 L HN 0.107 nan 8.230 nan 0.000 0.452 265 R N 0.917 120.938 120.500 -0.799 0.000 2.139 265 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 265 R C 2.574 178.127 176.300 -1.245 0.000 1.145 265 R CA 1.686 57.135 56.100 -1.085 0.000 0.976 265 R CB -0.914 28.816 30.300 -0.950 0.000 0.866 265 R HN 0.563 nan 8.270 nan 0.000 0.449 266 S N 0.574 115.806 115.700 -0.780 0.000 2.359 266 S HA -0.217 4.253 4.470 -0.000 0.000 0.224 266 S C 2.074 176.406 174.600 -0.446 0.000 1.035 266 S CA 1.542 59.460 58.200 -0.471 0.000 1.018 266 S CB -0.911 62.146 63.200 -0.239 0.000 0.876 266 S HN 0.569 nan 8.310 nan 0.000 0.448 267 Y N 1.432 121.343 120.300 -0.648 0.000 2.457 267 Y HA 0.397 4.947 4.550 -0.000 0.000 0.292 267 Y C 1.945 177.600 175.900 -0.408 0.000 1.125 267 Y CA 0.105 57.849 58.100 -0.593 0.000 1.254 267 Y CB -0.483 37.283 38.460 -1.157 0.000 1.012 267 Y HN 0.091 nan 8.280 nan 0.000 0.555 268 K N -0.336 119.715 120.400 -0.581 0.000 2.103 268 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 268 K C 1.576 178.022 176.600 -0.256 0.000 1.052 268 K CA 1.323 57.398 56.287 -0.354 0.000 0.945 268 K CB -0.348 31.825 32.500 -0.545 0.000 0.722 268 K HN 0.281 nan 8.250 nan 0.000 0.443 269 Y N -0.235 119.776 120.300 -0.482 0.000 2.163 269 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 269 Y C 2.297 177.898 175.900 -0.498 0.000 1.136 269 Y CA 0.484 58.255 58.100 -0.549 0.000 1.147 269 Y CB -1.114 36.996 38.460 -0.583 0.000 0.987 269 Y HN 0.085 nan 8.280 nan 0.000 0.509 270 Y N 0.993 121.138 120.300 -0.258 0.000 2.128 270 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 270 Y C 2.505 178.322 175.900 -0.138 0.000 1.154 270 Y CA 2.376 60.343 58.100 -0.222 0.000 1.149 270 Y CB -0.713 37.666 38.460 -0.135 0.000 0.976 270 Y HN 0.100 nan 8.280 nan 0.000 0.505 271 T N -0.128 114.527 114.554 0.168 0.000 2.720 271 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 271 T C 1.318 176.067 174.700 0.081 0.000 1.037 271 T CA 1.712 63.896 62.100 0.139 0.000 1.144 271 T CB -0.351 68.615 68.868 0.163 0.000 0.864 271 T HN 0.326 nan 8.240 nan 0.000 0.444 272 D N 0.937 121.408 120.400 0.118 0.000 2.224 272 D HA -0.023 4.617 4.640 -0.000 0.000 0.205 272 D C 2.422 178.840 176.300 0.195 0.000 0.965 272 D CA 0.991 55.125 54.000 0.223 0.000 0.852 272 D CB -0.356 40.724 40.800 0.466 0.000 0.947 272 D HN 0.506 nan 8.370 nan 0.000 0.494 273 S N 0.049 115.695 115.700 -0.091 0.000 2.423 273 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 273 S C 2.141 176.800 174.600 0.099 0.000 1.014 273 S CA 0.323 58.498 58.200 -0.042 0.000 0.965 273 S CB -0.538 62.372 63.200 -0.483 0.000 0.785 273 S HN 0.248 nan 8.310 nan 0.000 0.495 274 I N 1.229 121.755 120.570 -0.073 0.000 2.208 274 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 274 I C 1.929 178.152 176.117 0.176 0.000 1.097 274 I CA 1.397 62.628 61.300 -0.115 0.000 1.363 274 I CB -0.336 37.485 38.000 -0.299 0.000 1.051 274 I HN 0.304 nan 8.210 nan 0.000 0.413 275 L N 0.035 121.354 121.223 0.160 0.000 2.607 275 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 275 L C 0.117 177.113 176.870 0.210 0.000 1.123 275 L CA 0.243 55.187 54.840 0.173 0.000 0.890 275 L CB -0.194 41.945 42.059 0.133 0.000 1.103 275 L HN 0.238 nan 8.230 nan 0.000 0.468 276 N N 0.065 118.928 118.700 0.271 0.000 2.752 276 N HA 0.192 4.932 4.740 -0.000 0.000 0.260 276 N C -2.121 173.527 175.510 0.229 0.000 1.562 276 N CA -0.873 52.330 53.050 0.256 0.000 0.788 276 N CB 1.455 40.097 38.487 0.258 0.000 1.192 276 N HN -0.145 nan 8.380 nan 0.000 0.503 277 P HA -0.116 nan 4.420 nan 0.000 0.222 277 P C 0.264 177.539 177.300 -0.042 0.000 1.142 277 P CA 1.473 64.453 63.100 -0.200 0.000 0.788 277 P CB 0.243 31.664 31.700 -0.465 0.000 0.767 278 D N -3.954 116.497 120.400 0.084 0.000 2.582 278 D HA 0.126 4.766 4.640 -0.000 0.000 0.246 278 D C 1.407 177.692 176.300 -0.025 0.000 1.334 278 D CA -0.206 53.846 54.000 0.086 0.000 0.805 278 D CB -1.006 39.891 40.800 0.162 0.000 1.087 278 D HN -0.018 nan 8.370 nan 0.000 0.499 279 G N -0.384 108.294 108.800 -0.203 0.000 3.088 279 G HA2 0.143 4.103 3.960 -0.000 0.000 0.212 279 G HA3 0.143 4.103 3.960 -0.000 0.000 0.212 279 G C -0.209 174.007 174.900 -1.139 0.000 1.173 279 G CA -0.159 44.329 45.100 -1.020 0.000 0.779 279 G HN 0.209 nan 8.290 nan 0.000 0.540 280 F N 0.954 120.711 119.950 -0.321 0.000 2.576 280 F HA 0.523 5.049 4.527 -0.000 0.000 0.365 280 F C 0.752 176.416 175.800 -0.227 0.000 1.506 280 F CA -1.570 56.267 58.000 -0.271 0.000 1.113 280 F CB 0.549 39.386 39.000 -0.270 0.000 1.293 280 F HN 0.093 nan 8.300 nan 0.000 0.540 281 A N 0.898 123.634 122.820 -0.139 0.000 2.522 281 A HA 0.496 4.816 4.320 -0.000 0.000 0.256 281 A C 0.884 178.304 177.584 -0.272 0.000 1.086 281 A CA 0.414 52.314 52.037 -0.228 0.000 0.763 281 A CB -0.223 18.591 19.000 -0.309 0.000 1.024 281 A HN 0.565 nan 8.150 nan 0.000 0.502 282 G N 1.391 110.040 108.800 -0.253 0.000 2.338 282 G HA2 0.537 4.497 3.960 -0.000 0.000 0.298 282 G HA3 0.537 4.497 3.960 -0.000 0.000 0.298 282 G C -0.714 174.068 174.900 -0.196 0.000 1.140 282 G CA -0.435 44.623 45.100 -0.069 0.000 0.860 282 G HN 0.490 nan 8.290 nan 0.000 0.470 283 F N 1.164 121.287 119.950 0.288 0.000 2.415 283 F HA 0.330 4.857 4.527 -0.000 0.000 0.348 283 F C 1.034 177.032 175.800 0.329 0.000 1.119 283 F CA -0.507 57.678 58.000 0.309 0.000 1.069 283 F CB 1.915 41.120 39.000 0.342 0.000 1.124 283 F HN 0.280 nan 8.300 nan 0.000 0.472 284 S N 2.321 118.238 115.700 0.361 0.000 2.546 284 S HA 0.259 4.729 4.470 -0.000 0.000 0.290 284 S C -0.331 174.369 174.600 0.167 0.000 1.290 284 S CA -0.252 57.966 58.200 0.030 0.000 1.069 284 S CB 0.515 63.738 63.200 0.037 0.000 0.846 284 S HN 0.778 nan 8.310 nan 0.000 0.495 285 c N 1.876 120.563 118.600 0.145 0.000 3.247 285 c HA 0.589 5.159 4.570 -0.000 0.000 0.375 285 c C 1.119 175.288 174.090 0.132 0.000 1.102 285 c CA -0.251 56.186 56.329 0.179 0.000 1.227 285 c CB 0.526 43.189 42.510 0.255 0.000 1.586 285 c HN 0.976 nan 8.230 nan 0.000 0.544 286 A N 2.584 125.428 122.820 0.040 0.000 2.066 286 A HA 0.374 4.694 4.320 -0.000 0.000 0.218 286 A C 0.832 178.396 177.584 -0.033 0.000 1.157 286 A CA 1.662 53.707 52.037 0.014 0.000 0.670 286 A CB -0.292 18.704 19.000 -0.007 0.000 0.804 286 A HN 1.955 nan 8.150 nan 0.000 0.453 287 S N -4.533 111.045 115.700 -0.204 0.000 2.615 287 S HA 0.389 4.859 4.470 -0.000 0.000 0.268 287 S C 0.064 174.229 174.600 -0.724 0.000 1.146 287 S CA -0.074 57.874 58.200 -0.419 0.000 0.818 287 S CB 0.071 63.165 63.200 -0.178 0.000 1.111 287 S HN 0.294 nan 8.310 nan 0.000 0.465 288 Y N 2.127 121.922 120.300 -0.842 0.000 2.314 288 Y HA 0.010 4.559 4.550 -0.000 0.000 0.293 288 Y C 2.576 178.398 175.900 -0.130 0.000 1.129 288 Y CA 2.183 59.987 58.100 -0.492 0.000 1.201 288 Y CB -0.514 37.840 38.460 -0.176 0.000 0.999 288 Y HN 0.822 nan 8.280 nan 0.000 0.541 289 S N -0.945 114.689 115.700 -0.110 0.000 2.402 289 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 289 S C 1.595 176.107 174.600 -0.146 0.000 1.021 289 S CA 1.304 59.424 58.200 -0.134 0.000 0.974 289 S CB -0.412 62.753 63.200 -0.058 0.000 0.800 289 S HN 0.390 nan 8.310 nan 0.000 0.484 290 D N 1.041 121.367 120.400 -0.123 0.000 2.144 290 D HA -0.004 4.636 4.640 -0.000 0.000 0.199 290 D C 1.426 177.682 176.300 -0.073 0.000 0.984 290 D CA 0.805 54.754 54.000 -0.085 0.000 0.834 290 D CB -0.389 40.377 40.800 -0.058 0.000 0.955 290 D HN 0.464 nan 8.370 nan 0.000 0.465 291 F N 1.065 120.864 119.950 -0.252 0.000 2.163 291 F HA -0.143 4.384 4.527 -0.000 0.000 0.297 291 F C 2.360 178.001 175.800 -0.264 0.000 1.094 291 F CA 1.879 59.752 58.000 -0.211 0.000 1.290 291 F CB -0.648 38.263 39.000 -0.148 0.000 1.017 291 F HN -0.025 nan 8.300 nan 0.000 0.483 292 T N -1.575 112.705 114.554 -0.456 0.000 2.995 292 T HA 0.071 4.421 4.350 -0.000 0.000 0.269 292 T C 1.833 176.346 174.700 -0.312 0.000 1.091 292 T CA 0.654 62.466 62.100 -0.480 0.000 1.128 292 T CB -0.821 67.759 68.868 -0.481 0.000 0.891 292 T HN 0.255 nan 8.240 nan 0.000 0.492 293 A N 1.643 124.323 122.820 -0.233 0.000 2.276 293 A HA 0.246 4.566 4.320 -0.000 0.000 0.212 293 A C 0.873 178.360 177.584 -0.162 0.000 1.230 293 A CA -0.138 51.806 52.037 -0.155 0.000 0.844 293 A CB -0.734 18.204 19.000 -0.104 0.000 0.860 293 A HN 0.515 nan 8.150 nan 0.000 0.486 294 N N -0.612 117.939 118.700 -0.249 0.000 2.754 294 N HA -0.151 4.588 4.740 -0.000 0.000 0.248 294 N C 0.219 175.652 175.510 -0.127 0.000 1.093 294 N CA 1.450 54.355 53.050 -0.241 0.000 0.699 294 N CB -1.282 37.084 38.487 -0.202 0.000 1.016 294 N HN 0.758 nan 8.380 nan 0.000 0.552 295 K N -1.081 119.268 120.400 -0.086 0.000 2.372 295 K HA 0.276 4.596 4.320 -0.000 0.000 0.200 295 K C 0.334 176.962 176.600 0.048 0.000 1.022 295 K CA 0.136 56.414 56.287 -0.014 0.000 1.125 295 K CB 0.724 33.218 32.500 -0.011 0.000 0.855 295 K HN 0.209 nan 8.250 nan 0.000 0.524 296 c N 1.162 119.811 118.600 0.081 0.000 2.913 296 c HA 0.376 4.945 4.570 -0.000 0.000 0.246 296 c C -0.709 173.514 174.090 0.222 0.000 1.857 296 c CA -0.845 55.597 56.329 0.189 0.000 1.690 296 c CB -1.230 41.460 42.510 0.300 0.000 3.235 296 c HN 0.315 nan 8.230 nan 0.000 0.475 297 F N 2.862 122.803 119.950 -0.015 0.000 2.546 297 F HA 0.766 5.292 4.527 -0.000 0.000 0.320 297 F C -2.066 173.773 175.800 0.065 0.000 1.076 297 F CA -1.765 56.215 58.000 -0.035 0.000 0.928 297 F CB 1.460 40.327 39.000 -0.221 0.000 1.189 297 F HN 0.046 nan 8.300 nan 0.000 0.465 298 P HA 0.230 nan 4.420 nan 0.000 0.323 298 P C -0.646 176.604 177.300 -0.084 0.000 1.309 298 P CA -0.291 62.334 63.100 -0.792 0.000 0.739 298 P CB 0.457 31.762 31.700 -0.659 0.000 1.454 299 c N -0.133 118.452 118.600 -0.025 0.000 2.679 299 c HA 0.181 4.751 4.570 -0.000 0.000 0.417 299 c C 1.689 175.811 174.090 0.053 0.000 1.302 299 c CA 0.040 56.382 56.329 0.021 0.000 1.973 299 c CB -0.671 41.782 42.510 -0.095 0.000 2.715 299 c HN 0.630 nan 8.230 nan 0.000 0.628 300 S N 2.167 117.931 115.700 0.106 0.000 2.569 300 S HA 0.004 4.474 4.470 -0.000 0.000 0.274 300 S C 1.363 176.016 174.600 0.089 0.000 1.353 300 S CA 0.234 58.504 58.200 0.118 0.000 1.023 300 S CB 0.587 63.895 63.200 0.180 0.000 0.876 300 S HN 0.840 nan 8.310 nan 0.000 0.540 301 S N 2.333 118.078 115.700 0.074 0.000 2.368 301 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 301 S C 1.863 176.494 174.600 0.052 0.000 1.044 301 S CA 1.572 59.802 58.200 0.050 0.000 1.062 301 S CB -0.639 62.585 63.200 0.039 0.000 0.931 301 S HN 0.939 nan 8.310 nan 0.000 0.440 302 E N 2.139 122.379 120.200 0.067 0.000 2.510 302 E HA 0.124 4.474 4.350 -0.000 0.000 0.202 302 E C 0.841 177.505 176.600 0.107 0.000 1.072 302 E CA 0.801 57.239 56.400 0.063 0.000 0.883 302 E CB -0.863 28.855 29.700 0.030 0.000 0.818 302 E HN 0.512 nan 8.360 nan 0.000 0.548 303 G N -0.550 108.321 108.800 0.117 0.000 2.539 303 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.686 303 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.686 303 G C -0.735 174.221 174.900 0.093 0.000 1.258 303 G CA -0.491 44.665 45.100 0.093 0.000 0.846 303 G HN 0.250 nan 8.290 nan 0.000 0.647 304 c N 3.122 121.669 118.600 -0.089 0.000 2.463 304 c HA 0.681 5.251 4.570 -0.000 0.000 0.380 304 c C -1.015 172.819 174.090 -0.426 0.000 1.264 304 c CA -0.619 55.527 56.329 -0.305 0.000 2.161 304 c CB 0.845 43.085 42.510 -0.450 0.000 2.515 304 c HN 0.727 nan 8.230 nan 0.000 0.565 305 P HA 0.031 nan 4.420 nan 0.000 0.268 305 P C -0.961 176.158 177.300 -0.300 0.000 1.205 305 P CA 0.247 62.890 63.100 -0.762 0.000 0.771 305 P CB 0.492 31.418 31.700 -1.291 0.000 0.858 306 Q N 2.329 122.051 119.800 -0.130 0.000 2.286 306 Q HA 0.250 4.589 4.340 -0.000 0.000 0.257 306 Q C 0.324 176.179 176.000 -0.241 0.000 0.941 306 Q CA -0.355 55.394 55.803 -0.090 0.000 0.912 306 Q CB 1.170 29.934 28.738 0.044 0.000 1.192 306 Q HN 0.581 nan 8.270 nan 0.000 0.410 307 M N 1.864 121.190 119.600 -0.456 0.000 2.239 307 M HA 0.319 4.799 4.480 -0.000 0.000 0.348 307 M C 0.478 176.366 176.300 -0.687 0.000 1.239 307 M CA 1.258 55.913 55.300 -1.074 0.000 1.114 307 M CB 0.162 32.185 32.600 -0.961 0.000 1.641 307 M HN 0.850 nan 8.290 nan 0.000 0.453 308 G N 2.545 110.950 108.800 -0.658 0.000 2.445 308 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.212 308 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.212 308 G C 0.020 174.552 174.900 -0.613 0.000 1.217 308 G CA 0.326 45.011 45.100 -0.691 0.000 1.002 308 G HN 0.908 nan 8.290 nan 0.000 0.574 309 H N -0.226 118.201 119.070 -1.072 0.000 2.353 309 H HA -0.033 4.523 4.556 -0.000 0.000 0.298 309 H C 2.059 177.026 175.328 -0.603 0.000 1.103 309 H CA 2.886 58.436 56.048 -0.830 0.000 1.293 309 H CB -0.173 29.014 29.762 -0.959 0.000 1.372 309 H HN 0.435 nan 8.280 nan 0.000 0.501 310 Y N -0.828 119.399 120.300 -0.122 0.000 2.532 310 Y HA 0.353 4.903 4.550 -0.000 0.000 0.283 310 Y C 1.999 177.875 175.900 -0.039 0.000 1.181 310 Y CA 0.295 58.351 58.100 -0.074 0.000 1.256 310 Y CB -0.240 38.214 38.460 -0.011 0.000 1.112 310 Y HN 0.300 nan 8.280 nan 0.000 0.521 311 A N 0.365 123.206 122.820 0.036 0.000 2.019 311 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 311 A C 1.847 179.556 177.584 0.209 0.000 1.164 311 A CA 1.741 53.872 52.037 0.157 0.000 0.644 311 A CB -0.482 18.667 19.000 0.248 0.000 0.805 311 A HN 0.510 nan 8.150 nan 0.000 0.449 312 D N -0.471 120.019 120.400 0.151 0.000 2.392 312 D HA -0.127 4.512 4.640 -0.000 0.000 0.228 312 D C 1.472 177.729 176.300 -0.071 0.000 1.003 312 D CA 0.570 54.552 54.000 -0.029 0.000 0.917 312 D CB -0.459 40.341 40.800 -0.000 0.000 0.890 312 D HN 0.500 nan 8.370 nan 0.000 0.532 313 R N -1.115 119.405 120.500 0.033 0.000 2.300 313 R HA 0.129 4.468 4.340 -0.000 0.000 0.199 313 R C 0.102 176.442 176.300 0.066 0.000 0.920 313 R CA -0.486 55.640 56.100 0.043 0.000 1.046 313 R CB 0.006 30.361 30.300 0.091 0.000 0.984 313 R HN 0.082 nan 8.270 nan 0.000 0.493 314 F N 3.431 123.315 119.950 -0.111 0.000 2.504 314 F HA 0.215 4.742 4.527 -0.000 0.000 0.369 314 F C -2.143 173.577 175.800 -0.134 0.000 1.082 314 F CA -3.551 54.382 58.000 -0.113 0.000 1.216 314 F CB 0.506 39.433 39.000 -0.122 0.000 1.108 314 F HN -0.163 nan 8.300 nan 0.000 0.554 315 P HA 0.251 nan 4.420 nan 0.000 0.268 315 P C 0.167 176.999 177.300 -0.780 0.000 1.204 315 P CA 0.777 63.599 63.100 -0.464 0.000 0.768 315 P CB 0.642 32.163 31.700 -0.300 0.000 0.842 316 G N 3.115 111.616 108.800 -0.499 0.000 2.176 316 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.252 316 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.252 316 G C 1.077 175.735 174.900 -0.403 0.000 1.024 316 G CA 0.464 45.306 45.100 -0.430 0.000 0.755 316 G HN 0.699 nan 8.290 nan 0.000 0.507 317 R N -0.580 119.693 120.500 -0.379 0.000 2.189 317 R HA -0.018 4.322 4.340 -0.000 0.000 0.223 317 R C 1.831 178.119 176.300 -0.020 0.000 1.092 317 R CA 1.782 57.826 56.100 -0.094 0.000 0.989 317 R CB -0.629 29.421 30.300 -0.417 0.000 0.876 317 R HN 0.745 nan 8.270 nan 0.000 0.457 318 T N -2.214 112.234 114.554 -0.175 0.000 3.215 318 T HA 0.322 4.672 4.350 -0.000 0.000 0.271 318 T C 0.932 175.603 174.700 -0.048 0.000 1.012 318 T CA -0.705 61.271 62.100 -0.206 0.000 0.899 318 T CB 0.555 69.190 68.868 -0.390 0.000 1.089 318 T HN -0.063 nan 8.240 nan 0.000 0.552 319 K N 1.329 121.722 120.400 -0.011 0.000 2.362 319 K HA 0.249 4.569 4.320 -0.000 0.000 0.200 319 K C 1.166 177.808 176.600 0.071 0.000 1.046 319 K CA 0.423 56.718 56.287 0.012 0.000 0.952 319 K CB -0.061 32.435 32.500 -0.007 0.000 0.753 319 K HN 0.666 nan 8.250 nan 0.000 0.466 320 G N -0.316 108.566 108.800 0.136 0.000 2.608 320 G HA2 0.428 4.388 3.960 -0.000 0.000 0.291 320 G HA3 0.428 4.388 3.960 -0.000 0.000 0.291 320 G C -1.419 173.616 174.900 0.225 0.000 1.425 320 G CA -0.462 44.727 45.100 0.148 0.000 0.787 320 G HN -0.041 nan 8.290 nan 0.000 0.484 321 V N -2.321 117.693 119.914 0.166 0.000 2.715 321 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 321 V C 0.990 177.144 176.094 0.099 0.000 1.054 321 V CA 0.272 62.652 62.300 0.133 0.000 0.928 321 V CB 1.034 32.883 31.823 0.044 0.000 1.007 321 V HN 2.779 nan 8.190 nan 0.000 0.437 322 G N 2.268 111.125 108.800 0.096 0.000 2.160 322 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.244 322 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.244 322 G C 0.020 174.960 174.900 0.066 0.000 1.022 322 G CA 0.459 45.611 45.100 0.088 0.000 0.741 322 G HN 1.106 nan 8.290 nan 0.000 0.508 323 Q N -0.367 119.483 119.800 0.083 0.000 2.286 323 Q HA 0.478 4.818 4.340 -0.000 0.000 0.267 323 Q C 0.758 176.631 176.000 -0.213 0.000 1.028 323 Q CA -0.011 55.774 55.803 -0.030 0.000 0.901 323 Q CB 0.835 29.664 28.738 0.151 0.000 1.183 323 Q HN 0.500 nan 8.270 nan 0.000 0.392 324 L N 4.158 125.161 121.223 -0.367 0.000 2.313 324 L HA 0.367 4.707 4.340 -0.000 0.000 0.282 324 L C -0.626 175.744 176.870 -0.833 0.000 1.092 324 L CA -0.010 54.604 54.840 -0.377 0.000 0.831 324 L CB 0.012 41.983 42.059 -0.147 0.000 1.159 324 L HN 0.504 nan 8.230 nan 0.000 0.442 325 F N 2.194 121.928 119.950 -0.359 0.000 2.565 325 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 325 F C -0.411 175.138 175.800 -0.419 0.000 1.091 325 F CA -0.658 57.157 58.000 -0.308 0.000 0.915 325 F CB 1.665 40.382 39.000 -0.473 0.000 1.208 325 F HN 0.157 nan 8.300 nan 0.000 0.453 326 Y N 2.910 123.312 120.300 0.170 0.000 2.536 326 Y HA 0.860 5.410 4.550 -0.000 0.000 0.347 326 Y C -0.382 175.370 175.900 -0.247 0.000 1.000 326 Y CA -1.232 56.829 58.100 -0.065 0.000 1.051 326 Y CB 2.213 40.524 38.460 -0.248 0.000 1.259 326 Y HN 0.528 nan 8.280 nan 0.000 0.468 327 L N -0.730 120.423 121.223 -0.118 0.000 3.020 327 L HA 0.648 4.987 4.340 -0.000 0.000 0.273 327 L C -2.065 174.955 176.870 0.250 0.000 1.018 327 L CA -1.155 53.747 54.840 0.103 0.000 0.950 327 L CB 2.307 44.511 42.059 0.241 0.000 1.510 327 L HN 0.552 nan 8.230 nan 0.000 0.404 328 N N -0.808 118.121 118.700 0.382 0.000 2.335 328 N HA 0.824 5.564 4.740 -0.000 0.000 0.304 328 N C -1.117 174.476 175.510 0.138 0.000 1.135 328 N CA -0.450 52.787 53.050 0.311 0.000 0.817 328 N CB 2.348 41.063 38.487 0.380 0.000 1.294 328 N HN 0.904 nan 8.380 nan 0.000 0.497 329 T N -2.305 112.297 114.554 0.081 0.000 2.883 329 T HA 0.674 5.024 4.350 -0.000 0.000 0.284 329 T C 0.546 175.340 174.700 0.156 0.000 1.041 329 T CA -0.971 61.142 62.100 0.022 0.000 1.007 329 T CB 1.020 69.746 68.868 -0.236 0.000 1.220 329 T HN 0.390 nan 8.240 nan 0.000 0.552 330 G N -0.120 108.821 108.800 0.234 0.000 2.616 330 G HA2 0.379 4.339 3.960 -0.000 0.000 0.268 330 G HA3 0.379 4.339 3.960 -0.000 0.000 0.268 330 G C 0.360 175.485 174.900 0.375 0.000 1.213 330 G CA -0.227 45.016 45.100 0.239 0.000 0.926 330 G HN 0.869 nan 8.290 nan 0.000 0.523 331 D N -1.419 119.115 120.400 0.224 0.000 2.339 331 D HA 0.380 5.020 4.640 -0.000 0.000 0.217 331 D C 0.699 177.098 176.300 0.164 0.000 1.050 331 D CA 0.537 54.681 54.000 0.240 0.000 0.856 331 D CB 0.347 41.236 40.800 0.148 0.000 0.922 331 D HN 0.586 nan 8.370 nan 0.000 0.518 332 A N -0.742 121.987 122.820 -0.151 0.000 2.610 332 A HA 0.545 4.865 4.320 -0.000 0.000 0.291 332 A C -0.465 176.478 177.584 -1.069 0.000 1.086 332 A CA -0.563 51.209 52.037 -0.441 0.000 0.677 332 A CB 1.177 20.066 19.000 -0.185 0.000 1.278 332 A HN 0.004 nan 8.150 nan 0.000 0.414 333 S N 0.183 115.300 115.700 -0.971 0.000 2.596 333 S HA 0.192 4.662 4.470 -0.000 0.000 0.260 333 S C 0.643 175.053 174.600 -0.316 0.000 1.336 333 S CA -0.303 57.428 58.200 -0.781 0.000 0.993 333 S CB -0.018 63.021 63.200 -0.267 0.000 0.923 333 S HN 0.877 nan 8.310 nan 0.000 0.567 334 N N 1.204 119.840 118.700 -0.107 0.000 2.142 334 N HA -0.110 4.630 4.740 -0.000 0.000 0.282 334 N C 0.161 175.640 175.510 -0.053 0.000 1.342 334 N CA 0.693 53.737 53.050 -0.011 0.000 0.831 334 N CB -0.357 38.180 38.487 0.084 0.000 1.083 334 N HN 0.550 nan 8.380 nan 0.000 0.492 335 F N 1.597 121.642 119.950 0.158 0.000 2.664 335 F HA 0.254 4.781 4.527 -0.000 0.000 0.296 335 F C 1.656 177.373 175.800 -0.139 0.000 1.125 335 F CA 0.172 58.264 58.000 0.153 0.000 1.444 335 F CB -0.448 38.791 39.000 0.398 0.000 1.114 335 F HN 0.489 nan 8.300 nan 0.000 0.576 336 A N 1.549 124.213 122.820 -0.261 0.000 2.540 336 A HA 0.377 4.697 4.320 -0.000 0.000 0.239 336 A C 0.364 177.441 177.584 -0.845 0.000 1.061 336 A CA 0.160 51.546 52.037 -1.084 0.000 0.758 336 A CB 0.102 18.554 19.000 -0.914 0.000 0.991 336 A HN 0.168 nan 8.150 nan 0.000 0.502 337 R N 1.315 121.184 120.500 -1.053 0.000 2.668 337 R HA 0.355 4.695 4.340 -0.000 0.000 0.272 337 R C -1.680 174.258 176.300 -0.604 0.000 1.019 337 R CA -0.415 55.397 56.100 -0.480 0.000 0.894 337 R CB 1.393 31.618 30.300 -0.125 0.000 1.228 337 R HN 0.879 nan 8.270 nan 0.000 0.460 338 W N 2.412 123.727 121.300 0.025 0.000 2.411 338 W HA 0.434 5.094 4.660 -0.000 0.000 0.317 338 W C 0.402 176.900 176.519 -0.035 0.000 1.030 338 W CA -0.682 56.655 57.345 -0.012 0.000 1.239 338 W CB 1.756 31.222 29.460 0.010 0.000 1.304 338 W HN 0.282 nan 8.180 nan 0.000 0.437 339 R N 2.778 123.358 120.500 0.135 0.000 2.357 339 R HA 0.429 4.769 4.340 -0.000 0.000 0.296 339 R C -1.440 174.764 176.300 -0.161 0.000 1.052 339 R CA 0.015 56.146 56.100 0.052 0.000 0.988 339 R CB 0.757 31.169 30.300 0.188 0.000 1.025 339 R HN 0.376 nan 8.270 nan 0.000 0.469 340 Y N 1.674 121.723 120.300 -0.420 0.000 2.545 340 Y HA 0.432 4.981 4.550 -0.000 0.000 0.348 340 Y C -0.091 175.215 175.900 -0.989 0.000 1.002 340 Y CA -0.986 56.803 58.100 -0.517 0.000 1.039 340 Y CB 1.707 39.859 38.460 -0.513 0.000 1.271 340 Y HN 0.421 nan 8.280 nan 0.000 0.467 341 R N 1.357 121.497 120.500 -0.600 0.000 2.514 341 R HA 0.825 5.165 4.340 -0.000 0.000 0.301 341 R C -2.081 174.117 176.300 -0.170 0.000 0.962 341 R CA -0.628 55.141 56.100 -0.552 0.000 0.882 341 R CB 1.310 31.283 30.300 -0.545 0.000 1.143 341 R HN 0.592 nan 8.270 nan 0.000 0.452 342 V N 3.729 123.591 119.914 -0.087 0.000 2.577 342 V HA 0.272 4.392 4.120 -0.000 0.000 0.303 342 V C -1.259 174.895 176.094 0.101 0.000 1.042 342 V CA -0.843 61.508 62.300 0.085 0.000 0.872 342 V CB 2.095 34.049 31.823 0.219 0.000 0.998 342 V HN 0.789 nan 8.190 nan 0.000 0.423 343 D N 3.100 123.569 120.400 0.115 0.000 2.425 343 D HA 0.554 5.194 4.640 -0.000 0.000 0.240 343 D C -0.676 175.697 176.300 0.122 0.000 1.080 343 D CA -0.056 54.002 54.000 0.097 0.000 0.836 343 D CB 2.097 42.935 40.800 0.063 0.000 1.125 343 D HN 0.263 nan 8.370 nan 0.000 0.525 344 V N 2.829 122.828 119.914 0.141 0.000 2.357 344 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 344 V C 0.149 176.306 176.094 0.106 0.000 1.018 344 V CA -0.555 61.836 62.300 0.152 0.000 0.841 344 V CB 1.671 33.640 31.823 0.243 0.000 0.991 344 V HN 0.506 nan 8.190 nan 0.000 0.437 345 T N 6.887 121.463 114.554 0.038 0.000 2.733 345 T HA 0.544 4.894 4.350 -0.000 0.000 0.294 345 T C 0.128 174.814 174.700 -0.022 0.000 0.956 345 T CA -0.251 61.849 62.100 -0.001 0.000 0.987 345 T CB 0.565 69.415 68.868 -0.030 0.000 0.920 345 T HN 0.320 nan 8.240 nan 0.000 0.470 346 L N 2.774 124.012 121.223 0.024 0.000 2.475 346 L HA 0.558 4.898 4.340 -0.000 0.000 0.253 346 L C 0.928 177.756 176.870 -0.069 0.000 1.198 346 L CA -0.363 54.462 54.840 -0.025 0.000 0.814 346 L CB 0.661 42.765 42.059 0.075 0.000 1.134 346 L HN 0.769 nan 8.230 nan 0.000 0.478 347 S N -1.009 114.624 115.700 -0.111 0.000 2.705 347 S HA 0.897 5.366 4.470 -0.000 0.000 0.280 347 S C -0.205 174.331 174.600 -0.106 0.000 1.174 347 S CA -0.203 57.940 58.200 -0.096 0.000 0.823 347 S CB 1.679 64.819 63.200 -0.101 0.000 1.162 347 S HN 1.249 nan 8.310 nan 0.000 0.487 348 G N 0.857 109.610 108.800 -0.079 0.000 2.499 348 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.232 348 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.232 348 G C -1.273 173.581 174.900 -0.076 0.000 1.251 348 G CA -0.308 44.746 45.100 -0.076 0.000 0.917 348 G HN 0.859 nan 8.290 nan 0.000 0.580 349 K N 0.897 121.241 120.400 -0.094 0.000 2.098 349 K HA 0.481 4.800 4.320 -0.000 0.000 0.261 349 K C 0.328 176.863 176.600 -0.109 0.000 0.987 349 K CA -0.791 55.451 56.287 -0.075 0.000 0.916 349 K CB 1.700 34.172 32.500 -0.046 0.000 1.039 349 K HN 0.697 nan 8.250 nan 0.000 0.455 350 K N 1.877 122.240 120.400 -0.061 0.000 2.205 350 K HA 0.369 4.689 4.320 -0.000 0.000 0.279 350 K C -0.871 175.702 176.600 -0.045 0.000 1.027 350 K CA -0.383 55.875 56.287 -0.049 0.000 0.932 350 K CB 1.022 33.516 32.500 -0.009 0.000 1.032 350 K HN 0.399 nan 8.250 nan 0.000 0.466 351 V N 1.925 121.812 119.914 -0.045 0.000 3.282 351 V HA 0.376 4.495 4.120 -0.000 0.000 0.295 351 V C -1.520 174.603 176.094 0.049 0.000 1.451 351 V CA -0.533 61.770 62.300 0.004 0.000 1.062 351 V CB 2.366 34.176 31.823 -0.022 0.000 1.128 351 V HN 0.970 nan 8.190 nan 0.000 0.456 352 T N 1.449 116.060 114.554 0.096 0.000 2.733 352 T HA 0.898 5.248 4.350 -0.000 0.000 0.294 352 T C 0.106 174.906 174.700 0.167 0.000 0.956 352 T CA 0.291 62.457 62.100 0.109 0.000 0.987 352 T CB 0.803 69.722 68.868 0.086 0.000 0.920 352 T HN 1.696 nan 8.240 nan 0.000 0.470 353 G N 1.771 110.688 108.800 0.194 0.000 2.588 353 G HA2 0.483 4.443 3.960 -0.000 0.000 0.281 353 G HA3 0.483 4.443 3.960 -0.000 0.000 0.281 353 G C -1.769 173.353 174.900 0.371 0.000 1.223 353 G CA -0.916 44.374 45.100 0.315 0.000 0.871 353 G HN 0.820 nan 8.290 nan 0.000 0.492 354 H N -1.655 117.508 119.070 0.156 0.000 2.690 354 H HA 0.642 5.198 4.556 -0.000 0.000 0.368 354 H C -1.172 174.229 175.328 0.121 0.000 1.150 354 H CA -0.802 55.294 56.048 0.080 0.000 1.174 354 H CB 2.928 32.737 29.762 0.078 0.000 1.684 354 H HN 0.467 nan 8.280 nan 0.000 0.538 355 V N 4.365 124.389 119.914 0.184 0.000 2.604 355 V HA 0.480 4.600 4.120 -0.000 0.000 0.305 355 V C -1.557 174.569 176.094 0.052 0.000 1.043 355 V CA -0.522 61.835 62.300 0.094 0.000 0.888 355 V CB 1.502 33.444 31.823 0.197 0.000 0.995 355 V HN 0.510 nan 8.190 nan 0.000 0.429 356 L N 5.992 127.170 121.223 -0.076 0.000 2.354 356 L HA 0.772 5.111 4.340 -0.000 0.000 0.264 356 L C -0.638 176.201 176.870 -0.053 0.000 1.008 356 L CA -0.741 54.073 54.840 -0.044 0.000 0.819 356 L CB 2.037 44.062 42.059 -0.057 0.000 1.339 356 L HN 0.566 nan 8.230 nan 0.000 0.420 357 V N 0.504 120.420 119.914 0.004 0.000 2.971 357 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 357 V C -0.583 175.528 176.094 0.027 0.000 1.130 357 V CA -0.471 61.870 62.300 0.069 0.000 0.964 357 V CB 2.689 34.618 31.823 0.177 0.000 1.029 357 V HN 0.986 nan 8.190 nan 0.000 0.427 358 S N 3.752 119.493 115.700 0.069 0.000 2.549 358 S HA 0.837 5.307 4.470 -0.000 0.000 0.280 358 S C -1.513 173.122 174.600 0.059 0.000 1.109 358 S CA -0.789 57.425 58.200 0.025 0.000 0.905 358 S CB 1.942 65.142 63.200 0.000 0.000 1.081 358 S HN 0.341 nan 8.310 nan 0.000 0.477 359 L N 2.139 123.296 121.223 -0.110 0.000 2.295 359 L HA 0.625 4.965 4.340 -0.000 0.000 0.285 359 L C -1.031 175.637 176.870 -0.337 0.000 1.035 359 L CA -0.447 54.299 54.840 -0.157 0.000 0.806 359 L CB 0.260 42.168 42.059 -0.252 0.000 1.214 359 L HN 0.726 nan 8.230 nan 0.000 0.426 360 F N 1.226 121.064 119.950 -0.186 0.000 2.467 360 F HA 0.774 5.301 4.527 -0.000 0.000 0.336 360 F C 0.704 176.426 175.800 -0.130 0.000 1.123 360 F CA -0.502 57.417 58.000 -0.136 0.000 0.964 360 F CB 2.183 41.110 39.000 -0.121 0.000 1.136 360 F HN 0.486 nan 8.300 nan 0.000 0.447 361 G N 1.607 110.393 108.800 -0.022 0.000 2.708 361 G HA2 0.190 4.150 3.960 -0.000 0.000 0.289 361 G HA3 0.190 4.150 3.960 -0.000 0.000 0.289 361 G C 0.090 174.988 174.900 -0.003 0.000 1.416 361 G CA -0.880 44.203 45.100 -0.028 0.000 0.829 361 G HN 0.499 nan 8.290 nan 0.000 0.480 362 N N -0.401 118.304 118.700 0.008 0.000 2.364 362 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 362 N C 1.210 176.715 175.510 -0.008 0.000 1.022 362 N CA 1.138 54.197 53.050 0.016 0.000 0.883 362 N CB 0.025 38.531 38.487 0.031 0.000 0.965 362 N HN 0.538 nan 8.380 nan 0.000 0.438 363 K N -0.586 119.793 120.400 -0.035 0.000 2.404 363 K HA 0.281 4.601 4.320 -0.000 0.000 0.194 363 K C 0.565 177.119 176.600 -0.076 0.000 1.023 363 K CA 0.313 56.567 56.287 -0.055 0.000 1.094 363 K CB 0.545 32.996 32.500 -0.082 0.000 0.841 363 K HN 0.384 nan 8.250 nan 0.000 0.523 364 G N 1.051 109.800 108.800 -0.085 0.000 2.352 364 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.283 364 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.283 364 G C -2.071 172.719 174.900 -0.183 0.000 1.308 364 G CA -0.890 44.143 45.100 -0.113 0.000 0.892 364 G HN 0.150 nan 8.290 nan 0.000 0.504 365 N N -0.888 117.653 118.700 -0.265 0.000 2.242 365 N HA 0.613 5.353 4.740 -0.000 0.000 0.292 365 N C 0.027 175.302 175.510 -0.393 0.000 1.125 365 N CA 0.226 52.968 53.050 -0.514 0.000 0.783 365 N CB 2.333 40.382 38.487 -0.729 0.000 1.558 365 N HN 0.998 nan 8.380 nan 0.000 0.472 366 S N 1.692 117.159 115.700 -0.388 0.000 2.693 366 S HA 0.523 4.993 4.470 -0.000 0.000 0.276 366 S C 0.542 175.025 174.600 -0.195 0.000 1.192 366 S CA -0.831 57.273 58.200 -0.159 0.000 0.994 366 S CB 1.220 64.423 63.200 0.005 0.000 1.012 366 S HN 0.578 nan 8.310 nan 0.000 0.550 367 R N 0.681 121.079 120.500 -0.171 0.000 2.896 367 R HA 0.244 4.584 4.340 -0.000 0.000 0.283 367 R C 0.051 176.061 176.300 -0.483 0.000 1.201 367 R CA -0.092 55.792 56.100 -0.359 0.000 1.178 367 R CB -0.441 29.534 30.300 -0.542 0.000 1.152 367 R HN 0.759 nan 8.270 nan 0.000 0.590 368 Q N 0.329 119.830 119.800 -0.497 0.000 2.278 368 Q HA 0.304 4.644 4.340 -0.000 0.000 0.257 368 Q C -1.109 174.519 176.000 -0.621 0.000 0.928 368 Q CA -0.108 55.461 55.803 -0.390 0.000 0.932 368 Q CB 1.130 29.744 28.738 -0.208 0.000 1.221 368 Q HN 0.340 nan 8.270 nan 0.000 0.434 369 Y N 0.432 120.517 120.300 -0.359 0.000 2.429 369 Y HA 0.192 4.742 4.550 -0.000 0.000 0.342 369 Y C 0.182 175.948 175.900 -0.223 0.000 1.004 369 Y CA -0.945 56.912 58.100 -0.405 0.000 1.075 369 Y CB 1.428 39.319 38.460 -0.948 0.000 1.214 369 Y HN 0.553 nan 8.280 nan 0.000 0.455 370 E N 2.813 123.028 120.200 0.024 0.000 2.344 370 E HA 0.094 4.444 4.350 -0.000 0.000 0.270 370 E C 0.017 176.677 176.600 0.099 0.000 1.021 370 E CA -0.006 56.423 56.400 0.049 0.000 0.887 370 E CB 0.527 30.242 29.700 0.024 0.000 0.997 370 E HN 0.614 nan 8.360 nan 0.000 0.429 371 I N 4.444 125.095 120.570 0.136 0.000 3.172 371 I HA 0.153 4.322 4.170 -0.000 0.000 0.278 371 I C 0.241 176.505 176.117 0.245 0.000 1.174 371 I CA 0.572 61.996 61.300 0.207 0.000 1.445 371 I CB -0.279 37.868 38.000 0.245 0.000 1.175 371 I HN 0.446 nan 8.210 nan 0.000 0.447 372 F N 1.830 121.766 119.950 -0.024 0.000 2.654 372 F HA 0.389 4.916 4.527 -0.000 0.000 0.314 372 F C -1.034 174.670 175.800 -0.160 0.000 1.116 372 F CA -0.922 57.018 58.000 -0.100 0.000 1.017 372 F CB 1.112 39.987 39.000 -0.208 0.000 1.285 372 F HN 0.063 nan 8.300 nan 0.000 0.448 373 Q N 4.734 123.960 119.800 -0.956 0.000 2.353 373 Q HA 0.901 5.241 4.340 -0.000 0.000 0.268 373 Q C -0.471 174.880 176.000 -1.082 0.000 1.045 373 Q CA -0.387 54.905 55.803 -0.851 0.000 0.811 373 Q CB 2.654 30.798 28.738 -0.990 0.000 1.305 373 Q HN 1.244 nan 8.270 nan 0.000 0.447 374 G N 0.979 109.441 108.800 -0.563 0.000 2.334 374 G HA2 0.032 3.992 3.960 -0.000 0.000 0.249 374 G HA3 0.032 3.992 3.960 -0.000 0.000 0.249 374 G C -1.187 173.746 174.900 0.055 0.000 1.327 374 G CA -0.507 44.422 45.100 -0.285 0.000 0.979 374 G HN 0.573 nan 8.290 nan 0.000 0.471 375 T N 1.920 116.600 114.554 0.210 0.000 2.752 375 T HA 0.493 4.843 4.350 -0.000 0.000 0.295 375 T C 0.442 175.279 174.700 0.227 0.000 0.923 375 T CA 0.132 62.345 62.100 0.189 0.000 1.112 375 T CB 0.263 69.228 68.868 0.162 0.000 0.884 375 T HN 0.484 nan 8.240 nan 0.000 0.525 376 L N 4.633 125.924 121.223 0.113 0.000 2.268 376 L HA 0.384 4.724 4.340 -0.000 0.000 0.289 376 L C 0.548 177.454 176.870 0.059 0.000 1.064 376 L CA -0.416 54.446 54.840 0.037 0.000 0.824 376 L CB 0.149 42.178 42.059 -0.050 0.000 1.202 376 L HN 0.406 nan 8.230 nan 0.000 0.433 377 K N 5.339 125.828 120.400 0.148 0.000 2.206 377 K HA 0.452 4.772 4.320 -0.000 0.000 0.264 377 K C -2.338 174.314 176.600 0.085 0.000 0.967 377 K CA -1.729 54.615 56.287 0.095 0.000 0.844 377 K CB 1.692 34.250 32.500 0.096 0.000 1.099 377 K HN 0.264 nan 8.250 nan 0.000 0.441 378 P HA -0.006 nan 4.420 nan 0.000 0.272 378 P C -0.468 176.823 177.300 -0.015 0.000 1.240 378 P CA 0.173 63.270 63.100 -0.005 0.000 0.791 378 P CB 0.662 32.341 31.700 -0.034 0.000 0.978 379 D N -2.522 117.858 120.400 -0.032 0.000 2.884 379 D HA -0.169 4.471 4.640 -0.000 0.000 0.186 379 D C 0.205 176.455 176.300 -0.083 0.000 1.520 379 D CA 1.381 55.351 54.000 -0.051 0.000 1.997 379 D CB -1.743 39.028 40.800 -0.048 0.000 1.362 379 D HN 0.581 nan 8.370 nan 0.000 0.474 380 N N 0.935 119.569 118.700 -0.111 0.000 2.374 380 N HA 0.192 4.932 4.740 -0.000 0.000 0.241 380 N C -0.296 175.007 175.510 -0.345 0.000 1.262 380 N CA 0.810 53.696 53.050 -0.274 0.000 0.880 380 N CB 0.476 38.728 38.487 -0.392 0.000 1.105 380 N HN 0.072 nan 8.380 nan 0.000 0.438 381 T N 1.658 115.917 114.554 -0.491 0.000 2.807 381 T HA 0.348 4.698 4.350 -0.000 0.000 0.279 381 T C -1.085 173.247 174.700 -0.614 0.000 0.993 381 T CA -0.401 61.478 62.100 -0.368 0.000 0.970 381 T CB 0.436 69.189 68.868 -0.192 0.000 0.950 381 T HN 0.235 nan 8.240 nan 0.000 0.441 382 Y N 0.984 121.225 120.300 -0.100 0.000 2.364 382 Y HA 0.592 5.141 4.550 -0.000 0.000 0.340 382 Y C 0.545 176.426 175.900 -0.031 0.000 0.975 382 Y CA -0.764 57.258 58.100 -0.129 0.000 1.089 382 Y CB 1.922 40.287 38.460 -0.157 0.000 1.192 382 Y HN 0.555 nan 8.280 nan 0.000 0.454 383 S N 2.557 118.313 115.700 0.094 0.000 2.542 383 S HA 0.639 5.109 4.470 -0.000 0.000 0.293 383 S C -1.279 173.364 174.600 0.072 0.000 1.089 383 S CA -0.877 57.362 58.200 0.067 0.000 0.961 383 S CB 1.908 65.109 63.200 0.002 0.000 1.062 383 S HN 0.655 nan 8.310 nan 0.000 0.483 384 N N 0.716 119.441 118.700 0.043 0.000 2.961 384 N HA 0.303 5.042 4.740 -0.000 0.000 0.245 384 N C -2.069 173.381 175.510 -0.100 0.000 1.404 384 N CA -0.483 52.574 53.050 0.012 0.000 0.880 384 N CB 1.568 40.125 38.487 0.116 0.000 1.461 384 N HN 0.679 nan 8.380 nan 0.000 0.510 385 E N 0.513 120.594 120.200 -0.200 0.000 2.238 385 E HA 0.593 4.943 4.350 -0.000 0.000 0.267 385 E C -1.084 175.369 176.600 -0.246 0.000 0.887 385 E CA -0.695 55.446 56.400 -0.432 0.000 0.769 385 E CB 1.851 31.188 29.700 -0.605 0.000 1.187 385 E HN 0.434 nan 8.360 nan 0.000 0.416 386 F N -1.393 118.413 119.950 -0.239 0.000 2.626 386 F HA 0.486 5.012 4.527 -0.000 0.000 0.311 386 F C -0.958 174.721 175.800 -0.202 0.000 1.088 386 F CA -1.341 56.515 58.000 -0.240 0.000 0.949 386 F CB 1.189 39.959 39.000 -0.383 0.000 1.322 386 F HN 0.084 nan 8.300 nan 0.000 0.461 387 D N 1.964 122.428 120.400 0.106 0.000 2.467 387 D HA 0.148 4.787 4.640 -0.000 0.000 0.220 387 D C -0.452 175.947 176.300 0.165 0.000 1.103 387 D CA 0.030 54.110 54.000 0.133 0.000 0.886 387 D CB 1.675 42.561 40.800 0.142 0.000 1.025 387 D HN 0.585 nan 8.370 nan 0.000 0.514 388 S N 1.249 117.129 115.700 0.300 0.000 2.564 388 S HA 0.020 4.490 4.470 -0.000 0.000 0.278 388 S C 0.887 175.773 174.600 0.477 0.000 1.333 388 S CA -0.617 57.801 58.200 0.365 0.000 1.048 388 S CB 0.749 64.264 63.200 0.524 0.000 0.900 388 S HN 0.337 nan 8.310 nan 0.000 0.505 389 D N 2.721 123.384 120.400 0.440 0.000 2.336 389 D HA 0.104 4.744 4.640 -0.000 0.000 0.229 389 D C 0.037 176.577 176.300 0.400 0.000 1.061 389 D CA 0.088 54.334 54.000 0.410 0.000 0.875 389 D CB -0.079 40.877 40.800 0.261 0.000 0.904 389 D HN 0.193 nan 8.370 nan 0.000 0.525 390 V N 0.384 120.457 119.914 0.266 0.000 2.656 390 V HA 0.208 4.328 4.120 -0.000 0.000 0.307 390 V C -0.362 175.576 176.094 -0.259 0.000 1.051 390 V CA -1.081 61.180 62.300 -0.065 0.000 0.893 390 V CB 2.334 34.120 31.823 -0.061 0.000 0.999 390 V HN 0.055 nan 8.190 nan 0.000 0.426 391 E N 2.816 122.512 120.200 -0.840 0.000 2.044 391 E HA 0.183 4.533 4.350 -0.000 0.000 0.282 391 E C 0.718 177.132 176.600 -0.309 0.000 1.031 391 E CA -0.217 55.747 56.400 -0.727 0.000 0.824 391 E CB 1.750 30.599 29.700 -1.419 0.000 1.076 391 E HN 0.697 nan 8.360 nan 0.000 0.395 392 V N 2.369 122.217 119.914 -0.111 0.000 3.217 392 V HA 0.196 4.316 4.120 -0.000 0.000 0.264 392 V C 1.060 177.100 176.094 -0.090 0.000 1.135 392 V CA 0.948 63.167 62.300 -0.134 0.000 1.142 392 V CB -1.012 30.699 31.823 -0.186 0.000 0.754 392 V HN 0.862 nan 8.190 nan 0.000 0.484 393 G N 0.773 109.545 108.800 -0.048 0.000 2.498 393 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.251 393 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.251 393 G C -0.637 174.263 174.900 -0.001 0.000 1.170 393 G CA 0.167 45.259 45.100 -0.013 0.000 0.944 393 G HN 0.558 nan 8.290 nan 0.000 0.567 394 D N 1.203 121.610 120.400 0.011 0.000 2.312 394 D HA 0.468 5.108 4.640 -0.000 0.000 0.252 394 D C 0.383 176.626 176.300 -0.096 0.000 1.150 394 D CA -0.119 53.891 54.000 0.016 0.000 0.870 394 D CB 1.504 42.384 40.800 0.133 0.000 1.153 394 D HN 0.333 nan 8.370 nan 0.000 0.457 395 L N 2.285 123.277 121.223 -0.384 0.000 2.380 395 L HA 0.062 4.401 4.340 -0.000 0.000 0.273 395 L C 1.705 178.638 176.870 0.105 0.000 1.138 395 L CA 0.531 55.241 54.840 -0.217 0.000 0.832 395 L CB 0.733 42.567 42.059 -0.374 0.000 1.124 395 L HN 0.402 nan 8.230 nan 0.000 0.454 396 E N 2.256 122.528 120.200 0.120 0.000 2.290 396 E HA 0.129 4.479 4.350 -0.000 0.000 0.199 396 E C -0.301 176.426 176.600 0.212 0.000 0.912 396 E CA 0.265 56.779 56.400 0.191 0.000 0.924 396 E CB 0.609 30.382 29.700 0.122 0.000 0.901 396 E HN 0.570 nan 8.360 nan 0.000 0.487 397 K N -0.468 119.911 120.400 -0.035 0.000 2.617 397 K HA 0.572 4.891 4.320 -0.000 0.000 0.293 397 K C -1.440 174.861 176.600 -0.499 0.000 1.034 397 K CA -0.778 55.313 56.287 -0.327 0.000 0.884 397 K CB 2.183 34.596 32.500 -0.146 0.000 1.541 397 K HN -0.063 nan 8.250 nan 0.000 0.409 398 V N 0.244 119.813 119.914 -0.574 0.000 2.962 398 V HA 0.598 4.718 4.120 -0.000 0.000 0.313 398 V C -1.774 174.263 176.094 -0.096 0.000 1.099 398 V CA -0.657 61.480 62.300 -0.271 0.000 0.971 398 V CB 2.158 33.751 31.823 -0.384 0.000 1.028 398 V HN 0.787 nan 8.190 nan 0.000 0.430 399 K N 4.629 125.063 120.400 0.057 0.000 2.371 399 K HA 0.561 4.880 4.320 -0.000 0.000 0.251 399 K C -1.722 174.971 176.600 0.154 0.000 0.934 399 K CA -0.414 55.914 56.287 0.068 0.000 0.798 399 K CB 2.650 35.164 32.500 0.024 0.000 1.204 399 K HN 0.598 nan 8.250 nan 0.000 0.427 400 F N 3.704 123.662 119.950 0.012 0.000 2.532 400 F HA 0.703 5.230 4.527 -0.000 0.000 0.321 400 F C -1.193 174.624 175.800 0.028 0.000 1.089 400 F CA -0.899 57.124 58.000 0.039 0.000 0.926 400 F CB 1.062 40.094 39.000 0.053 0.000 1.168 400 F HN 0.525 nan 8.300 nan 0.000 0.459 401 I N 6.299 126.345 120.570 -0.875 0.000 2.918 401 I HA 0.435 4.605 4.170 -0.000 0.000 0.301 401 I C -2.080 173.576 176.117 -0.769 0.000 1.312 401 I CA -0.481 60.395 61.300 -0.707 0.000 1.007 401 I CB 1.819 39.574 38.000 -0.408 0.000 1.281 401 I HN 0.870 nan 8.210 nan 0.000 0.440 402 W N 5.279 126.110 121.300 -0.781 0.000 3.029 402 W HA 0.620 5.280 4.660 -0.000 0.000 0.339 402 W C -2.735 173.397 176.519 -0.645 0.000 1.198 402 W CA -0.941 56.081 57.345 -0.539 0.000 1.148 402 W CB 0.867 30.169 29.460 -0.263 0.000 1.451 402 W HN 0.445 nan 8.180 nan 0.000 0.564 403 Y N 1.939 122.186 120.300 -0.089 0.000 2.457 403 Y HA 0.232 4.782 4.550 -0.000 0.000 0.343 403 Y C 0.353 176.206 175.900 -0.077 0.000 0.994 403 Y CA -0.875 57.033 58.100 -0.321 0.000 1.031 403 Y CB 1.776 40.054 38.460 -0.302 0.000 1.246 403 Y HN 0.441 nan 8.280 nan 0.000 0.449 407 V N -0.168 119.777 119.914 0.050 0.000 2.994 407 V HA 0.549 4.669 4.120 -0.000 0.000 0.318 407 V C 1.285 177.393 176.094 0.023 0.000 1.085 407 V CA -0.763 61.557 62.300 0.034 0.000 0.998 407 V CB 1.473 33.324 31.823 0.047 0.000 1.063 407 V HN 0.109 nan 8.190 nan 0.000 0.447 408 I N 0.761 121.338 120.570 0.011 0.000 3.001 408 I HA 0.112 4.282 4.170 -0.000 0.000 0.268 408 I C 0.647 176.769 176.117 0.009 0.000 1.267 408 I CA 0.805 62.105 61.300 -0.000 0.000 1.472 408 I CB -0.825 37.171 38.000 -0.006 0.000 1.089 408 I HN 0.799 nan 8.210 nan 0.000 0.468 409 N N -1.074 117.641 118.700 0.025 0.000 3.574 409 N HA 0.629 5.368 4.740 -0.000 0.000 0.340 409 N C -0.115 175.427 175.510 0.053 0.000 1.650 409 N CA -0.659 52.409 53.050 0.031 0.000 0.762 409 N CB 1.406 39.907 38.487 0.024 0.000 2.206 409 N HN -0.071 nan 8.380 nan 0.000 0.621 410 L N -1.568 119.687 121.223 0.054 0.000 1.824 410 L HA -0.150 4.190 4.340 -0.000 0.000 0.499 410 L C -1.388 175.521 176.870 0.064 0.000 0.731 410 L CA 1.975 56.854 54.840 0.066 0.000 3.033 410 L CB -2.094 40.025 42.059 0.100 0.000 0.823 410 L HN 0.790 nan 8.230 nan 0.000 0.718 411 T N 2.122 116.715 114.554 0.065 0.000 1.884 411 T HA 0.026 4.376 4.350 -0.000 0.000 0.603 411 T C 0.090 174.827 174.700 0.062 0.000 0.914 411 T CA 0.290 62.421 62.100 0.052 0.000 3.205 411 T CB -1.104 67.785 68.868 0.035 0.000 1.886 411 T HN 1.332 nan 8.240 nan 0.000 0.439 412 L N -0.663 120.603 121.223 0.072 0.000 3.634 412 L HA -0.117 4.222 4.340 -0.000 0.000 0.423 412 L C -0.636 176.309 176.870 0.124 0.000 1.253 412 L CA 0.978 55.870 54.840 0.086 0.000 0.885 412 L CB -2.314 39.778 42.059 0.055 0.000 1.789 412 L HN 0.722 nan 8.230 nan 0.000 0.904 413 P HA 0.273 nan 4.420 nan 0.000 0.271 413 P C -0.014 177.456 177.300 0.282 0.000 1.218 413 P CA 0.008 63.217 63.100 0.182 0.000 0.780 413 P CB 0.985 32.785 31.700 0.166 0.000 0.901 414 K N 1.209 121.711 120.400 0.170 0.000 2.292 414 K HA 0.571 4.891 4.320 -0.000 0.000 0.257 414 K C -0.700 175.915 176.600 0.026 0.000 0.940 414 K CA -0.949 55.458 56.287 0.200 0.000 0.811 414 K CB 2.082 34.661 32.500 0.132 0.000 1.120 414 K HN 0.179 nan 8.250 nan 0.000 0.428 415 V N 1.214 121.097 119.914 -0.051 0.000 2.864 415 V HA 0.746 4.865 4.120 -0.000 0.000 0.314 415 V C 0.218 176.274 176.094 -0.063 0.000 1.073 415 V CA -0.655 61.461 62.300 -0.308 0.000 0.956 415 V CB 2.057 33.299 31.823 -0.968 0.000 1.023 415 V HN 0.994 nan 8.190 nan 0.000 0.435 416 G N 0.960 109.662 108.800 -0.163 0.000 2.921 416 G HA2 0.846 4.806 3.960 -0.000 0.000 0.291 416 G HA3 0.846 4.806 3.960 -0.000 0.000 0.291 416 G C -1.461 173.091 174.900 -0.580 0.000 1.370 416 G CA -0.250 44.676 45.100 -0.289 0.000 0.847 416 G HN 1.174 nan 8.290 nan 0.000 0.532 417 A N -0.589 121.833 122.820 -0.662 0.000 2.381 417 A HA 0.638 4.958 4.320 -0.000 0.000 0.299 417 A C 0.804 178.236 177.584 -0.254 0.000 1.049 417 A CA 0.400 52.136 52.037 -0.501 0.000 0.715 417 A CB 1.513 20.089 19.000 -0.707 0.000 1.222 417 A HN 1.454 nan 8.150 nan 0.000 0.428 418 S N 1.809 117.424 115.700 -0.141 0.000 2.371 418 S HA 0.084 4.554 4.470 -0.000 0.000 0.224 418 S C 0.728 175.306 174.600 -0.036 0.000 1.029 418 S CA 1.219 59.373 58.200 -0.076 0.000 0.978 418 S CB -0.096 63.071 63.200 -0.056 0.000 0.833 418 S HN 0.732 nan 8.310 nan 0.000 0.466 419 K N -0.222 120.165 120.400 -0.020 0.000 2.502 419 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 419 K C -2.104 174.535 176.600 0.064 0.000 0.938 419 K CA -0.720 55.588 56.287 0.034 0.000 0.819 419 K CB 1.755 34.269 32.500 0.023 0.000 1.333 419 K HN 0.183 nan 8.250 nan 0.000 0.434 420 I N 2.121 122.779 120.570 0.146 0.000 2.533 420 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 420 I C -0.900 175.378 176.117 0.268 0.000 1.056 420 I CA -0.670 60.747 61.300 0.196 0.000 1.057 420 I CB 2.584 40.720 38.000 0.226 0.000 1.240 420 I HN 0.540 nan 8.210 nan 0.000 0.423 421 T N 5.229 119.917 114.554 0.222 0.000 2.824 421 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 421 T C -0.914 173.943 174.700 0.261 0.000 0.993 421 T CA -0.492 61.744 62.100 0.228 0.000 0.967 421 T CB 2.117 71.067 68.868 0.136 0.000 0.960 421 T HN 0.315 nan 8.240 nan 0.000 0.441 422 V N 3.210 123.334 119.914 0.351 0.000 2.448 422 V HA 0.608 4.727 4.120 -0.000 0.000 0.295 422 V C -0.624 175.710 176.094 0.400 0.000 1.025 422 V CA -0.688 61.809 62.300 0.328 0.000 0.859 422 V CB 1.481 33.495 31.823 0.319 0.000 0.988 422 V HN 0.948 nan 8.190 nan 0.000 0.431 423 E N 6.408 126.810 120.200 0.335 0.000 2.151 423 E HA 0.470 4.819 4.350 -0.000 0.000 0.275 423 E C -0.286 176.629 176.600 0.524 0.000 0.936 423 E CA -0.771 55.876 56.400 0.412 0.000 0.777 423 E CB 1.222 31.159 29.700 0.394 0.000 1.108 423 E HN 0.750 nan 8.360 nan 0.000 0.401 424 R N 2.049 122.845 120.500 0.495 0.000 2.615 424 R HA 0.045 4.385 4.340 -0.000 0.000 0.270 424 R C 1.189 177.629 176.300 0.234 0.000 1.081 424 R CA -0.148 56.183 56.100 0.385 0.000 1.154 424 R CB 0.448 30.969 30.300 0.368 0.000 1.063 424 R HN 0.653 nan 8.270 nan 0.000 0.519 425 N N 1.122 119.883 118.700 0.100 0.000 2.520 425 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 425 N C 0.526 175.967 175.510 -0.115 0.000 1.068 425 N CA 1.259 54.226 53.050 -0.139 0.000 0.911 425 N CB -0.086 38.479 38.487 0.129 0.000 0.961 425 N HN 0.574 nan 8.380 nan 0.000 0.446 426 D N -1.828 118.565 120.400 -0.011 0.000 2.340 426 D HA 0.141 4.781 4.640 -0.000 0.000 0.220 426 D C 1.259 177.560 176.300 0.000 0.000 1.039 426 D CA 0.537 54.537 54.000 -0.000 0.000 0.866 426 D CB -0.502 40.323 40.800 0.041 0.000 0.913 426 D HN 0.360 nan 8.370 nan 0.000 0.523 427 G N 0.290 109.089 108.800 -0.003 0.000 2.175 427 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 427 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 427 G C 0.368 175.305 174.900 0.060 0.000 0.982 427 G CA 0.305 45.416 45.100 0.019 0.000 0.641 427 G HN 0.773 nan 8.290 nan 0.000 0.527 428 S N -0.453 115.298 115.700 0.084 0.000 2.564 428 S HA 0.657 5.127 4.470 -0.000 0.000 0.278 428 S C 0.129 174.767 174.600 0.064 0.000 1.333 428 S CA -0.125 58.084 58.200 0.016 0.000 1.048 428 S CB 2.599 65.814 63.200 0.024 0.000 0.900 428 S HN 1.040 nan 8.310 nan 0.000 0.505 429 V N 2.813 122.648 119.914 -0.131 0.000 2.628 429 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 429 V C -1.079 174.847 176.094 -0.280 0.000 1.045 429 V CA -0.708 61.579 62.300 -0.022 0.000 0.905 429 V CB 1.246 33.067 31.823 -0.003 0.000 0.997 429 V HN 0.875 nan 8.190 nan 0.000 0.436 430 F N 2.625 122.608 119.950 0.056 0.000 2.561 430 F HA 0.556 5.083 4.527 -0.000 0.000 0.313 430 F C 0.150 175.847 175.800 -0.173 0.000 1.126 430 F CA -0.750 57.207 58.000 -0.072 0.000 0.918 430 F CB 1.922 40.983 39.000 0.102 0.000 1.199 430 F HN 0.349 nan 8.300 nan 0.000 0.444 431 N N 2.872 121.387 118.700 -0.308 0.000 2.321 431 N HA 0.601 5.340 4.740 -0.000 0.000 0.299 431 N C -1.626 173.563 175.510 -0.536 0.000 1.048 431 N CA -0.440 52.470 53.050 -0.233 0.000 0.836 431 N CB 2.305 40.717 38.487 -0.126 0.000 1.269 431 N HN 0.345 nan 8.380 nan 0.000 0.486 432 F N 0.295 120.297 119.950 0.086 0.000 2.569 432 F HA 0.441 4.968 4.527 -0.000 0.000 0.312 432 F C -0.159 175.662 175.800 0.035 0.000 1.109 432 F CA -0.734 57.307 58.000 0.067 0.000 0.919 432 F CB 1.461 40.509 39.000 0.080 0.000 1.211 432 F HN 0.232 nan 8.300 nan 0.000 0.446 433 c N 1.031 119.730 118.600 0.165 0.000 2.614 433 c HA 0.894 5.464 4.570 -0.000 0.000 0.320 433 c C -0.168 173.958 174.090 0.060 0.000 1.200 433 c CA -0.726 55.651 56.329 0.080 0.000 1.700 433 c CB 1.766 44.298 42.510 0.037 0.000 2.275 433 c HN 0.851 nan 8.230 nan 0.000 0.492 434 S N -0.451 115.257 115.700 0.015 0.000 2.570 434 S HA 0.431 4.900 4.470 -0.000 0.000 0.270 434 S C -0.258 174.329 174.600 -0.022 0.000 1.149 434 S CA -0.346 57.852 58.200 -0.002 0.000 0.837 434 S CB 1.372 64.563 63.200 -0.016 0.000 1.124 434 S HN 0.803 nan 8.310 nan 0.000 0.465 435 E N 0.720 120.910 120.200 -0.016 0.000 2.490 435 E HA 0.146 4.496 4.350 -0.000 0.000 0.209 435 E C -0.503 176.086 176.600 -0.019 0.000 0.971 435 E CA 0.139 56.527 56.400 -0.019 0.000 0.988 435 E CB 0.583 30.278 29.700 -0.009 0.000 1.029 435 E HN 0.629 nan 8.360 nan 0.000 0.496 436 E N 1.818 122.010 120.200 -0.013 0.000 2.366 436 E HA 0.164 4.514 4.350 -0.000 0.000 0.266 436 E C -0.096 176.503 176.600 -0.002 0.000 1.051 436 E CA 0.028 56.429 56.400 0.001 0.000 0.884 436 E CB 0.877 30.587 29.700 0.017 0.000 1.006 436 E HN -0.055 nan 8.360 nan 0.000 0.417 437 T N -1.266 113.300 114.554 0.020 0.000 2.918 437 T HA 0.667 5.017 4.350 -0.000 0.000 0.286 437 T C -0.153 174.611 174.700 0.106 0.000 1.026 437 T CA -0.995 61.131 62.100 0.044 0.000 1.031 437 T CB 1.262 70.146 68.868 0.026 0.000 1.046 437 T HN 0.346 nan 8.240 nan 0.000 0.479 438 V N -1.192 118.842 119.914 0.200 0.000 3.114 438 V HA 0.683 4.802 4.120 -0.000 0.000 0.308 438 V C -0.291 176.014 176.094 0.352 0.000 1.168 438 V CA -1.635 60.797 62.300 0.220 0.000 1.015 438 V CB 1.717 33.665 31.823 0.208 0.000 1.050 438 V HN 0.971 nan 8.190 nan 0.000 0.433 439 R N 0.591 121.221 120.500 0.217 0.000 2.726 439 R HA 0.297 4.637 4.340 -0.000 0.000 0.272 439 R C 0.348 176.595 176.300 -0.087 0.000 1.097 439 R CA -0.476 55.732 56.100 0.180 0.000 1.198 439 R CB 0.644 30.969 30.300 0.043 0.000 1.114 439 R HN 0.956 nan 8.270 nan 0.000 0.550 440 E N 1.139 121.027 120.200 -0.520 0.000 2.467 440 E HA -0.217 4.133 4.350 -0.000 0.000 0.264 440 E C -0.287 175.895 176.600 -0.696 0.000 1.020 440 E CA 0.298 55.952 56.400 -1.244 0.000 0.945 440 E CB 0.326 29.395 29.700 -1.052 0.000 0.942 440 E HN 0.511 nan 8.360 nan 0.000 0.449 441 D N 1.719 121.613 120.400 -0.843 0.000 2.870 441 D HA -0.158 4.482 4.640 -0.000 0.000 0.228 441 D C -1.611 174.508 176.300 -0.301 0.000 1.147 441 D CA 0.663 54.355 54.000 -0.514 0.000 0.757 441 D CB -0.930 39.780 40.800 -0.150 0.000 1.091 441 D HN 0.122 nan 8.370 nan 0.000 0.429 442 V N 1.522 121.266 119.914 -0.283 0.000 2.483 442 V HA 0.351 4.470 4.120 -0.000 0.000 0.297 442 V C 0.807 176.846 176.094 -0.092 0.000 1.027 442 V CA -0.844 61.379 62.300 -0.128 0.000 0.855 442 V CB 1.889 33.678 31.823 -0.057 0.000 0.995 442 V HN 0.098 nan 8.190 nan 0.000 0.424 443 L N 5.492 126.674 121.223 -0.067 0.000 2.433 443 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 443 L C -0.039 176.849 176.870 0.030 0.000 1.128 443 L CA 0.136 54.957 54.840 -0.033 0.000 0.875 443 L CB 0.557 42.591 42.059 -0.041 0.000 1.171 443 L HN 0.459 nan 8.230 nan 0.000 0.463 444 L N 3.825 125.122 121.223 0.123 0.000 2.292 444 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 444 L C -0.159 176.757 176.870 0.076 0.000 1.065 444 L CA -0.156 54.772 54.840 0.145 0.000 0.806 444 L CB 1.557 43.799 42.059 0.304 0.000 1.175 444 L HN 0.562 nan 8.230 nan 0.000 0.431 445 T N 5.625 120.182 114.554 0.005 0.000 2.758 445 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 445 T C -0.243 174.449 174.700 -0.013 0.000 0.981 445 T CA -0.404 61.665 62.100 -0.052 0.000 0.965 445 T CB 1.156 69.951 68.868 -0.122 0.000 0.927 445 T HN 0.247 nan 8.240 nan 0.000 0.448 446 L N 2.893 124.113 121.223 -0.005 0.000 2.325 446 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 446 L C 0.886 177.833 176.870 0.129 0.000 1.054 446 L CA -0.225 54.654 54.840 0.065 0.000 0.804 446 L CB 1.484 43.605 42.059 0.103 0.000 1.200 446 L HN 0.555 nan 8.230 nan 0.000 0.436 447 T N 1.492 116.163 114.554 0.195 0.000 2.943 447 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 447 T C -0.035 174.876 174.700 0.353 0.000 1.015 447 T CA -0.527 61.720 62.100 0.245 0.000 1.042 447 T CB 1.501 70.439 68.868 0.116 0.000 1.055 447 T HN 0.713 nan 8.240 nan 0.000 0.500 448 A N 1.363 124.368 122.820 0.308 0.000 2.520 448 A HA 0.431 4.751 4.320 -0.000 0.000 0.245 448 A C 0.795 178.370 177.584 -0.014 0.000 1.072 448 A CA -0.510 51.528 52.037 0.002 0.000 0.761 448 A CB -1.015 17.973 19.000 -0.019 0.000 1.004 448 A HN 1.061 nan 8.150 nan 0.000 0.499 449 c N 0.000 118.546 118.600 -0.090 0.000 2.653 449 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 449 c CA 0.000 56.298 56.329 -0.052 0.000 1.963 449 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 449 c HN 0.000 nan 8.230 nan 0.000 0.568