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 3bz9_1_A DATA FIRST_RESID 2 DATA SEQUENCE NPIHDRTSDY HKYLKVKQGD SDLFKLTVSD KRYIWYNPDP KERDSYECGE DATA SEQUENCE IVSETSDSFT FKTVDXQDRQ VKKDDANQRN PIKFDGVEDM SELSYLNEPA DATA SEQUENCE VFHNLRVRYN QDLIYTYSGL FLVAVNPFKR IPIYTQEMVD IFKGRRRNEV DATA SEQUENCE APHIFAISDV AYRSMLDDRQ NQSLLITGES GAGKTENTKK VIQYLASVAG DATA SEQUENCE RXXXXXXGVL EQQILQANPI LEAFGNAKTT RNNNSSRFGK FIEIQFNSAG DATA SEQUENCE FISGASIQSY LLEKSRVVFQ SETERNYHIF YQLLAGATAE EKKALHLAGP DATA SEQUENCE ESFNYLNQSG CVDIKGVSDS EEFKITRQAM DIVGFSQEEQ MSIFKIIAGI DATA SEQUENCE LHLGNIKFEK GAGEGAVLKD KTALNAASTV FGVNPSVLEK ALMEPRILAG DATA SEQUENCE RDLVAQHLNV EKSSSSRDAL VKALYGRLFL WLVKKINNVL CQERKAYFIG DATA SEQUENCE VLDISGFEIF KVNSFEQLCI NYTNEKLQQF FNHHMFKLEQ EEYLKEKINW DATA SEQUENCE TFIDFGLDSQ ATIDLIDGRQ PPGILALLDE QSVFPNATDN TLITKLHSHF DATA SEQUENCE SKKNAKYEEP RFSKTEFGVT HYAGQVMYEI QDWLEKNKDP LQQDLELCFK DATA SEQUENCE DSSDNVVTKL FNDPNIASRA KKGANFITVA AQYKEQLASL MATLETTNPH DATA SEQUENCE FVRCIIPNNK QLPAKLEDKV VLDQLRCNGV LEGIRITRKG FPNRIIYXXF DATA SEQUENCE VXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXQYRFGI TKIFFR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.497 175.510 -0.021 0.000 1.280 2 N CA 0.000 53.056 53.050 0.010 0.000 0.885 2 N CB 0.000 38.575 38.487 0.147 0.000 1.341 3 P HA -0.040 nan 4.420 nan 0.000 0.220 3 P C 1.266 178.520 177.300 -0.077 0.000 1.148 3 P CA 0.668 63.739 63.100 -0.049 0.000 0.803 3 P CB 0.408 32.072 31.700 -0.059 0.000 0.782 4 I N -0.805 119.527 120.570 -0.397 0.000 2.151 4 I HA -0.292 3.876 4.170 -0.003 0.000 0.243 4 I C 2.212 178.218 176.117 -0.186 0.000 1.080 4 I CA 1.588 62.551 61.300 -0.561 0.000 1.339 4 I CB -0.673 36.847 38.000 -0.799 0.000 1.039 4 I HN 0.170 nan 8.210 nan 0.000 0.409 5 H N -1.011 118.094 119.070 0.058 0.000 2.562 5 H HA 0.098 4.652 4.556 -0.003 0.000 0.267 5 H C 0.402 175.704 175.328 -0.043 0.000 0.959 5 H CA 0.132 56.210 56.048 0.051 0.000 1.204 5 H CB -0.116 29.649 29.762 0.005 0.000 1.430 5 H HN 0.214 nan 8.280 nan 0.000 0.545 6 D N 1.255 121.678 120.400 0.038 0.000 2.352 6 D HA 0.082 4.720 4.640 -0.003 0.000 0.245 6 D C 1.541 177.712 176.300 -0.214 0.000 1.224 6 D CA 0.040 54.011 54.000 -0.048 0.000 0.879 6 D CB 0.577 41.382 40.800 0.008 0.000 1.057 6 D HN 0.273 nan 8.370 nan 0.000 0.491 7 R N 2.420 122.699 120.500 -0.369 0.000 2.200 7 R HA -0.117 4.221 4.340 -0.003 0.000 0.234 7 R C 1.914 178.113 176.300 -0.168 0.000 1.127 7 R CA 2.025 57.826 56.100 -0.498 0.000 0.989 7 R CB -1.518 28.595 30.300 -0.312 0.000 0.869 7 R HN 0.666 nan 8.270 nan 0.000 0.459 8 T N -1.593 112.912 114.554 -0.081 0.000 3.100 8 T HA 0.044 4.392 4.350 -0.003 0.000 0.253 8 T C 1.282 175.997 174.700 0.025 0.000 1.118 8 T CA 0.452 62.539 62.100 -0.023 0.000 1.058 8 T CB -0.433 68.423 68.868 -0.019 0.000 0.953 8 T HN 0.610 nan 8.240 nan 0.000 0.515 9 S N 1.538 117.281 115.700 0.072 0.000 2.576 9 S HA 0.046 4.514 4.470 -0.003 0.000 0.272 9 S C 0.685 175.373 174.600 0.146 0.000 1.352 9 S CA -0.437 57.840 58.200 0.129 0.000 1.021 9 S CB 0.533 63.841 63.200 0.181 0.000 0.887 9 S HN 0.180 nan 8.310 nan 0.000 0.542 10 D N 0.566 121.073 120.400 0.178 0.000 2.149 10 D HA -0.137 4.501 4.640 -0.003 0.000 0.198 10 D C 1.467 177.937 176.300 0.283 0.000 0.990 10 D CA 1.673 55.823 54.000 0.251 0.000 0.839 10 D CB -0.536 40.465 40.800 0.335 0.000 0.948 10 D HN 0.811 nan 8.370 nan 0.000 0.460 11 Y N 1.417 121.803 120.300 0.144 0.000 2.069 11 Y HA -0.323 4.225 4.550 -0.003 0.000 0.278 11 Y C 2.501 178.413 175.900 0.019 0.000 1.175 11 Y CA 1.981 60.138 58.100 0.095 0.000 1.134 11 Y CB -0.329 38.151 38.460 0.033 0.000 0.965 11 Y HN 0.148 nan 8.280 nan 0.000 0.498 12 H N -0.029 119.078 119.070 0.063 0.000 2.326 12 H HA -0.145 4.409 4.556 -0.003 0.000 0.301 12 H C 2.348 177.575 175.328 -0.168 0.000 1.081 12 H CA 1.833 57.838 56.048 -0.072 0.000 1.334 12 H CB -0.084 29.691 29.762 0.022 0.000 1.385 12 H HN 0.353 nan 8.280 nan 0.000 0.504 13 K N 0.198 120.536 120.400 -0.104 0.000 2.032 13 K HA -0.192 4.127 4.320 -0.003 0.000 0.209 13 K C 1.356 177.642 176.600 -0.524 0.000 1.048 13 K CA 1.713 57.766 56.287 -0.389 0.000 0.927 13 K CB 0.055 32.179 32.500 -0.628 0.000 0.712 13 K HN 0.224 nan 8.250 nan 0.000 0.441 14 Y N -0.955 119.302 120.300 -0.072 0.000 2.481 14 Y HA 0.186 4.734 4.550 -0.003 0.000 0.258 14 Y C 1.308 177.107 175.900 -0.168 0.000 1.103 14 Y CA 0.154 58.191 58.100 -0.106 0.000 1.287 14 Y CB 0.628 39.044 38.460 -0.074 0.000 1.108 14 Y HN -0.049 nan 8.280 nan 0.000 0.529 15 L N -0.868 120.262 121.223 -0.155 0.000 2.966 15 L HA 0.241 4.580 4.340 -0.003 0.000 0.262 15 L C -0.090 176.585 176.870 -0.324 0.000 1.165 15 L CA 0.110 54.802 54.840 -0.248 0.000 0.978 15 L CB 0.498 42.351 42.059 -0.344 0.000 1.337 15 L HN -0.247 nan 8.230 nan 0.000 0.563 16 K N 0.804 121.003 120.400 -0.335 0.000 2.318 16 K HA 0.462 4.780 4.320 -0.003 0.000 0.249 16 K C -0.585 175.928 176.600 -0.145 0.000 0.942 16 K CA -0.780 55.332 56.287 -0.292 0.000 0.808 16 K CB 3.114 35.316 32.500 -0.498 0.000 1.189 16 K HN -0.339 nan 8.250 nan 0.000 0.428 17 V N 2.064 121.923 119.914 -0.091 0.000 2.599 17 V HA -0.054 4.064 4.120 -0.003 0.000 0.300 17 V C 0.850 176.934 176.094 -0.017 0.000 1.034 17 V CA -0.053 62.218 62.300 -0.049 0.000 1.115 17 V CB 0.636 32.443 31.823 -0.027 0.000 0.934 17 V HN 0.605 nan 8.190 nan 0.000 0.485 18 K N 4.769 125.156 120.400 -0.023 0.000 2.448 18 K HA 0.027 4.345 4.320 -0.003 0.000 0.278 18 K C 0.159 176.766 176.600 0.011 0.000 1.009 18 K CA -0.439 55.844 56.287 -0.007 0.000 0.995 18 K CB 0.765 33.249 32.500 -0.026 0.000 0.917 18 K HN 0.814 nan 8.250 nan 0.000 0.481 19 Q N 2.418 122.231 119.800 0.021 0.000 2.436 19 Q HA 0.058 4.397 4.340 -0.003 0.000 0.326 19 Q C 0.483 176.495 176.000 0.020 0.000 1.079 19 Q CA 1.462 57.279 55.803 0.022 0.000 1.049 19 Q CB 0.014 28.758 28.738 0.011 0.000 1.047 19 Q HN 0.838 nan 8.270 nan 0.000 0.386 20 G N 3.725 112.545 108.800 0.032 0.000 2.606 20 G HA2 0.338 4.296 3.960 -0.003 0.000 0.252 20 G HA3 0.338 4.296 3.960 -0.003 0.000 0.252 20 G C -0.578 174.350 174.900 0.045 0.000 1.206 20 G CA -0.156 44.969 45.100 0.040 0.000 0.861 20 G HN 0.852 nan 8.290 nan 0.000 0.561 21 D N -2.057 118.372 120.400 0.047 0.000 2.549 21 D HA 0.317 4.955 4.640 -0.003 0.000 0.270 21 D C 1.673 178.020 176.300 0.078 0.000 1.181 21 D CA 0.068 54.093 54.000 0.042 0.000 1.070 21 D CB 0.637 41.452 40.800 0.026 0.000 1.154 21 D HN 0.321 nan 8.370 nan 0.000 0.602 22 S N -0.877 114.857 115.700 0.057 0.000 2.399 22 S HA -0.200 4.268 4.470 -0.003 0.000 0.231 22 S C 1.126 175.805 174.600 0.131 0.000 1.022 22 S CA 1.081 59.332 58.200 0.085 0.000 0.983 22 S CB -0.504 62.713 63.200 0.028 0.000 0.803 22 S HN 0.445 nan 8.310 nan 0.000 0.480 23 D N 1.559 122.010 120.400 0.084 0.000 2.097 23 D HA -0.003 4.635 4.640 -0.003 0.000 0.197 23 D C 1.890 178.235 176.300 0.074 0.000 0.984 23 D CA 0.851 54.894 54.000 0.071 0.000 0.826 23 D CB -0.580 40.246 40.800 0.043 0.000 0.973 23 D HN 0.335 nan 8.370 nan 0.000 0.460 24 L N 0.135 121.401 121.223 0.073 0.000 2.042 24 L HA -0.125 4.213 4.340 -0.003 0.000 0.210 24 L C 2.156 179.072 176.870 0.077 0.000 1.076 24 L CA 1.309 56.184 54.840 0.059 0.000 0.749 24 L CB -0.710 41.379 42.059 0.051 0.000 0.893 24 L HN -0.024 nan 8.230 nan 0.000 0.432 25 F N 0.388 120.336 119.950 -0.003 0.000 2.091 25 F HA -0.321 4.205 4.527 -0.003 0.000 0.299 25 F C 2.361 178.162 175.800 0.001 0.000 1.103 25 F CA 2.104 60.102 58.000 -0.003 0.000 1.228 25 F CB -0.201 38.797 39.000 -0.004 0.000 0.984 25 F HN 0.023 nan 8.300 nan 0.000 0.477 26 K N 0.293 120.759 120.400 0.110 0.000 2.044 26 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 26 K C 2.023 178.571 176.600 -0.086 0.000 1.049 26 K CA 2.064 58.354 56.287 0.005 0.000 0.927 26 K CB -0.543 32.006 32.500 0.081 0.000 0.713 26 K HN 0.366 nan 8.250 nan 0.000 0.443 27 L N 0.551 121.743 121.223 -0.052 0.000 2.131 27 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 27 L C 2.296 179.106 176.870 -0.099 0.000 1.092 27 L CA 1.194 56.000 54.840 -0.056 0.000 0.759 27 L CB -0.647 41.389 42.059 -0.039 0.000 0.903 27 L HN 0.221 nan 8.230 nan 0.000 0.435 28 T N -0.759 113.693 114.554 -0.169 0.000 2.951 28 T HA -0.090 4.259 4.350 -0.003 0.000 0.268 28 T C 1.725 176.275 174.700 -0.251 0.000 1.073 28 T CA 1.418 63.400 62.100 -0.197 0.000 1.134 28 T CB -0.096 68.650 68.868 -0.204 0.000 0.884 28 T HN 0.359 nan 8.240 nan 0.000 0.479 29 V N -0.670 119.022 119.914 -0.369 0.000 3.608 29 V HA 0.280 4.399 4.120 -0.003 0.000 0.269 29 V C 1.104 177.108 176.094 -0.151 0.000 1.245 29 V CA -0.423 61.685 62.300 -0.320 0.000 1.138 29 V CB -0.576 30.942 31.823 -0.508 0.000 0.841 29 V HN 0.281 nan 8.190 nan 0.000 0.451 30 S N 2.944 118.582 115.700 -0.103 0.000 2.573 30 S HA -0.080 4.388 4.470 -0.003 0.000 0.297 30 S C 1.098 175.689 174.600 -0.014 0.000 1.280 30 S CA 0.543 58.724 58.200 -0.032 0.000 1.061 30 S CB 0.169 63.380 63.200 0.018 0.000 0.812 30 S HN 0.800 nan 8.310 nan 0.000 0.500 31 D N 3.353 123.745 120.400 -0.014 0.000 2.340 31 D HA 0.031 4.669 4.640 -0.003 0.000 0.220 31 D C 0.088 176.368 176.300 -0.033 0.000 1.039 31 D CA 0.088 54.079 54.000 -0.016 0.000 0.866 31 D CB 0.013 40.803 40.800 -0.016 0.000 0.913 31 D HN 0.458 nan 8.370 nan 0.000 0.523 32 K N 0.764 121.141 120.400 -0.037 0.000 2.258 32 K HA 0.345 4.663 4.320 -0.003 0.000 0.264 32 K C 0.271 176.741 176.600 -0.216 0.000 1.007 32 K CA -0.069 56.124 56.287 -0.157 0.000 0.941 32 K CB 1.070 33.470 32.500 -0.166 0.000 0.966 32 K HN -0.067 nan 8.250 nan 0.000 0.480 33 R N 1.348 121.571 120.500 -0.462 0.000 2.750 33 R HA 0.431 4.769 4.340 -0.003 0.000 0.281 33 R C -1.224 174.631 176.300 -0.742 0.000 0.972 33 R CA -0.785 55.081 56.100 -0.389 0.000 0.912 33 R CB 1.259 31.404 30.300 -0.260 0.000 1.187 33 R HN 0.474 nan 8.270 nan 0.000 0.464 34 Y N 0.019 120.147 120.300 -0.287 0.000 2.576 34 Y HA 0.656 5.204 4.550 -0.003 0.000 0.346 34 Y C -0.570 175.016 175.900 -0.524 0.000 1.018 34 Y CA -0.945 56.924 58.100 -0.386 0.000 1.050 34 Y CB 2.213 40.425 38.460 -0.415 0.000 1.280 34 Y HN 0.300 nan 8.280 nan 0.000 0.474 35 I N 0.665 120.984 120.570 -0.420 0.000 2.647 35 I HA 0.505 4.673 4.170 -0.003 0.000 0.295 35 I C -1.854 173.995 176.117 -0.447 0.000 1.078 35 I CA -1.342 59.660 61.300 -0.498 0.000 1.048 35 I CB 1.153 38.785 38.000 -0.613 0.000 1.239 35 I HN 0.739 nan 8.210 nan 0.000 0.421 36 W N 7.622 128.828 121.300 -0.157 0.000 2.331 36 W HA 0.605 5.263 4.660 -0.003 0.000 0.306 36 W C -0.531 176.027 176.519 0.065 0.000 1.162 36 W CA -0.312 56.986 57.345 -0.079 0.000 1.232 36 W CB 0.853 30.167 29.460 -0.243 0.000 1.235 36 W HN 0.735 nan 8.180 nan 0.000 0.479 37 Y N 0.264 120.728 120.300 0.273 0.000 2.570 37 Y HA 0.532 5.080 4.550 -0.003 0.000 0.345 37 Y C -0.840 175.205 175.900 0.242 0.000 1.014 37 Y CA -2.296 55.908 58.100 0.175 0.000 1.063 37 Y CB 0.896 39.302 38.460 -0.090 0.000 1.272 37 Y HN 0.355 nan 8.280 nan 0.000 0.477 38 N N 4.375 123.115 118.700 0.066 0.000 2.415 38 N HA 0.249 4.987 4.740 -0.003 0.000 0.246 38 N C -2.190 173.378 175.510 0.096 0.000 1.078 38 N CA -1.441 51.534 53.050 -0.126 0.000 0.942 38 N CB 1.118 39.522 38.487 -0.138 0.000 1.140 38 N HN 0.521 nan 8.380 nan 0.000 0.501 39 P HA -0.173 nan 4.420 nan 0.000 0.216 39 P C -0.231 177.145 177.300 0.126 0.000 1.150 39 P CA 1.443 64.662 63.100 0.198 0.000 0.843 39 P CB 0.262 32.013 31.700 0.084 0.000 0.787 40 D N -1.658 118.763 120.400 0.034 0.000 2.440 40 D HA 0.132 4.770 4.640 -0.003 0.000 0.239 40 D C -1.824 174.472 176.300 -0.007 0.000 1.084 40 D CA -2.428 51.583 54.000 0.018 0.000 0.843 40 D CB 1.542 42.339 40.800 -0.005 0.000 1.097 40 D HN -0.023 nan 8.370 nan 0.000 0.531 41 P HA -0.066 nan 4.420 nan 0.000 0.229 41 P C 1.049 178.341 177.300 -0.014 0.000 1.160 41 P CA 0.713 63.818 63.100 0.010 0.000 0.777 41 P CB 0.267 31.989 31.700 0.036 0.000 0.814 42 K N 0.742 121.133 120.400 -0.015 0.000 2.211 42 K HA -0.083 4.236 4.320 -0.003 0.000 0.203 42 K C 1.201 177.775 176.600 -0.043 0.000 1.050 42 K CA 1.026 57.299 56.287 -0.022 0.000 0.945 42 K CB -0.972 31.519 32.500 -0.016 0.000 0.732 42 K HN 0.399 nan 8.250 nan 0.000 0.451 43 E N 0.698 120.860 120.200 -0.063 0.000 2.167 43 E HA 0.208 4.557 4.350 -0.003 0.000 0.247 43 E C 0.226 176.730 176.600 -0.161 0.000 0.961 43 E CA -0.567 55.777 56.400 -0.095 0.000 0.797 43 E CB 1.079 30.727 29.700 -0.087 0.000 1.182 43 E HN 0.211 nan 8.360 nan 0.000 0.437 44 R N 0.981 121.388 120.500 -0.154 0.000 2.280 44 R HA -0.057 4.282 4.340 -0.003 0.000 0.207 44 R C 0.145 176.215 176.300 -0.382 0.000 1.043 44 R CA 0.790 56.761 56.100 -0.215 0.000 1.006 44 R CB 0.234 30.474 30.300 -0.100 0.000 0.885 44 R HN 0.356 nan 8.270 nan 0.000 0.467 45 D N -0.044 120.179 120.400 -0.294 0.000 2.398 45 D HA 0.080 4.719 4.640 -0.003 0.000 0.210 45 D C 0.198 176.368 176.300 -0.217 0.000 1.094 45 D CA 0.313 54.184 54.000 -0.214 0.000 0.839 45 D CB 0.641 41.364 40.800 -0.128 0.000 0.963 45 D HN 0.123 nan 8.370 nan 0.000 0.506 46 S N 0.734 116.235 115.700 -0.331 0.000 2.420 46 S HA 0.499 4.967 4.470 -0.003 0.000 0.313 46 S C -0.600 173.809 174.600 -0.317 0.000 1.079 46 S CA -0.434 57.649 58.200 -0.195 0.000 1.104 46 S CB 0.166 63.294 63.200 -0.120 0.000 0.969 46 S HN -0.093 nan 8.310 nan 0.000 0.471 47 Y N 1.311 121.573 120.300 -0.064 0.000 2.468 47 Y HA 0.582 5.130 4.550 -0.003 0.000 0.342 47 Y C 0.466 176.319 175.900 -0.078 0.000 1.021 47 Y CA -0.648 57.395 58.100 -0.095 0.000 1.079 47 Y CB 1.661 40.079 38.460 -0.070 0.000 1.226 47 Y HN 0.564 nan 8.280 nan 0.000 0.460 48 E N 0.384 120.524 120.200 -0.099 0.000 2.355 48 E HA 0.356 4.704 4.350 -0.003 0.000 0.261 48 E C -1.249 175.442 176.600 0.151 0.000 0.943 48 E CA -0.840 55.561 56.400 0.002 0.000 0.806 48 E CB 2.584 32.193 29.700 -0.152 0.000 1.286 48 E HN 0.599 nan 8.360 nan 0.000 0.424 49 C N 0.617 120.006 119.300 0.148 0.000 2.319 49 C HA 0.787 5.245 4.460 -0.003 0.000 0.335 49 C C 0.270 175.375 174.990 0.191 0.000 1.274 49 C CA -0.005 58.951 59.018 -0.103 0.000 1.806 49 C CB -0.683 26.796 27.740 -0.434 0.000 2.329 49 C HN 0.644 nan 8.230 nan 0.000 0.524 50 G N 4.272 113.179 108.800 0.178 0.000 2.590 50 G HA2 0.470 4.429 3.960 -0.003 0.000 0.310 50 G HA3 0.470 4.429 3.960 -0.003 0.000 0.310 50 G C -1.074 173.888 174.900 0.103 0.000 1.347 50 G CA -0.258 44.962 45.100 0.200 0.000 0.963 50 G HN 0.934 nan 8.290 nan 0.000 0.494 51 E N 2.504 122.760 120.200 0.093 0.000 2.366 51 E HA 0.103 4.451 4.350 -0.003 0.000 0.266 51 E C -0.006 176.488 176.600 -0.177 0.000 1.015 51 E CA -0.360 55.894 56.400 -0.243 0.000 0.906 51 E CB 0.491 30.064 29.700 -0.212 0.000 0.979 51 E HN 0.334 nan 8.360 nan 0.000 0.443 52 I N 5.977 126.354 120.570 -0.320 0.000 2.505 52 I HA -0.065 4.103 4.170 -0.003 0.000 0.287 52 I C 1.303 177.342 176.117 -0.131 0.000 1.104 52 I CA -0.216 60.970 61.300 -0.190 0.000 1.387 52 I CB 0.818 38.607 38.000 -0.353 0.000 1.404 52 I HN 0.560 nan 8.210 nan 0.000 0.528 53 V N 2.269 122.159 119.914 -0.039 0.000 3.125 53 V HA 0.217 4.336 4.120 -0.003 0.000 0.249 53 V C 0.679 176.769 176.094 -0.006 0.000 1.113 53 V CA 0.735 63.012 62.300 -0.039 0.000 1.106 53 V CB -0.212 31.588 31.823 -0.040 0.000 0.768 53 V HN 0.765 nan 8.190 nan 0.000 0.468 54 S N 0.066 115.790 115.700 0.040 0.000 2.611 54 S HA 0.691 5.159 4.470 -0.003 0.000 0.268 54 S C -1.151 173.528 174.600 0.131 0.000 1.156 54 S CA -0.207 58.027 58.200 0.058 0.000 0.817 54 S CB 2.266 65.478 63.200 0.021 0.000 1.122 54 S HN 0.882 nan 8.310 nan 0.000 0.466 55 E N -0.382 119.875 120.200 0.094 0.000 2.413 55 E HA 0.685 5.033 4.350 -0.003 0.000 0.277 55 E C -0.533 176.056 176.600 -0.018 0.000 0.958 55 E CA -0.942 55.496 56.400 0.063 0.000 0.779 55 E CB 1.636 31.399 29.700 0.104 0.000 1.278 55 E HN 0.838 nan 8.360 nan 0.000 0.456 56 T N -1.582 112.927 114.554 -0.076 0.000 2.780 56 T HA 0.282 4.630 4.350 -0.003 0.000 0.263 56 T C 1.399 176.037 174.700 -0.103 0.000 0.993 56 T CA 0.197 62.253 62.100 -0.072 0.000 1.010 56 T CB 0.406 69.236 68.868 -0.063 0.000 1.642 56 T HN 0.592 nan 8.240 nan 0.000 0.587 57 S N 0.625 116.275 115.700 -0.083 0.000 2.402 57 S HA -0.088 4.380 4.470 -0.003 0.000 0.229 57 S C 1.160 175.686 174.600 -0.124 0.000 1.021 57 S CA 1.451 59.600 58.200 -0.085 0.000 0.974 57 S CB -0.706 62.460 63.200 -0.057 0.000 0.800 57 S HN 0.922 nan 8.310 nan 0.000 0.484 58 D N 0.375 120.692 120.400 -0.139 0.000 2.539 58 D HA 0.202 4.840 4.640 -0.003 0.000 0.232 58 D C 0.187 176.368 176.300 -0.198 0.000 1.256 58 D CA 0.255 54.165 54.000 -0.150 0.000 0.810 58 D CB 0.202 40.949 40.800 -0.088 0.000 1.090 58 D HN 0.470 nan 8.370 nan 0.000 0.519 59 S N -1.030 114.515 115.700 -0.259 0.000 2.579 59 S HA 0.739 5.207 4.470 -0.003 0.000 0.272 59 S C -1.450 172.963 174.600 -0.312 0.000 1.141 59 S CA -0.858 57.207 58.200 -0.225 0.000 0.843 59 S CB 1.232 64.382 63.200 -0.083 0.000 1.122 59 S HN -0.069 nan 8.310 nan 0.000 0.468 60 F N 0.669 120.645 119.950 0.044 0.000 2.546 60 F HA 0.683 5.208 4.527 -0.003 0.000 0.320 60 F C 0.539 176.386 175.800 0.078 0.000 1.076 60 F CA -0.457 57.579 58.000 0.059 0.000 0.928 60 F CB 2.529 41.582 39.000 0.088 0.000 1.189 60 F HN 0.634 nan 8.300 nan 0.000 0.465 61 T N 4.022 118.724 114.554 0.248 0.000 2.797 61 T HA 0.660 5.009 4.350 -0.003 0.000 0.279 61 T C -1.084 173.675 174.700 0.100 0.000 0.991 61 T CA -0.392 61.748 62.100 0.066 0.000 0.979 61 T CB 0.592 69.446 68.868 -0.023 0.000 0.943 61 T HN 0.374 nan 8.240 nan 0.000 0.444 62 F N 0.005 119.915 119.950 -0.067 0.000 2.588 62 F HA 0.710 5.235 4.527 -0.003 0.000 0.314 62 F C -0.317 175.388 175.800 -0.157 0.000 1.069 62 F CA -1.566 56.354 58.000 -0.133 0.000 0.931 62 F CB 1.137 40.036 39.000 -0.169 0.000 1.260 62 F HN 0.178 nan 8.300 nan 0.000 0.465 63 K N 1.519 121.931 120.400 0.019 0.000 2.355 63 K HA 0.373 4.691 4.320 -0.003 0.000 0.270 63 K C 0.081 176.686 176.600 0.008 0.000 1.003 63 K CA -0.169 56.099 56.287 -0.032 0.000 0.957 63 K CB 0.921 33.428 32.500 0.012 0.000 0.939 63 K HN 0.904 nan 8.250 nan 0.000 0.482 64 T N -2.937 111.569 114.554 -0.079 0.000 2.952 64 T HA 0.340 4.689 4.350 -0.003 0.000 0.286 64 T C 1.569 176.351 174.700 0.137 0.000 1.024 64 T CA -0.538 61.531 62.100 -0.052 0.000 1.029 64 T CB 1.104 69.913 68.868 -0.098 0.000 1.094 64 T HN 0.346 nan 8.240 nan 0.000 0.515 65 V N 0.591 120.685 119.914 0.300 0.000 2.490 65 V HA 0.024 4.142 4.120 -0.003 0.000 0.250 65 V C 1.146 177.320 176.094 0.133 0.000 1.061 65 V CA 2.120 64.550 62.300 0.216 0.000 1.064 65 V CB -1.471 30.488 31.823 0.227 0.000 0.670 65 V HN 1.064 nan 8.190 nan 0.000 0.461 69 D N 0.555 120.850 120.400 -0.175 0.000 2.350 69 D HA 0.703 5.342 4.640 -0.003 0.000 0.245 69 D C -0.307 175.762 176.300 -0.385 0.000 1.036 69 D CA -0.415 53.417 54.000 -0.280 0.000 0.848 69 D CB 1.386 42.066 40.800 -0.200 0.000 1.307 69 D HN 0.408 nan 8.370 nan 0.000 0.469 70 R N 0.735 120.807 120.500 -0.712 0.000 2.888 70 R HA 0.574 4.912 4.340 -0.003 0.000 0.264 70 R C -0.665 175.205 176.300 -0.716 0.000 1.045 70 R CA -0.931 54.745 56.100 -0.706 0.000 0.962 70 R CB 2.216 32.026 30.300 -0.816 0.000 1.210 70 R HN 0.359 nan 8.270 nan 0.000 0.479 71 Q N 0.871 120.475 119.800 -0.328 0.000 2.387 71 Q HA 0.667 5.005 4.340 -0.003 0.000 0.273 71 Q C -1.836 174.216 176.000 0.086 0.000 1.089 71 Q CA -0.826 54.923 55.803 -0.089 0.000 0.824 71 Q CB 2.688 31.393 28.738 -0.054 0.000 1.367 71 Q HN 0.370 nan 8.270 nan 0.000 0.443 72 V N 2.535 122.575 119.914 0.211 0.000 2.932 72 V HA 0.412 4.530 4.120 -0.003 0.000 0.307 72 V C -1.497 174.682 176.094 0.142 0.000 1.147 72 V CA -0.866 61.572 62.300 0.229 0.000 0.951 72 V CB 2.307 34.354 31.823 0.374 0.000 1.031 72 V HN 0.771 nan 8.190 nan 0.000 0.426 73 K N 4.088 124.536 120.400 0.080 0.000 2.448 73 K HA 0.171 4.489 4.320 -0.003 0.000 0.278 73 K C 1.030 177.635 176.600 0.008 0.000 1.009 73 K CA 0.031 56.325 56.287 0.013 0.000 0.995 73 K CB 0.713 33.219 32.500 0.010 0.000 0.917 73 K HN 0.632 nan 8.250 nan 0.000 0.481 74 K N 1.403 121.731 120.400 -0.121 0.000 2.211 74 K HA -0.182 4.136 4.320 -0.003 0.000 0.204 74 K C 0.882 177.481 176.600 -0.003 0.000 1.047 74 K CA 1.396 57.595 56.287 -0.146 0.000 0.935 74 K CB 0.109 32.395 32.500 -0.356 0.000 0.728 74 K HN 0.429 nan 8.250 nan 0.000 0.452 75 D N 0.802 121.196 120.400 -0.009 0.000 2.269 75 D HA -0.085 4.553 4.640 -0.003 0.000 0.208 75 D C 0.816 177.140 176.300 0.041 0.000 0.963 75 D CA 1.002 55.010 54.000 0.014 0.000 0.864 75 D CB 0.045 40.846 40.800 0.001 0.000 0.936 75 D HN 0.133 nan 8.370 nan 0.000 0.505 76 D N -0.341 120.094 120.400 0.059 0.000 2.369 76 D HA 0.171 4.810 4.640 -0.003 0.000 0.211 76 D C 0.218 176.583 176.300 0.108 0.000 1.077 76 D CA 0.008 54.056 54.000 0.081 0.000 0.842 76 D CB 0.274 41.125 40.800 0.086 0.000 0.947 76 D HN 0.006 nan 8.370 nan 0.000 0.509 77 A N 1.026 123.917 122.820 0.118 0.000 2.320 77 A HA 0.306 4.625 4.320 -0.003 0.000 0.287 77 A C 0.230 177.849 177.584 0.058 0.000 1.181 77 A CA -0.513 51.601 52.037 0.129 0.000 0.831 77 A CB 0.312 19.469 19.000 0.262 0.000 1.102 77 A HN -0.064 nan 8.150 nan 0.000 0.513 78 N N 3.386 122.115 118.700 0.049 0.000 2.645 78 N HA 0.094 4.832 4.740 -0.003 0.000 0.233 78 N C -0.548 174.938 175.510 -0.041 0.000 1.058 78 N CA 0.064 53.139 53.050 0.040 0.000 0.942 78 N CB 0.955 39.503 38.487 0.103 0.000 1.210 78 N HN 0.703 nan 8.380 nan 0.000 0.512 79 Q N 0.915 120.570 119.800 -0.242 0.000 2.352 79 Q HA 0.103 4.441 4.340 -0.003 0.000 0.260 79 Q C 0.409 176.257 176.000 -0.254 0.000 0.976 79 Q CA 0.096 55.598 55.803 -0.502 0.000 0.881 79 Q CB 1.707 29.738 28.738 -1.178 0.000 1.235 79 Q HN 0.334 nan 8.270 nan 0.000 0.419 80 R N 2.670 122.978 120.500 -0.321 0.000 2.438 80 R HA 0.073 4.411 4.340 -0.003 0.000 0.287 80 R C -0.252 176.159 176.300 0.185 0.000 1.077 80 R CA -0.395 55.573 56.100 -0.220 0.000 1.034 80 R CB 0.561 30.424 30.300 -0.728 0.000 0.993 80 R HN 0.591 nan 8.270 nan 0.000 0.459 81 N N 4.487 123.384 118.700 0.329 0.000 2.441 81 N HA 0.061 4.799 4.740 -0.003 0.000 0.251 81 N C -2.325 173.351 175.510 0.277 0.000 1.242 81 N CA -0.791 52.442 53.050 0.305 0.000 0.898 81 N CB 0.532 39.119 38.487 0.166 0.000 1.100 81 N HN 0.464 nan 8.380 nan 0.000 0.443 82 P HA -0.040 nan 4.420 nan 0.000 0.263 82 P C 1.101 178.553 177.300 0.253 0.000 1.175 82 P CA 0.212 63.472 63.100 0.266 0.000 0.761 82 P CB 0.279 32.147 31.700 0.279 0.000 0.794 83 I N 2.276 122.915 120.570 0.114 0.000 3.083 83 I HA -0.187 3.981 4.170 -0.003 0.000 0.273 83 I C 1.560 177.711 176.117 0.057 0.000 1.297 83 I CA 0.880 62.236 61.300 0.094 0.000 1.452 83 I CB -0.694 37.318 38.000 0.020 0.000 1.078 83 I HN 0.257 nan 8.210 nan 0.000 0.484 84 K N 1.132 121.516 120.400 -0.027 0.000 2.280 84 K HA -0.104 4.214 4.320 -0.003 0.000 0.202 84 K C 1.359 177.834 176.600 -0.210 0.000 1.047 84 K CA 1.464 57.657 56.287 -0.155 0.000 0.942 84 K CB -0.625 31.713 32.500 -0.270 0.000 0.739 84 K HN 0.326 nan 8.250 nan 0.000 0.457 85 F N 2.100 122.070 119.950 0.033 0.000 2.661 85 F HA 0.060 4.586 4.527 -0.003 0.000 0.298 85 F C 0.094 175.929 175.800 0.058 0.000 1.137 85 F CA 0.013 58.038 58.000 0.042 0.000 1.454 85 F CB -0.165 38.862 39.000 0.044 0.000 1.103 85 F HN -0.067 nan 8.300 nan 0.000 0.577 86 D N 0.337 120.860 120.400 0.204 0.000 2.382 86 D HA 0.343 4.981 4.640 -0.003 0.000 0.259 86 D C 1.304 177.642 176.300 0.062 0.000 1.224 86 D CA 1.083 55.174 54.000 0.152 0.000 0.894 86 D CB 0.625 41.524 40.800 0.166 0.000 1.127 86 D HN 0.350 nan 8.370 nan 0.000 0.487 87 G N 1.548 110.366 108.800 0.030 0.000 2.176 87 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.232 87 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.232 87 G C 0.492 175.409 174.900 0.028 0.000 0.986 87 G CA 0.003 45.105 45.100 0.002 0.000 0.643 87 G HN 0.599 nan 8.290 nan 0.000 0.522 88 V N 0.931 120.893 119.914 0.079 0.000 2.788 88 V HA 0.203 4.322 4.120 -0.003 0.000 0.307 88 V C 1.655 177.795 176.094 0.076 0.000 1.069 88 V CA 1.626 63.986 62.300 0.101 0.000 1.173 88 V CB 1.032 32.974 31.823 0.199 0.000 0.925 88 V HN 0.508 nan 8.190 nan 0.000 0.492 89 E N 2.577 122.828 120.200 0.085 0.000 2.216 89 E HA -0.018 4.331 4.350 -0.003 0.000 0.192 89 E C 0.001 176.693 176.600 0.152 0.000 0.988 89 E CA 0.656 57.112 56.400 0.093 0.000 0.834 89 E CB 0.246 30.020 29.700 0.122 0.000 0.772 89 E HN 0.734 nan 8.360 nan 0.000 0.479 90 D N -0.538 119.957 120.400 0.157 0.000 2.620 90 D HA 0.155 4.793 4.640 -0.003 0.000 0.252 90 D C 0.311 176.666 176.300 0.093 0.000 1.207 90 D CA -0.260 53.834 54.000 0.156 0.000 0.884 90 D CB 1.198 42.081 40.800 0.139 0.000 1.262 90 D HN -0.115 nan 8.370 nan 0.000 0.552 91 M N 1.586 121.218 119.600 0.054 0.000 2.630 91 M HA -0.076 4.402 4.480 -0.003 0.000 0.254 91 M C 1.838 178.143 176.300 0.009 0.000 1.092 91 M CA 0.356 55.676 55.300 0.032 0.000 1.087 91 M CB 0.025 32.636 32.600 0.018 0.000 1.453 91 M HN 0.382 nan 8.290 nan 0.000 0.509 92 S N 0.358 116.061 115.700 0.004 0.000 2.469 92 S HA -0.127 4.341 4.470 -0.003 0.000 0.238 92 S C 1.332 175.932 174.600 -0.000 0.000 0.998 92 S CA 0.954 59.153 58.200 -0.002 0.000 0.957 92 S CB -0.438 62.757 63.200 -0.009 0.000 0.764 92 S HN 0.578 nan 8.310 nan 0.000 0.514 93 E N 0.769 120.986 120.200 0.028 0.000 2.435 93 E HA 0.194 4.542 4.350 -0.003 0.000 0.195 93 E C 0.049 176.602 176.600 -0.078 0.000 1.029 93 E CA -0.155 56.281 56.400 0.060 0.000 0.865 93 E CB -0.170 29.636 29.700 0.176 0.000 0.833 93 E HN 0.561 nan 8.360 nan 0.000 0.510 94 L N 1.249 122.354 121.223 -0.195 0.000 2.485 94 L HA -0.041 4.297 4.340 -0.003 0.000 0.275 94 L C 1.438 177.944 176.870 -0.606 0.000 1.207 94 L CA -0.190 54.323 54.840 -0.546 0.000 0.855 94 L CB 0.801 42.708 42.059 -0.253 0.000 1.114 94 L HN 0.041 nan 8.230 nan 0.000 0.485 95 S N 0.894 116.009 115.700 -0.974 0.000 2.357 95 S HA -0.040 4.428 4.470 -0.003 0.000 0.221 95 S C -0.065 174.213 174.600 -0.537 0.000 1.031 95 S CA 0.990 58.748 58.200 -0.738 0.000 0.982 95 S CB -0.042 62.556 63.200 -1.004 0.000 0.853 95 S HN 0.360 nan 8.310 nan 0.000 0.458 96 Y N 0.975 121.166 120.300 -0.182 0.000 2.353 96 Y HA 0.566 5.114 4.550 -0.003 0.000 0.340 96 Y C -0.387 175.480 175.900 -0.054 0.000 0.972 96 Y CA -1.532 56.526 58.100 -0.071 0.000 1.157 96 Y CB 0.414 38.859 38.460 -0.025 0.000 1.157 96 Y HN 0.008 nan 8.280 nan 0.000 0.495 97 L N 6.476 127.772 121.223 0.122 0.000 2.287 97 L HA 0.426 4.765 4.340 -0.003 0.000 0.280 97 L C -0.879 176.046 176.870 0.092 0.000 1.055 97 L CA -0.137 54.751 54.840 0.081 0.000 0.863 97 L CB -0.574 41.525 42.059 0.066 0.000 1.245 97 L HN 0.869 nan 8.230 nan 0.000 0.432 98 N N 0.463 119.208 118.700 0.074 0.000 2.732 98 N HA 0.296 5.034 4.740 -0.003 0.000 0.259 98 N C 0.145 175.646 175.510 -0.015 0.000 1.402 98 N CA -0.819 52.257 53.050 0.043 0.000 0.829 98 N CB 0.645 39.161 38.487 0.049 0.000 1.495 98 N HN 0.268 nan 8.380 nan 0.000 0.511 99 E N -0.673 119.501 120.200 -0.043 0.000 2.023 99 E HA -0.109 4.239 4.350 -0.003 0.000 0.196 99 E C -0.926 175.542 176.600 -0.219 0.000 1.003 99 E CA 1.726 58.079 56.400 -0.078 0.000 0.809 99 E CB -0.796 28.891 29.700 -0.021 0.000 0.755 99 E HN 0.602 nan 8.360 nan 0.000 0.449 100 P HA -0.132 nan 4.420 nan 0.000 0.218 100 P C 1.011 177.835 177.300 -0.794 0.000 1.149 100 P CA 1.533 64.053 63.100 -0.967 0.000 0.817 100 P CB 0.091 30.684 31.700 -1.845 0.000 0.785 101 A N 0.025 122.602 122.820 -0.405 0.000 1.898 101 A HA -0.081 4.237 4.320 -0.003 0.000 0.216 101 A C 2.480 180.064 177.584 0.000 0.000 1.181 101 A CA 1.551 53.562 52.037 -0.044 0.000 0.620 101 A CB -1.573 17.521 19.000 0.157 0.000 0.819 101 A HN 0.044 nan 8.150 nan 0.000 0.442 102 V N -1.070 118.838 119.914 -0.011 0.000 2.270 102 V HA -0.212 3.906 4.120 -0.003 0.000 0.245 102 V C 2.277 178.402 176.094 0.051 0.000 1.043 102 V CA 2.108 64.427 62.300 0.031 0.000 1.014 102 V CB -0.914 30.936 31.823 0.045 0.000 0.645 102 V HN 0.620 nan 8.190 nan 0.000 0.447 103 F N 1.068 120.926 119.950 -0.154 0.000 2.126 103 F HA -0.231 4.294 4.527 -0.003 0.000 0.299 103 F C 2.424 178.125 175.800 -0.165 0.000 1.096 103 F CA 2.259 60.159 58.000 -0.168 0.000 1.255 103 F CB -0.862 38.011 39.000 -0.210 0.000 0.997 103 F HN 0.362 nan 8.300 nan 0.000 0.479 104 H N -0.249 118.554 119.070 -0.445 0.000 2.352 104 H HA -0.179 4.375 4.556 -0.003 0.000 0.299 104 H C 2.164 177.348 175.328 -0.239 0.000 1.097 104 H CA 2.263 58.032 56.048 -0.464 0.000 1.311 104 H CB -0.596 28.967 29.762 -0.332 0.000 1.377 104 H HN 0.323 nan 8.280 nan 0.000 0.504 105 N N -0.341 118.269 118.700 -0.150 0.000 2.142 105 N HA -0.099 4.639 4.740 -0.003 0.000 0.186 105 N C 1.839 177.250 175.510 -0.164 0.000 1.023 105 N CA 1.268 54.243 53.050 -0.125 0.000 0.852 105 N CB -0.195 38.297 38.487 0.009 0.000 0.998 105 N HN 0.401 nan 8.380 nan 0.000 0.424 106 L N 0.015 121.153 121.223 -0.142 0.000 2.083 106 L HA -0.092 4.246 4.340 -0.003 0.000 0.209 106 L C 2.647 179.413 176.870 -0.174 0.000 1.083 106 L CA 0.938 55.713 54.840 -0.109 0.000 0.752 106 L CB -0.411 41.633 42.059 -0.025 0.000 0.899 106 L HN 0.237 nan 8.230 nan 0.000 0.433 107 R N 0.113 120.385 120.500 -0.381 0.000 2.073 107 R HA -0.139 4.199 4.340 -0.003 0.000 0.234 107 R C 2.233 178.382 176.300 -0.252 0.000 1.134 107 R CA 1.561 57.425 56.100 -0.394 0.000 0.952 107 R CB -0.191 29.695 30.300 -0.689 0.000 0.850 107 R HN 0.161 nan 8.270 nan 0.000 0.433 108 V N 1.266 120.969 119.914 -0.352 0.000 2.287 108 V HA -0.259 3.860 4.120 -0.003 0.000 0.248 108 V C 2.479 178.499 176.094 -0.123 0.000 1.053 108 V CA 2.051 64.207 62.300 -0.240 0.000 1.027 108 V CB -0.531 31.133 31.823 -0.264 0.000 0.646 108 V HN 0.402 nan 8.190 nan 0.000 0.447 109 R N -1.398 119.041 120.500 -0.101 0.000 2.075 109 R HA -0.164 4.174 4.340 -0.003 0.000 0.232 109 R C 2.350 178.629 176.300 -0.034 0.000 1.126 109 R CA 1.842 57.904 56.100 -0.063 0.000 0.963 109 R CB -0.529 29.736 30.300 -0.057 0.000 0.858 109 R HN 0.558 nan 8.270 nan 0.000 0.435 110 Y N 2.239 122.455 120.300 -0.140 0.000 2.181 110 Y HA -0.198 4.350 4.550 -0.003 0.000 0.288 110 Y C 1.812 177.655 175.900 -0.095 0.000 1.146 110 Y CA 1.439 59.467 58.100 -0.119 0.000 1.164 110 Y CB -0.224 38.172 38.460 -0.105 0.000 0.982 110 Y HN 0.019 nan 8.280 nan 0.000 0.515 111 N N 0.259 118.958 118.700 -0.001 0.000 2.348 111 N HA -0.163 4.575 4.740 -0.003 0.000 0.185 111 N C 0.807 176.258 175.510 -0.099 0.000 1.019 111 N CA 1.406 54.426 53.050 -0.050 0.000 0.880 111 N CB -0.229 38.237 38.487 -0.035 0.000 0.965 111 N HN 0.584 nan 8.380 nan 0.000 0.437 112 Q N 0.098 119.833 119.800 -0.109 0.000 2.189 112 Q HA 0.089 4.428 4.340 -0.003 0.000 0.221 112 Q C -0.799 175.123 176.000 -0.130 0.000 0.848 112 Q CA -0.233 55.508 55.803 -0.104 0.000 1.007 112 Q CB 0.629 29.317 28.738 -0.083 0.000 1.116 112 Q HN 0.100 nan 8.270 nan 0.000 0.481 113 D N 0.204 120.476 120.400 -0.214 0.000 2.945 113 D HA -0.182 4.456 4.640 -0.003 0.000 0.225 113 D C -0.771 175.405 176.300 -0.207 0.000 1.158 113 D CA 0.901 54.749 54.000 -0.254 0.000 0.805 113 D CB -1.240 39.464 40.800 -0.160 0.000 1.098 113 D HN 0.373 nan 8.370 nan 0.000 0.426 114 L N 1.353 122.470 121.223 -0.176 0.000 2.315 114 L HA 0.327 4.665 4.340 -0.003 0.000 0.278 114 L C 2.098 178.872 176.870 -0.159 0.000 1.088 114 L CA -0.486 54.262 54.840 -0.153 0.000 0.899 114 L CB 0.250 42.244 42.059 -0.109 0.000 1.277 114 L HN 0.094 nan 8.230 nan 0.000 0.431 115 I N -1.660 118.737 120.570 -0.289 0.000 3.226 115 I HA 0.052 4.220 4.170 -0.003 0.000 0.277 115 I C -0.060 175.783 176.117 -0.457 0.000 1.243 115 I CA 0.344 61.438 61.300 -0.343 0.000 1.459 115 I CB 0.018 37.709 38.000 -0.515 0.000 1.093 115 I HN 0.198 nan 8.210 nan 0.000 0.453 116 Y N 1.956 122.146 120.300 -0.184 0.000 2.330 116 Y HA 0.628 5.176 4.550 -0.003 0.000 0.336 116 Y C -0.040 175.701 175.900 -0.266 0.000 1.036 116 Y CA -0.932 57.018 58.100 -0.251 0.000 1.125 116 Y CB 1.646 39.894 38.460 -0.353 0.000 1.194 116 Y HN -0.079 nan 8.280 nan 0.000 0.469 117 T N 2.717 117.199 114.554 -0.121 0.000 2.993 117 T HA 0.346 4.695 4.350 -0.003 0.000 0.312 117 T C -1.381 173.185 174.700 -0.223 0.000 1.115 117 T CA -0.936 61.060 62.100 -0.173 0.000 1.027 117 T CB 0.660 69.489 68.868 -0.065 0.000 1.116 117 T HN 0.172 nan 8.240 nan 0.000 0.464 118 Y N 1.501 121.799 120.300 -0.002 0.000 2.309 118 Y HA 0.468 5.016 4.550 -0.003 0.000 0.327 118 Y C 1.196 177.003 175.900 -0.154 0.000 1.172 118 Y CA -0.619 57.441 58.100 -0.068 0.000 1.280 118 Y CB 1.177 39.609 38.460 -0.047 0.000 1.234 118 Y HN 0.612 nan 8.280 nan 0.000 0.512 119 S N 2.558 118.152 115.700 -0.177 0.000 2.062 119 S HA 0.545 5.013 4.470 -0.003 0.000 0.163 119 S C 0.484 174.723 174.600 -0.603 0.000 1.612 119 S CA 0.127 58.096 58.200 -0.385 0.000 1.251 119 S CB -1.017 61.913 63.200 -0.450 0.000 1.174 119 S HN 1.257 nan 8.310 nan 0.000 0.428 120 G N 3.141 111.790 108.800 -0.252 0.000 2.543 120 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.286 120 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.286 120 G C 0.546 175.336 174.900 -0.182 0.000 1.153 120 G CA 0.273 45.260 45.100 -0.187 0.000 0.968 120 G HN 0.774 nan 8.290 nan 0.000 0.544 121 L N 1.270 122.431 121.223 -0.105 0.000 2.478 121 L HA 0.334 4.672 4.340 -0.003 0.000 0.223 121 L C 1.206 178.198 176.870 0.204 0.000 1.140 121 L CA 0.841 55.711 54.840 0.050 0.000 0.842 121 L CB -0.488 41.653 42.059 0.137 0.000 0.953 121 L HN 0.427 nan 8.230 nan 0.000 0.452 122 F N -1.992 118.081 119.950 0.206 0.000 2.579 122 F HA 0.663 5.189 4.527 -0.003 0.000 0.324 122 F C -0.630 175.369 175.800 0.331 0.000 1.058 122 F CA -2.118 56.055 58.000 0.288 0.000 0.944 122 F CB 0.757 39.961 39.000 0.340 0.000 1.245 122 F HN -0.386 nan 8.300 nan 0.000 0.477 123 L N 2.378 123.880 121.223 0.465 0.000 2.312 123 L HA 0.701 5.039 4.340 -0.003 0.000 0.281 123 L C -0.962 176.071 176.870 0.272 0.000 1.070 123 L CA -0.536 54.477 54.840 0.289 0.000 0.805 123 L CB 1.412 43.599 42.059 0.214 0.000 1.174 123 L HN 0.586 nan 8.230 nan 0.000 0.434 124 V N 4.766 124.769 119.914 0.148 0.000 2.435 124 V HA 0.801 4.919 4.120 -0.003 0.000 0.290 124 V C 0.093 176.248 176.094 0.101 0.000 1.030 124 V CA -0.335 62.044 62.300 0.132 0.000 0.881 124 V CB 1.178 33.056 31.823 0.090 0.000 0.983 124 V HN 0.963 nan 8.190 nan 0.000 0.445 125 A N 4.777 127.646 122.820 0.082 0.000 2.340 125 A HA 0.755 5.073 4.320 -0.003 0.000 0.297 125 A C -0.846 176.686 177.584 -0.085 0.000 1.195 125 A CA -0.462 51.571 52.037 -0.007 0.000 0.769 125 A CB 1.237 20.319 19.000 0.137 0.000 1.163 125 A HN 0.627 nan 8.150 nan 0.000 0.472 126 V N 3.526 123.363 119.914 -0.129 0.000 2.364 126 V HA 0.175 4.293 4.120 -0.003 0.000 0.272 126 V C 0.553 176.609 176.094 -0.062 0.000 1.036 126 V CA -0.964 61.273 62.300 -0.105 0.000 0.880 126 V CB 1.093 32.825 31.823 -0.151 0.000 0.991 126 V HN 0.895 nan 8.190 nan 0.000 0.460 127 N N 8.178 126.792 118.700 -0.142 0.000 2.365 127 N HA 0.039 4.777 4.740 -0.003 0.000 0.265 127 N C -1.194 174.271 175.510 -0.075 0.000 1.288 127 N CA -1.296 51.590 53.050 -0.272 0.000 0.869 127 N CB 1.465 39.586 38.487 -0.610 0.000 1.071 127 N HN 0.353 nan 8.380 nan 0.000 0.480 128 P HA 0.003 nan 4.420 nan 0.000 0.227 128 P C -0.057 177.305 177.300 0.103 0.000 1.161 128 P CA 0.296 63.391 63.100 -0.009 0.000 0.788 128 P CB 0.012 31.629 31.700 -0.138 0.000 0.822 129 F N -0.040 119.938 119.950 0.047 0.000 3.090 129 F HA -0.268 4.258 4.527 -0.003 0.000 0.282 129 F C 0.683 176.486 175.800 0.006 0.000 0.923 129 F CA 1.210 59.228 58.000 0.031 0.000 0.977 129 F CB -2.223 36.805 39.000 0.047 0.000 0.954 129 F HN 0.212 nan 8.300 nan 0.000 0.695 130 K N -2.845 117.613 120.400 0.096 0.000 2.615 130 K HA 0.778 5.096 4.320 -0.003 0.000 0.291 130 K C -0.676 175.930 176.600 0.011 0.000 1.017 130 K CA -1.346 54.973 56.287 0.053 0.000 0.882 130 K CB 1.398 33.915 32.500 0.028 0.000 1.522 130 K HN -0.194 nan 8.250 nan 0.000 0.412 131 R N 0.609 121.115 120.500 0.009 0.000 2.441 131 R HA 0.555 4.893 4.340 -0.003 0.000 0.284 131 R C -0.213 176.067 176.300 -0.034 0.000 1.070 131 R CA -0.463 55.642 56.100 0.008 0.000 1.047 131 R CB -0.087 30.222 30.300 0.014 0.000 1.016 131 R HN 0.515 nan 8.270 nan 0.000 0.477 132 I N 3.304 123.852 120.570 -0.038 0.000 2.533 132 I HA 0.345 4.514 4.170 -0.003 0.000 0.290 132 I C -2.052 173.941 176.117 -0.206 0.000 1.056 132 I CA -2.541 58.669 61.300 -0.149 0.000 1.057 132 I CB 2.951 40.852 38.000 -0.165 0.000 1.240 132 I HN 0.508 nan 8.210 nan 0.000 0.423 133 P HA 0.226 nan 4.420 nan 0.000 0.220 133 P C 0.420 177.529 177.300 -0.318 0.000 1.806 133 P CA 0.091 62.981 63.100 -0.351 0.000 0.976 133 P CB -0.526 30.873 31.700 -0.501 0.000 1.952 134 I N -4.998 115.369 120.570 -0.338 0.000 3.974 134 I HA 0.306 4.474 4.170 -0.003 0.000 0.334 134 I C -0.209 175.750 176.117 -0.263 0.000 1.437 134 I CA -0.313 60.802 61.300 -0.308 0.000 1.113 134 I CB -0.055 37.692 38.000 -0.421 0.000 1.063 134 I HN -0.172 nan 8.210 nan 0.000 0.400 135 Y N 1.640 122.046 120.300 0.176 0.000 2.706 135 Y HA 0.303 4.851 4.550 -0.003 0.000 0.255 135 Y C 1.281 177.391 175.900 0.349 0.000 1.163 135 Y CA -0.912 57.377 58.100 0.314 0.000 1.174 135 Y CB -0.284 38.296 38.460 0.200 0.000 1.200 135 Y HN 0.151 nan 8.280 nan 0.000 0.544 136 T N -3.251 111.515 114.554 0.353 0.000 2.788 136 T HA 0.043 4.392 4.350 -0.003 0.000 0.287 136 T C 1.290 176.130 174.700 0.233 0.000 1.007 136 T CA -0.415 61.830 62.100 0.242 0.000 1.005 136 T CB 1.218 70.183 68.868 0.162 0.000 1.012 136 T HN 0.151 nan 8.240 nan 0.000 0.530 137 Q N 0.404 120.289 119.800 0.141 0.000 2.181 137 Q HA -0.154 4.184 4.340 -0.003 0.000 0.205 137 Q C 1.896 177.951 176.000 0.093 0.000 0.980 137 Q CA 1.974 57.827 55.803 0.083 0.000 0.862 137 Q CB -0.549 28.215 28.738 0.042 0.000 0.905 137 Q HN 0.871 nan 8.270 nan 0.000 0.429 138 E N -0.954 119.317 120.200 0.117 0.000 2.077 138 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 138 E C 1.814 178.516 176.600 0.170 0.000 0.989 138 E CA 1.432 57.902 56.400 0.116 0.000 0.800 138 E CB -0.151 29.616 29.700 0.112 0.000 0.746 138 E HN 0.345 nan 8.360 nan 0.000 0.452 139 M N 0.203 119.961 119.600 0.262 0.000 2.086 139 M HA -0.125 4.354 4.480 -0.003 0.000 0.261 139 M C 2.308 178.903 176.300 0.492 0.000 1.067 139 M CA 1.089 56.641 55.300 0.419 0.000 1.116 139 M CB -0.777 32.115 32.600 0.487 0.000 1.348 139 M HN 0.059 nan 8.290 nan 0.000 0.407 140 V N 1.044 121.137 119.914 0.298 0.000 2.282 140 V HA -0.297 3.822 4.120 -0.003 0.000 0.249 140 V C 2.007 178.174 176.094 0.122 0.000 1.057 140 V CA 2.058 64.379 62.300 0.036 0.000 1.032 140 V CB -0.867 30.814 31.823 -0.238 0.000 0.645 140 V HN 0.363 nan 8.190 nan 0.000 0.447 141 D N -0.077 120.362 120.400 0.066 0.000 2.117 141 D HA -0.132 4.506 4.640 -0.003 0.000 0.197 141 D C 2.075 178.391 176.300 0.027 0.000 0.987 141 D CA 1.326 55.339 54.000 0.021 0.000 0.829 141 D CB -0.271 40.533 40.800 0.006 0.000 0.961 141 D HN 0.415 nan 8.370 nan 0.000 0.460 142 I N -0.067 120.521 120.570 0.030 0.000 2.194 142 I HA -0.285 3.883 4.170 -0.003 0.000 0.246 142 I C 1.984 177.989 176.117 -0.187 0.000 1.093 142 I CA 1.081 62.303 61.300 -0.129 0.000 1.355 142 I CB -0.271 37.596 38.000 -0.222 0.000 1.046 142 I HN -0.085 nan 8.210 nan 0.000 0.413 143 F N 0.807 120.810 119.950 0.089 0.000 2.512 143 F HA 0.040 4.565 4.527 -0.003 0.000 0.296 143 F C 1.428 177.320 175.800 0.154 0.000 1.110 143 F CA 0.271 58.341 58.000 0.115 0.000 1.446 143 F CB -0.179 38.885 39.000 0.107 0.000 1.092 143 F HN -0.147 nan 8.300 nan 0.000 0.554 144 K N 0.776 121.337 120.400 0.269 0.000 2.440 144 K HA 0.061 4.379 4.320 -0.003 0.000 0.275 144 K C 1.230 177.897 176.600 0.112 0.000 1.082 144 K CA 0.916 57.298 56.287 0.158 0.000 1.135 144 K CB -0.305 32.200 32.500 0.009 0.000 0.864 144 K HN 0.437 nan 8.250 nan 0.000 0.479 145 G N 3.711 112.597 108.800 0.143 0.000 2.175 145 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.265 145 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.265 145 G C -0.233 174.708 174.900 0.069 0.000 0.979 145 G CA 0.193 45.349 45.100 0.093 0.000 0.663 145 G HN 0.588 nan 8.290 nan 0.000 0.533 146 R N 0.457 121.009 120.500 0.087 0.000 2.308 146 R HA 0.441 4.779 4.340 -0.003 0.000 0.305 146 R C 0.947 177.290 176.300 0.071 0.000 1.053 146 R CA -0.621 55.508 56.100 0.049 0.000 0.957 146 R CB 0.552 30.852 30.300 0.000 0.000 1.022 146 R HN 0.431 nan 8.270 nan 0.000 0.461 147 R N 1.212 121.737 120.500 0.041 0.000 2.784 147 R HA 0.054 4.392 4.340 -0.003 0.000 0.266 147 R C 1.593 177.922 176.300 0.049 0.000 1.044 147 R CA -0.175 55.945 56.100 0.034 0.000 1.151 147 R CB 0.664 30.972 30.300 0.013 0.000 1.037 147 R HN 0.554 nan 8.270 nan 0.000 0.478 148 R N 1.623 122.136 120.500 0.022 0.000 2.091 148 R HA -0.194 4.144 4.340 -0.003 0.000 0.238 148 R C 1.441 177.753 176.300 0.020 0.000 1.136 148 R CA 2.298 58.401 56.100 0.005 0.000 0.959 148 R CB -0.182 30.033 30.300 -0.143 0.000 0.856 148 R HN 0.698 nan 8.270 nan 0.000 0.437 149 N N 0.147 118.843 118.700 -0.006 0.000 2.512 149 N HA -0.127 4.611 4.740 -0.003 0.000 0.183 149 N C 0.702 176.243 175.510 0.053 0.000 1.073 149 N CA 1.026 54.090 53.050 0.022 0.000 0.911 149 N CB -0.102 38.386 38.487 0.002 0.000 0.964 149 N HN 0.387 nan 8.380 nan 0.000 0.447 150 E N -0.210 120.019 120.200 0.048 0.000 2.435 150 E HA 0.049 4.397 4.350 -0.003 0.000 0.195 150 E C 0.050 176.666 176.600 0.026 0.000 1.029 150 E CA 0.305 56.725 56.400 0.033 0.000 0.865 150 E CB 0.369 30.075 29.700 0.009 0.000 0.833 150 E HN 0.414 nan 8.360 nan 0.000 0.510 151 V N -3.105 116.864 119.914 0.091 0.000 3.147 151 V HA 0.706 4.824 4.120 -0.003 0.000 0.306 151 V C -0.298 175.964 176.094 0.279 0.000 1.209 151 V CA -1.416 60.961 62.300 0.129 0.000 1.023 151 V CB 1.419 33.229 31.823 -0.022 0.000 1.059 151 V HN -0.038 nan 8.190 nan 0.000 0.435 152 A N 2.037 125.047 122.820 0.317 0.000 2.466 152 A HA 0.638 4.956 4.320 -0.003 0.000 0.238 152 A C -2.307 175.473 177.584 0.326 0.000 1.074 152 A CA -0.889 51.284 52.037 0.226 0.000 0.774 152 A CB -0.804 18.195 19.000 -0.001 0.000 1.015 152 A HN 0.830 nan 8.150 nan 0.000 0.498 153 P HA 0.137 nan 4.420 nan 0.000 0.264 153 P C -0.389 176.840 177.300 -0.117 0.000 1.183 153 P CA 0.947 63.914 63.100 -0.222 0.000 0.763 153 P CB 0.243 31.601 31.700 -0.570 0.000 0.807 154 H N 2.137 120.934 119.070 -0.456 0.000 3.121 154 H HA 0.107 4.662 4.556 -0.003 0.000 0.337 154 H C 0.493 175.207 175.328 -1.023 0.000 1.198 154 H CA -0.574 54.908 56.048 -0.943 0.000 1.274 154 H CB 1.290 30.431 29.762 -1.035 0.000 1.954 154 H HN 0.191 nan 8.280 nan 0.000 0.531 155 I N 3.333 123.117 120.570 -1.310 0.000 2.315 155 I HA -0.244 3.925 4.170 -0.003 0.000 0.251 155 I C 1.439 177.403 176.117 -0.256 0.000 1.125 155 I CA 1.464 62.409 61.300 -0.592 0.000 1.392 155 I CB -0.437 37.292 38.000 -0.450 0.000 1.065 155 I HN 0.435 nan 8.210 nan 0.000 0.424 156 F N 0.853 120.582 119.950 -0.368 0.000 2.216 156 F HA -0.096 4.429 4.527 -0.003 0.000 0.300 156 F C 2.556 177.776 175.800 -0.968 0.000 1.085 156 F CA 0.811 58.182 58.000 -1.048 0.000 1.326 156 F CB -1.812 36.309 39.000 -1.465 0.000 1.027 156 F HN 0.174 nan 8.300 nan 0.000 0.497 157 A N 0.018 122.580 122.820 -0.429 0.000 1.898 157 A HA -0.099 4.220 4.320 -0.003 0.000 0.216 157 A C 2.520 180.084 177.584 -0.033 0.000 1.181 157 A CA 1.755 53.762 52.037 -0.050 0.000 0.620 157 A CB -1.119 18.018 19.000 0.229 0.000 0.819 157 A HN 0.152 nan 8.150 nan 0.000 0.442 158 I N -0.088 120.459 120.570 -0.040 0.000 2.394 158 I HA -0.153 4.016 4.170 -0.003 0.000 0.251 158 I C 2.820 178.868 176.117 -0.115 0.000 1.136 158 I CA 1.505 62.792 61.300 -0.021 0.000 1.425 158 I CB -1.433 36.599 38.000 0.052 0.000 1.079 158 I HN 0.505 nan 8.210 nan 0.000 0.425 159 S N -0.527 115.088 115.700 -0.142 0.000 2.368 159 S HA -0.265 4.203 4.470 -0.003 0.000 0.225 159 S C 1.955 176.553 174.600 -0.003 0.000 1.030 159 S CA 1.638 59.786 58.200 -0.087 0.000 0.999 159 S CB -0.516 62.646 63.200 -0.064 0.000 0.844 159 S HN 0.662 nan 8.310 nan 0.000 0.459 160 D N 0.987 121.365 120.400 -0.036 0.000 2.117 160 D HA -0.084 4.555 4.640 -0.003 0.000 0.198 160 D C 1.973 178.330 176.300 0.094 0.000 0.982 160 D CA 0.927 55.034 54.000 0.178 0.000 0.828 160 D CB 0.023 40.948 40.800 0.208 0.000 0.967 160 D HN 0.186 nan 8.370 nan 0.000 0.464 161 V N 1.657 121.570 119.914 -0.002 0.000 2.287 161 V HA -0.280 3.838 4.120 -0.003 0.000 0.248 161 V C 2.732 178.756 176.094 -0.117 0.000 1.053 161 V CA 1.942 64.218 62.300 -0.039 0.000 1.027 161 V CB -0.860 30.947 31.823 -0.027 0.000 0.646 161 V HN 0.246 nan 8.190 nan 0.000 0.447 162 A N -0.995 121.642 122.820 -0.305 0.000 1.908 162 A HA -0.293 4.025 4.320 -0.003 0.000 0.218 162 A C 2.176 179.678 177.584 -0.137 0.000 1.181 162 A CA 2.269 54.079 52.037 -0.378 0.000 0.627 162 A CB -0.808 17.884 19.000 -0.513 0.000 0.818 162 A HN 0.651 nan 8.150 nan 0.000 0.445 163 Y N 0.607 120.785 120.300 -0.203 0.000 2.181 163 Y HA -0.183 4.365 4.550 -0.003 0.000 0.288 163 Y C 2.420 178.172 175.900 -0.248 0.000 1.146 163 Y CA 1.940 59.884 58.100 -0.259 0.000 1.164 163 Y CB -0.143 38.206 38.460 -0.186 0.000 0.982 163 Y HN 0.184 nan 8.280 nan 0.000 0.515 164 R N -0.214 120.159 120.500 -0.212 0.000 2.092 164 R HA -0.090 4.248 4.340 -0.003 0.000 0.231 164 R C 2.454 178.596 176.300 -0.264 0.000 1.119 164 R CA 1.259 57.195 56.100 -0.273 0.000 0.970 164 R CB -1.303 28.928 30.300 -0.114 0.000 0.864 164 R HN 0.295 nan 8.270 nan 0.000 0.440 165 S N 1.312 116.904 115.700 -0.181 0.000 2.368 165 S HA -0.091 4.377 4.470 -0.003 0.000 0.225 165 S C 1.846 176.311 174.600 -0.226 0.000 1.030 165 S CA 1.174 59.288 58.200 -0.143 0.000 0.999 165 S CB -0.160 63.026 63.200 -0.023 0.000 0.844 165 S HN 0.299 nan 8.310 nan 0.000 0.459 166 M N 1.132 120.554 119.600 -0.296 0.000 2.073 166 M HA -0.169 4.310 4.480 -0.003 0.000 0.258 166 M C 1.779 177.725 176.300 -0.590 0.000 1.070 166 M CA 1.682 56.727 55.300 -0.425 0.000 1.103 166 M CB -0.374 31.952 32.600 -0.457 0.000 1.321 166 M HN 0.281 nan 8.290 nan 0.000 0.405 167 L N -0.143 120.713 121.223 -0.613 0.000 1.994 167 L HA -0.255 4.083 4.340 -0.003 0.000 0.208 167 L C 2.169 178.811 176.870 -0.381 0.000 1.071 167 L CA 1.407 55.917 54.840 -0.550 0.000 0.745 167 L CB -1.176 40.542 42.059 -0.569 0.000 0.892 167 L HN 0.289 nan 8.230 nan 0.000 0.431 168 D N 0.045 120.265 120.400 -0.299 0.000 2.123 168 D HA -0.165 4.473 4.640 -0.003 0.000 0.196 168 D C 1.479 177.674 176.300 -0.175 0.000 0.992 168 D CA 1.331 55.212 54.000 -0.199 0.000 0.833 168 D CB -0.206 40.502 40.800 -0.153 0.000 0.954 168 D HN 0.368 nan 8.370 nan 0.000 0.455 169 D N -0.480 119.801 120.400 -0.198 0.000 2.379 169 D HA 0.085 4.723 4.640 -0.003 0.000 0.208 169 D C 0.237 176.437 176.300 -0.166 0.000 1.065 169 D CA -0.110 53.800 54.000 -0.151 0.000 0.848 169 D CB 0.343 41.071 40.800 -0.121 0.000 0.949 169 D HN 0.087 nan 8.370 nan 0.000 0.509 170 R N 0.623 120.948 120.500 -0.291 0.000 3.416 170 R HA -0.220 4.118 4.340 -0.003 0.000 0.263 170 R C 0.048 176.251 176.300 -0.161 0.000 1.053 170 R CA 0.462 56.350 56.100 -0.353 0.000 0.705 170 R CB -2.178 28.080 30.300 -0.069 0.000 1.124 170 R HN 0.360 nan 8.270 nan 0.000 0.444 171 Q N 0.846 120.512 119.800 -0.224 0.000 2.323 171 Q HA 0.272 4.611 4.340 -0.003 0.000 0.271 171 Q C -0.763 175.154 176.000 -0.138 0.000 1.048 171 Q CA -0.857 54.889 55.803 -0.096 0.000 0.792 171 Q CB 1.350 30.038 28.738 -0.082 0.000 1.280 171 Q HN 0.080 nan 8.270 nan 0.000 0.441 172 N N 3.032 121.656 118.700 -0.128 0.000 2.454 172 N HA 0.055 4.793 4.740 -0.003 0.000 0.254 172 N C -0.702 174.658 175.510 -0.250 0.000 1.228 172 N CA 0.429 53.272 53.050 -0.345 0.000 0.900 172 N CB 0.714 38.759 38.487 -0.736 0.000 1.089 172 N HN 0.543 nan 8.380 nan 0.000 0.449 173 Q N 0.086 119.756 119.800 -0.217 0.000 2.359 173 Q HA 0.582 4.921 4.340 -0.003 0.000 0.275 173 Q C -0.452 175.599 176.000 0.085 0.000 1.082 173 Q CA -0.795 55.005 55.803 -0.006 0.000 0.849 173 Q CB 1.974 30.758 28.738 0.076 0.000 1.377 173 Q HN 0.705 nan 8.270 nan 0.000 0.452 174 S N 0.061 115.862 115.700 0.169 0.000 2.569 174 S HA 0.752 5.221 4.470 -0.003 0.000 0.280 174 S C -1.042 173.650 174.600 0.153 0.000 1.111 174 S CA -0.777 57.544 58.200 0.202 0.000 0.887 174 S CB 1.193 64.555 63.200 0.270 0.000 1.095 174 S HN 0.337 nan 8.310 nan 0.000 0.476 175 L N 1.837 123.125 121.223 0.108 0.000 2.319 175 L HA 0.549 4.887 4.340 -0.003 0.000 0.281 175 L C -1.103 175.794 176.870 0.045 0.000 1.005 175 L CA -0.281 54.598 54.840 0.065 0.000 0.828 175 L CB 1.384 43.477 42.059 0.055 0.000 1.227 175 L HN 0.694 nan 8.230 nan 0.000 0.415 176 L N 5.583 126.789 121.223 -0.029 0.000 2.294 176 L HA 0.534 4.872 4.340 -0.003 0.000 0.283 176 L C -0.528 176.415 176.870 0.122 0.000 1.015 176 L CA -0.242 54.608 54.840 0.017 0.000 0.831 176 L CB 0.992 42.983 42.059 -0.112 0.000 1.217 176 L HN 0.454 nan 8.230 nan 0.000 0.420 177 I N 3.033 123.674 120.570 0.119 0.000 2.330 177 I HA 0.265 4.433 4.170 -0.003 0.000 0.286 177 I C 0.672 176.855 176.117 0.110 0.000 1.025 177 I CA -0.285 61.086 61.300 0.118 0.000 1.197 177 I CB 1.460 39.512 38.000 0.086 0.000 1.358 177 I HN 0.586 nan 8.210 nan 0.000 0.467 178 T N 2.193 116.814 114.554 0.112 0.000 2.927 178 T HA 0.901 5.249 4.350 -0.003 0.000 0.281 178 T C 0.080 174.816 174.700 0.060 0.000 0.998 178 T CA -0.726 61.421 62.100 0.079 0.000 1.019 178 T CB 2.100 70.990 68.868 0.036 0.000 1.061 178 T HN 0.908 nan 8.240 nan 0.000 0.518 179 G N 0.724 109.567 108.800 0.071 0.000 2.368 179 G HA2 0.397 4.355 3.960 -0.003 0.000 0.301 179 G HA3 0.397 4.355 3.960 -0.003 0.000 0.301 179 G C -0.942 174.017 174.900 0.098 0.000 1.640 179 G CA -0.580 44.557 45.100 0.062 0.000 0.941 179 G HN 1.072 nan 8.290 nan 0.000 0.695 180 E N -0.016 120.238 120.200 0.089 0.000 2.410 180 E HA 0.488 4.836 4.350 -0.003 0.000 0.255 180 E C 0.671 177.327 176.600 0.092 0.000 1.194 180 E CA -0.012 56.467 56.400 0.131 0.000 0.955 180 E CB 0.764 30.524 29.700 0.100 0.000 0.988 180 E HN 0.603 nan 8.360 nan 0.000 0.461 181 S N 0.136 115.883 115.700 0.079 0.000 2.563 181 S HA 0.280 4.749 4.470 -0.003 0.000 0.294 181 S C 1.071 175.725 174.600 0.090 0.000 1.279 181 S CA 0.722 58.960 58.200 0.065 0.000 1.069 181 S CB -0.597 62.623 63.200 0.033 0.000 0.828 181 S HN 1.046 nan 8.310 nan 0.000 0.497 182 G N 3.212 112.072 108.800 0.100 0.000 2.176 182 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.253 182 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.253 182 G C 0.923 175.877 174.900 0.090 0.000 0.979 182 G CA 0.428 45.618 45.100 0.150 0.000 0.641 182 G HN 1.410 nan 8.290 nan 0.000 0.530 183 A N -0.290 122.552 122.820 0.037 0.000 2.014 183 A HA 0.515 4.833 4.320 -0.003 0.000 0.218 183 A C 2.468 179.996 177.584 -0.093 0.000 1.163 183 A CA 2.426 54.448 52.037 -0.026 0.000 0.652 183 A CB -0.290 18.711 19.000 0.002 0.000 0.808 183 A HN 2.448 nan 8.150 nan 0.000 0.449 184 G N -1.414 107.347 108.800 -0.064 0.000 2.174 184 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.140 184 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.140 184 G C 0.692 175.576 174.900 -0.027 0.000 1.031 184 G CA 0.387 45.437 45.100 -0.082 0.000 0.728 184 G HN 0.380 nan 8.290 nan 0.000 0.496 185 K N -0.069 120.331 120.400 0.000 0.000 2.026 185 K HA -0.045 4.273 4.320 -0.003 0.000 0.208 185 K C 2.494 179.101 176.600 0.011 0.000 1.048 185 K CA 1.870 58.168 56.287 0.019 0.000 0.929 185 K CB -0.244 32.275 32.500 0.030 0.000 0.713 185 K HN 0.256 nan 8.250 nan 0.000 0.439 186 T N 1.407 115.964 114.554 0.006 0.000 2.777 186 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 186 T C 1.631 176.329 174.700 -0.003 0.000 1.040 186 T CA 1.099 63.203 62.100 0.007 0.000 1.141 186 T CB -0.071 68.808 68.868 0.019 0.000 0.868 186 T HN 0.170 nan 8.240 nan 0.000 0.444 187 E N 1.521 121.707 120.200 -0.024 0.000 2.072 187 E HA -0.042 4.307 4.350 -0.003 0.000 0.191 187 E C 2.230 178.781 176.600 -0.082 0.000 0.985 187 E CA 0.720 57.080 56.400 -0.066 0.000 0.801 187 E CB -0.435 29.207 29.700 -0.096 0.000 0.750 187 E HN 0.485 nan 8.360 nan 0.000 0.452 188 N N 0.269 118.946 118.700 -0.038 0.000 2.188 188 N HA -0.085 4.653 4.740 -0.003 0.000 0.184 188 N C 1.764 177.280 175.510 0.011 0.000 1.018 188 N CA 1.215 54.262 53.050 -0.005 0.000 0.858 188 N CB -0.164 38.354 38.487 0.051 0.000 0.989 188 N HN 0.134 nan 8.380 nan 0.000 0.426 189 T N 1.847 116.409 114.554 0.013 0.000 2.652 189 T HA -0.112 4.236 4.350 -0.003 0.000 0.267 189 T C 1.877 176.591 174.700 0.025 0.000 1.039 189 T CA 1.179 63.291 62.100 0.021 0.000 1.153 189 T CB -0.069 68.808 68.868 0.016 0.000 0.863 189 T HN 0.283 nan 8.240 nan 0.000 0.428 190 K N 0.592 120.999 120.400 0.011 0.000 2.103 190 K HA -0.099 4.220 4.320 -0.003 0.000 0.207 190 K C 2.356 178.981 176.600 0.041 0.000 1.048 190 K CA 0.931 57.227 56.287 0.016 0.000 0.930 190 K CB -0.009 32.488 32.500 -0.005 0.000 0.716 190 K HN 0.141 nan 8.250 nan 0.000 0.444 191 K N 0.578 120.998 120.400 0.034 0.000 2.103 191 K HA -0.042 4.276 4.320 -0.003 0.000 0.204 191 K C 2.163 178.946 176.600 0.305 0.000 1.052 191 K CA 0.715 57.108 56.287 0.177 0.000 0.945 191 K CB -0.518 32.023 32.500 0.068 0.000 0.722 191 K HN -0.019 nan 8.250 nan 0.000 0.443 192 V N 2.171 122.193 119.914 0.179 0.000 2.261 192 V HA -0.243 3.876 4.120 -0.003 0.000 0.246 192 V C 2.337 178.527 176.094 0.160 0.000 1.047 192 V CA 1.414 63.817 62.300 0.172 0.000 1.015 192 V CB -0.425 31.454 31.823 0.093 0.000 0.642 192 V HN 0.101 nan 8.190 nan 0.000 0.446 193 I N 0.121 120.750 120.570 0.098 0.000 2.127 193 I HA -0.305 3.863 4.170 -0.003 0.000 0.241 193 I C 2.590 178.737 176.117 0.051 0.000 1.075 193 I CA 1.877 63.211 61.300 0.057 0.000 1.334 193 I CB -1.548 36.467 38.000 0.025 0.000 1.040 193 I HN 0.498 nan 8.210 nan 0.000 0.405 194 Q N 0.054 119.900 119.800 0.077 0.000 2.077 194 Q HA -0.295 4.043 4.340 -0.003 0.000 0.206 194 Q C 2.496 178.483 176.000 -0.021 0.000 0.989 194 Q CA 2.171 58.006 55.803 0.052 0.000 0.853 194 Q CB -0.417 28.395 28.738 0.124 0.000 0.907 194 Q HN 0.548 nan 8.270 nan 0.000 0.418 195 Y N 0.688 120.913 120.300 -0.123 0.000 2.163 195 Y HA -0.164 4.384 4.550 -0.003 0.000 0.288 195 Y C 1.980 177.744 175.900 -0.227 0.000 1.136 195 Y CA 1.601 59.511 58.100 -0.317 0.000 1.147 195 Y CB -0.219 38.039 38.460 -0.337 0.000 0.987 195 Y HN 0.096 nan 8.280 nan 0.000 0.509 196 L N -0.465 120.727 121.223 -0.052 0.000 2.083 196 L HA -0.228 4.110 4.340 -0.003 0.000 0.209 196 L C 2.707 179.486 176.870 -0.151 0.000 1.083 196 L CA 1.198 55.977 54.840 -0.101 0.000 0.752 196 L CB -0.938 41.198 42.059 0.129 0.000 0.899 196 L HN 0.343 nan 8.230 nan 0.000 0.433 197 A N -1.168 121.584 122.820 -0.114 0.000 1.929 197 A HA -0.184 4.134 4.320 -0.003 0.000 0.216 197 A C 2.528 180.030 177.584 -0.138 0.000 1.176 197 A CA 1.838 53.817 52.037 -0.097 0.000 0.628 197 A CB -0.502 18.456 19.000 -0.070 0.000 0.816 197 A HN 0.344 nan 8.150 nan 0.000 0.444 198 S N -0.312 115.256 115.700 -0.220 0.000 2.338 198 S HA -0.144 4.324 4.470 -0.003 0.000 0.218 198 S C 2.076 176.486 174.600 -0.317 0.000 1.032 198 S CA 2.085 60.131 58.200 -0.257 0.000 0.999 198 S CB -0.716 62.294 63.200 -0.317 0.000 0.905 198 S HN 0.960 nan 8.310 nan 0.000 0.439 199 V N -0.228 119.369 119.914 -0.527 0.000 2.667 199 V HA 0.322 4.440 4.120 -0.003 0.000 0.252 199 V C 1.888 177.757 176.094 -0.376 0.000 1.065 199 V CA 1.552 63.545 62.300 -0.512 0.000 1.083 199 V CB -0.907 30.465 31.823 -0.751 0.000 0.692 199 V HN 0.503 nan 8.190 nan 0.000 0.468 200 A N 0.256 122.883 122.820 -0.321 0.000 2.430 200 A HA 0.677 4.995 4.320 -0.003 0.000 0.243 200 A C 1.298 178.956 177.584 0.124 0.000 1.254 200 A CA 0.419 52.401 52.037 -0.093 0.000 0.914 200 A CB -0.609 18.442 19.000 0.085 0.000 0.998 200 A HN 0.715 nan 8.150 nan 0.000 0.515 201 G N -0.344 108.486 108.800 0.049 0.000 2.588 201 G HA2 0.538 4.497 3.960 -0.003 0.000 0.281 201 G HA3 0.538 4.497 3.960 -0.003 0.000 0.281 201 G C 0.016 175.000 174.900 0.140 0.000 1.236 201 G CA -0.538 44.608 45.100 0.078 0.000 0.969 201 G HN 0.423 nan 8.290 nan 0.000 0.504 210 V N -0.054 119.838 119.914 -0.036 0.000 2.277 210 V HA -0.093 4.025 4.120 -0.003 0.000 0.253 210 V C 2.747 178.813 176.094 -0.046 0.000 1.067 210 V CA 3.612 65.888 62.300 -0.039 0.000 1.047 210 V CB -0.720 31.077 31.823 -0.043 0.000 0.649 210 V HN 1.149 nan 8.190 nan 0.000 0.447 211 L N -0.227 120.965 121.223 -0.052 0.000 2.012 211 L HA -0.199 4.140 4.340 -0.003 0.000 0.210 211 L C 2.469 179.304 176.870 -0.059 0.000 1.073 211 L CA 2.709 57.513 54.840 -0.061 0.000 0.748 211 L CB -0.650 41.370 42.059 -0.064 0.000 0.891 211 L HN 0.586 nan 8.230 nan 0.000 0.431 212 E N -0.647 119.523 120.200 -0.050 0.000 2.110 212 E HA -0.223 4.126 4.350 -0.003 0.000 0.193 212 E C 2.234 178.811 176.600 -0.039 0.000 0.988 212 E CA 1.125 57.497 56.400 -0.047 0.000 0.804 212 E CB -0.243 29.433 29.700 -0.040 0.000 0.745 212 E HN 0.442 nan 8.360 nan 0.000 0.458 213 Q N 0.416 120.196 119.800 -0.033 0.000 2.084 213 Q HA -0.114 4.224 4.340 -0.003 0.000 0.202 213 Q C 2.029 178.014 176.000 -0.025 0.000 0.978 213 Q CA 1.436 57.224 55.803 -0.024 0.000 0.844 213 Q CB -0.166 28.560 28.738 -0.020 0.000 0.898 213 Q HN 0.438 nan 8.270 nan 0.000 0.426 214 Q N -0.475 119.302 119.800 -0.038 0.000 2.119 214 Q HA -0.044 4.295 4.340 -0.003 0.000 0.201 214 Q C 2.115 178.088 176.000 -0.045 0.000 0.972 214 Q CA 0.842 56.619 55.803 -0.044 0.000 0.847 214 Q CB -0.041 28.657 28.738 -0.066 0.000 0.903 214 Q HN 0.371 nan 8.270 nan 0.000 0.433 215 I N 0.222 120.760 120.570 -0.053 0.000 2.226 215 I HA -0.272 3.897 4.170 -0.003 0.000 0.245 215 I C 1.701 177.801 176.117 -0.029 0.000 1.100 215 I CA 0.759 62.026 61.300 -0.054 0.000 1.374 215 I CB -0.126 37.833 38.000 -0.069 0.000 1.057 215 I HN 0.217 nan 8.210 nan 0.000 0.413 216 L N -0.054 121.158 121.223 -0.019 0.000 2.156 216 L HA -0.143 4.196 4.340 -0.003 0.000 0.208 216 L C 2.376 179.255 176.870 0.014 0.000 1.095 216 L CA 1.656 56.496 54.840 0.000 0.000 0.770 216 L CB -1.186 40.874 42.059 0.001 0.000 0.914 216 L HN 0.307 nan 8.230 nan 0.000 0.439 217 Q N -1.039 118.768 119.800 0.011 0.000 2.432 217 Q HA 0.141 4.479 4.340 -0.003 0.000 0.205 217 Q C 2.249 178.273 176.000 0.040 0.000 0.945 217 Q CA 0.823 56.643 55.803 0.027 0.000 0.924 217 Q CB -0.064 28.688 28.738 0.023 0.000 1.016 217 Q HN 0.441 nan 8.270 nan 0.000 0.503 218 A N 1.269 124.102 122.820 0.023 0.000 1.940 218 A HA -0.257 4.062 4.320 -0.003 0.000 0.219 218 A C 1.979 179.597 177.584 0.057 0.000 1.176 218 A CA 1.916 53.966 52.037 0.022 0.000 0.631 218 A CB -0.554 18.439 19.000 -0.013 0.000 0.814 218 A HN 0.361 nan 8.150 nan 0.000 0.446 219 N N -0.328 118.415 118.700 0.071 0.000 2.106 219 N HA -0.051 4.687 4.740 -0.003 0.000 0.188 219 N C -1.165 174.435 175.510 0.150 0.000 1.029 219 N CA 1.476 54.594 53.050 0.114 0.000 0.848 219 N CB -0.567 37.976 38.487 0.094 0.000 1.007 219 N HN 0.276 nan 8.380 nan 0.000 0.423 220 P HA -0.044 nan 4.420 nan 0.000 0.220 220 P C 0.892 178.308 177.300 0.192 0.000 1.148 220 P CA 0.927 64.115 63.100 0.145 0.000 0.803 220 P CB 0.106 31.867 31.700 0.102 0.000 0.782 221 I N -1.344 119.330 120.570 0.174 0.000 2.162 221 I HA -0.194 3.975 4.170 -0.003 0.000 0.238 221 I C 2.274 178.571 176.117 0.300 0.000 1.076 221 I CA 1.230 62.661 61.300 0.219 0.000 1.353 221 I CB -0.824 37.217 38.000 0.068 0.000 1.063 221 I HN -0.146 nan 8.210 nan 0.000 0.408 222 L N 0.502 121.839 121.223 0.191 0.000 2.042 222 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 222 L C 2.529 179.683 176.870 0.474 0.000 1.076 222 L CA 1.594 56.587 54.840 0.255 0.000 0.749 222 L CB -0.767 41.461 42.059 0.281 0.000 0.893 222 L HN 0.299 nan 8.230 nan 0.000 0.432 223 E N 0.252 120.709 120.200 0.428 0.000 2.106 223 E HA -0.187 4.162 4.350 -0.003 0.000 0.192 223 E C 2.347 179.219 176.600 0.454 0.000 0.984 223 E CA 1.045 57.716 56.400 0.452 0.000 0.806 223 E CB -0.173 29.739 29.700 0.353 0.000 0.750 223 E HN 0.516 nan 8.360 nan 0.000 0.458 224 A N 0.556 123.596 122.820 0.367 0.000 1.933 224 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 224 A C 1.707 179.356 177.584 0.108 0.000 1.175 224 A CA 1.204 53.376 52.037 0.225 0.000 0.628 224 A CB -0.454 18.578 19.000 0.054 0.000 0.814 224 A HN 0.182 nan 8.150 nan 0.000 0.444 225 F N -1.470 118.630 119.950 0.250 0.000 2.656 225 F HA 0.266 4.791 4.527 -0.003 0.000 0.291 225 F C 2.199 178.008 175.800 0.016 0.000 1.122 225 F CA 0.722 58.822 58.000 0.166 0.000 1.427 225 F CB 0.326 39.381 39.000 0.092 0.000 1.125 225 F HN 0.283 nan 8.300 nan 0.000 0.583 226 G N -1.227 107.781 108.800 0.346 0.000 3.274 226 G HA2 0.119 4.077 3.960 -0.003 0.000 0.250 226 G HA3 0.119 4.077 3.960 -0.003 0.000 0.250 226 G C -0.114 175.151 174.900 0.609 0.000 1.024 226 G CA -0.090 45.125 45.100 0.192 0.000 0.840 226 G HN 0.042 nan 8.290 nan 0.000 0.522 227 N N 0.318 119.313 118.700 0.492 0.000 2.384 227 N HA 0.800 5.538 4.740 -0.003 0.000 0.301 227 N C -0.478 174.904 175.510 -0.214 0.000 1.133 227 N CA -0.059 53.130 53.050 0.231 0.000 0.853 227 N CB 2.165 40.816 38.487 0.274 0.000 1.241 227 N HN 0.235 nan 8.380 nan 0.000 0.502 228 A N 0.095 122.729 122.820 -0.309 0.000 2.612 228 A HA 0.465 4.784 4.320 -0.003 0.000 0.293 228 A C -1.186 176.297 177.584 -0.169 0.000 1.075 228 A CA -0.818 50.947 52.037 -0.454 0.000 0.680 228 A CB 1.116 19.823 19.000 -0.489 0.000 1.279 228 A HN 0.557 nan 8.150 nan 0.000 0.411 229 K N 1.367 121.721 120.400 -0.078 0.000 2.349 229 K HA 0.413 4.732 4.320 -0.003 0.000 0.288 229 K C 0.198 176.751 176.600 -0.080 0.000 1.058 229 K CA 0.660 56.938 56.287 -0.015 0.000 0.953 229 K CB 0.255 32.742 32.500 -0.021 0.000 0.997 229 K HN 0.904 nan 8.250 nan 0.000 0.477 230 T N -0.136 114.400 114.554 -0.031 0.000 2.919 230 T HA 0.137 4.485 4.350 -0.003 0.000 0.282 230 T C 1.374 176.070 174.700 -0.007 0.000 1.020 230 T CA -0.198 61.867 62.100 -0.057 0.000 0.994 230 T CB 1.165 70.059 68.868 0.043 0.000 1.180 230 T HN 0.602 nan 8.240 nan 0.000 0.566 231 T N -1.676 112.880 114.554 0.003 0.000 3.051 231 T HA 0.038 4.386 4.350 -0.003 0.000 0.269 231 T C 1.589 176.353 174.700 0.107 0.000 1.127 231 T CA 0.475 62.604 62.100 0.049 0.000 1.107 231 T CB -0.313 68.598 68.868 0.071 0.000 0.898 231 T HN 0.649 nan 8.240 nan 0.000 0.517 232 R N 0.385 120.989 120.500 0.173 0.000 2.254 232 R HA 0.339 4.677 4.340 -0.003 0.000 0.193 232 R C 0.051 176.423 176.300 0.119 0.000 0.929 232 R CA 0.025 56.206 56.100 0.135 0.000 1.038 232 R CB 0.336 30.720 30.300 0.139 0.000 1.009 232 R HN 0.255 nan 8.270 nan 0.000 0.512 233 N N -0.363 118.407 118.700 0.117 0.000 2.493 233 N HA 0.094 4.832 4.740 -0.003 0.000 0.279 233 N C -0.982 174.591 175.510 0.105 0.000 1.082 233 N CA -0.329 52.799 53.050 0.131 0.000 0.963 233 N CB 1.118 39.690 38.487 0.142 0.000 1.627 233 N HN -0.115 nan 8.380 nan 0.000 0.499 234 N N 1.382 120.146 118.700 0.107 0.000 2.453 234 N HA -0.086 4.653 4.740 -0.003 0.000 0.183 234 N C -0.180 175.436 175.510 0.177 0.000 1.041 234 N CA 0.550 53.660 53.050 0.100 0.000 0.900 234 N CB 0.083 38.612 38.487 0.071 0.000 0.961 234 N HN 0.378 nan 8.380 nan 0.000 0.443 235 N N 0.166 118.979 118.700 0.188 0.000 2.644 235 N HA 0.066 4.804 4.740 -0.003 0.000 0.313 235 N C -1.430 174.195 175.510 0.190 0.000 1.863 235 N CA -0.188 53.021 53.050 0.266 0.000 0.918 235 N CB 0.457 39.082 38.487 0.230 0.000 1.320 235 N HN -0.145 nan 8.380 nan 0.000 0.490 236 S N 0.032 115.812 115.700 0.134 0.000 2.510 236 S HA 0.202 4.671 4.470 -0.003 0.000 0.279 236 S C -0.017 174.649 174.600 0.110 0.000 1.284 236 S CA -0.321 57.943 58.200 0.106 0.000 1.059 236 S CB 0.073 63.330 63.200 0.094 0.000 0.901 236 S HN 0.355 nan 8.310 nan 0.000 0.491 237 S N 5.442 121.193 115.700 0.085 0.000 2.481 237 S HA 0.193 4.661 4.470 -0.003 0.000 0.282 237 S C 0.792 175.441 174.600 0.081 0.000 1.243 237 S CA -0.603 57.622 58.200 0.042 0.000 1.078 237 S CB 0.312 63.431 63.200 -0.134 0.000 0.916 237 S HN 0.610 nan 8.310 nan 0.000 0.495 238 R N 1.888 122.536 120.500 0.247 0.000 2.427 238 R HA 0.244 4.583 4.340 -0.003 0.000 0.262 238 R C -0.383 176.118 176.300 0.335 0.000 0.943 238 R CA -0.038 56.230 56.100 0.280 0.000 1.081 238 R CB -0.725 29.797 30.300 0.369 0.000 1.166 238 R HN 0.661 nan 8.270 nan 0.000 0.534 239 F N -2.899 117.111 119.950 0.100 0.000 2.601 239 F HA 0.794 5.319 4.527 -0.003 0.000 0.309 239 F C 0.010 175.920 175.800 0.184 0.000 1.089 239 F CA -1.986 56.083 58.000 0.115 0.000 0.940 239 F CB 0.751 39.779 39.000 0.047 0.000 1.273 239 F HN -0.102 nan 8.300 nan 0.000 0.450 240 G N 1.498 110.366 108.800 0.113 0.000 2.477 240 G HA2 0.625 4.583 3.960 -0.003 0.000 0.304 240 G HA3 0.625 4.583 3.960 -0.003 0.000 0.304 240 G C -1.603 173.429 174.900 0.221 0.000 1.175 240 G CA -1.017 44.138 45.100 0.091 0.000 0.907 240 G HN 1.037 nan 8.290 nan 0.000 0.509 241 K N -0.734 119.763 120.400 0.162 0.000 2.532 241 K HA 0.590 4.909 4.320 -0.003 0.000 0.265 241 K C -2.167 174.588 176.600 0.257 0.000 0.948 241 K CA -0.978 55.394 56.287 0.141 0.000 0.842 241 K CB 2.295 34.885 32.500 0.150 0.000 1.392 241 K HN 0.321 nan 8.250 nan 0.000 0.436 242 F N 3.663 123.619 119.950 0.010 0.000 2.427 242 F HA 0.448 4.973 4.527 -0.003 0.000 0.348 242 F C -0.911 174.880 175.800 -0.015 0.000 1.125 242 F CA -1.310 56.721 58.000 0.051 0.000 0.989 242 F CB 0.963 40.027 39.000 0.106 0.000 1.165 242 F HN 0.404 nan 8.300 nan 0.000 0.442 243 I N 5.716 126.035 120.570 -0.419 0.000 2.297 243 I HA 0.215 4.383 4.170 -0.003 0.000 0.291 243 I C -0.153 175.673 176.117 -0.484 0.000 1.033 243 I CA -0.352 60.750 61.300 -0.330 0.000 1.253 243 I CB 1.061 38.952 38.000 -0.181 0.000 1.396 243 I HN 0.580 nan 8.210 nan 0.000 0.476 244 E N 6.247 126.235 120.200 -0.353 0.000 2.089 244 E HA 0.318 4.666 4.350 -0.003 0.000 0.284 244 E C -0.450 176.072 176.600 -0.130 0.000 1.023 244 E CA -0.571 55.676 56.400 -0.256 0.000 0.819 244 E CB 1.486 31.004 29.700 -0.303 0.000 1.076 244 E HN 0.352 nan 8.360 nan 0.000 0.396 245 I N 3.664 124.208 120.570 -0.043 0.000 2.352 245 I HA 0.085 4.254 4.170 -0.003 0.000 0.290 245 I C 0.358 176.323 176.117 -0.252 0.000 1.036 245 I CA -0.104 61.100 61.300 -0.160 0.000 1.336 245 I CB 0.819 38.748 38.000 -0.118 0.000 1.407 245 I HN 0.410 nan 8.210 nan 0.000 0.497 246 Q N 5.653 125.209 119.800 -0.408 0.000 2.274 246 Q HA 0.665 5.003 4.340 -0.003 0.000 0.260 246 Q C -1.447 174.220 176.000 -0.555 0.000 0.974 246 Q CA -0.418 55.242 55.803 -0.238 0.000 0.876 246 Q CB 2.353 31.040 28.738 -0.086 0.000 1.297 246 Q HN 0.378 nan 8.270 nan 0.000 0.446 247 F N 0.886 120.950 119.950 0.191 0.000 2.588 247 F HA 0.348 4.873 4.527 -0.003 0.000 0.314 247 F C 0.279 176.192 175.800 0.189 0.000 1.069 247 F CA -1.198 56.928 58.000 0.210 0.000 0.931 247 F CB 1.284 40.444 39.000 0.267 0.000 1.260 247 F HN 0.581 nan 8.300 nan 0.000 0.465 248 N N -0.593 118.332 118.700 0.375 0.000 2.418 248 N HA 0.181 4.919 4.740 -0.003 0.000 0.283 248 N C 0.591 176.277 175.510 0.293 0.000 1.267 248 N CA -0.324 52.875 53.050 0.250 0.000 0.975 248 N CB 0.014 38.625 38.487 0.207 0.000 1.167 248 N HN 0.469 nan 8.380 nan 0.000 0.581 249 S N -1.235 114.582 115.700 0.195 0.000 2.400 249 S HA -0.128 4.341 4.470 -0.003 0.000 0.232 249 S C 1.653 176.396 174.600 0.239 0.000 1.025 249 S CA 1.140 59.480 58.200 0.235 0.000 0.993 249 S CB -0.752 62.527 63.200 0.132 0.000 0.808 249 S HN 0.784 nan 8.310 nan 0.000 0.478 250 A N 0.444 123.407 122.820 0.238 0.000 2.208 250 A HA 0.517 4.836 4.320 -0.003 0.000 0.209 250 A C 1.748 179.361 177.584 0.049 0.000 1.161 250 A CA 0.755 52.916 52.037 0.208 0.000 0.782 250 A CB -0.679 18.561 19.000 0.401 0.000 0.816 250 A HN 1.064 nan 8.150 nan 0.000 0.477 251 G N -2.189 106.689 108.800 0.130 0.000 2.144 251 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.218 251 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.218 251 G C -0.082 174.904 174.900 0.143 0.000 0.988 251 G CA 0.015 45.125 45.100 0.016 0.000 0.659 251 G HN 0.295 nan 8.290 nan 0.000 0.522 252 F N 0.712 120.860 119.950 0.331 0.000 2.379 252 F HA 0.601 5.126 4.527 -0.003 0.000 0.332 252 F C 1.401 177.395 175.800 0.323 0.000 1.096 252 F CA -1.102 57.070 58.000 0.287 0.000 1.105 252 F CB 0.806 39.892 39.000 0.144 0.000 1.189 252 F HN -0.061 nan 8.300 nan 0.000 0.515 253 I N 2.152 122.946 120.570 0.374 0.000 2.598 253 I HA -0.043 4.126 4.170 -0.003 0.000 0.284 253 I C 0.823 176.947 176.117 0.013 0.000 1.140 253 I CA 0.592 61.893 61.300 0.001 0.000 1.420 253 I CB 0.776 38.720 38.000 -0.093 0.000 1.387 253 I HN 0.789 nan 8.210 nan 0.000 0.553 254 S N 3.399 119.060 115.700 -0.065 0.000 2.589 254 S HA 0.433 4.901 4.470 -0.003 0.000 0.235 254 S C 0.422 174.977 174.600 -0.076 0.000 1.051 254 S CA 0.095 58.277 58.200 -0.030 0.000 0.978 254 S CB 1.224 64.436 63.200 0.019 0.000 0.929 254 S HN 0.821 nan 8.310 nan 0.000 0.523 255 G N 0.260 108.982 108.800 -0.130 0.000 2.428 255 G HA2 0.710 4.668 3.960 -0.003 0.000 0.305 255 G HA3 0.710 4.668 3.960 -0.003 0.000 0.305 255 G C -1.869 172.931 174.900 -0.166 0.000 1.260 255 G CA -0.132 44.892 45.100 -0.128 0.000 0.853 255 G HN 1.085 nan 8.290 nan 0.000 0.480 256 A N -1.357 121.377 122.820 -0.143 0.000 2.597 256 A HA 0.896 5.214 4.320 -0.003 0.000 0.292 256 A C -0.953 176.549 177.584 -0.136 0.000 1.057 256 A CA 0.336 52.284 52.037 -0.148 0.000 0.674 256 A CB 1.340 20.253 19.000 -0.144 0.000 1.278 256 A HN 1.949 nan 8.150 nan 0.000 0.416 257 S N 0.245 115.860 115.700 -0.142 0.000 2.575 257 S HA 0.671 5.139 4.470 -0.003 0.000 0.278 257 S C -1.326 173.196 174.600 -0.130 0.000 1.139 257 S CA -0.394 57.723 58.200 -0.137 0.000 0.954 257 S CB 0.514 63.630 63.200 -0.140 0.000 1.054 257 S HN 0.611 nan 8.310 nan 0.000 0.483 258 I N 4.018 124.516 120.570 -0.121 0.000 2.307 258 I HA 0.332 4.501 4.170 -0.003 0.000 0.289 258 I C -0.067 175.984 176.117 -0.111 0.000 1.021 258 I CA -0.530 60.710 61.300 -0.100 0.000 1.224 258 I CB 1.520 39.470 38.000 -0.084 0.000 1.376 258 I HN 0.511 nan 8.210 nan 0.000 0.470 259 Q N 5.888 125.629 119.800 -0.098 0.000 2.307 259 Q HA 0.278 4.617 4.340 -0.003 0.000 0.259 259 Q C -0.309 175.480 176.000 -0.352 0.000 0.998 259 Q CA -0.239 55.440 55.803 -0.207 0.000 0.923 259 Q CB 0.943 29.582 28.738 -0.165 0.000 1.196 259 Q HN 0.718 nan 8.270 nan 0.000 0.416 260 S N 3.336 118.867 115.700 -0.281 0.000 2.549 260 S HA 0.686 5.154 4.470 -0.003 0.000 0.297 260 S C -0.832 173.630 174.600 -0.229 0.000 1.115 260 S CA -0.588 57.555 58.200 -0.095 0.000 1.059 260 S CB 0.772 64.058 63.200 0.143 0.000 1.046 260 S HN 0.482 nan 8.310 nan 0.000 0.506 261 Y N 0.502 120.991 120.300 0.314 0.000 2.631 261 Y HA 0.506 5.054 4.550 -0.003 0.000 0.328 261 Y C 0.418 176.464 175.900 0.244 0.000 1.118 261 Y CA -1.664 56.558 58.100 0.203 0.000 1.206 261 Y CB 0.512 39.053 38.460 0.136 0.000 1.337 261 Y HN 0.612 nan 8.280 nan 0.000 0.515 262 L N 2.340 123.784 121.223 0.369 0.000 2.615 262 L HA -0.093 4.245 4.340 -0.003 0.000 0.284 262 L C -0.237 176.775 176.870 0.237 0.000 1.237 262 L CA 0.169 55.164 54.840 0.259 0.000 0.905 262 L CB -0.197 42.004 42.059 0.236 0.000 1.149 262 L HN 0.342 nan 8.230 nan 0.000 0.499 263 L N 4.203 125.511 121.223 0.143 0.000 2.350 263 L HA 0.128 4.466 4.340 -0.003 0.000 0.275 263 L C 0.728 177.661 176.870 0.105 0.000 1.099 263 L CA 0.223 55.094 54.840 0.053 0.000 0.808 263 L CB 0.983 42.905 42.059 -0.228 0.000 1.149 263 L HN 0.548 nan 8.230 nan 0.000 0.442 264 E N 3.966 124.265 120.200 0.164 0.000 1.858 264 E HA -0.041 4.308 4.350 -0.003 0.000 0.278 264 E C 0.428 177.153 176.600 0.208 0.000 1.172 264 E CA 0.072 56.576 56.400 0.174 0.000 1.127 264 E CB 0.160 29.967 29.700 0.179 0.000 1.084 264 E HN 0.640 nan 8.360 nan 0.000 0.455 265 K N 0.467 120.954 120.400 0.146 0.000 2.147 265 K HA -0.146 4.172 4.320 -0.003 0.000 0.205 265 K C 2.145 178.805 176.600 0.100 0.000 1.049 265 K CA 1.410 57.778 56.287 0.135 0.000 0.936 265 K CB -0.009 32.551 32.500 0.100 0.000 0.722 265 K HN 0.375 nan 8.250 nan 0.000 0.446 266 S N 1.321 117.075 115.700 0.089 0.000 2.419 266 S HA -0.227 4.242 4.470 -0.003 0.000 0.235 266 S C 1.976 176.603 174.600 0.044 0.000 1.019 266 S CA 1.228 59.468 58.200 0.066 0.000 0.982 266 S CB -0.314 62.939 63.200 0.088 0.000 0.789 266 S HN 0.307 nan 8.310 nan 0.000 0.490 267 R N 0.920 121.436 120.500 0.028 0.000 2.193 267 R HA -0.017 4.321 4.340 -0.003 0.000 0.229 267 R C 1.788 177.966 176.300 -0.204 0.000 1.110 267 R CA 1.233 57.264 56.100 -0.115 0.000 0.988 267 R CB -0.533 29.594 30.300 -0.289 0.000 0.871 267 R HN 0.409 nan 8.270 nan 0.000 0.458 268 V N 0.567 120.392 119.914 -0.148 0.000 2.407 268 V HA -0.210 3.908 4.120 -0.003 0.000 0.248 268 V C 2.164 177.835 176.094 -0.705 0.000 1.055 268 V CA 1.820 63.903 62.300 -0.362 0.000 1.049 268 V CB 0.044 31.672 31.823 -0.325 0.000 0.662 268 V HN 0.505 nan 8.190 nan 0.000 0.455 269 V N -4.610 114.969 119.914 -0.558 0.000 3.565 269 V HA 0.404 4.523 4.120 -0.003 0.000 0.260 269 V C 0.233 176.261 176.094 -0.110 0.000 1.231 269 V CA 0.115 62.010 62.300 -0.675 0.000 1.100 269 V CB 0.289 31.905 31.823 -0.345 0.000 0.807 269 V HN 0.305 nan 8.190 nan 0.000 0.454 270 F N 1.550 121.382 119.950 -0.197 0.000 2.588 270 F HA 0.807 5.333 4.527 -0.003 0.000 0.314 270 F C -1.474 174.252 175.800 -0.123 0.000 1.134 270 F CA -0.717 57.224 58.000 -0.097 0.000 0.961 270 F CB 2.087 41.057 39.000 -0.051 0.000 1.239 270 F HN 0.089 nan 8.300 nan 0.000 0.448 271 Q N 3.157 122.217 119.800 -1.233 0.000 2.331 271 Q HA 0.517 4.855 4.340 -0.003 0.000 0.272 271 Q C -0.675 174.579 176.000 -1.243 0.000 1.062 271 Q CA -0.933 54.239 55.803 -1.051 0.000 0.806 271 Q CB 2.186 30.620 28.738 -0.508 0.000 1.312 271 Q HN 0.613 nan 8.270 nan 0.000 0.431 272 S N 0.956 116.149 115.700 -0.846 0.000 2.589 272 S HA 0.030 4.499 4.470 -0.003 0.000 0.265 272 S C 0.010 174.441 174.600 -0.281 0.000 1.342 272 S CA -0.552 57.411 58.200 -0.396 0.000 1.005 272 S CB 0.399 63.465 63.200 -0.224 0.000 0.909 272 S HN 0.637 nan 8.310 nan 0.000 0.555 273 E N 0.473 120.582 120.200 -0.151 0.000 2.442 273 E HA 0.012 4.360 4.350 -0.003 0.000 0.262 273 E C 0.987 177.514 176.600 -0.121 0.000 1.004 273 E CA 1.005 57.337 56.400 -0.114 0.000 0.928 273 E CB 0.186 29.850 29.700 -0.059 0.000 0.937 273 E HN 0.908 nan 8.360 nan 0.000 0.446 274 T N -0.274 114.214 114.554 -0.110 0.000 8.650 274 T HA -0.297 4.051 4.350 -0.003 0.000 0.321 274 T C 0.250 174.873 174.700 -0.128 0.000 2.013 274 T CA 1.503 63.541 62.100 -0.102 0.000 3.192 274 T CB -1.550 67.270 68.868 -0.080 0.000 2.061 274 T HN 0.643 nan 8.240 nan 0.000 1.035 275 E N 1.383 121.480 120.200 -0.170 0.000 2.397 275 E HA 0.568 4.916 4.350 -0.003 0.000 0.254 275 E C 0.558 177.049 176.600 -0.181 0.000 1.231 275 E CA -0.650 55.633 56.400 -0.195 0.000 0.954 275 E CB 0.523 30.060 29.700 -0.272 0.000 1.024 275 E HN 0.455 nan 8.360 nan 0.000 0.481 276 R N 0.689 121.084 120.500 -0.176 0.000 2.888 276 R HA 0.280 4.618 4.340 -0.003 0.000 0.266 276 R C 0.091 176.337 176.300 -0.090 0.000 1.020 276 R CA -0.933 55.100 56.100 -0.111 0.000 0.963 276 R CB 1.113 31.275 30.300 -0.229 0.000 1.197 276 R HN 0.435 nan 8.270 nan 0.000 0.481 277 N N 0.358 119.114 118.700 0.095 0.000 2.255 277 N HA 0.003 4.741 4.740 -0.003 0.000 0.253 277 N C -0.606 174.936 175.510 0.054 0.000 1.313 277 N CA 0.282 53.294 53.050 -0.064 0.000 0.912 277 N CB 0.207 38.592 38.487 -0.171 0.000 1.145 277 N HN 0.235 nan 8.380 nan 0.000 0.511 278 Y N 1.214 121.640 120.300 0.210 0.000 2.702 278 Y HA -0.070 4.479 4.550 -0.003 0.000 0.336 278 Y C 2.001 178.082 175.900 0.301 0.000 1.235 278 Y CA 0.299 58.498 58.100 0.165 0.000 1.492 278 Y CB 0.202 38.764 38.460 0.171 0.000 1.308 278 Y HN 0.512 nan 8.280 nan 0.000 0.589 279 H N 1.772 121.074 119.070 0.387 0.000 2.353 279 H HA -0.198 4.356 4.556 -0.003 0.000 0.298 279 H C 2.243 177.684 175.328 0.188 0.000 1.103 279 H CA 2.023 58.260 56.048 0.314 0.000 1.293 279 H CB -0.256 29.619 29.762 0.188 0.000 1.372 279 H HN 0.738 nan 8.280 nan 0.000 0.501 280 I N 0.788 121.400 120.570 0.071 0.000 2.236 280 I HA -0.300 3.868 4.170 -0.003 0.000 0.249 280 I C 1.903 177.843 176.117 -0.296 0.000 1.102 280 I CA 1.138 62.267 61.300 -0.286 0.000 1.365 280 I CB -0.589 36.888 38.000 -0.872 0.000 1.051 280 I HN -0.033 nan 8.210 nan 0.000 0.420 281 F N -0.565 119.292 119.950 -0.155 0.000 2.134 281 F HA -0.241 4.284 4.527 -0.003 0.000 0.299 281 F C 2.228 177.757 175.800 -0.451 0.000 1.097 281 F CA 1.878 59.656 58.000 -0.369 0.000 1.264 281 F CB -1.190 37.481 39.000 -0.549 0.000 1.001 281 F HN 0.115 nan 8.300 nan 0.000 0.479 282 Y N -0.306 120.051 120.300 0.094 0.000 2.263 282 Y HA -0.153 4.395 4.550 -0.003 0.000 0.292 282 Y C 2.430 178.263 175.900 -0.111 0.000 1.130 282 Y CA 0.886 58.990 58.100 0.007 0.000 1.179 282 Y CB -0.996 37.493 38.460 0.048 0.000 0.998 282 Y HN 0.078 nan 8.280 nan 0.000 0.532 283 Q N -0.191 119.604 119.800 -0.009 0.000 2.096 283 Q HA -0.205 4.133 4.340 -0.003 0.000 0.204 283 Q C 2.221 177.731 176.000 -0.817 0.000 0.982 283 Q CA 1.720 57.405 55.803 -0.195 0.000 0.850 283 Q CB -0.411 28.332 28.738 0.008 0.000 0.901 283 Q HN 0.439 nan 8.270 nan 0.000 0.422 284 L N 0.619 121.310 121.223 -0.888 0.000 2.005 284 L HA -0.154 4.184 4.340 -0.003 0.000 0.207 284 L C 1.966 178.428 176.870 -0.680 0.000 1.072 284 L CA 1.630 55.769 54.840 -1.168 0.000 0.744 284 L CB -0.394 41.274 42.059 -0.652 0.000 0.895 284 L HN 0.185 nan 8.230 nan 0.000 0.433 285 L N -0.738 120.264 121.223 -0.369 0.000 2.201 285 L HA -0.123 4.216 4.340 -0.003 0.000 0.212 285 L C 2.527 179.312 176.870 -0.142 0.000 1.105 285 L CA 1.010 55.737 54.840 -0.187 0.000 0.775 285 L CB -0.915 41.099 42.059 -0.076 0.000 0.913 285 L HN 0.402 nan 8.230 nan 0.000 0.440 286 A N -0.199 122.523 122.820 -0.162 0.000 1.935 286 A HA 0.096 4.414 4.320 -0.003 0.000 0.214 286 A C 2.202 179.735 177.584 -0.085 0.000 1.178 286 A CA 1.229 53.219 52.037 -0.079 0.000 0.640 286 A CB -0.503 18.481 19.000 -0.028 0.000 0.825 286 A HN 0.390 nan 8.150 nan 0.000 0.447 287 G N -1.097 107.591 108.800 -0.188 0.000 3.044 287 G HA2 0.437 4.395 3.960 -0.003 0.000 0.223 287 G HA3 0.437 4.395 3.960 -0.003 0.000 0.223 287 G C 0.608 175.549 174.900 0.067 0.000 1.123 287 G CA 0.622 45.730 45.100 0.014 0.000 0.765 287 G HN 0.697 nan 8.290 nan 0.000 0.546 288 A N 1.539 124.275 122.820 -0.140 0.000 2.477 288 A HA 0.511 4.829 4.320 -0.003 0.000 0.246 288 A C 1.170 178.770 177.584 0.027 0.000 1.078 288 A CA 0.313 52.336 52.037 -0.024 0.000 0.770 288 A CB -0.218 18.715 19.000 -0.112 0.000 1.011 288 A HN 0.617 nan 8.150 nan 0.000 0.494 289 T N 0.012 114.602 114.554 0.061 0.000 2.854 289 T HA 0.254 4.602 4.350 -0.003 0.000 0.336 289 T C 1.385 176.104 174.700 0.031 0.000 1.095 289 T CA 0.111 62.239 62.100 0.046 0.000 1.118 289 T CB 0.428 69.328 68.868 0.054 0.000 1.025 289 T HN 1.323 nan 8.240 nan 0.000 0.549 290 A N 0.999 123.834 122.820 0.025 0.000 2.019 290 A HA 0.216 4.534 4.320 -0.003 0.000 0.219 290 A C 2.404 180.000 177.584 0.019 0.000 1.164 290 A CA 1.618 53.666 52.037 0.018 0.000 0.644 290 A CB -1.265 nan 19.000 nan 0.000 0.805 290 A HN 1.147 nan 8.150 nan 0.000 0.449 291 E N -0.684 119.531 120.200 0.025 0.000 2.490 291 E HA 0.175 4.523 4.350 -0.003 0.000 0.209 291 E C 1.509 178.134 176.600 0.043 0.000 0.971 291 E CA 0.575 56.990 56.400 0.026 0.000 0.988 291 E CB -0.520 nan 29.700 nan 0.000 1.029 291 E HN 0.749 nan 8.360 nan 0.000 0.496 292 E N 0.459 120.692 120.200 0.054 0.000 2.118 292 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 292 E C 1.910 178.551 176.600 0.068 0.000 0.992 292 E CA 1.439 57.883 56.400 0.073 0.000 0.804 292 E CB 0.019 29.768 29.700 0.081 0.000 0.741 292 E HN 0.406 nan 8.360 nan 0.000 0.458 293 K N 0.419 120.846 120.400 0.046 0.000 2.155 293 K HA -0.115 4.203 4.320 -0.003 0.000 0.203 293 K C 2.229 178.864 176.600 0.058 0.000 1.052 293 K CA 0.794 57.111 56.287 0.049 0.000 0.948 293 K CB -0.031 32.488 32.500 0.031 0.000 0.728 293 K HN 0.013 nan 8.250 nan 0.000 0.448 294 K N 1.549 121.965 120.400 0.027 0.000 2.026 294 K HA -0.092 4.226 4.320 -0.003 0.000 0.208 294 K C 1.967 178.547 176.600 -0.034 0.000 1.048 294 K CA 1.713 57.988 56.287 -0.020 0.000 0.929 294 K CB -0.212 32.270 32.500 -0.029 0.000 0.713 294 K HN 0.021 nan 8.250 nan 0.000 0.439 295 A N 1.293 124.136 122.820 0.039 0.000 2.067 295 A HA 0.039 4.357 4.320 -0.003 0.000 0.219 295 A C 2.115 179.837 177.584 0.230 0.000 1.158 295 A CA 0.832 52.924 52.037 0.091 0.000 0.661 295 A CB -0.241 18.810 19.000 0.085 0.000 0.801 295 A HN 0.357 nan 8.150 nan 0.000 0.452 296 L N -1.829 119.536 121.223 0.237 0.000 2.640 296 L HA 0.148 4.486 4.340 -0.003 0.000 0.230 296 L C -0.021 177.144 176.870 0.491 0.000 1.123 296 L CA -0.262 54.752 54.840 0.290 0.000 0.900 296 L CB -0.234 41.928 42.059 0.172 0.000 1.146 296 L HN 0.554 nan 8.230 nan 0.000 0.484 297 H N -0.956 118.211 119.070 0.163 0.000 2.770 297 H HA -0.151 4.404 4.556 -0.003 0.000 0.309 297 H C -0.288 175.235 175.328 0.325 0.000 1.206 297 H CA 0.369 56.534 56.048 0.194 0.000 1.147 297 H CB -2.279 27.537 29.762 0.091 0.000 1.422 297 H HN 0.210 nan 8.280 nan 0.000 0.420 298 L N -0.658 120.751 121.223 0.311 0.000 2.334 298 L HA 0.695 5.033 4.340 -0.003 0.000 0.277 298 L C 1.107 178.116 176.870 0.231 0.000 1.075 298 L CA 0.005 55.023 54.840 0.296 0.000 0.804 298 L CB 1.532 43.674 42.059 0.139 0.000 1.174 298 L HN 0.441 nan 8.230 nan 0.000 0.438 299 A N 1.772 124.761 122.820 0.281 0.000 3.822 299 A HA 0.846 5.164 4.320 -0.003 0.000 0.181 299 A C 0.042 177.729 177.584 0.173 0.000 0.902 299 A CA 0.001 52.109 52.037 0.119 0.000 0.825 299 A CB 0.073 19.057 19.000 -0.027 0.000 1.447 299 A HN 0.662 nan 8.150 nan 0.000 0.732 300 G N -0.902 107.942 108.800 0.073 0.000 2.537 300 G HA2 0.470 4.429 3.960 -0.003 0.000 0.273 300 G HA3 0.470 4.429 3.960 -0.003 0.000 0.273 300 G C -1.506 173.496 174.900 0.171 0.000 1.189 300 G CA -0.721 44.437 45.100 0.097 0.000 0.881 300 G HN 0.356 nan 8.290 nan 0.000 0.535 301 P HA -0.058 nan 4.420 nan 0.000 0.218 301 P C 1.632 179.033 177.300 0.170 0.000 1.148 301 P CA 1.926 65.169 63.100 0.239 0.000 0.822 301 P CB 0.060 31.892 31.700 0.220 0.000 0.784 302 E N 0.401 120.644 120.200 0.071 0.000 2.333 302 E HA -0.129 4.220 4.350 -0.003 0.000 0.198 302 E C 1.983 178.535 176.600 -0.080 0.000 1.007 302 E CA 1.418 57.822 56.400 0.006 0.000 0.845 302 E CB -1.566 28.128 29.700 -0.009 0.000 0.766 302 E HN 0.277 nan 8.360 nan 0.000 0.507 303 S N -0.775 114.808 115.700 -0.196 0.000 2.561 303 S HA 0.243 4.711 4.470 -0.003 0.000 0.225 303 S C -0.291 173.906 174.600 -0.673 0.000 0.977 303 S CA 0.003 57.915 58.200 -0.479 0.000 0.926 303 S CB -0.150 62.617 63.200 -0.720 0.000 0.769 303 S HN 0.468 nan 8.310 nan 0.000 0.533 304 F N 1.805 121.707 119.950 -0.080 0.000 2.449 304 F HA 0.414 4.939 4.527 -0.003 0.000 0.342 304 F C 1.147 176.871 175.800 -0.126 0.000 1.127 304 F CA -1.589 56.334 58.000 -0.127 0.000 0.975 304 F CB 0.675 39.583 39.000 -0.154 0.000 1.146 304 F HN -0.080 nan 8.300 nan 0.000 0.444 305 N N 1.983 120.682 118.700 -0.003 0.000 2.137 305 N HA -0.260 4.478 4.740 -0.003 0.000 0.190 305 N C 1.299 176.846 175.510 0.062 0.000 1.017 305 N CA 1.660 54.690 53.050 -0.033 0.000 0.859 305 N CB -0.005 38.408 38.487 -0.123 0.000 1.002 305 N HN 0.522 nan 8.380 nan 0.000 0.428 306 Y N 0.463 120.737 120.300 -0.044 0.000 2.583 306 Y HA 0.136 4.684 4.550 -0.003 0.000 0.293 306 Y C 1.611 177.369 175.900 -0.236 0.000 1.157 306 Y CA 0.385 58.378 58.100 -0.179 0.000 1.315 306 Y CB 0.084 38.348 38.460 -0.327 0.000 1.021 306 Y HN 0.111 nan 8.280 nan 0.000 0.536 307 L N -0.606 120.629 121.223 0.020 0.000 3.039 307 L HA 0.151 4.489 4.340 -0.003 0.000 0.269 307 L C 0.775 177.693 176.870 0.080 0.000 1.169 307 L CA 0.243 55.088 54.840 0.009 0.000 0.986 307 L CB 0.154 42.186 42.059 -0.045 0.000 1.377 307 L HN 0.083 nan 8.230 nan 0.000 0.575 308 N N -0.549 118.183 118.700 0.053 0.000 2.235 308 N HA -0.027 4.711 4.740 -0.003 0.000 0.231 308 N C 1.006 176.522 175.510 0.009 0.000 1.177 308 N CA -0.244 52.828 53.050 0.035 0.000 0.874 308 N CB 0.192 38.692 38.487 0.022 0.000 1.097 308 N HN 0.441 nan 8.380 nan 0.000 0.518 309 Q N -0.765 119.031 119.800 -0.007 0.000 2.390 309 Q HA 0.112 4.450 4.340 -0.003 0.000 0.216 309 Q C 1.322 177.286 176.000 -0.060 0.000 0.916 309 Q CA 0.953 56.741 55.803 -0.024 0.000 0.911 309 Q CB -0.214 28.513 28.738 -0.018 0.000 1.035 309 Q HN 0.289 nan 8.270 nan 0.000 0.541 310 S N 0.190 115.834 115.700 -0.094 0.000 2.461 310 S HA 0.194 4.662 4.470 -0.003 0.000 0.228 310 S C 1.661 176.214 174.600 -0.079 0.000 1.005 310 S CA 0.692 58.818 58.200 -0.124 0.000 0.942 310 S CB -0.066 63.037 63.200 -0.162 0.000 0.776 310 S HN 0.745 nan 8.310 nan 0.000 0.514 311 G N -0.058 108.712 108.800 -0.050 0.000 2.175 311 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.244 311 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.244 311 G C 0.106 174.979 174.900 -0.045 0.000 0.982 311 G CA -0.050 45.027 45.100 -0.039 0.000 0.641 311 G HN 1.136 nan 8.290 nan 0.000 0.527 312 C N 1.074 120.339 119.300 -0.059 0.000 2.346 312 C HA 0.720 5.178 4.460 -0.003 0.000 0.326 312 C C 1.591 176.521 174.990 -0.100 0.000 1.224 312 C CA 0.178 59.145 59.018 -0.084 0.000 1.408 312 C CB 0.818 28.491 27.740 -0.113 0.000 2.089 312 C HN 1.253 nan 8.230 nan 0.000 0.456 313 V N 1.485 121.342 119.914 -0.094 0.000 3.604 313 V HA 0.442 4.560 4.120 -0.003 0.000 0.277 313 V C 0.132 176.076 176.094 -0.250 0.000 1.399 313 V CA 0.667 62.901 62.300 -0.110 0.000 1.034 313 V CB -0.045 31.837 31.823 0.099 0.000 0.824 313 V HN 0.799 nan 8.190 nan 0.000 0.439 314 D N 0.650 120.938 120.400 -0.187 0.000 2.527 314 D HA 0.610 5.249 4.640 -0.003 0.000 0.233 314 D C -0.984 175.226 176.300 -0.150 0.000 1.063 314 D CA -0.290 53.618 54.000 -0.153 0.000 0.880 314 D CB 3.112 43.865 40.800 -0.077 0.000 1.457 314 D HN 0.186 nan 8.370 nan 0.000 0.475 315 I N 1.050 121.544 120.570 -0.128 0.000 2.404 315 I HA 0.217 4.385 4.170 -0.003 0.000 0.293 315 I C 0.810 176.890 176.117 -0.062 0.000 0.992 315 I CA -0.879 60.365 61.300 -0.093 0.000 1.149 315 I CB 1.473 39.423 38.000 -0.084 0.000 1.315 315 I HN 0.299 nan 8.210 nan 0.000 0.446 316 K N 4.357 124.727 120.400 -0.050 0.000 2.441 316 K HA 0.274 4.592 4.320 -0.003 0.000 0.273 316 K C 1.120 177.704 176.600 -0.027 0.000 1.090 316 K CA 0.683 56.949 56.287 -0.036 0.000 1.158 316 K CB -0.939 31.541 32.500 -0.034 0.000 0.847 316 K HN 1.210 nan 8.250 nan 0.000 0.483 317 G N 0.069 108.855 108.800 -0.022 0.000 2.159 317 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.256 317 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.256 317 G C 0.114 175.003 174.900 -0.019 0.000 0.977 317 G CA 0.202 45.293 45.100 -0.014 0.000 0.652 317 G HN 1.448 nan 8.290 nan 0.000 0.531 318 V N 0.728 120.622 119.914 -0.032 0.000 2.448 318 V HA 0.724 4.842 4.120 -0.003 0.000 0.295 318 V C 0.353 176.425 176.094 -0.036 0.000 1.025 318 V CA -0.025 62.249 62.300 -0.044 0.000 0.859 318 V CB 1.856 33.632 31.823 -0.078 0.000 0.988 318 V HN 0.535 nan 8.190 nan 0.000 0.431 319 S N 2.943 118.630 115.700 -0.022 0.000 2.420 319 S HA 0.222 4.690 4.470 -0.003 0.000 0.313 319 S C 0.769 175.369 174.600 0.001 0.000 1.079 319 S CA -0.652 57.544 58.200 -0.007 0.000 1.104 319 S CB 0.561 63.764 63.200 0.005 0.000 0.969 319 S HN 0.753 nan 8.310 nan 0.000 0.471 320 D N 3.158 123.562 120.400 0.006 0.000 2.178 320 D HA -0.085 4.554 4.640 -0.003 0.000 0.202 320 D C 1.878 178.210 176.300 0.054 0.000 0.974 320 D CA 0.962 54.978 54.000 0.027 0.000 0.841 320 D CB -0.025 40.806 40.800 0.052 0.000 0.953 320 D HN 0.595 nan 8.370 nan 0.000 0.478 321 S N 0.533 116.260 115.700 0.045 0.000 2.356 321 S HA -0.179 4.290 4.470 -0.003 0.000 0.223 321 S C 1.800 176.463 174.600 0.106 0.000 1.032 321 S CA 1.211 59.456 58.200 0.076 0.000 1.005 321 S CB 0.010 63.238 63.200 0.048 0.000 0.867 321 S HN 0.201 nan 8.310 nan 0.000 0.449 322 E N 0.246 120.484 120.200 0.063 0.000 2.106 322 E HA -0.106 4.242 4.350 -0.003 0.000 0.192 322 E C 2.272 178.906 176.600 0.057 0.000 0.984 322 E CA 1.177 57.607 56.400 0.050 0.000 0.806 322 E CB -0.057 29.660 29.700 0.028 0.000 0.750 322 E HN 0.490 nan 8.360 nan 0.000 0.458 323 E N 0.310 120.547 120.200 0.061 0.000 2.110 323 E HA -0.181 4.168 4.350 -0.003 0.000 0.193 323 E C 1.839 178.511 176.600 0.121 0.000 0.988 323 E CA 0.612 57.051 56.400 0.065 0.000 0.804 323 E CB -0.299 29.421 29.700 0.033 0.000 0.745 323 E HN 0.220 nan 8.360 nan 0.000 0.458 324 F N 2.460 122.390 119.950 -0.033 0.000 2.095 324 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 324 F C 2.001 177.784 175.800 -0.029 0.000 1.104 324 F CA 1.467 59.432 58.000 -0.057 0.000 1.232 324 F CB -0.146 38.792 39.000 -0.103 0.000 0.987 324 F HN -0.099 nan 8.300 nan 0.000 0.475 325 K N 0.084 120.458 120.400 -0.043 0.000 2.074 325 K HA -0.216 4.102 4.320 -0.003 0.000 0.209 325 K C 2.165 178.713 176.600 -0.085 0.000 1.048 325 K CA 2.139 58.364 56.287 -0.102 0.000 0.926 325 K CB -0.499 31.989 32.500 -0.018 0.000 0.713 325 K HN 0.342 nan 8.250 nan 0.000 0.444 326 I N 0.790 121.343 120.570 -0.028 0.000 2.252 326 I HA -0.238 3.930 4.170 -0.003 0.000 0.245 326 I C 2.209 178.325 176.117 -0.002 0.000 1.102 326 I CA 1.196 62.493 61.300 -0.003 0.000 1.385 326 I CB -0.344 37.670 38.000 0.022 0.000 1.064 326 I HN 0.182 nan 8.210 nan 0.000 0.414 327 T N 0.474 115.024 114.554 -0.007 0.000 2.737 327 T HA -0.123 4.226 4.350 -0.003 0.000 0.265 327 T C 2.035 176.726 174.700 -0.014 0.000 1.038 327 T CA 1.080 63.200 62.100 0.033 0.000 1.144 327 T CB -0.191 68.734 68.868 0.095 0.000 0.866 327 T HN 0.268 nan 8.240 nan 0.000 0.434 328 R N 1.064 121.469 120.500 -0.160 0.000 2.091 328 R HA -0.087 4.251 4.340 -0.003 0.000 0.238 328 R C 2.684 178.957 176.300 -0.044 0.000 1.136 328 R CA 1.344 57.365 56.100 -0.132 0.000 0.959 328 R CB -0.382 29.736 30.300 -0.304 0.000 0.856 328 R HN 0.558 nan 8.270 nan 0.000 0.437 329 Q N 0.112 119.885 119.800 -0.045 0.000 2.096 329 Q HA -0.133 4.206 4.340 -0.003 0.000 0.204 329 Q C 2.223 178.233 176.000 0.018 0.000 0.982 329 Q CA 1.685 57.483 55.803 -0.009 0.000 0.850 329 Q CB -0.192 28.541 28.738 -0.009 0.000 0.901 329 Q HN 0.370 nan 8.270 nan 0.000 0.422 330 A N 0.728 123.564 122.820 0.027 0.000 1.902 330 A HA -0.197 4.121 4.320 -0.003 0.000 0.217 330 A C 2.062 179.695 177.584 0.082 0.000 1.181 330 A CA 1.430 53.497 52.037 0.050 0.000 0.623 330 A CB -0.509 18.527 19.000 0.060 0.000 0.818 330 A HN 0.296 nan 8.150 nan 0.000 0.443 331 M N -0.473 119.176 119.600 0.082 0.000 2.108 331 M HA -0.177 4.302 4.480 -0.003 0.000 0.261 331 M C 1.587 178.006 176.300 0.198 0.000 1.066 331 M CA 1.690 57.083 55.300 0.154 0.000 1.107 331 M CB -0.582 32.023 32.600 0.009 0.000 1.356 331 M HN 0.343 nan 8.290 nan 0.000 0.406 332 D N 0.693 121.153 120.400 0.100 0.000 2.104 332 D HA -0.138 4.500 4.640 -0.003 0.000 0.194 332 D C 1.891 178.219 176.300 0.048 0.000 0.994 332 D CA 1.474 55.515 54.000 0.069 0.000 0.830 332 D CB -0.344 40.478 40.800 0.037 0.000 0.959 332 D HN 0.366 nan 8.370 nan 0.000 0.452 333 I N 0.529 121.122 120.570 0.038 0.000 2.226 333 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 333 I C 2.383 178.497 176.117 -0.005 0.000 1.100 333 I CA 0.595 61.903 61.300 0.013 0.000 1.374 333 I CB -0.007 37.999 38.000 0.010 0.000 1.057 333 I HN -0.125 nan 8.210 nan 0.000 0.413 334 V N 0.311 120.238 119.914 0.020 0.000 2.667 334 V HA -0.002 4.117 4.120 -0.003 0.000 0.252 334 V C 1.631 177.638 176.094 -0.145 0.000 1.065 334 V CA 1.474 63.747 62.300 -0.044 0.000 1.083 334 V CB -0.795 31.038 31.823 0.017 0.000 0.692 334 V HN 0.732 nan 8.190 nan 0.000 0.468 335 G N -0.884 107.868 108.800 -0.079 0.000 2.148 335 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.157 335 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.157 335 G C -0.164 174.636 174.900 -0.166 0.000 1.012 335 G CA -0.600 44.421 45.100 -0.132 0.000 0.677 335 G HN 0.314 nan 8.290 nan 0.000 0.506 336 F N 2.949 122.850 119.950 -0.083 0.000 2.543 336 F HA 0.460 4.985 4.527 -0.003 0.000 0.375 336 F C 1.611 177.396 175.800 -0.024 0.000 1.075 336 F CA 0.468 58.429 58.000 -0.065 0.000 1.225 336 F CB 0.904 39.861 39.000 -0.072 0.000 1.099 336 F HN 0.295 nan 8.300 nan 0.000 0.561 337 S N 2.272 118.060 115.700 0.146 0.000 2.587 337 S HA -0.027 4.441 4.470 -0.003 0.000 0.260 337 S C 1.062 175.729 174.600 0.112 0.000 1.353 337 S CA -0.629 57.631 58.200 0.099 0.000 0.995 337 S CB 0.961 64.206 63.200 0.074 0.000 0.912 337 S HN 0.699 nan 8.310 nan 0.000 0.568 338 Q N 0.464 120.312 119.800 0.080 0.000 2.119 338 Q HA -0.013 4.325 4.340 -0.003 0.000 0.201 338 Q C 2.409 178.454 176.000 0.075 0.000 0.972 338 Q CA 1.925 57.774 55.803 0.078 0.000 0.847 338 Q CB -0.609 28.168 28.738 0.064 0.000 0.903 338 Q HN 0.823 nan 8.270 nan 0.000 0.433 339 E N -0.227 120.014 120.200 0.069 0.000 2.107 339 E HA -0.153 4.195 4.350 -0.003 0.000 0.191 339 E C 1.796 178.430 176.600 0.057 0.000 0.982 339 E CA 1.095 57.531 56.400 0.059 0.000 0.809 339 E CB -0.117 29.614 29.700 0.052 0.000 0.756 339 E HN 0.558 nan 8.360 nan 0.000 0.459 340 E N 0.196 120.456 120.200 0.100 0.000 2.038 340 E HA -0.243 4.105 4.350 -0.003 0.000 0.195 340 E C 2.483 179.104 176.600 0.034 0.000 1.000 340 E CA 1.516 58.010 56.400 0.157 0.000 0.803 340 E CB -0.162 29.757 29.700 0.365 0.000 0.750 340 E HN 0.417 nan 8.360 nan 0.000 0.448 341 Q N -0.038 119.756 119.800 -0.010 0.000 2.112 341 Q HA -0.211 4.127 4.340 -0.003 0.000 0.206 341 Q C 2.219 178.029 176.000 -0.317 0.000 0.987 341 Q CA 1.435 57.095 55.803 -0.238 0.000 0.858 341 Q CB -0.154 28.547 28.738 -0.061 0.000 0.905 341 Q HN 0.359 nan 8.270 nan 0.000 0.420 342 M N -0.072 119.505 119.600 -0.038 0.000 2.059 342 M HA -0.187 4.291 4.480 -0.003 0.000 0.259 342 M C 2.382 178.675 176.300 -0.011 0.000 1.072 342 M CA 1.321 56.663 55.300 0.071 0.000 1.117 342 M CB -0.126 32.532 32.600 0.097 0.000 1.320 342 M HN 0.102 nan 8.290 nan 0.000 0.408 343 S N 0.849 116.523 115.700 -0.043 0.000 2.374 343 S HA -0.180 4.288 4.470 -0.003 0.000 0.227 343 S C 1.708 176.243 174.600 -0.108 0.000 1.037 343 S CA 1.470 59.637 58.200 -0.056 0.000 1.024 343 S CB -0.600 62.554 63.200 -0.077 0.000 0.861 343 S HN 0.356 nan 8.310 nan 0.000 0.456 344 I N 0.465 120.892 120.570 -0.239 0.000 2.151 344 I HA -0.258 3.910 4.170 -0.003 0.000 0.243 344 I C 1.883 177.901 176.117 -0.165 0.000 1.080 344 I CA 1.683 62.805 61.300 -0.297 0.000 1.339 344 I CB -0.490 37.209 38.000 -0.502 0.000 1.039 344 I HN 0.278 nan 8.210 nan 0.000 0.409 345 F N 0.572 120.590 119.950 0.112 0.000 2.259 345 F HA -0.109 4.417 4.527 -0.003 0.000 0.298 345 F C 2.480 178.305 175.800 0.041 0.000 1.088 345 F CA 0.660 58.717 58.000 0.096 0.000 1.358 345 F CB -0.390 38.693 39.000 0.138 0.000 1.040 345 F HN -0.125 nan 8.300 nan 0.000 0.505 346 K N 0.764 121.252 120.400 0.145 0.000 2.103 346 K HA -0.172 4.146 4.320 -0.003 0.000 0.207 346 K C 1.906 178.484 176.600 -0.036 0.000 1.048 346 K CA 1.467 57.778 56.287 0.039 0.000 0.930 346 K CB -0.324 32.191 32.500 0.025 0.000 0.716 346 K HN 0.287 nan 8.250 nan 0.000 0.444 347 I N 0.851 121.471 120.570 0.083 0.000 2.202 347 I HA -0.278 3.891 4.170 -0.003 0.000 0.242 347 I C 2.064 178.326 176.117 0.241 0.000 1.091 347 I CA 0.793 62.242 61.300 0.249 0.000 1.368 347 I CB -0.170 37.984 38.000 0.256 0.000 1.058 347 I HN 0.109 nan 8.210 nan 0.000 0.410 348 I N 1.045 121.734 120.570 0.197 0.000 2.142 348 I HA -0.288 3.880 4.170 -0.003 0.000 0.240 348 I C 2.867 179.067 176.117 0.139 0.000 1.078 348 I CA 1.848 63.261 61.300 0.188 0.000 1.343 348 I CB -1.676 36.368 38.000 0.073 0.000 1.046 348 I HN 0.189 nan 8.210 nan 0.000 0.405 349 A N 0.950 123.778 122.820 0.014 0.000 1.908 349 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 349 A C 2.505 179.977 177.584 -0.187 0.000 1.181 349 A CA 2.088 54.039 52.037 -0.143 0.000 0.627 349 A CB -1.403 17.567 19.000 -0.050 0.000 0.818 349 A HN 0.456 nan 8.150 nan 0.000 0.445 350 G N -0.330 108.329 108.800 -0.235 0.000 2.408 350 G HA2 -0.146 3.812 3.960 -0.003 0.000 0.217 350 G HA3 -0.146 3.812 3.960 -0.003 0.000 0.217 350 G C 1.518 176.504 174.900 0.142 0.000 1.150 350 G CA 1.005 45.828 45.100 -0.462 0.000 0.776 350 G HN 0.475 nan 8.290 nan 0.000 0.542 351 I N 0.407 121.185 120.570 0.346 0.000 2.163 351 I HA -0.170 3.999 4.170 -0.003 0.000 0.243 351 I C 2.710 179.005 176.117 0.296 0.000 1.085 351 I CA 0.790 62.370 61.300 0.468 0.000 1.347 351 I CB -0.145 38.191 38.000 0.559 0.000 1.044 351 I HN 0.140 nan 8.210 nan 0.000 0.408 352 L N -0.461 120.786 121.223 0.041 0.000 2.046 352 L HA -0.260 4.078 4.340 -0.003 0.000 0.208 352 L C 2.733 179.526 176.870 -0.128 0.000 1.077 352 L CA 1.253 55.925 54.840 -0.280 0.000 0.747 352 L CB -1.069 40.394 42.059 -0.994 0.000 0.896 352 L HN 0.372 nan 8.230 nan 0.000 0.432 353 H N 0.125 119.227 119.070 0.054 0.000 2.321 353 H HA -0.117 4.437 4.556 -0.003 0.000 0.300 353 H C 2.443 177.808 175.328 0.061 0.000 1.087 353 H CA 1.358 57.467 56.048 0.103 0.000 1.319 353 H CB -0.416 29.373 29.762 0.045 0.000 1.379 353 H HN 0.282 nan 8.280 nan 0.000 0.501 354 L N -0.082 121.295 121.223 0.257 0.000 2.089 354 L HA -0.161 4.177 4.340 -0.003 0.000 0.213 354 L C 2.664 179.542 176.870 0.012 0.000 1.079 354 L CA 1.325 56.293 54.840 0.214 0.000 0.758 354 L CB -0.749 41.525 42.059 0.359 0.000 0.891 354 L HN 0.324 nan 8.230 nan 0.000 0.433 355 G N -0.975 107.668 108.800 -0.262 0.000 2.534 355 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.217 355 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.217 355 G C 1.262 175.867 174.900 -0.492 0.000 1.128 355 G CA 0.291 44.794 45.100 -0.996 0.000 0.784 355 G HN 0.319 nan 8.290 nan 0.000 0.542 356 N N 0.181 118.754 118.700 -0.211 0.000 2.463 356 N HA 0.112 4.850 4.740 -0.003 0.000 0.181 356 N C 0.743 176.180 175.510 -0.121 0.000 1.078 356 N CA -0.150 52.835 53.050 -0.109 0.000 0.902 356 N CB 0.091 38.580 38.487 0.004 0.000 0.970 356 N HN 0.283 nan 8.380 nan 0.000 0.451 357 I N 1.239 121.720 120.570 -0.149 0.000 2.668 357 I HA -0.085 4.083 4.170 -0.003 0.000 0.285 357 I C 0.835 176.731 176.117 -0.368 0.000 1.168 357 I CA 0.458 61.590 61.300 -0.280 0.000 1.424 357 I CB 0.332 38.118 38.000 -0.357 0.000 1.377 357 I HN -0.137 nan 8.210 nan 0.000 0.560 358 K N 7.870 128.064 120.400 -0.344 0.000 2.404 358 K HA 0.373 4.691 4.320 -0.003 0.000 0.257 358 K C -0.946 175.501 176.600 -0.256 0.000 1.026 358 K CA -0.626 55.523 56.287 -0.231 0.000 0.951 358 K CB 0.610 33.049 32.500 -0.101 0.000 1.203 358 K HN 0.220 nan 8.250 nan 0.000 0.446 359 F N 2.204 122.172 119.950 0.030 0.000 2.459 359 F HA 0.201 4.726 4.527 -0.003 0.000 0.346 359 F C 0.730 176.546 175.800 0.026 0.000 1.128 359 F CA 0.120 58.141 58.000 0.035 0.000 1.268 359 F CB 0.734 39.760 39.000 0.044 0.000 1.161 359 F HN 0.481 nan 8.300 nan 0.000 0.583 360 E N 0.071 120.396 120.200 0.208 0.000 2.433 360 E HA 0.273 4.622 4.350 -0.003 0.000 0.273 360 E C -1.145 175.515 176.600 0.099 0.000 0.950 360 E CA -1.281 55.192 56.400 0.121 0.000 0.796 360 E CB 1.783 31.526 29.700 0.071 0.000 1.330 360 E HN 0.352 nan 8.360 nan 0.000 0.455 361 K N 0.635 121.068 120.400 0.055 0.000 2.412 361 K HA 0.199 4.517 4.320 -0.003 0.000 0.281 361 K C 0.174 176.790 176.600 0.027 0.000 1.027 361 K CA 0.122 56.422 56.287 0.023 0.000 0.989 361 K CB 0.544 33.048 32.500 0.007 0.000 0.935 361 K HN 0.644 nan 8.250 nan 0.000 0.475 362 G N 1.736 110.544 108.800 0.013 0.000 2.582 362 G HA2 0.261 4.220 3.960 -0.003 0.000 0.232 362 G HA3 0.261 4.220 3.960 -0.003 0.000 0.232 362 G C 0.788 175.693 174.900 0.009 0.000 1.458 362 G CA 0.353 45.469 45.100 0.027 0.000 1.062 362 G HN 0.691 nan 8.290 nan 0.000 0.566 363 A N -0.974 121.857 122.820 0.018 0.000 1.898 363 A HA 0.295 4.613 4.320 -0.003 0.000 0.216 363 A C 1.768 179.349 177.584 -0.004 0.000 1.181 363 A CA 2.010 54.053 52.037 0.011 0.000 0.620 363 A CB -0.990 18.022 19.000 0.020 0.000 0.819 363 A HN 0.997 nan 8.150 nan 0.000 0.442 364 G N -2.568 106.221 108.800 -0.018 0.000 2.630 364 G HA2 0.418 4.376 3.960 -0.003 0.000 0.223 364 G HA3 0.418 4.376 3.960 -0.003 0.000 0.223 364 G C 0.873 175.726 174.900 -0.078 0.000 1.434 364 G CA 0.737 45.812 45.100 -0.042 0.000 1.057 364 G HN 0.429 nan 8.290 nan 0.000 0.570 365 E N -0.945 119.192 120.200 -0.105 0.000 2.285 365 E HA 0.270 4.618 4.350 -0.003 0.000 0.194 365 E C 1.465 177.936 176.600 -0.216 0.000 0.997 365 E CA 0.566 56.893 56.400 -0.120 0.000 0.845 365 E CB -0.580 29.067 29.700 -0.088 0.000 0.782 365 E HN 0.850 nan 8.360 nan 0.000 0.491 366 G N -0.146 108.393 108.800 -0.435 0.000 2.527 366 G HA2 0.494 4.452 3.960 -0.003 0.000 0.248 366 G HA3 0.494 4.452 3.960 -0.003 0.000 0.248 366 G C 0.386 175.008 174.900 -0.462 0.000 1.231 366 G CA 0.137 44.700 45.100 -0.894 0.000 0.838 366 G HN 0.769 nan 8.290 nan 0.000 0.570 367 A N 0.081 122.790 122.820 -0.185 0.000 2.332 367 A HA 0.675 4.994 4.320 -0.003 0.000 0.258 367 A C 0.480 178.206 177.584 0.235 0.000 1.087 367 A CA 0.170 52.244 52.037 0.061 0.000 0.802 367 A CB 0.734 19.774 19.000 0.068 0.000 1.042 367 A HN 1.942 nan 8.150 nan 0.000 0.489 368 V N -1.190 118.853 119.914 0.214 0.000 3.102 368 V HA 0.813 4.931 4.120 -0.003 0.000 0.312 368 V C -1.001 175.214 176.094 0.203 0.000 1.135 368 V CA -1.004 61.422 62.300 0.209 0.000 1.022 368 V CB 1.704 33.609 31.823 0.137 0.000 1.056 368 V HN 0.800 nan 8.190 nan 0.000 0.436 369 L N 2.156 123.464 121.223 0.142 0.000 2.318 369 L HA 0.590 4.929 4.340 -0.003 0.000 0.277 369 L C 0.806 177.695 176.870 0.032 0.000 1.008 369 L CA 0.200 55.077 54.840 0.061 0.000 0.846 369 L CB 1.214 43.292 42.059 0.032 0.000 1.220 369 L HN 0.850 nan 8.230 nan 0.000 0.423 370 K N 1.213 121.623 120.400 0.017 0.000 2.166 370 K HA 0.089 4.408 4.320 -0.003 0.000 0.201 370 K C -0.021 176.574 176.600 -0.009 0.000 1.052 370 K CA 0.424 56.717 56.287 0.009 0.000 0.969 370 K CB 0.296 32.803 32.500 0.012 0.000 0.761 370 K HN 0.456 nan 8.250 nan 0.000 0.459 371 D N 1.189 121.573 120.400 -0.027 0.000 2.349 371 D HA 0.116 4.754 4.640 -0.003 0.000 0.232 371 D C -0.357 175.913 176.300 -0.050 0.000 1.071 371 D CA -0.155 53.823 54.000 -0.036 0.000 0.832 371 D CB 1.192 41.967 40.800 -0.041 0.000 1.086 371 D HN -0.135 nan 8.370 nan 0.000 0.504 372 K N 2.039 122.416 120.400 -0.038 0.000 2.397 372 K HA 0.096 4.414 4.320 -0.003 0.000 0.202 372 K C 1.349 177.922 176.600 -0.045 0.000 1.022 372 K CA -0.049 56.213 56.287 -0.041 0.000 1.141 372 K CB 0.578 33.064 32.500 -0.025 0.000 0.857 372 K HN 0.371 nan 8.250 nan 0.000 0.514 373 T N 1.238 115.765 114.554 -0.044 0.000 2.622 373 T HA -0.238 4.110 4.350 -0.003 0.000 0.266 373 T C 2.099 176.760 174.700 -0.065 0.000 1.047 373 T CA 1.745 63.820 62.100 -0.042 0.000 1.159 373 T CB -0.241 68.610 68.868 -0.029 0.000 0.863 373 T HN 0.344 nan 8.240 nan 0.000 0.422 374 A N 1.306 124.098 122.820 -0.047 0.000 1.883 374 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 374 A C 2.322 179.883 177.584 -0.038 0.000 1.186 374 A CA 1.743 53.769 52.037 -0.019 0.000 0.624 374 A CB -1.009 17.997 19.000 0.010 0.000 0.822 374 A HN 0.421 nan 8.150 nan 0.000 0.444 375 L N 0.421 121.621 121.223 -0.039 0.000 1.990 375 L HA -0.243 4.095 4.340 -0.003 0.000 0.213 375 L C 1.975 178.827 176.870 -0.031 0.000 1.072 375 L CA 2.564 57.399 54.840 -0.009 0.000 0.755 375 L CB -0.638 41.412 42.059 -0.015 0.000 0.889 375 L HN 0.374 nan 8.230 nan 0.000 0.432 376 N N 0.118 118.776 118.700 -0.070 0.000 2.142 376 N HA -0.129 4.610 4.740 -0.003 0.000 0.186 376 N C 1.846 177.238 175.510 -0.197 0.000 1.023 376 N CA 1.594 54.586 53.050 -0.096 0.000 0.852 376 N CB -0.633 37.810 38.487 -0.073 0.000 0.998 376 N HN 0.554 nan 8.380 nan 0.000 0.424 377 A N 1.241 123.869 122.820 -0.321 0.000 1.883 377 A HA -0.029 4.290 4.320 -0.003 0.000 0.217 377 A C 2.406 179.666 177.584 -0.540 0.000 1.186 377 A CA 2.161 53.783 52.037 -0.692 0.000 0.624 377 A CB -1.013 17.374 19.000 -1.020 0.000 0.822 377 A HN 0.319 nan 8.150 nan 0.000 0.444 378 A N -0.528 122.143 122.820 -0.249 0.000 1.883 378 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 378 A C 2.459 180.078 177.584 0.059 0.000 1.186 378 A CA 2.326 54.363 52.037 -0.000 0.000 0.624 378 A CB -0.948 18.235 19.000 0.305 0.000 0.822 378 A HN 0.484 nan 8.150 nan 0.000 0.444 379 S N -0.684 115.041 115.700 0.040 0.000 2.383 379 S HA -0.109 4.359 4.470 -0.003 0.000 0.227 379 S C 2.042 176.627 174.600 -0.025 0.000 1.026 379 S CA 1.609 59.834 58.200 0.042 0.000 0.981 379 S CB -0.540 62.650 63.200 -0.018 0.000 0.818 379 S HN 0.705 nan 8.310 nan 0.000 0.472 380 T N 2.538 117.028 114.554 -0.106 0.000 2.652 380 T HA -0.121 4.227 4.350 -0.003 0.000 0.267 380 T C 2.163 176.804 174.700 -0.097 0.000 1.039 380 T CA 1.777 63.809 62.100 -0.114 0.000 1.153 380 T CB -0.628 68.124 68.868 -0.193 0.000 0.863 380 T HN 0.454 nan 8.240 nan 0.000 0.428 381 V N -1.079 118.732 119.914 -0.171 0.000 2.667 381 V HA 0.023 4.141 4.120 -0.003 0.000 0.252 381 V C 2.014 178.038 176.094 -0.116 0.000 1.065 381 V CA 1.369 63.578 62.300 -0.152 0.000 1.083 381 V CB -1.157 30.553 31.823 -0.188 0.000 0.692 381 V HN 0.278 nan 8.190 nan 0.000 0.468 382 F N 2.309 122.270 119.950 0.019 0.000 2.512 382 F HA 0.500 5.026 4.527 -0.003 0.000 0.296 382 F C 2.083 177.841 175.800 -0.070 0.000 1.110 382 F CA 0.467 58.479 58.000 0.020 0.000 1.446 382 F CB -0.756 38.269 39.000 0.042 0.000 1.092 382 F HN 0.423 nan 8.300 nan 0.000 0.554 383 G N 1.192 110.035 108.800 0.072 0.000 2.256 383 G HA2 -0.080 3.879 3.960 -0.003 0.000 0.272 383 G HA3 -0.080 3.879 3.960 -0.003 0.000 0.272 383 G C -0.165 174.678 174.900 -0.096 0.000 1.076 383 G CA 0.157 45.249 45.100 -0.014 0.000 0.882 383 G HN 0.601 nan 8.290 nan 0.000 0.497 384 V N -3.233 116.595 119.914 -0.143 0.000 3.126 384 V HA 0.827 4.945 4.120 -0.003 0.000 0.314 384 V C 0.275 176.264 176.094 -0.175 0.000 1.138 384 V CA -1.648 60.492 62.300 -0.268 0.000 1.034 384 V CB 2.125 33.573 31.823 -0.625 0.000 1.075 384 V HN 0.308 nan 8.190 nan 0.000 0.442 385 N N 2.879 121.475 118.700 -0.173 0.000 2.430 385 N HA 0.359 5.098 4.740 -0.003 0.000 0.265 385 N C -1.561 173.895 175.510 -0.089 0.000 1.100 385 N CA -1.794 51.192 53.050 -0.107 0.000 0.961 385 N CB 1.827 40.260 38.487 -0.090 0.000 1.075 385 N HN 0.598 nan 8.380 nan 0.000 0.478 386 P HA -0.058 nan 4.420 nan 0.000 0.218 386 P C 0.945 178.235 177.300 -0.016 0.000 1.149 386 P CA 0.945 64.026 63.100 -0.031 0.000 0.817 386 P CB 0.442 32.127 31.700 -0.026 0.000 0.785 387 S N -0.125 115.562 115.700 -0.022 0.000 2.371 387 S HA -0.061 4.407 4.470 -0.003 0.000 0.224 387 S C 2.143 176.734 174.600 -0.014 0.000 1.029 387 S CA 0.979 59.171 58.200 -0.013 0.000 0.978 387 S CB -1.101 62.089 63.200 -0.017 0.000 0.833 387 S HN -0.026 nan 8.310 nan 0.000 0.466 388 V N 2.010 121.905 119.914 -0.031 0.000 2.295 388 V HA -0.141 3.977 4.120 -0.003 0.000 0.246 388 V C 2.272 178.356 176.094 -0.017 0.000 1.049 388 V CA 1.592 63.871 62.300 -0.035 0.000 1.024 388 V CB -0.650 31.135 31.823 -0.063 0.000 0.648 388 V HN 0.370 nan 8.190 nan 0.000 0.447 389 L N 0.308 121.519 121.223 -0.020 0.000 2.017 389 L HA -0.161 4.177 4.340 -0.003 0.000 0.208 389 L C 2.411 179.329 176.870 0.080 0.000 1.073 389 L CA 2.283 57.141 54.840 0.030 0.000 0.745 389 L CB -0.847 41.228 42.059 0.027 0.000 0.894 389 L HN 0.439 nan 8.230 nan 0.000 0.432 390 E N -0.429 119.811 120.200 0.068 0.000 2.070 390 E HA -0.306 4.042 4.350 -0.003 0.000 0.197 390 E C 2.219 178.870 176.600 0.085 0.000 1.004 390 E CA 1.764 58.223 56.400 0.098 0.000 0.805 390 E CB -0.069 29.669 29.700 0.063 0.000 0.744 390 E HN 0.499 nan 8.360 nan 0.000 0.451 391 K N -0.371 120.052 120.400 0.038 0.000 2.097 391 K HA -0.104 4.214 4.320 -0.003 0.000 0.206 391 K C 2.032 178.644 176.600 0.020 0.000 1.049 391 K CA 0.973 57.266 56.287 0.010 0.000 0.933 391 K CB -0.091 32.403 32.500 -0.011 0.000 0.717 391 K HN 0.134 nan 8.250 nan 0.000 0.442 392 A N 0.807 123.650 122.820 0.038 0.000 2.015 392 A HA -0.088 4.231 4.320 -0.003 0.000 0.219 392 A C 1.954 179.575 177.584 0.061 0.000 1.163 392 A CA 1.095 53.161 52.037 0.047 0.000 0.646 392 A CB -0.339 18.695 19.000 0.057 0.000 0.806 392 A HN 0.155 nan 8.150 nan 0.000 0.448 393 L N -1.888 119.390 121.223 0.091 0.000 2.102 393 L HA 0.009 4.348 4.340 -0.003 0.000 0.202 393 L C 2.691 179.561 176.870 0.000 0.000 1.076 393 L CA 1.197 56.094 54.840 0.095 0.000 0.761 393 L CB -0.255 41.959 42.059 0.260 0.000 0.921 393 L HN 0.354 nan 8.230 nan 0.000 0.444 394 M N -1.503 118.119 119.600 0.037 0.000 2.516 394 M HA 0.050 4.529 4.480 -0.003 0.000 0.259 394 M C 0.052 176.374 176.300 0.036 0.000 1.146 394 M CA 0.809 56.124 55.300 0.026 0.000 1.122 394 M CB 0.629 33.298 32.600 0.115 0.000 1.341 394 M HN 0.059 nan 8.290 nan 0.000 0.478 395 E N 1.184 121.372 120.200 -0.019 0.000 4.052 395 E HA 0.234 4.582 4.350 -0.003 0.000 0.219 395 E C -2.474 174.117 176.600 -0.016 0.000 1.166 395 E CA -1.511 54.859 56.400 -0.050 0.000 1.338 395 E CB 0.783 30.394 29.700 -0.148 0.000 1.212 395 E HN 0.137 nan 8.360 nan 0.000 0.432 396 P HA 0.109 nan 4.420 nan 0.000 0.275 396 P C -0.377 176.931 177.300 0.013 0.000 1.228 396 P CA -0.259 62.849 63.100 0.014 0.000 0.786 396 P CB 0.979 32.692 31.700 0.021 0.000 0.927 397 R N 2.398 122.907 120.500 0.015 0.000 2.349 397 R HA 0.602 4.940 4.340 -0.003 0.000 0.299 397 R C 0.525 176.840 176.300 0.024 0.000 1.027 397 R CA -0.624 55.485 56.100 0.016 0.000 0.958 397 R CB 0.549 30.857 30.300 0.012 0.000 1.047 397 R HN 0.552 nan 8.270 nan 0.000 0.468 398 I N -1.132 119.452 120.570 0.023 0.000 3.108 398 I HA 0.473 4.641 4.170 -0.003 0.000 0.312 398 I C -0.735 175.395 176.117 0.022 0.000 1.095 398 I CA -1.393 59.923 61.300 0.027 0.000 1.000 398 I CB 1.534 39.550 38.000 0.027 0.000 1.229 398 I HN 0.343 nan 8.210 nan 0.000 0.454 399 L N 2.642 123.879 121.223 0.022 0.000 2.349 399 L HA 0.571 4.910 4.340 -0.003 0.000 0.275 399 L C 0.193 177.070 176.870 0.011 0.000 1.115 399 L CA -0.489 54.361 54.840 0.015 0.000 0.820 399 L CB 1.351 43.418 42.059 0.014 0.000 1.135 399 L HN 0.827 nan 8.230 nan 0.000 0.445 400 A N 2.760 125.584 122.820 0.008 0.000 2.431 400 A HA 0.639 4.957 4.320 -0.003 0.000 0.318 400 A C 0.593 178.179 177.584 0.002 0.000 1.330 400 A CA 0.201 52.241 52.037 0.004 0.000 0.804 400 A CB 0.723 19.726 19.000 0.004 0.000 1.135 400 A HN 1.006 nan 8.150 nan 0.000 0.483 401 G N 2.596 111.396 108.800 0.000 0.000 2.675 401 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.312 401 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.312 401 G C 0.922 175.822 174.900 0.001 0.000 1.186 401 G CA 0.867 45.966 45.100 -0.001 0.000 0.965 401 G HN 0.808 nan 8.290 nan 0.000 0.548 402 R N 0.838 121.339 120.500 0.002 0.000 2.404 402 R HA 0.253 4.591 4.340 -0.003 0.000 0.237 402 R C 0.145 176.448 176.300 0.005 0.000 0.907 402 R CA 0.081 56.183 56.100 0.003 0.000 1.063 402 R CB 0.364 30.665 30.300 0.002 0.000 1.134 402 R HN 0.470 nan 8.270 nan 0.000 0.529 403 D N 0.878 121.280 120.400 0.005 0.000 2.362 403 D HA 0.066 4.704 4.640 -0.003 0.000 0.242 403 D C -0.966 175.338 176.300 0.007 0.000 1.132 403 D CA -0.164 53.839 54.000 0.005 0.000 0.907 403 D CB 1.016 41.819 40.800 0.004 0.000 1.195 403 D HN -0.169 nan 8.370 nan 0.000 0.429 404 L N 3.663 124.891 121.223 0.008 0.000 2.276 404 L HA 0.427 4.766 4.340 -0.003 0.000 0.286 404 L C -1.373 175.502 176.870 0.008 0.000 1.024 404 L CA -0.509 54.336 54.840 0.009 0.000 0.826 404 L CB 1.312 43.377 42.059 0.009 0.000 1.211 404 L HN 0.141 nan 8.230 nan 0.000 0.422 405 V N 5.062 124.982 119.914 0.010 0.000 2.444 405 V HA 0.687 4.806 4.120 -0.003 0.000 0.294 405 V C 0.331 176.432 176.094 0.011 0.000 1.022 405 V CA -0.682 61.624 62.300 0.010 0.000 0.850 405 V CB 1.474 33.303 31.823 0.011 0.000 0.992 405 V HN 0.912 nan 8.190 nan 0.000 0.426 406 A N 5.065 127.890 122.820 0.007 0.000 2.404 406 A HA 0.523 4.841 4.320 -0.003 0.000 0.273 406 A C 0.327 177.920 177.584 0.015 0.000 1.144 406 A CA -0.350 51.689 52.037 0.003 0.000 0.806 406 A CB 0.140 19.132 19.000 -0.014 0.000 1.080 406 A HN 0.748 nan 8.150 nan 0.000 0.509 407 Q N 0.875 120.689 119.800 0.023 0.000 2.443 407 Q HA 0.173 4.512 4.340 -0.003 0.000 0.232 407 Q C -0.423 175.630 176.000 0.088 0.000 1.026 407 Q CA 0.357 56.187 55.803 0.046 0.000 0.924 407 Q CB 0.672 29.432 28.738 0.036 0.000 1.256 407 Q HN 0.858 nan 8.270 nan 0.000 0.519 408 H N 0.514 119.577 119.070 -0.011 0.000 2.953 408 H HA 0.373 4.927 4.556 -0.003 0.000 0.290 408 H C -0.656 174.656 175.328 -0.027 0.000 1.113 408 H CA -0.377 55.663 56.048 -0.014 0.000 1.454 408 H CB 0.220 29.980 29.762 -0.004 0.000 1.525 408 H HN 0.382 nan 8.280 nan 0.000 0.505 409 L N 3.516 124.836 121.223 0.160 0.000 2.439 409 L HA 0.073 4.412 4.340 -0.003 0.000 0.269 409 L C 0.777 177.607 176.870 -0.066 0.000 1.179 409 L CA -0.590 54.253 54.840 0.005 0.000 0.828 409 L CB 0.361 42.393 42.059 -0.044 0.000 1.106 409 L HN 0.726 nan 8.230 nan 0.000 0.467 410 N N 1.415 120.058 118.700 -0.094 0.000 2.322 410 N HA 0.061 4.799 4.740 -0.003 0.000 0.270 410 N C 0.787 176.233 175.510 -0.106 0.000 1.286 410 N CA -0.691 52.298 53.050 -0.101 0.000 0.948 410 N CB 0.186 38.629 38.487 -0.073 0.000 1.164 410 N HN 0.270 nan 8.380 nan 0.000 0.551 411 V N -0.277 119.605 119.914 -0.052 0.000 2.252 411 V HA -0.266 3.853 4.120 -0.003 0.000 0.249 411 V C 2.485 178.553 176.094 -0.043 0.000 1.056 411 V CA 2.441 64.736 62.300 -0.008 0.000 1.022 411 V CB -1.006 30.857 31.823 0.067 0.000 0.641 411 V HN 0.833 nan 8.190 nan 0.000 0.445 412 E N -0.077 120.108 120.200 -0.025 0.000 2.047 412 E HA -0.234 4.114 4.350 -0.003 0.000 0.191 412 E C 2.304 178.877 176.600 -0.045 0.000 0.987 412 E CA 1.303 57.696 56.400 -0.011 0.000 0.799 412 E CB -0.039 29.660 29.700 -0.002 0.000 0.752 412 E HN 0.573 nan 8.360 nan 0.000 0.449 413 K N 0.057 120.413 120.400 -0.074 0.000 2.097 413 K HA -0.045 4.273 4.320 -0.003 0.000 0.205 413 K C 2.356 178.861 176.600 -0.159 0.000 1.050 413 K CA 1.208 57.445 56.287 -0.083 0.000 0.938 413 K CB 0.012 32.474 32.500 -0.064 0.000 0.718 413 K HN 0.004 nan 8.250 nan 0.000 0.442 414 S N 0.801 116.315 115.700 -0.310 0.000 2.356 414 S HA -0.160 4.308 4.470 -0.003 0.000 0.223 414 S C 2.094 176.341 174.600 -0.589 0.000 1.032 414 S CA 1.526 59.327 58.200 -0.665 0.000 1.005 414 S CB -0.256 62.151 63.200 -1.321 0.000 0.867 414 S HN 0.329 nan 8.310 nan 0.000 0.449 415 S N 1.249 116.765 115.700 -0.307 0.000 2.368 415 S HA -0.095 4.373 4.470 -0.003 0.000 0.225 415 S C 2.068 176.736 174.600 0.113 0.000 1.030 415 S CA 1.593 59.870 58.200 0.130 0.000 0.999 415 S CB -0.480 62.847 63.200 0.212 0.000 0.844 415 S HN 0.443 nan 8.310 nan 0.000 0.459 416 S N 0.659 116.380 115.700 0.035 0.000 2.368 416 S HA -0.089 4.379 4.470 -0.003 0.000 0.225 416 S C 2.134 176.761 174.600 0.045 0.000 1.030 416 S CA 1.374 59.601 58.200 0.044 0.000 0.999 416 S CB -0.673 62.537 63.200 0.016 0.000 0.844 416 S HN 0.653 nan 8.310 nan 0.000 0.459 417 S N 1.420 117.125 115.700 0.009 0.000 2.356 417 S HA -0.130 4.338 4.470 -0.003 0.000 0.223 417 S C 2.151 176.798 174.600 0.079 0.000 1.032 417 S CA 0.999 59.213 58.200 0.022 0.000 1.005 417 S CB -0.360 62.831 63.200 -0.016 0.000 0.867 417 S HN 0.395 nan 8.310 nan 0.000 0.449 418 R N 1.151 121.734 120.500 0.139 0.000 2.096 418 R HA -0.151 4.187 4.340 -0.003 0.000 0.240 418 R C 1.444 177.874 176.300 0.217 0.000 1.139 418 R CA 2.359 58.604 56.100 0.242 0.000 0.952 418 R CB -1.290 29.264 30.300 0.425 0.000 0.854 418 R HN 0.403 nan 8.270 nan 0.000 0.436 419 D N 0.256 120.779 120.400 0.205 0.000 2.117 419 D HA -0.096 4.543 4.640 -0.003 0.000 0.197 419 D C 1.807 178.165 176.300 0.096 0.000 0.987 419 D CA 1.645 55.748 54.000 0.172 0.000 0.829 419 D CB -0.361 40.524 40.800 0.141 0.000 0.961 419 D HN 0.382 nan 8.370 nan 0.000 0.460 420 A N 0.781 123.644 122.820 0.073 0.000 1.908 420 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 420 A C 2.146 179.746 177.584 0.027 0.000 1.181 420 A CA 1.303 53.364 52.037 0.040 0.000 0.627 420 A CB -0.761 18.255 19.000 0.027 0.000 0.818 420 A HN 0.278 nan 8.150 nan 0.000 0.445 421 L N -0.053 121.190 121.223 0.033 0.000 2.017 421 L HA -0.102 4.237 4.340 -0.003 0.000 0.208 421 L C 2.345 179.203 176.870 -0.021 0.000 1.073 421 L CA 2.058 56.882 54.840 -0.026 0.000 0.745 421 L CB -0.819 41.219 42.059 -0.036 0.000 0.894 421 L HN 0.136 nan 8.230 nan 0.000 0.432 422 V N 0.272 120.228 119.914 0.071 0.000 2.252 422 V HA -0.376 3.742 4.120 -0.003 0.000 0.249 422 V C 2.683 178.842 176.094 0.108 0.000 1.056 422 V CA 2.470 64.850 62.300 0.132 0.000 1.022 422 V CB -0.719 31.224 31.823 0.200 0.000 0.641 422 V HN 0.511 nan 8.190 nan 0.000 0.445 423 K N -0.074 120.363 120.400 0.062 0.000 2.103 423 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 423 K C 2.259 178.901 176.600 0.070 0.000 1.048 423 K CA 1.507 57.835 56.287 0.069 0.000 0.930 423 K CB -0.420 32.104 32.500 0.040 0.000 0.716 423 K HN 0.509 nan 8.250 nan 0.000 0.444 424 A N 1.458 124.284 122.820 0.010 0.000 1.873 424 A HA -0.114 4.205 4.320 -0.003 0.000 0.215 424 A C 2.151 179.679 177.584 -0.093 0.000 1.186 424 A CA 1.099 53.097 52.037 -0.065 0.000 0.616 424 A CB -0.633 18.298 19.000 -0.116 0.000 0.823 424 A HN 0.139 nan 8.150 nan 0.000 0.442 425 L N -2.228 118.966 121.223 -0.048 0.000 2.013 425 L HA -0.258 4.080 4.340 -0.003 0.000 0.212 425 L C 2.610 179.521 176.870 0.068 0.000 1.073 425 L CA 2.196 57.029 54.840 -0.011 0.000 0.753 425 L CB -0.600 41.486 42.059 0.045 0.000 0.890 425 L HN 0.600 nan 8.230 nan 0.000 0.432 426 Y N 0.152 120.473 120.300 0.035 0.000 2.220 426 Y HA -0.097 4.451 4.550 -0.003 0.000 0.291 426 Y C 2.328 178.238 175.900 0.017 0.000 1.129 426 Y CA 1.448 59.586 58.100 0.064 0.000 1.161 426 Y CB -0.405 38.121 38.460 0.110 0.000 0.997 426 Y HN 0.074 nan 8.280 nan 0.000 0.522 427 G N -0.171 108.707 108.800 0.130 0.000 2.408 427 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.217 427 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.217 427 G C 1.710 176.609 174.900 -0.000 0.000 1.150 427 G CA 0.634 45.766 45.100 0.053 0.000 0.776 427 G HN 0.317 nan 8.290 nan 0.000 0.542 428 R N -0.721 119.737 120.500 -0.070 0.000 2.090 428 R HA 0.083 4.421 4.340 -0.003 0.000 0.228 428 R C 2.427 178.678 176.300 -0.082 0.000 1.110 428 R CA 0.805 56.836 56.100 -0.114 0.000 0.973 428 R CB -0.458 29.686 30.300 -0.260 0.000 0.869 428 R HN 0.353 nan 8.270 nan 0.000 0.440 429 L N 0.392 121.545 121.223 -0.116 0.000 2.042 429 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 429 L C 1.951 178.733 176.870 -0.146 0.000 1.076 429 L CA 1.669 56.430 54.840 -0.132 0.000 0.749 429 L CB -0.593 41.337 42.059 -0.215 0.000 0.893 429 L HN 0.038 nan 8.230 nan 0.000 0.432 430 F N -0.381 119.339 119.950 -0.383 0.000 2.102 430 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 430 F C 2.139 177.773 175.800 -0.277 0.000 1.105 430 F CA 1.808 59.557 58.000 -0.419 0.000 1.239 430 F CB -0.302 38.441 39.000 -0.429 0.000 0.991 430 F HN 0.045 nan 8.300 nan 0.000 0.474 431 L N -1.459 119.708 121.223 -0.093 0.000 2.079 431 L HA -0.246 4.092 4.340 -0.003 0.000 0.210 431 L C 2.305 179.087 176.870 -0.147 0.000 1.081 431 L CA 1.739 56.501 54.840 -0.130 0.000 0.752 431 L CB -0.956 41.087 42.059 -0.027 0.000 0.896 431 L HN 0.438 nan 8.230 nan 0.000 0.433 432 W N 0.799 121.944 121.300 -0.258 0.000 2.381 432 W HA -0.138 4.520 4.660 -0.003 0.000 0.301 432 W C 2.245 178.633 176.519 -0.218 0.000 1.205 432 W CA 1.107 58.327 57.345 -0.208 0.000 1.285 432 W CB -0.183 29.175 29.460 -0.171 0.000 1.133 432 W HN -0.068 nan 8.180 nan 0.000 0.521 433 L N -0.099 120.946 121.223 -0.296 0.000 1.990 433 L HA -0.311 4.027 4.340 -0.003 0.000 0.213 433 L C 2.307 178.897 176.870 -0.467 0.000 1.072 433 L CA 1.744 56.302 54.840 -0.469 0.000 0.755 433 L CB -1.468 40.190 42.059 -0.668 0.000 0.889 433 L HN -0.130 nan 8.230 nan 0.000 0.432 434 V N -0.103 119.477 119.914 -0.557 0.000 2.343 434 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 434 V C 2.546 178.424 176.094 -0.360 0.000 1.051 434 V CA 2.077 64.099 62.300 -0.463 0.000 1.036 434 V CB -0.611 30.917 31.823 -0.492 0.000 0.654 434 V HN 0.451 nan 8.190 nan 0.000 0.451 435 K N 0.048 120.234 120.400 -0.357 0.000 2.032 435 K HA -0.229 4.089 4.320 -0.003 0.000 0.209 435 K C 2.328 178.685 176.600 -0.405 0.000 1.048 435 K CA 1.495 57.589 56.287 -0.321 0.000 0.927 435 K CB -0.111 32.229 32.500 -0.266 0.000 0.712 435 K HN 0.238 nan 8.250 nan 0.000 0.441 436 K N 0.695 120.734 120.400 -0.601 0.000 2.026 436 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 436 K C 2.212 178.479 176.600 -0.555 0.000 1.048 436 K CA 1.473 57.336 56.287 -0.707 0.000 0.929 436 K CB -0.398 31.442 32.500 -1.100 0.000 0.713 436 K HN 0.270 nan 8.250 nan 0.000 0.439 437 I N 1.863 122.178 120.570 -0.424 0.000 2.127 437 I HA -0.335 3.833 4.170 -0.003 0.000 0.241 437 I C 2.017 177.977 176.117 -0.261 0.000 1.075 437 I CA 1.214 62.336 61.300 -0.297 0.000 1.334 437 I CB -0.363 37.524 38.000 -0.188 0.000 1.040 437 I HN 0.164 nan 8.210 nan 0.000 0.405 438 N N 0.732 119.281 118.700 -0.251 0.000 2.104 438 N HA -0.229 4.509 4.740 -0.003 0.000 0.190 438 N C 1.633 177.024 175.510 -0.198 0.000 1.024 438 N CA 1.231 54.158 53.050 -0.205 0.000 0.853 438 N CB -0.754 37.619 38.487 -0.190 0.000 1.008 438 N HN 0.427 nan 8.380 nan 0.000 0.424 439 N N 1.060 119.622 118.700 -0.229 0.000 2.104 439 N HA -0.118 4.620 4.740 -0.003 0.000 0.190 439 N C 1.542 176.936 175.510 -0.193 0.000 1.024 439 N CA 1.062 53.991 53.050 -0.202 0.000 0.853 439 N CB 0.048 38.404 38.487 -0.218 0.000 1.008 439 N HN -0.026 nan 8.380 nan 0.000 0.424 440 V N 1.768 121.543 119.914 -0.232 0.000 2.392 440 V HA -0.181 3.937 4.120 -0.003 0.000 0.249 440 V C 2.228 178.227 176.094 -0.158 0.000 1.059 440 V CA 1.178 63.356 62.300 -0.204 0.000 1.051 440 V CB -0.341 31.336 31.823 -0.244 0.000 0.658 440 V HN 0.341 nan 8.190 nan 0.000 0.455 441 L N -1.027 120.103 121.223 -0.155 0.000 2.591 441 L HA 0.091 4.430 4.340 -0.003 0.000 0.228 441 L C 1.205 178.003 176.870 -0.120 0.000 1.133 441 L CA 0.096 54.857 54.840 -0.131 0.000 0.880 441 L CB -0.090 41.890 42.059 -0.132 0.000 1.033 441 L HN 0.343 nan 8.230 nan 0.000 0.450 442 C N 1.568 120.796 119.300 -0.120 0.000 2.225 442 C HA 0.225 4.683 4.460 -0.003 0.000 0.437 442 C C 1.463 176.399 174.990 -0.090 0.000 1.039 442 C CA -0.395 58.560 59.018 -0.104 0.000 1.406 442 C CB -0.760 26.915 27.740 -0.108 0.000 1.548 442 C HN 0.411 nan 8.230 nan 0.000 0.515 443 Q N 1.226 120.977 119.800 -0.081 0.000 2.280 443 Q HA 0.343 4.681 4.340 -0.003 0.000 0.228 443 Q C 0.069 176.036 176.000 -0.056 0.000 0.857 443 Q CA 0.627 56.388 55.803 -0.071 0.000 0.939 443 Q CB 0.902 29.596 28.738 -0.073 0.000 1.114 443 Q HN 0.729 nan 8.270 nan 0.000 0.514 444 E N 0.365 120.534 120.200 -0.052 0.000 2.375 444 E HA 0.326 4.674 4.350 -0.003 0.000 0.280 444 E C -0.855 175.724 176.600 -0.035 0.000 0.972 444 E CA -0.487 55.891 56.400 -0.037 0.000 0.782 444 E CB 2.039 31.723 29.700 -0.027 0.000 1.229 444 E HN -0.009 nan 8.360 nan 0.000 0.439 445 R N 1.526 122.009 120.500 -0.028 0.000 2.491 445 R HA 0.111 4.449 4.340 -0.003 0.000 0.283 445 R C 0.613 176.904 176.300 -0.014 0.000 1.072 445 R CA 0.049 56.135 56.100 -0.023 0.000 1.048 445 R CB 0.630 30.916 30.300 -0.023 0.000 0.983 445 R HN 0.400 nan 8.270 nan 0.000 0.450 446 K N 1.136 121.534 120.400 -0.003 0.000 2.126 446 K HA 0.345 4.663 4.320 -0.003 0.000 0.257 446 K C 0.134 176.719 176.600 -0.025 0.000 1.007 446 K CA -0.347 55.954 56.287 0.024 0.000 0.928 446 K CB 1.420 33.970 32.500 0.083 0.000 1.013 446 K HN 0.523 nan 8.250 nan 0.000 0.473 447 A N 1.536 124.316 122.820 -0.067 0.000 1.942 447 A HA 0.189 4.507 4.320 -0.003 0.000 0.209 447 A C -0.266 176.969 177.584 -0.582 0.000 1.214 447 A CA 0.481 52.300 52.037 -0.362 0.000 0.686 447 A CB -0.157 18.579 19.000 -0.440 0.000 0.871 447 A HN 0.678 nan 8.150 nan 0.000 0.460 448 Y N -1.915 118.515 120.300 0.217 0.000 2.644 448 Y HA 0.585 5.134 4.550 -0.003 0.000 0.338 448 Y C -0.628 175.518 175.900 0.409 0.000 1.119 448 Y CA -1.831 56.398 58.100 0.216 0.000 1.060 448 Y CB 1.363 39.894 38.460 0.119 0.000 1.294 448 Y HN 0.329 nan 8.280 nan 0.000 0.472 449 F N -0.746 119.469 119.950 0.441 0.000 2.631 449 F HA 0.867 5.392 4.527 -0.003 0.000 0.308 449 F C -1.953 174.068 175.800 0.368 0.000 1.097 449 F CA -1.517 56.720 58.000 0.395 0.000 0.952 449 F CB 1.272 40.394 39.000 0.203 0.000 1.307 449 F HN 0.262 nan 8.300 nan 0.000 0.450 450 I N 2.328 123.242 120.570 0.575 0.000 2.389 450 I HA 0.563 4.732 4.170 -0.003 0.000 0.288 450 I C 0.189 176.513 176.117 0.344 0.000 0.999 450 I CA -0.926 60.586 61.300 0.354 0.000 1.129 450 I CB 1.730 39.929 38.000 0.332 0.000 1.288 450 I HN 0.966 nan 8.210 nan 0.000 0.444 451 G N 5.722 114.699 108.800 0.294 0.000 2.343 451 G HA2 0.570 4.529 3.960 -0.003 0.000 0.319 451 G HA3 0.570 4.529 3.960 -0.003 0.000 0.319 451 G C -0.710 173.995 174.900 -0.326 0.000 1.126 451 G CA -0.317 44.601 45.100 -0.303 0.000 0.889 451 G HN 0.344 nan 8.290 nan 0.000 0.457 452 V N 3.438 123.074 119.914 -0.464 0.000 2.384 452 V HA 0.329 4.447 4.120 -0.003 0.000 0.287 452 V C -0.237 175.783 176.094 -0.125 0.000 1.020 452 V CA -0.868 61.328 62.300 -0.173 0.000 0.850 452 V CB 1.271 33.047 31.823 -0.079 0.000 0.987 452 V HN 0.639 nan 8.190 nan 0.000 0.436 453 L N 4.292 125.581 121.223 0.111 0.000 2.265 453 L HA 0.637 4.976 4.340 -0.003 0.000 0.288 453 L C -0.432 176.517 176.870 0.132 0.000 1.058 453 L CA 0.428 55.417 54.840 0.249 0.000 0.809 453 L CB 1.067 43.314 42.059 0.314 0.000 1.179 453 L HN 0.718 nan 8.230 nan 0.000 0.429 454 D N 5.396 125.865 120.400 0.116 0.000 2.378 454 D HA 0.258 4.896 4.640 -0.003 0.000 0.265 454 D C -0.272 176.048 176.300 0.034 0.000 1.229 454 D CA -0.358 53.673 54.000 0.051 0.000 0.914 454 D CB 0.358 41.162 40.800 0.007 0.000 1.140 454 D HN 0.490 nan 8.370 nan 0.000 0.516 455 I N -0.904 119.699 120.570 0.055 0.000 2.886 455 I HA 0.493 4.661 4.170 -0.003 0.000 0.299 455 I C 0.270 176.390 176.117 0.006 0.000 1.044 455 I CA -0.679 60.648 61.300 0.046 0.000 1.310 455 I CB 1.136 39.163 38.000 0.046 0.000 1.441 455 I HN -0.035 nan 8.210 nan 0.000 0.578 456 S N 2.385 118.089 115.700 0.007 0.000 2.537 456 S HA 0.325 4.794 4.470 -0.003 0.000 0.286 456 S C 0.386 175.005 174.600 0.032 0.000 1.299 456 S CA -0.234 57.974 58.200 0.014 0.000 1.067 456 S CB 0.555 63.774 63.200 0.031 0.000 0.864 456 S HN 0.906 nan 8.310 nan 0.000 0.494 457 G N 1.308 110.132 108.800 0.040 0.000 2.528 457 G HA2 0.495 4.453 3.960 -0.003 0.000 0.289 457 G HA3 0.495 4.453 3.960 -0.003 0.000 0.289 457 G C -0.489 174.453 174.900 0.070 0.000 1.192 457 G CA -0.810 44.337 45.100 0.079 0.000 0.921 457 G HN 0.593 nan 8.290 nan 0.000 0.512 458 F N 0.997 120.937 119.950 -0.017 0.000 2.629 458 F HA 0.252 4.777 4.527 -0.003 0.000 0.377 458 F C 0.907 176.618 175.800 -0.149 0.000 1.101 458 F CA 0.467 58.422 58.000 -0.076 0.000 1.301 458 F CB 0.524 39.478 39.000 -0.078 0.000 1.062 458 F HN 0.591 nan 8.300 nan 0.000 0.583 459 E N 5.944 125.704 120.200 -0.732 0.000 2.366 459 E HA 0.621 4.969 4.350 -0.003 0.000 0.278 459 E C -1.709 174.374 176.600 -0.860 0.000 0.923 459 E CA -0.927 55.084 56.400 -0.649 0.000 0.761 459 E CB 2.009 31.331 29.700 -0.630 0.000 1.231 459 E HN 0.551 nan 8.360 nan 0.000 0.443 460 I N 2.309 122.441 120.570 -0.730 0.000 2.533 460 I HA 0.488 4.657 4.170 -0.003 0.000 0.290 460 I C -1.193 174.578 176.117 -0.576 0.000 1.056 460 I CA -0.841 60.120 61.300 -0.565 0.000 1.057 460 I CB 1.006 38.856 38.000 -0.249 0.000 1.240 460 I HN 0.466 nan 8.210 nan 0.000 0.423 461 F N 3.179 123.072 119.950 -0.095 0.000 2.639 461 F HA 0.493 5.019 4.527 -0.003 0.000 0.339 461 F C 1.377 177.145 175.800 -0.053 0.000 1.071 461 F CA -1.091 56.876 58.000 -0.055 0.000 0.994 461 F CB 0.911 39.893 39.000 -0.029 0.000 1.341 461 F HN 0.283 nan 8.300 nan 0.000 0.498 462 K N -0.172 120.345 120.400 0.194 0.000 2.063 462 K HA -0.007 4.311 4.320 -0.003 0.000 0.208 462 K C -0.243 176.408 176.600 0.086 0.000 1.048 462 K CA 1.243 57.583 56.287 0.088 0.000 0.928 462 K CB -0.100 32.439 32.500 0.065 0.000 0.713 462 K HN 0.178 nan 8.250 nan 0.000 0.442 463 V N 2.698 122.695 119.914 0.138 0.000 2.407 463 V HA 0.166 4.284 4.120 -0.003 0.000 0.291 463 V C -0.900 175.306 176.094 0.188 0.000 1.018 463 V CA -1.030 61.346 62.300 0.128 0.000 0.842 463 V CB 1.416 33.307 31.823 0.113 0.000 0.996 463 V HN 0.204 nan 8.190 nan 0.000 0.426 464 N N 2.806 121.582 118.700 0.127 0.000 2.400 464 N HA 0.552 5.291 4.740 -0.003 0.000 0.288 464 N C -0.273 175.453 175.510 0.359 0.000 1.024 464 N CA -0.171 52.983 53.050 0.174 0.000 0.894 464 N CB 2.316 40.727 38.487 -0.127 0.000 1.173 464 N HN 0.606 nan 8.380 nan 0.000 0.487 465 S N 0.352 116.295 115.700 0.406 0.000 2.837 465 S HA 0.363 4.831 4.470 -0.003 0.000 0.314 465 S C 0.859 175.640 174.600 0.300 0.000 1.098 465 S CA -0.594 57.900 58.200 0.490 0.000 0.903 465 S CB 0.375 63.755 63.200 0.300 0.000 1.310 465 S HN 0.435 nan 8.310 nan 0.000 0.581 466 F N 2.053 121.734 119.950 -0.449 0.000 2.120 466 F HA -0.085 4.440 4.527 -0.003 0.000 0.300 466 F C 1.859 177.355 175.800 -0.506 0.000 1.095 466 F CA 2.555 59.849 58.000 -1.176 0.000 1.249 466 F CB -0.563 37.593 39.000 -1.406 0.000 0.995 466 F HN 0.672 nan 8.300 nan 0.000 0.480 467 E N -0.018 119.976 120.200 -0.344 0.000 2.077 467 E HA -0.242 4.106 4.350 -0.003 0.000 0.193 467 E C 2.090 178.548 176.600 -0.236 0.000 0.989 467 E CA 1.602 57.810 56.400 -0.319 0.000 0.800 467 E CB -0.337 29.325 29.700 -0.063 0.000 0.746 467 E HN 0.436 nan 8.360 nan 0.000 0.452 468 Q N 0.016 119.781 119.800 -0.059 0.000 2.119 468 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 468 Q C 2.055 178.061 176.000 0.009 0.000 0.972 468 Q CA 0.738 56.552 55.803 0.017 0.000 0.847 468 Q CB -0.258 28.568 28.738 0.147 0.000 0.903 468 Q HN 0.233 nan 8.270 nan 0.000 0.433 469 L N -0.316 120.848 121.223 -0.098 0.000 2.017 469 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 469 L C 1.866 178.558 176.870 -0.296 0.000 1.073 469 L CA 1.840 56.469 54.840 -0.351 0.000 0.745 469 L CB -0.793 40.921 42.059 -0.576 0.000 0.894 469 L HN 0.293 nan 8.230 nan 0.000 0.432 470 C N -0.435 118.537 119.300 -0.547 0.000 2.432 470 C HA -0.112 4.346 4.460 -0.003 0.000 0.277 470 C C 2.694 177.522 174.990 -0.269 0.000 1.249 470 C CA 0.784 59.409 59.018 -0.656 0.000 1.725 470 C CB -1.004 26.085 27.740 -1.085 0.000 2.028 470 C HN 0.606 nan 8.230 nan 0.000 0.477 471 I N 1.708 122.165 120.570 -0.189 0.000 2.118 471 I HA -0.252 3.916 4.170 -0.003 0.000 0.241 471 I C 2.230 178.311 176.117 -0.060 0.000 1.070 471 I CA 1.648 62.901 61.300 -0.079 0.000 1.327 471 I CB -0.517 37.424 38.000 -0.098 0.000 1.034 471 I HN 0.392 nan 8.210 nan 0.000 0.405 472 N N -0.241 118.373 118.700 -0.144 0.000 2.244 472 N HA -0.212 4.526 4.740 -0.003 0.000 0.183 472 N C 1.757 177.332 175.510 0.109 0.000 1.016 472 N CA 1.041 53.968 53.050 -0.206 0.000 0.866 472 N CB -0.457 37.633 38.487 -0.661 0.000 0.980 472 N HN 0.373 nan 8.380 nan 0.000 0.430 473 Y N 2.158 122.481 120.300 0.038 0.000 2.181 473 Y HA -0.144 4.405 4.550 -0.003 0.000 0.288 473 Y C 2.115 178.113 175.900 0.164 0.000 1.146 473 Y CA 1.388 59.583 58.100 0.158 0.000 1.164 473 Y CB -0.780 37.721 38.460 0.067 0.000 0.982 473 Y HN -0.010 nan 8.280 nan 0.000 0.515 474 T N 0.958 115.527 114.554 0.024 0.000 2.684 474 T HA -0.213 4.135 4.350 -0.003 0.000 0.267 474 T C 1.772 176.447 174.700 -0.043 0.000 1.036 474 T CA 1.702 63.761 62.100 -0.067 0.000 1.148 474 T CB -0.348 68.537 68.868 0.029 0.000 0.863 474 T HN 0.472 nan 8.240 nan 0.000 0.436 475 N N 0.597 119.347 118.700 0.084 0.000 2.142 475 N HA -0.113 4.625 4.740 -0.003 0.000 0.186 475 N C 2.060 177.585 175.510 0.025 0.000 1.023 475 N CA 1.111 54.251 53.050 0.150 0.000 0.852 475 N CB -0.174 38.558 38.487 0.408 0.000 0.998 475 N HN 0.464 nan 8.380 nan 0.000 0.424 476 E N 1.590 121.884 120.200 0.158 0.000 2.058 476 E HA -0.140 4.208 4.350 -0.003 0.000 0.194 476 E C 1.762 178.297 176.600 -0.110 0.000 0.997 476 E CA 1.267 57.687 56.400 0.033 0.000 0.801 476 E CB 0.171 30.125 29.700 0.423 0.000 0.746 476 E HN 0.062 nan 8.360 nan 0.000 0.450 477 K N 0.016 120.339 120.400 -0.127 0.000 2.057 477 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 477 K C 2.146 178.689 176.600 -0.096 0.000 1.049 477 K CA 0.798 56.987 56.287 -0.163 0.000 0.931 477 K CB -0.524 31.779 32.500 -0.328 0.000 0.714 477 K HN 0.219 nan 8.250 nan 0.000 0.440 478 L N 1.716 122.883 121.223 -0.093 0.000 2.093 478 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 478 L C 2.457 179.341 176.870 0.022 0.000 1.085 478 L CA 1.743 56.587 54.840 0.006 0.000 0.755 478 L CB -0.557 41.508 42.059 0.009 0.000 0.904 478 L HN 0.118 nan 8.230 nan 0.000 0.435 479 Q N -0.687 118.995 119.800 -0.196 0.000 2.079 479 Q HA -0.256 4.082 4.340 -0.003 0.000 0.200 479 Q C 2.283 178.221 176.000 -0.104 0.000 0.974 479 Q CA 1.875 57.513 55.803 -0.274 0.000 0.840 479 Q CB -0.339 27.940 28.738 -0.765 0.000 0.898 479 Q HN 0.557 nan 8.270 nan 0.000 0.430 480 Q N -0.808 118.915 119.800 -0.129 0.000 2.135 480 Q HA -0.145 4.194 4.340 -0.003 0.000 0.204 480 Q C 1.639 177.509 176.000 -0.216 0.000 0.981 480 Q CA 1.754 57.450 55.803 -0.179 0.000 0.856 480 Q CB -0.579 28.027 28.738 -0.219 0.000 0.902 480 Q HN 0.507 nan 8.270 nan 0.000 0.425 481 F N -0.491 119.372 119.950 -0.145 0.000 2.102 481 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 481 F C 1.812 177.671 175.800 0.099 0.000 1.105 481 F CA 1.472 59.494 58.000 0.037 0.000 1.239 481 F CB -0.621 38.460 39.000 0.135 0.000 0.991 481 F HN 0.249 nan 8.300 nan 0.000 0.474 482 F N 1.460 121.289 119.950 -0.202 0.000 2.095 482 F HA -0.304 4.221 4.527 -0.003 0.000 0.298 482 F C 2.217 177.689 175.800 -0.548 0.000 1.104 482 F CA 2.181 59.697 58.000 -0.806 0.000 1.232 482 F CB -0.793 37.653 39.000 -0.925 0.000 0.987 482 F HN -0.065 nan 8.300 nan 0.000 0.475 483 N N -0.062 118.551 118.700 -0.144 0.000 2.069 483 N HA -0.219 4.519 4.740 -0.003 0.000 0.191 483 N C 1.815 177.314 175.510 -0.018 0.000 1.031 483 N CA 2.038 55.112 53.050 0.040 0.000 0.852 483 N CB -1.023 37.602 38.487 0.230 0.000 1.018 483 N HN 0.575 nan 8.380 nan 0.000 0.423 484 H N -1.105 117.855 119.070 -0.182 0.000 2.357 484 H HA -0.036 4.518 4.556 -0.003 0.000 0.301 484 H C 1.649 176.710 175.328 -0.445 0.000 1.082 484 H CA 1.000 56.911 56.048 -0.229 0.000 1.342 484 H CB 0.081 29.737 29.762 -0.177 0.000 1.389 484 H HN 0.366 nan 8.280 nan 0.000 0.511 485 H N -0.615 118.194 119.070 -0.435 0.000 2.395 485 H HA -0.056 4.498 4.556 -0.003 0.000 0.299 485 H C 2.149 177.124 175.328 -0.588 0.000 1.070 485 H CA 1.115 56.872 56.048 -0.484 0.000 1.356 485 H CB 0.287 29.770 29.762 -0.464 0.000 1.401 485 H HN 0.218 nan 8.280 nan 0.000 0.524 486 M N -1.019 118.043 119.600 -0.897 0.000 2.287 486 M HA 0.001 4.479 4.480 -0.003 0.000 0.266 486 M C 0.931 176.620 176.300 -1.018 0.000 1.079 486 M CA 1.258 55.835 55.300 -1.205 0.000 1.146 486 M CB -0.260 31.008 32.600 -2.221 0.000 1.374 486 M HN 0.240 nan 8.290 nan 0.000 0.435 487 F N -0.687 119.017 119.950 -0.411 0.000 2.549 487 F HA 0.220 4.745 4.527 -0.003 0.000 0.275 487 F C 2.351 178.061 175.800 -0.150 0.000 0.990 487 F CA 0.211 58.026 58.000 -0.308 0.000 1.274 487 F CB -0.742 38.096 39.000 -0.271 0.000 1.064 487 F HN -0.048 nan 8.300 nan 0.000 0.715 488 K N 0.984 121.419 120.400 0.058 0.000 2.007 488 K HA 0.003 4.321 4.320 -0.003 0.000 0.206 488 K C 1.958 178.493 176.600 -0.108 0.000 1.047 488 K CA 1.134 57.441 56.287 0.034 0.000 0.937 488 K CB -0.299 32.178 32.500 -0.038 0.000 0.718 488 K HN 0.209 nan 8.250 nan 0.000 0.438 489 L N 0.866 121.946 121.223 -0.239 0.000 2.217 489 L HA -0.121 4.217 4.340 -0.003 0.000 0.211 489 L C 2.415 179.104 176.870 -0.301 0.000 1.107 489 L CA 0.881 55.552 54.840 -0.281 0.000 0.783 489 L CB -0.258 41.560 42.059 -0.402 0.000 0.919 489 L HN 0.301 nan 8.230 nan 0.000 0.442 490 E N 0.451 120.435 120.200 -0.361 0.000 2.047 490 E HA -0.230 4.119 4.350 -0.003 0.000 0.191 490 E C 2.170 178.214 176.600 -0.927 0.000 0.987 490 E CA 1.517 57.586 56.400 -0.552 0.000 0.799 490 E CB 0.015 29.425 29.700 -0.484 0.000 0.752 490 E HN 0.416 nan 8.360 nan 0.000 0.449 491 Q N -0.126 119.334 119.800 -0.566 0.000 2.172 491 Q HA -0.095 4.243 4.340 -0.003 0.000 0.200 491 Q C 2.100 178.009 176.000 -0.152 0.000 0.964 491 Q CA 1.137 56.697 55.803 -0.406 0.000 0.855 491 Q CB -0.066 28.770 28.738 0.164 0.000 0.918 491 Q HN 0.423 nan 8.270 nan 0.000 0.444 492 E N 0.786 120.926 120.200 -0.099 0.000 2.160 492 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 492 E C 1.788 178.349 176.600 -0.065 0.000 0.991 492 E CA 1.109 57.477 56.400 -0.053 0.000 0.810 492 E CB 0.104 29.762 29.700 -0.070 0.000 0.742 492 E HN 0.233 nan 8.360 nan 0.000 0.466 493 E N 0.221 120.335 120.200 -0.142 0.000 2.033 493 E HA -0.167 4.181 4.350 -0.003 0.000 0.189 493 E C 1.637 178.273 176.600 0.059 0.000 0.979 493 E CA 1.129 57.514 56.400 -0.024 0.000 0.802 493 E CB -0.294 29.400 29.700 -0.009 0.000 0.763 493 E HN 0.230 nan 8.360 nan 0.000 0.449 494 Y N 0.676 120.860 120.300 -0.192 0.000 2.139 494 Y HA -0.185 4.363 4.550 -0.003 0.000 0.282 494 Y C 2.268 178.063 175.900 -0.176 0.000 1.179 494 Y CA 1.132 59.002 58.100 -0.384 0.000 1.161 494 Y CB -1.004 37.120 38.460 -0.560 0.000 0.970 494 Y HN 0.097 nan 8.280 nan 0.000 0.511 495 L N -0.627 120.660 121.223 0.106 0.000 2.341 495 L HA -0.045 4.293 4.340 -0.003 0.000 0.214 495 L C 2.394 179.303 176.870 0.066 0.000 1.115 495 L CA 1.036 55.948 54.840 0.119 0.000 0.820 495 L CB -0.478 41.682 42.059 0.168 0.000 0.944 495 L HN -0.002 nan 8.230 nan 0.000 0.452 496 K N -0.199 120.231 120.400 0.050 0.000 2.296 496 K HA -0.033 4.285 4.320 -0.003 0.000 0.200 496 K C 1.421 178.059 176.600 0.063 0.000 1.048 496 K CA 0.951 57.267 56.287 0.048 0.000 0.966 496 K CB -0.103 32.422 32.500 0.041 0.000 0.754 496 K HN 0.380 nan 8.250 nan 0.000 0.466 497 E N -0.247 119.988 120.200 0.059 0.000 2.526 497 E HA 0.073 4.422 4.350 -0.003 0.000 0.208 497 E C -0.284 176.322 176.600 0.011 0.000 0.997 497 E CA -0.025 56.416 56.400 0.068 0.000 0.961 497 E CB 0.921 30.713 29.700 0.154 0.000 1.030 497 E HN 0.212 nan 8.360 nan 0.000 0.483 498 K N 0.389 120.794 120.400 0.007 0.000 3.974 498 K HA -0.158 4.161 4.320 -0.003 0.000 0.280 498 K C 0.171 176.757 176.600 -0.023 0.000 0.949 498 K CA 0.632 56.931 56.287 0.020 0.000 0.817 498 K CB -2.558 29.969 32.500 0.044 0.000 1.535 498 K HN 0.235 nan 8.250 nan 0.000 0.444 499 I N 2.325 122.835 120.570 -0.100 0.000 3.927 499 I HA 0.259 4.428 4.170 -0.003 0.000 0.332 499 I C 0.661 176.698 176.117 -0.133 0.000 1.485 499 I CA 0.470 61.635 61.300 -0.225 0.000 1.131 499 I CB -0.376 37.242 38.000 -0.637 0.000 1.092 499 I HN 0.858 nan 8.210 nan 0.000 0.410 500 N N -0.161 118.538 118.700 -0.002 0.000 2.815 500 N HA -0.202 4.536 4.740 -0.003 0.000 0.249 500 N C -0.381 175.202 175.510 0.122 0.000 1.114 500 N CA 0.858 53.935 53.050 0.045 0.000 0.717 500 N CB -1.637 36.859 38.487 0.015 0.000 1.074 500 N HN 0.786 nan 8.380 nan 0.000 0.555 501 W N 1.577 122.857 121.300 -0.033 0.000 2.322 501 W HA 0.301 4.959 4.660 -0.003 0.000 0.307 501 W C -0.422 176.152 176.519 0.091 0.000 1.220 501 W CA 0.137 57.509 57.345 0.045 0.000 1.210 501 W CB 0.775 30.298 29.460 0.106 0.000 1.223 501 W HN -0.088 nan 8.180 nan 0.000 0.511 502 T N 7.673 121.953 114.554 -0.458 0.000 2.780 502 T HA 0.091 4.439 4.350 -0.003 0.000 0.294 502 T C -0.293 174.037 174.700 -0.617 0.000 0.949 502 T CA -0.319 61.556 62.100 -0.374 0.000 1.074 502 T CB 0.387 69.091 68.868 -0.274 0.000 0.910 502 T HN 0.274 nan 8.240 nan 0.000 0.501 503 F N 4.787 124.625 119.950 -0.186 0.000 2.608 503 F HA 0.242 4.768 4.527 -0.003 0.000 0.380 503 F C -0.116 175.627 175.800 -0.095 0.000 1.083 503 F CA -0.301 57.734 58.000 0.058 0.000 1.266 503 F CB 0.084 39.163 39.000 0.132 0.000 1.076 503 F HN 0.425 nan 8.300 nan 0.000 0.574 504 I N 5.618 125.719 120.570 -0.782 0.000 2.378 504 I HA 0.142 4.310 4.170 -0.003 0.000 0.291 504 I C -0.702 174.739 176.117 -1.128 0.000 0.992 504 I CA -0.924 59.876 61.300 -0.833 0.000 1.154 504 I CB 1.462 38.920 38.000 -0.903 0.000 1.315 504 I HN 0.457 nan 8.210 nan 0.000 0.448 505 D N 5.681 125.718 120.400 -0.605 0.000 2.393 505 D HA 0.159 4.797 4.640 -0.003 0.000 0.232 505 D C 0.403 176.468 176.300 -0.391 0.000 1.192 505 D CA -0.033 53.795 54.000 -0.287 0.000 0.882 505 D CB 0.417 41.237 40.800 0.032 0.000 1.038 505 D HN 0.268 nan 8.370 nan 0.000 0.499 506 F N 1.930 121.722 119.950 -0.264 0.000 2.802 506 F HA 0.174 4.699 4.527 -0.003 0.000 0.300 506 F C 2.291 177.941 175.800 -0.250 0.000 1.168 506 F CA 0.558 58.348 58.000 -0.350 0.000 1.433 506 F CB -0.061 38.478 39.000 -0.768 0.000 1.115 506 F HN 0.635 nan 8.300 nan 0.000 0.582 507 G N 0.877 109.669 108.800 -0.014 0.000 2.153 507 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.252 507 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.252 507 G C 0.030 174.948 174.900 0.030 0.000 0.994 507 G CA 0.031 45.138 45.100 0.012 0.000 0.698 507 G HN 0.328 nan 8.290 nan 0.000 0.521 508 L N 0.762 122.000 121.223 0.024 0.000 2.318 508 L HA 0.625 4.963 4.340 -0.003 0.000 0.277 508 L C -0.820 176.116 176.870 0.111 0.000 1.008 508 L CA -0.757 54.119 54.840 0.059 0.000 0.846 508 L CB 1.690 43.770 42.059 0.034 0.000 1.220 508 L HN 0.061 nan 8.230 nan 0.000 0.423 509 D N 0.876 121.346 120.400 0.117 0.000 2.613 509 D HA 0.184 4.822 4.640 -0.003 0.000 0.230 509 D C 0.030 176.406 176.300 0.127 0.000 1.365 509 D CA -0.254 53.829 54.000 0.138 0.000 0.976 509 D CB 2.171 43.057 40.800 0.144 0.000 1.415 509 D HN 0.194 nan 8.370 nan 0.000 0.589 510 S N 2.210 117.982 115.700 0.120 0.000 2.593 510 S HA -0.071 4.397 4.470 -0.003 0.000 0.217 510 S C 1.493 176.175 174.600 0.137 0.000 0.966 510 S CA -0.006 58.271 58.200 0.127 0.000 0.914 510 S CB 0.380 63.634 63.200 0.090 0.000 0.776 510 S HN 0.425 nan 8.310 nan 0.000 0.523 511 Q N 2.653 122.536 119.800 0.138 0.000 2.061 511 Q HA -0.027 4.311 4.340 -0.003 0.000 0.204 511 Q C 2.117 178.189 176.000 0.120 0.000 0.984 511 Q CA 1.958 57.845 55.803 0.141 0.000 0.846 511 Q CB -0.640 28.186 28.738 0.147 0.000 0.902 511 Q HN 0.518 nan 8.270 nan 0.000 0.421 512 A N -0.955 121.927 122.820 0.104 0.000 1.908 512 A HA -0.207 4.112 4.320 -0.003 0.000 0.218 512 A C 2.289 179.914 177.584 0.069 0.000 1.181 512 A CA 2.098 54.184 52.037 0.082 0.000 0.627 512 A CB -1.014 18.032 19.000 0.077 0.000 0.818 512 A HN 0.491 nan 8.150 nan 0.000 0.445 513 T N 0.033 114.643 114.554 0.092 0.000 2.812 513 T HA -0.020 4.328 4.350 -0.003 0.000 0.264 513 T C 1.797 176.555 174.700 0.098 0.000 1.042 513 T CA 1.314 63.462 62.100 0.080 0.000 1.140 513 T CB -0.360 68.583 68.868 0.125 0.000 0.870 513 T HN 0.412 nan 8.240 nan 0.000 0.445 514 I N 1.493 122.166 120.570 0.170 0.000 2.163 514 I HA -0.208 3.960 4.170 -0.003 0.000 0.243 514 I C 2.297 178.480 176.117 0.110 0.000 1.085 514 I CA 1.278 62.721 61.300 0.238 0.000 1.347 514 I CB -0.331 37.836 38.000 0.280 0.000 1.044 514 I HN 0.142 nan 8.210 nan 0.000 0.408 515 D N 0.539 120.988 120.400 0.082 0.000 2.117 515 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 515 D C 2.016 178.296 176.300 -0.032 0.000 0.987 515 D CA 1.038 55.065 54.000 0.045 0.000 0.829 515 D CB -0.417 40.419 40.800 0.060 0.000 0.961 515 D HN 0.174 nan 8.370 nan 0.000 0.460 516 L N 0.879 122.048 121.223 -0.090 0.000 2.043 516 L HA -0.158 4.180 4.340 -0.003 0.000 0.212 516 L C 2.045 178.719 176.870 -0.327 0.000 1.075 516 L CA 1.562 56.233 54.840 -0.280 0.000 0.752 516 L CB -0.487 41.424 42.059 -0.246 0.000 0.891 516 L HN 0.013 nan 8.230 nan 0.000 0.432 517 I N -1.115 119.315 120.570 -0.234 0.000 2.333 517 I HA -0.096 4.072 4.170 -0.003 0.000 0.246 517 I C 1.139 177.082 176.117 -0.290 0.000 1.106 517 I CA 1.463 62.578 61.300 -0.308 0.000 1.411 517 I CB -0.076 37.632 38.000 -0.487 0.000 1.082 517 I HN 0.293 nan 8.210 nan 0.000 0.420 518 D N 0.277 120.546 120.400 -0.218 0.000 2.582 518 D HA 0.150 4.788 4.640 -0.003 0.000 0.246 518 D C 0.638 176.952 176.300 0.022 0.000 1.334 518 D CA -0.106 53.838 54.000 -0.094 0.000 0.805 518 D CB 0.341 41.101 40.800 -0.067 0.000 1.087 518 D HN 0.108 nan 8.370 nan 0.000 0.499 519 G N -0.214 108.597 108.800 0.018 0.000 2.559 519 G HA2 0.343 4.302 3.960 -0.003 0.000 0.235 519 G HA3 0.343 4.302 3.960 -0.003 0.000 0.235 519 G C 0.994 175.934 174.900 0.067 0.000 1.266 519 G CA 0.353 45.488 45.100 0.059 0.000 0.847 519 G HN 0.354 nan 8.290 nan 0.000 0.583 520 R N 0.320 120.862 120.500 0.069 0.000 2.072 520 R HA 0.371 4.709 4.340 -0.003 0.000 0.214 520 R C 1.253 177.587 176.300 0.058 0.000 1.168 520 R CA 1.574 57.711 56.100 0.061 0.000 1.020 520 R CB -0.536 29.798 30.300 0.058 0.000 0.914 520 R HN 0.663 nan 8.270 nan 0.000 0.449 521 Q N 1.418 121.252 119.800 0.057 0.000 2.337 521 Q HA 0.425 4.764 4.340 -0.003 0.000 0.260 521 Q C -2.694 173.340 176.000 0.057 0.000 0.982 521 Q CA -2.313 53.521 55.803 0.051 0.000 0.734 521 Q CB 1.753 30.513 28.738 0.037 0.000 1.272 521 Q HN 0.489 nan 8.270 nan 0.000 0.461 522 P HA 0.372 nan 4.420 nan 0.000 0.275 522 P C -2.660 174.711 177.300 0.118 0.000 1.228 522 P CA -1.321 61.832 63.100 0.087 0.000 0.786 522 P CB 0.094 31.853 31.700 0.099 0.000 0.927 523 P HA 0.062 nan 4.420 nan 0.000 0.268 523 P C 0.443 177.862 177.300 0.199 0.000 1.204 523 P CA 0.319 63.478 63.100 0.099 0.000 0.768 523 P CB 0.587 32.305 31.700 0.030 0.000 0.842 524 G N 2.124 111.011 108.800 0.145 0.000 2.535 524 G HA2 0.234 4.192 3.960 -0.003 0.000 0.282 524 G HA3 0.234 4.192 3.960 -0.003 0.000 0.282 524 G C 1.225 176.198 174.900 0.121 0.000 1.350 524 G CA -0.835 44.336 45.100 0.119 0.000 1.039 524 G HN 0.386 nan 8.290 nan 0.000 0.509 525 I N -0.426 120.109 120.570 -0.057 0.000 2.194 525 I HA -0.209 3.959 4.170 -0.003 0.000 0.246 525 I C 2.631 178.775 176.117 0.045 0.000 1.093 525 I CA 1.082 62.375 61.300 -0.011 0.000 1.355 525 I CB -0.226 37.721 38.000 -0.089 0.000 1.046 525 I HN 0.295 nan 8.210 nan 0.000 0.413 526 L N 0.198 121.439 121.223 0.031 0.000 2.072 526 L HA -0.137 4.202 4.340 -0.003 0.000 0.205 526 L C 2.900 179.810 176.870 0.068 0.000 1.079 526 L CA 1.128 56.016 54.840 0.080 0.000 0.752 526 L CB -0.752 41.344 42.059 0.062 0.000 0.906 526 L HN 0.232 nan 8.230 nan 0.000 0.436 527 A N 0.413 123.260 122.820 0.044 0.000 1.908 527 A HA -0.202 4.116 4.320 -0.003 0.000 0.218 527 A C 2.255 179.833 177.584 -0.011 0.000 1.181 527 A CA 1.591 53.644 52.037 0.027 0.000 0.627 527 A CB -0.729 18.288 19.000 0.028 0.000 0.818 527 A HN 0.360 nan 8.150 nan 0.000 0.445 528 L N -1.277 119.923 121.223 -0.039 0.000 2.056 528 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 528 L C 2.564 179.395 176.870 -0.065 0.000 1.078 528 L CA 1.128 55.898 54.840 -0.117 0.000 0.749 528 L CB -0.592 41.337 42.059 -0.216 0.000 0.901 528 L HN 0.477 nan 8.230 nan 0.000 0.433 529 L N 0.281 121.506 121.223 0.004 0.000 2.013 529 L HA -0.289 4.049 4.340 -0.003 0.000 0.212 529 L C 2.020 178.905 176.870 0.025 0.000 1.073 529 L CA 2.048 56.916 54.840 0.048 0.000 0.753 529 L CB -0.688 41.452 42.059 0.134 0.000 0.890 529 L HN 0.195 nan 8.230 nan 0.000 0.432 530 D N -0.529 119.888 120.400 0.028 0.000 2.117 530 D HA -0.178 4.461 4.640 -0.003 0.000 0.197 530 D C 2.148 178.458 176.300 0.018 0.000 0.987 530 D CA 1.376 55.393 54.000 0.029 0.000 0.829 530 D CB -0.035 40.790 40.800 0.043 0.000 0.961 530 D HN 0.513 nan 8.370 nan 0.000 0.460 531 E N 0.190 120.384 120.200 -0.010 0.000 2.049 531 E HA -0.200 4.148 4.350 -0.003 0.000 0.198 531 E C 2.124 178.720 176.600 -0.007 0.000 1.007 531 E CA 0.860 57.239 56.400 -0.035 0.000 0.809 531 E CB 0.010 29.651 29.700 -0.099 0.000 0.749 531 E HN 0.269 nan 8.360 nan 0.000 0.450 532 Q N 0.091 119.888 119.800 -0.006 0.000 2.234 532 Q HA -0.108 4.230 4.340 -0.003 0.000 0.206 532 Q C 2.243 178.310 176.000 0.112 0.000 0.980 532 Q CA 0.985 56.831 55.803 0.070 0.000 0.869 532 Q CB -0.090 28.670 28.738 0.037 0.000 0.912 532 Q HN 0.138 nan 8.270 nan 0.000 0.436 533 S N 0.408 116.149 115.700 0.067 0.000 2.428 533 S HA -0.072 4.396 4.470 -0.003 0.000 0.230 533 S C 1.882 176.525 174.600 0.071 0.000 1.014 533 S CA 1.092 59.326 58.200 0.056 0.000 0.957 533 S CB 0.066 63.283 63.200 0.029 0.000 0.784 533 S HN 0.415 nan 8.310 nan 0.000 0.499 534 V N -2.283 117.686 119.914 0.090 0.000 3.621 534 V HA 0.436 4.555 4.120 -0.003 0.000 0.285 534 V C 0.160 176.353 176.094 0.165 0.000 1.346 534 V CA -0.381 61.976 62.300 0.096 0.000 1.104 534 V CB -0.800 31.065 31.823 0.071 0.000 0.913 534 V HN 0.270 nan 8.190 nan 0.000 0.432 535 F N 3.680 123.626 119.950 -0.007 0.000 2.439 535 F HA 0.525 5.050 4.527 -0.003 0.000 0.356 535 F C -1.135 174.661 175.800 -0.007 0.000 1.161 535 F CA -3.227 54.767 58.000 -0.009 0.000 1.151 535 F CB 1.102 40.093 39.000 -0.014 0.000 1.222 535 F HN 0.054 nan 8.300 nan 0.000 0.558 536 P HA -0.230 nan 4.420 nan 0.000 0.218 536 P C 1.022 178.177 177.300 -0.241 0.000 1.152 536 P CA 2.291 65.281 63.100 -0.183 0.000 0.857 536 P CB 0.010 31.612 31.700 -0.162 0.000 0.787 537 N N -1.692 116.744 118.700 -0.440 0.000 2.236 537 N HA 0.406 5.144 4.740 -0.003 0.000 0.196 537 N C 0.735 176.139 175.510 -0.177 0.000 1.114 537 N CA 0.327 53.205 53.050 -0.287 0.000 0.859 537 N CB -0.310 38.001 38.487 -0.293 0.000 0.982 537 N HN 0.247 nan 8.380 nan 0.000 0.493 538 A N 0.832 123.579 122.820 -0.122 0.000 2.561 538 A HA 0.471 4.790 4.320 -0.003 0.000 0.234 538 A C 1.084 178.683 177.584 0.025 0.000 1.055 538 A CA 1.036 53.108 52.037 0.059 0.000 0.756 538 A CB -0.354 18.749 19.000 0.172 0.000 0.986 538 A HN 0.930 nan 8.150 nan 0.000 0.505 539 T N -1.486 113.089 114.554 0.035 0.000 2.864 539 T HA 0.493 4.841 4.350 -0.003 0.000 0.289 539 T C 0.212 174.924 174.700 0.021 0.000 1.082 539 T CA -0.275 61.837 62.100 0.021 0.000 1.009 539 T CB 1.197 70.071 68.868 0.010 0.000 1.234 539 T HN 0.412 nan 8.240 nan 0.000 0.526 540 D N 0.306 120.716 120.400 0.017 0.000 2.178 540 D HA -0.092 4.546 4.640 -0.003 0.000 0.201 540 D C 1.755 178.039 176.300 -0.026 0.000 0.980 540 D CA 1.101 55.104 54.000 0.004 0.000 0.842 540 D CB -0.255 40.555 40.800 0.018 0.000 0.948 540 D HN 0.587 nan 8.370 nan 0.000 0.472 541 N N 0.403 119.097 118.700 -0.010 0.000 2.142 541 N HA -0.138 4.600 4.740 -0.003 0.000 0.186 541 N C 1.748 177.249 175.510 -0.014 0.000 1.023 541 N CA 2.255 55.298 53.050 -0.012 0.000 0.852 541 N CB -0.306 38.183 38.487 0.003 0.000 0.998 541 N HN 0.211 nan 8.380 nan 0.000 0.424 542 T N -1.346 113.210 114.554 0.004 0.000 2.867 542 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 542 T C 1.995 176.683 174.700 -0.020 0.000 1.057 542 T CA 1.002 63.112 62.100 0.017 0.000 1.136 542 T CB -0.572 68.339 68.868 0.072 0.000 0.874 542 T HN 0.164 nan 8.240 nan 0.000 0.466 543 L N 0.880 122.083 121.223 -0.034 0.000 1.989 543 L HA 0.163 4.501 4.340 -0.003 0.000 0.211 543 L C 2.394 179.159 176.870 -0.174 0.000 1.071 543 L CA 1.628 56.417 54.840 -0.085 0.000 0.749 543 L CB -0.742 41.283 42.059 -0.057 0.000 0.890 543 L HN 0.372 nan 8.230 nan 0.000 0.431 544 I N -1.310 119.142 120.570 -0.197 0.000 2.439 544 I HA -0.274 3.894 4.170 -0.003 0.000 0.251 544 I C 2.044 177.931 176.117 -0.383 0.000 1.139 544 I CA 1.426 62.521 61.300 -0.342 0.000 1.438 544 I CB -0.186 37.632 38.000 -0.303 0.000 1.085 544 I HN 0.376 nan 8.210 nan 0.000 0.427 545 T N 0.708 115.168 114.554 -0.156 0.000 2.665 545 T HA -0.287 4.061 4.350 -0.003 0.000 0.268 545 T C 1.832 176.501 174.700 -0.053 0.000 1.035 545 T CA 2.008 64.088 62.100 -0.033 0.000 1.151 545 T CB -0.244 68.628 68.868 0.007 0.000 0.862 545 T HN 0.220 nan 8.240 nan 0.000 0.438 546 K N 1.070 121.406 120.400 -0.106 0.000 2.057 546 K HA 0.086 4.404 4.320 -0.003 0.000 0.206 546 K C 2.120 178.585 176.600 -0.225 0.000 1.050 546 K CA 1.040 57.251 56.287 -0.128 0.000 0.935 546 K CB -0.597 31.804 32.500 -0.165 0.000 0.715 546 K HN 0.307 nan 8.250 nan 0.000 0.439 547 L N 0.061 121.114 121.223 -0.284 0.000 2.012 547 L HA -0.227 4.111 4.340 -0.003 0.000 0.210 547 L C 2.452 179.194 176.870 -0.214 0.000 1.073 547 L CA 1.387 56.048 54.840 -0.298 0.000 0.748 547 L CB -0.829 41.022 42.059 -0.347 0.000 0.891 547 L HN 0.360 nan 8.230 nan 0.000 0.431 548 H N -0.901 118.138 119.070 -0.052 0.000 2.353 548 H HA -0.137 4.417 4.556 -0.003 0.000 0.300 548 H C 2.627 177.903 175.328 -0.086 0.000 1.090 548 H CA 1.606 57.672 56.048 0.030 0.000 1.327 548 H CB -0.358 29.454 29.762 0.083 0.000 1.383 548 H HN 0.281 nan 8.280 nan 0.000 0.508 549 S N -0.000 115.713 115.700 0.023 0.000 2.368 549 S HA -0.162 4.307 4.470 -0.003 0.000 0.225 549 S C 1.909 176.396 174.600 -0.188 0.000 1.030 549 S CA 0.993 59.161 58.200 -0.053 0.000 0.999 549 S CB -0.266 62.914 63.200 -0.032 0.000 0.844 549 S HN 0.576 nan 8.310 nan 0.000 0.459 550 H N -1.392 117.371 119.070 -0.512 0.000 2.428 550 H HA 0.041 4.596 4.556 -0.002 0.000 0.296 550 H C 0.921 175.736 175.328 -0.856 0.000 1.062 550 H CA 1.535 57.086 56.048 -0.828 0.000 1.350 550 H CB 0.061 28.989 29.762 -1.390 0.000 1.403 550 H HN 0.544 nan 8.280 nan 0.000 0.533 551 F N -0.626 119.157 119.950 -0.278 0.000 2.778 551 F HA 0.153 4.679 4.527 -0.002 0.000 0.314 551 F C 1.227 176.890 175.800 -0.227 0.000 1.073 551 F CA -0.327 57.400 58.000 -0.456 0.000 1.218 551 F CB 0.058 38.388 39.000 -1.115 0.000 1.037 551 F HN -0.231 nan 8.300 nan 0.000 0.594 552 S N 1.574 117.301 115.700 0.045 0.000 2.498 552 S HA 0.157 4.625 4.470 -0.003 0.000 0.281 552 S C 0.802 175.474 174.600 0.120 0.000 1.265 552 S CA -0.050 58.289 58.200 0.232 0.000 1.071 552 S CB -0.205 63.098 63.200 0.171 0.000 0.894 552 S HN 0.423 nan 8.310 nan 0.000 0.491 553 K N 2.251 122.736 120.400 0.142 0.000 3.349 553 K HA -0.214 4.105 4.320 -0.003 0.000 0.310 553 K C 0.712 177.354 176.600 0.070 0.000 1.267 553 K CA 1.717 58.056 56.287 0.087 0.000 0.920 553 K CB -1.003 31.526 32.500 0.048 0.000 1.240 553 K HN 0.652 nan 8.250 nan 0.000 0.453 554 K N -0.483 119.970 120.400 0.089 0.000 2.403 554 K HA 0.093 4.411 4.320 -0.003 0.000 0.199 554 K C 0.334 177.002 176.600 0.113 0.000 1.199 554 K CA -0.169 56.161 56.287 0.072 0.000 0.924 554 K CB 0.353 32.873 32.500 0.033 0.000 1.137 554 K HN 0.073 nan 8.250 nan 0.000 0.510 555 N N 0.762 119.562 118.700 0.167 0.000 2.417 555 N HA 0.205 4.943 4.740 -0.003 0.000 0.274 555 N C 0.060 175.666 175.510 0.161 0.000 0.987 555 N CA 0.047 53.195 53.050 0.163 0.000 0.912 555 N CB 1.906 40.496 38.487 0.172 0.000 1.177 555 N HN 0.068 nan 8.380 nan 0.000 0.490 556 A N 3.883 126.772 122.820 0.115 0.000 2.070 556 A HA -0.082 4.236 4.320 -0.003 0.000 0.220 556 A C 1.503 179.148 177.584 0.103 0.000 1.159 556 A CA 1.193 53.291 52.037 0.101 0.000 0.656 556 A CB 0.007 19.052 19.000 0.076 0.000 0.800 556 A HN 0.575 nan 8.150 nan 0.000 0.453 557 K N -1.619 118.844 120.400 0.105 0.000 2.404 557 K HA 0.141 4.459 4.320 -0.003 0.000 0.194 557 K C -0.538 176.141 176.600 0.132 0.000 1.023 557 K CA -0.010 56.330 56.287 0.088 0.000 1.094 557 K CB -0.223 32.309 32.500 0.053 0.000 0.841 557 K HN 0.587 nan 8.250 nan 0.000 0.523 558 Y N 1.258 121.585 120.300 0.046 0.000 2.377 558 Y HA 0.300 4.848 4.550 -0.003 0.000 0.339 558 Y C -0.728 175.246 175.900 0.124 0.000 1.011 558 Y CA -1.057 57.102 58.100 0.097 0.000 1.093 558 Y CB 1.379 39.899 38.460 0.099 0.000 1.201 558 Y HN -0.044 nan 8.280 nan 0.000 0.455 559 E N 4.854 124.889 120.200 -0.274 0.000 2.256 559 E HA 0.190 4.538 4.350 -0.003 0.000 0.268 559 E C -1.626 174.797 176.600 -0.295 0.000 0.877 559 E CA -0.799 55.515 56.400 -0.144 0.000 0.757 559 E CB 1.288 30.946 29.700 -0.070 0.000 1.183 559 E HN 0.769 nan 8.360 nan 0.000 0.418 560 E N 6.304 126.457 120.200 -0.079 0.000 2.089 560 E HA 0.271 4.619 4.350 -0.003 0.000 0.284 560 E C -2.112 174.351 176.600 -0.228 0.000 1.023 560 E CA -2.072 54.219 56.400 -0.182 0.000 0.819 560 E CB 0.804 30.267 29.700 -0.395 0.000 1.076 560 E HN 0.276 nan 8.360 nan 0.000 0.396 561 P HA 0.135 nan 4.420 nan 0.000 0.276 561 P C -0.250 176.790 177.300 -0.433 0.000 1.244 561 P CA -0.261 62.557 63.100 -0.470 0.000 0.801 561 P CB 1.091 32.162 31.700 -1.049 0.000 1.006 562 R N 0.633 120.949 120.500 -0.306 0.000 2.246 562 R HA 0.077 4.415 4.340 -0.003 0.000 0.199 562 R C 1.566 177.798 176.300 -0.114 0.000 0.984 562 R CA 0.948 56.957 56.100 -0.152 0.000 1.015 562 R CB -0.412 29.871 30.300 -0.027 0.000 0.930 562 R HN 0.534 nan 8.270 nan 0.000 0.475 563 F N -1.335 118.612 119.950 -0.006 0.000 2.765 563 F HA 0.378 4.903 4.527 -0.002 0.000 0.302 563 F C 0.239 176.043 175.800 0.007 0.000 1.111 563 F CA -0.662 57.337 58.000 -0.001 0.000 1.359 563 F CB 0.299 39.296 39.000 -0.005 0.000 1.097 563 F HN -0.277 nan 8.300 nan 0.000 0.577 564 S N -0.203 115.307 115.700 -0.317 0.000 2.537 564 S HA 0.396 4.864 4.470 -0.003 0.000 0.271 564 S C -0.098 174.433 174.600 -0.115 0.000 1.148 564 S CA -0.810 57.313 58.200 -0.128 0.000 0.868 564 S CB 1.563 64.697 63.200 -0.109 0.000 1.115 564 S HN 0.253 nan 8.310 nan 0.000 0.461 565 K N 1.128 121.522 120.400 -0.010 0.000 2.353 565 K HA 0.130 4.448 4.320 -0.003 0.000 0.195 565 K C 1.107 177.748 176.600 0.068 0.000 1.031 565 K CA 0.734 57.045 56.287 0.039 0.000 1.079 565 K CB 0.365 32.889 32.500 0.039 0.000 0.857 565 K HN 0.715 nan 8.250 nan 0.000 0.535 566 T N -2.214 112.365 114.554 0.041 0.000 3.085 566 T HA 0.230 4.578 4.350 -0.003 0.000 0.264 566 T C 0.098 174.812 174.700 0.023 0.000 1.019 566 T CA -0.432 61.685 62.100 0.028 0.000 0.910 566 T CB 0.190 69.072 68.868 0.024 0.000 1.059 566 T HN -0.080 nan 8.240 nan 0.000 0.542 567 E N 0.988 121.210 120.200 0.036 0.000 2.256 567 E HA 0.634 4.982 4.350 -0.003 0.000 0.267 567 E C -1.304 175.358 176.600 0.103 0.000 0.892 567 E CA -1.246 55.160 56.400 0.009 0.000 0.775 567 E CB 1.908 31.596 29.700 -0.020 0.000 1.207 567 E HN 0.468 nan 8.360 nan 0.000 0.420 568 F N -1.195 118.730 119.950 -0.042 0.000 2.588 568 F HA 0.806 5.331 4.527 -0.002 0.000 0.314 568 F C -0.090 175.648 175.800 -0.104 0.000 1.069 568 F CA -1.149 56.777 58.000 -0.124 0.000 0.931 568 F CB 1.191 40.102 39.000 -0.149 0.000 1.260 568 F HN 0.385 nan 8.300 nan 0.000 0.465 569 G N 1.398 110.097 108.800 -0.169 0.000 2.372 569 G HA2 0.582 4.540 3.960 -0.003 0.000 0.323 569 G HA3 0.582 4.540 3.960 -0.003 0.000 0.323 569 G C -1.809 173.081 174.900 -0.017 0.000 1.152 569 G CA -0.911 44.117 45.100 -0.121 0.000 0.906 569 G HN 0.680 nan 8.290 nan 0.000 0.460 570 V N 1.605 121.574 119.914 0.092 0.000 2.495 570 V HA 0.404 4.522 4.120 -0.003 0.000 0.298 570 V C 0.204 176.285 176.094 -0.023 0.000 1.031 570 V CA -0.658 61.682 62.300 0.066 0.000 0.871 570 V CB 2.047 33.921 31.823 0.085 0.000 0.988 570 V HN 0.744 nan 8.190 nan 0.000 0.432 571 T N 4.987 119.519 114.554 -0.038 0.000 2.794 571 T HA 0.346 4.694 4.350 -0.003 0.000 0.304 571 T C -0.058 174.634 174.700 -0.013 0.000 0.973 571 T CA -0.130 61.974 62.100 0.008 0.000 0.972 571 T CB -0.530 68.359 68.868 0.035 0.000 0.952 571 T HN 0.543 nan 8.240 nan 0.000 0.509 572 H N 1.867 121.042 119.070 0.175 0.000 2.509 572 H HA 0.109 4.663 4.556 -0.003 0.000 0.359 572 H C 1.225 176.602 175.328 0.082 0.000 1.253 572 H CA -0.626 55.558 56.048 0.227 0.000 1.373 572 H CB 0.729 30.721 29.762 0.382 0.000 1.555 572 H HN 0.715 nan 8.280 nan 0.000 0.586 573 Y N -0.051 120.334 120.300 0.142 0.000 2.193 573 Y HA -0.132 4.417 4.550 -0.003 0.000 0.285 573 Y C 1.845 177.662 175.900 -0.138 0.000 1.166 573 Y CA 1.249 59.349 58.100 0.000 0.000 1.181 573 Y CB -0.697 37.761 38.460 -0.004 0.000 0.976 573 Y HN 0.452 nan 8.280 nan 0.000 0.520 574 A N 0.386 122.388 122.820 -1.364 0.000 2.275 574 A HA 0.587 4.905 4.320 -0.003 0.000 0.212 574 A C 1.142 178.294 177.584 -0.721 0.000 1.201 574 A CA 0.578 51.759 52.037 -1.426 0.000 0.843 574 A CB -0.933 16.544 19.000 -2.539 0.000 0.873 574 A HN 1.052 nan 8.150 nan 0.000 0.492 575 G N -1.289 107.318 108.800 -0.322 0.000 2.317 575 G HA2 0.201 4.159 3.960 -0.003 0.000 0.445 575 G HA3 0.201 4.159 3.960 -0.003 0.000 0.445 575 G C -0.789 174.173 174.900 0.102 0.000 1.486 575 G CA -0.495 44.557 45.100 -0.079 0.000 0.991 575 G HN 0.404 nan 8.290 nan 0.000 0.660 576 Q N -0.639 119.201 119.800 0.067 0.000 2.364 576 Q HA 0.528 4.866 4.340 -0.003 0.000 0.267 576 Q C -0.425 175.620 176.000 0.076 0.000 0.999 576 Q CA -0.218 55.634 55.803 0.081 0.000 0.886 576 Q CB 1.058 29.814 28.738 0.031 0.000 1.243 576 Q HN 0.617 nan 8.270 nan 0.000 0.415 577 V N 4.870 124.815 119.914 0.053 0.000 2.588 577 V HA 0.346 4.464 4.120 -0.003 0.000 0.304 577 V C -0.369 175.483 176.094 -0.403 0.000 1.042 577 V CA -0.866 61.310 62.300 -0.207 0.000 0.877 577 V CB 1.905 33.533 31.823 -0.324 0.000 0.996 577 V HN 0.861 nan 8.190 nan 0.000 0.425 578 M N 4.488 123.848 119.600 -0.399 0.000 2.144 578 M HA 0.480 4.958 4.480 -0.003 0.000 0.356 578 M C -1.188 174.790 176.300 -0.537 0.000 1.217 578 M CA -0.283 54.815 55.300 -0.337 0.000 1.087 578 M CB 0.822 33.382 32.600 -0.068 0.000 1.609 578 M HN 0.567 nan 8.290 nan 0.000 0.467 579 Y N 1.238 121.284 120.300 -0.423 0.000 2.331 579 Y HA 0.315 4.864 4.550 -0.003 0.000 0.338 579 Y C 0.433 176.143 175.900 -0.316 0.000 0.992 579 Y CA -0.920 56.939 58.100 -0.401 0.000 1.121 579 Y CB 1.004 39.019 38.460 -0.743 0.000 1.184 579 Y HN 0.513 nan 8.280 nan 0.000 0.469 580 E N 2.694 122.944 120.200 0.083 0.000 2.259 580 E HA 0.140 4.488 4.350 -0.003 0.000 0.281 580 E C 0.065 176.681 176.600 0.026 0.000 1.037 580 E CA 0.036 56.476 56.400 0.067 0.000 0.854 580 E CB 0.798 30.568 29.700 0.116 0.000 1.051 580 E HN 0.662 nan 8.360 nan 0.000 0.409 581 I N 3.286 123.760 120.570 -0.161 0.000 3.111 581 I HA -0.026 4.142 4.170 -0.003 0.000 0.272 581 I C 0.858 176.922 176.117 -0.088 0.000 1.268 581 I CA 0.553 61.579 61.300 -0.457 0.000 1.467 581 I CB -0.329 37.476 38.000 -0.324 0.000 1.087 581 I HN 0.650 nan 8.210 nan 0.000 0.467 582 Q N 1.193 121.039 119.800 0.077 0.000 2.263 582 Q HA -0.090 4.248 4.340 -0.003 0.000 0.289 582 Q C -0.030 176.115 176.000 0.242 0.000 1.061 582 Q CA 0.765 56.639 55.803 0.119 0.000 0.927 582 Q CB 0.243 29.025 28.738 0.073 0.000 1.154 582 Q HN 0.361 nan 8.270 nan 0.000 0.378 583 D N 2.498 123.006 120.400 0.180 0.000 3.028 583 D HA -0.224 4.414 4.640 -0.003 0.000 0.207 583 D C -0.055 176.368 176.300 0.204 0.000 1.100 583 D CA 0.949 55.040 54.000 0.152 0.000 0.995 583 D CB -1.282 39.574 40.800 0.093 0.000 1.108 583 D HN 0.680 nan 8.370 nan 0.000 0.421 584 W N 1.139 122.420 121.300 -0.031 0.000 2.358 584 W HA 0.043 4.701 4.660 -0.002 0.000 0.303 584 W C 2.551 178.953 176.519 -0.195 0.000 1.208 584 W CA 0.904 58.180 57.345 -0.116 0.000 1.274 584 W CB -0.865 28.567 29.460 -0.046 0.000 1.138 584 W HN 0.178 nan 8.180 nan 0.000 0.515 585 L N -0.493 120.795 121.223 0.107 0.000 2.017 585 L HA -0.195 4.143 4.340 -0.003 0.000 0.208 585 L C 2.346 179.205 176.870 -0.020 0.000 1.073 585 L CA 1.488 56.341 54.840 0.022 0.000 0.745 585 L CB -1.007 41.077 42.059 0.041 0.000 0.894 585 L HN -0.002 nan 8.230 nan 0.000 0.432 586 E N 0.477 120.677 120.200 0.000 0.000 2.049 586 E HA -0.266 4.082 4.350 -0.003 0.000 0.198 586 E C 2.242 178.815 176.600 -0.044 0.000 1.007 586 E CA 1.549 57.943 56.400 -0.009 0.000 0.809 586 E CB 0.033 29.738 29.700 0.010 0.000 0.749 586 E HN 0.385 nan 8.360 nan 0.000 0.450 587 K N 0.318 120.666 120.400 -0.085 0.000 2.063 587 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 587 K C 2.026 178.484 176.600 -0.236 0.000 1.048 587 K CA 1.423 57.623 56.287 -0.144 0.000 0.928 587 K CB -0.176 32.206 32.500 -0.196 0.000 0.713 587 K HN -0.007 nan 8.250 nan 0.000 0.442 588 N N 1.037 119.513 118.700 -0.375 0.000 2.216 588 N HA -0.091 4.647 4.740 -0.003 0.000 0.183 588 N C 1.278 176.728 175.510 -0.100 0.000 1.017 588 N CA 1.265 54.111 53.050 -0.340 0.000 0.861 588 N CB 0.208 38.460 38.487 -0.390 0.000 0.986 588 N HN 0.067 nan 8.380 nan 0.000 0.428 589 K N -0.188 120.178 120.400 -0.057 0.000 2.217 589 K HA -0.077 4.241 4.320 -0.003 0.000 0.202 589 K C -0.196 176.414 176.600 0.017 0.000 1.051 589 K CA 0.625 56.918 56.287 0.009 0.000 0.952 589 K CB -0.044 32.470 32.500 0.022 0.000 0.736 589 K HN 0.122 nan 8.250 nan 0.000 0.453 590 D N 1.008 121.404 120.400 -0.007 0.000 2.740 590 D HA -0.103 4.536 4.640 -0.003 0.000 0.231 590 D C -2.449 173.844 176.300 -0.011 0.000 1.194 590 D CA 0.112 54.109 54.000 -0.004 0.000 0.673 590 D CB -0.108 40.695 40.800 0.004 0.000 0.995 590 D HN 0.173 nan 8.370 nan 0.000 0.411 591 P HA 0.384 nan 4.420 nan 0.000 0.277 591 P C -0.672 176.620 177.300 -0.013 0.000 1.240 591 P CA -0.711 62.391 63.100 0.004 0.000 0.798 591 P CB 1.319 33.036 31.700 0.028 0.000 0.979 592 L N 1.744 122.952 121.223 -0.026 0.000 2.464 592 L HA 0.293 4.631 4.340 -0.003 0.000 0.266 592 L C -0.399 176.478 176.870 0.011 0.000 0.965 592 L CA -0.554 54.279 54.840 -0.012 0.000 0.833 592 L CB 1.996 44.035 42.059 -0.034 0.000 1.296 592 L HN 0.218 nan 8.230 nan 0.000 0.405 593 Q N 3.616 123.433 119.800 0.029 0.000 2.274 593 Q HA 0.055 4.393 4.340 -0.003 0.000 0.280 593 Q C 0.596 176.627 176.000 0.052 0.000 1.047 593 Q CA 0.344 56.171 55.803 0.041 0.000 0.907 593 Q CB 1.111 29.872 28.738 0.039 0.000 1.171 593 Q HN 0.757 nan 8.270 nan 0.000 0.381 594 Q N 1.741 121.577 119.800 0.059 0.000 2.197 594 Q HA -0.219 4.119 4.340 -0.003 0.000 0.207 594 Q C 0.691 176.730 176.000 0.065 0.000 0.984 594 Q CA 1.391 57.235 55.803 0.069 0.000 0.869 594 Q CB 0.160 28.945 28.738 0.079 0.000 0.906 594 Q HN 0.543 nan 8.270 nan 0.000 0.426 595 D N 0.499 120.931 120.400 0.054 0.000 2.219 595 D HA -0.077 4.562 4.640 -0.003 0.000 0.205 595 D C 1.767 178.100 176.300 0.056 0.000 0.970 595 D CA 0.726 54.752 54.000 0.044 0.000 0.851 595 D CB -0.016 40.804 40.800 0.034 0.000 0.943 595 D HN 0.210 nan 8.370 nan 0.000 0.488 596 L N 0.453 121.721 121.223 0.075 0.000 2.056 596 L HA -0.103 4.235 4.340 -0.003 0.000 0.207 596 L C 2.257 179.197 176.870 0.117 0.000 1.078 596 L CA 1.022 55.927 54.840 0.109 0.000 0.749 596 L CB -0.234 41.876 42.059 0.084 0.000 0.901 596 L HN 0.009 nan 8.230 nan 0.000 0.433 597 E N 0.143 120.418 120.200 0.126 0.000 2.072 597 E HA -0.186 4.163 4.350 -0.003 0.000 0.191 597 E C 2.352 179.000 176.600 0.081 0.000 0.985 597 E CA 0.915 57.427 56.400 0.188 0.000 0.801 597 E CB -0.086 29.747 29.700 0.223 0.000 0.750 597 E HN 0.442 nan 8.360 nan 0.000 0.452 598 L N 0.642 121.898 121.223 0.056 0.000 2.042 598 L HA -0.259 4.080 4.340 -0.003 0.000 0.210 598 L C 2.867 179.710 176.870 -0.045 0.000 1.076 598 L CA 0.987 55.836 54.840 0.015 0.000 0.749 598 L CB -0.655 41.414 42.059 0.018 0.000 0.893 598 L HN 0.365 nan 8.230 nan 0.000 0.432 599 C N 0.010 119.279 119.300 -0.051 0.000 2.413 599 C HA -0.217 4.241 4.460 -0.003 0.000 0.276 599 C C 2.675 177.461 174.990 -0.341 0.000 1.236 599 C CA 0.722 59.649 59.018 -0.151 0.000 1.735 599 C CB -0.901 26.779 27.740 -0.099 0.000 2.031 599 C HN 0.460 nan 8.230 nan 0.000 0.474 600 F N 1.068 120.712 119.950 -0.509 0.000 2.456 600 F HA 0.117 4.642 4.527 -0.003 0.000 0.298 600 F C 2.390 177.843 175.800 -0.578 0.000 1.104 600 F CA 1.176 58.682 58.000 -0.824 0.000 1.435 600 F CB -0.370 37.498 39.000 -1.887 0.000 1.078 600 F HN 0.224 nan 8.300 nan 0.000 0.546 601 K N -0.154 120.127 120.400 -0.199 0.000 2.209 601 K HA -0.139 4.179 4.320 -0.003 0.000 0.204 601 K C 0.573 177.137 176.600 -0.059 0.000 1.048 601 K CA 1.212 57.481 56.287 -0.029 0.000 0.940 601 K CB -0.143 32.380 32.500 0.039 0.000 0.729 601 K HN 0.112 nan 8.250 nan 0.000 0.451 602 D N 0.570 120.900 120.400 -0.118 0.000 2.325 602 D HA -0.006 4.632 4.640 -0.003 0.000 0.234 602 D C 0.079 176.299 176.300 -0.134 0.000 1.122 602 D CA 0.243 54.179 54.000 -0.107 0.000 0.850 602 D CB 0.178 40.911 40.800 -0.112 0.000 0.921 602 D HN -0.066 nan 8.370 nan 0.000 0.513 603 S N 0.040 115.644 115.700 -0.161 0.000 2.568 603 S HA 0.040 4.508 4.470 -0.003 0.000 0.282 603 S C 1.516 176.073 174.600 -0.070 0.000 1.338 603 S CA -0.251 57.861 58.200 -0.147 0.000 1.045 603 S CB 0.690 63.825 63.200 -0.107 0.000 0.873 603 S HN 0.227 nan 8.310 nan 0.000 0.516 604 S N 2.343 118.010 115.700 -0.054 0.000 2.603 604 S HA 0.081 4.549 4.470 -0.003 0.000 0.220 604 S C 0.329 174.923 174.600 -0.010 0.000 0.967 604 S CA -0.214 57.969 58.200 -0.028 0.000 0.920 604 S CB -0.160 63.025 63.200 -0.025 0.000 0.773 604 S HN 0.787 nan 8.310 nan 0.000 0.529 605 D N 1.203 121.602 120.400 -0.002 0.000 2.225 605 D HA 0.235 4.873 4.640 -0.003 0.000 0.248 605 D C 0.171 176.465 176.300 -0.010 0.000 1.096 605 D CA -0.252 53.753 54.000 0.007 0.000 0.863 605 D CB 0.948 41.771 40.800 0.039 0.000 1.156 605 D HN 0.235 nan 8.370 nan 0.000 0.450 606 N N 1.654 120.342 118.700 -0.021 0.000 2.331 606 N HA -0.101 4.637 4.740 -0.003 0.000 0.180 606 N C 1.692 177.147 175.510 -0.093 0.000 1.019 606 N CA 0.441 53.472 53.050 -0.031 0.000 0.881 606 N CB 0.433 38.916 38.487 -0.007 0.000 0.972 606 N HN 0.185 nan 8.380 nan 0.000 0.435 607 V N 0.324 120.138 119.914 -0.165 0.000 2.302 607 V HA -0.127 3.991 4.120 -0.003 0.000 0.243 607 V C 2.248 178.165 176.094 -0.296 0.000 1.036 607 V CA 1.035 63.088 62.300 -0.410 0.000 1.020 607 V CB -0.444 31.026 31.823 -0.588 0.000 0.657 607 V HN 0.093 nan 8.190 nan 0.000 0.453 608 V N 0.363 120.225 119.914 -0.087 0.000 2.278 608 V HA -0.347 3.771 4.120 -0.003 0.000 0.251 608 V C 2.619 178.810 176.094 0.163 0.000 1.062 608 V CA 2.824 65.184 62.300 0.099 0.000 1.038 608 V CB -1.285 30.654 31.823 0.193 0.000 0.646 608 V HN 0.629 nan 8.190 nan 0.000 0.447 609 T N -0.298 114.295 114.554 0.065 0.000 2.699 609 T HA -0.275 4.074 4.350 -0.003 0.000 0.268 609 T C 1.894 176.635 174.700 0.068 0.000 1.036 609 T CA 1.951 64.094 62.100 0.072 0.000 1.147 609 T CB -0.295 68.585 68.868 0.020 0.000 0.862 609 T HN 0.531 nan 8.240 nan 0.000 0.446 610 K N 0.801 121.186 120.400 -0.025 0.000 2.097 610 K HA 0.090 4.408 4.320 -0.003 0.000 0.205 610 K C 2.212 178.772 176.600 -0.065 0.000 1.050 610 K CA 0.873 57.132 56.287 -0.047 0.000 0.938 610 K CB -0.337 32.100 32.500 -0.105 0.000 0.718 610 K HN 0.284 nan 8.250 nan 0.000 0.442 611 L N -0.370 120.783 121.223 -0.116 0.000 2.187 611 L HA -0.155 4.183 4.340 -0.003 0.000 0.213 611 L C 1.670 178.319 176.870 -0.369 0.000 1.100 611 L CA 1.269 55.974 54.840 -0.226 0.000 0.765 611 L CB -0.256 41.663 42.059 -0.233 0.000 0.904 611 L HN 0.147 nan 8.230 nan 0.000 0.437 612 F N -1.281 118.638 119.950 -0.052 0.000 2.694 612 F HA 0.102 4.627 4.527 -0.003 0.000 0.292 612 F C 2.079 177.871 175.800 -0.014 0.000 1.121 612 F CA 0.155 58.140 58.000 -0.026 0.000 1.352 612 F CB 0.108 39.115 39.000 0.012 0.000 1.107 612 F HN 0.028 nan 8.300 nan 0.000 0.597 613 N N -0.740 118.032 118.700 0.119 0.000 2.294 613 N HA -0.023 4.715 4.740 -0.003 0.000 0.186 613 N C -0.176 175.357 175.510 0.037 0.000 1.107 613 N CA 0.350 53.446 53.050 0.076 0.000 0.884 613 N CB 0.218 38.747 38.487 0.070 0.000 1.030 613 N HN 0.089 nan 8.380 nan 0.000 0.482 614 D N 2.809 123.220 120.400 0.019 0.000 2.339 614 D HA 0.121 4.760 4.640 -0.003 0.000 0.241 614 D C -1.543 174.757 176.300 0.000 0.000 1.183 614 D CA -2.070 51.940 54.000 0.016 0.000 0.859 614 D CB 1.604 42.422 40.800 0.030 0.000 1.067 614 D HN 0.023 nan 8.370 nan 0.000 0.484 615 P HA -0.112 nan 4.420 nan 0.000 0.222 615 P C 0.753 178.050 177.300 -0.005 0.000 1.147 615 P CA 0.618 63.719 63.100 0.002 0.000 0.790 615 P CB 0.408 32.117 31.700 0.015 0.000 0.780 616 N N -0.327 118.371 118.700 -0.003 0.000 2.396 616 N HA -0.009 4.729 4.740 -0.003 0.000 0.180 616 N C 1.813 177.313 175.510 -0.017 0.000 1.028 616 N CA 0.877 53.922 53.050 -0.007 0.000 0.893 616 N CB -0.101 38.382 38.487 -0.007 0.000 0.967 616 N HN 0.295 nan 8.380 nan 0.000 0.440 617 I N 0.049 120.605 120.570 -0.023 0.000 2.810 617 I HA 0.023 4.191 4.170 -0.003 0.000 0.262 617 I C 2.109 178.165 176.117 -0.101 0.000 1.131 617 I CA 0.328 61.600 61.300 -0.048 0.000 1.453 617 I CB 0.097 38.079 38.000 -0.031 0.000 1.161 617 I HN -0.035 nan 8.210 nan 0.000 0.444 618 A N 0.086 122.842 122.820 -0.107 0.000 1.956 618 A HA 0.339 4.657 4.320 -0.003 0.000 0.212 618 A C 1.572 179.087 177.584 -0.115 0.000 1.188 618 A CA 0.738 52.680 52.037 -0.158 0.000 0.675 618 A CB -0.672 18.247 19.000 -0.136 0.000 0.845 618 A HN 0.353 nan 8.150 nan 0.000 0.455 619 S N -0.086 115.579 115.700 -0.058 0.000 2.580 619 S HA 0.558 5.026 4.470 -0.003 0.000 0.274 619 S C 0.230 174.808 174.600 -0.037 0.000 1.329 619 S CA -0.304 57.879 58.200 -0.028 0.000 1.036 619 S CB 0.220 63.431 63.200 0.017 0.000 0.919 619 S HN 0.488 nan 8.310 nan 0.000 0.515 620 R N 1.317 121.794 120.500 -0.039 0.000 2.514 620 R HA 0.632 4.970 4.340 -0.003 0.000 0.301 620 R C 0.101 176.505 176.300 0.173 0.000 0.962 620 R CA -0.469 55.630 56.100 -0.003 0.000 0.882 620 R CB 1.233 31.412 30.300 -0.202 0.000 1.143 620 R HN 0.842 nan 8.270 nan 0.000 0.452 621 A N 2.436 125.343 122.820 0.146 0.000 2.448 621 A HA 0.414 4.733 4.320 -0.003 0.000 0.239 621 A C -0.246 177.465 177.584 0.212 0.000 1.080 621 A CA 0.076 52.203 52.037 0.150 0.000 0.779 621 A CB 0.151 19.211 19.000 0.099 0.000 1.026 621 A HN 0.785 nan 8.150 nan 0.000 0.499 622 K N 0.365 120.840 120.400 0.126 0.000 2.206 622 K HA 0.670 4.989 4.320 -0.003 0.000 0.264 622 K C -0.164 176.458 176.600 0.035 0.000 0.967 622 K CA -0.128 56.192 56.287 0.055 0.000 0.844 622 K CB 0.718 33.204 32.500 -0.023 0.000 1.099 622 K HN 1.538 nan 8.250 nan 0.000 0.441 623 K N 1.398 121.814 120.400 0.027 0.000 2.257 623 K HA 0.606 4.924 4.320 -0.003 0.000 0.270 623 K C 1.408 178.000 176.600 -0.013 0.000 1.098 623 K CA 0.163 56.461 56.287 0.018 0.000 0.943 623 K CB -0.213 32.308 32.500 0.036 0.000 1.316 623 K HN 2.190 nan 8.250 nan 0.000 0.447 624 G N 1.728 110.519 108.800 -0.016 0.000 2.704 624 G HA2 -0.295 3.664 3.960 -0.003 0.000 0.344 624 G HA3 -0.295 3.664 3.960 -0.003 0.000 0.344 624 G C 1.623 176.485 174.900 -0.064 0.000 1.200 624 G CA 1.752 46.835 45.100 -0.029 0.000 0.962 624 G HN 1.851 nan 8.290 nan 0.000 0.552 625 A N 0.169 122.951 122.820 -0.064 0.000 2.169 625 A HA 0.347 4.666 4.320 -0.003 0.000 0.212 625 A C 1.055 178.545 177.584 -0.156 0.000 1.153 625 A CA 1.239 53.220 52.037 -0.094 0.000 0.756 625 A CB -0.090 nan 19.000 nan 0.000 0.813 625 A HN 0.571 nan 8.150 nan 0.000 0.471 626 N N -0.926 117.691 118.700 -0.139 0.000 2.292 626 N HA 0.447 5.185 4.740 -0.003 0.000 0.303 626 N C -1.414 174.006 175.510 -0.150 0.000 1.140 626 N CA -0.527 52.429 53.050 -0.156 0.000 0.788 626 N CB 1.052 39.523 38.487 -0.026 0.000 1.361 626 N HN 0.054 nan 8.380 nan 0.000 0.489 627 F N 1.152 121.116 119.950 0.022 0.000 2.607 627 F HA 0.112 4.637 4.527 -0.003 0.000 0.374 627 F C 1.660 177.478 175.800 0.029 0.000 1.104 627 F CA -0.299 57.715 58.000 0.024 0.000 1.296 627 F CB 0.120 39.134 39.000 0.022 0.000 1.085 627 F HN 0.331 nan 8.300 nan 0.000 0.584 628 I N 3.732 124.442 120.570 0.233 0.000 2.996 628 I HA -0.125 4.043 4.170 -0.003 0.000 0.310 628 I C 0.894 177.097 176.117 0.142 0.000 1.225 628 I CA 0.186 61.578 61.300 0.153 0.000 1.442 628 I CB 0.113 38.190 38.000 0.128 0.000 1.334 628 I HN 0.808 nan 8.210 nan 0.000 0.550 629 T N 3.583 118.208 114.554 0.117 0.000 2.766 629 T HA 0.152 4.500 4.350 -0.003 0.000 0.295 629 T C 1.297 176.071 174.700 0.123 0.000 1.024 629 T CA -0.686 61.473 62.100 0.099 0.000 1.018 629 T CB 1.455 70.368 68.868 0.075 0.000 1.002 629 T HN 0.414 nan 8.240 nan 0.000 0.532 630 V N 1.668 121.655 119.914 0.121 0.000 2.343 630 V HA -0.120 3.999 4.120 -0.003 0.000 0.247 630 V C 3.119 179.403 176.094 0.317 0.000 1.051 630 V CA 2.178 64.605 62.300 0.212 0.000 1.036 630 V CB -1.725 30.247 31.823 0.248 0.000 0.654 630 V HN 1.089 nan 8.190 nan 0.000 0.451 631 A N 0.166 123.185 122.820 0.333 0.000 1.917 631 A HA -0.205 4.113 4.320 -0.003 0.000 0.219 631 A C 2.415 180.176 177.584 0.294 0.000 1.182 631 A CA 2.426 54.681 52.037 0.362 0.000 0.633 631 A CB -0.797 18.366 19.000 0.272 0.000 0.819 631 A HN 0.595 nan 8.150 nan 0.000 0.448 632 A N -0.999 121.944 122.820 0.204 0.000 1.898 632 A HA -0.152 4.167 4.320 -0.003 0.000 0.216 632 A C 2.113 179.789 177.584 0.153 0.000 1.181 632 A CA 1.535 53.669 52.037 0.161 0.000 0.620 632 A CB -0.532 18.540 19.000 0.120 0.000 0.819 632 A HN 0.654 nan 8.150 nan 0.000 0.442 633 Q N -1.717 118.181 119.800 0.162 0.000 2.061 633 Q HA -0.235 4.103 4.340 -0.003 0.000 0.204 633 Q C 2.028 178.113 176.000 0.142 0.000 0.984 633 Q CA 1.971 57.858 55.803 0.141 0.000 0.846 633 Q CB -0.474 28.352 28.738 0.146 0.000 0.902 633 Q HN 0.833 nan 8.270 nan 0.000 0.421 634 Y N 1.798 122.161 120.300 0.104 0.000 2.081 634 Y HA -0.332 4.216 4.550 -0.003 0.000 0.280 634 Y C 2.419 178.358 175.900 0.065 0.000 1.163 634 Y CA 2.056 60.202 58.100 0.077 0.000 1.135 634 Y CB -0.217 38.282 38.460 0.065 0.000 0.970 634 Y HN -0.195 nan 8.280 nan 0.000 0.498 635 K N 0.429 120.896 120.400 0.112 0.000 2.057 635 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 635 K C 1.888 178.446 176.600 -0.070 0.000 1.049 635 K CA 1.758 58.063 56.287 0.030 0.000 0.931 635 K CB -0.567 32.039 32.500 0.177 0.000 0.714 635 K HN 0.667 nan 8.250 nan 0.000 0.440 636 E N 0.586 120.774 120.200 -0.021 0.000 2.051 636 E HA -0.223 4.125 4.350 -0.003 0.000 0.192 636 E C 2.469 179.024 176.600 -0.075 0.000 0.991 636 E CA 1.357 57.743 56.400 -0.023 0.000 0.799 636 E CB -0.157 29.554 29.700 0.018 0.000 0.748 636 E HN 0.521 nan 8.360 nan 0.000 0.449 637 Q N 0.417 120.152 119.800 -0.108 0.000 2.061 637 Q HA -0.185 4.154 4.340 -0.003 0.000 0.204 637 Q C 2.381 178.194 176.000 -0.312 0.000 0.984 637 Q CA 1.062 56.797 55.803 -0.113 0.000 0.846 637 Q CB -0.185 28.533 28.738 -0.033 0.000 0.902 637 Q HN 0.169 nan 8.270 nan 0.000 0.421 638 L N 0.634 121.554 121.223 -0.504 0.000 2.017 638 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 638 L C 2.183 178.871 176.870 -0.303 0.000 1.073 638 L CA 2.103 56.626 54.840 -0.530 0.000 0.745 638 L CB -0.734 40.941 42.059 -0.641 0.000 0.894 638 L HN 0.134 nan 8.230 nan 0.000 0.432 639 A N -0.939 121.766 122.820 -0.190 0.000 1.902 639 A HA -0.229 4.090 4.320 -0.003 0.000 0.217 639 A C 2.526 180.049 177.584 -0.102 0.000 1.181 639 A CA 2.111 54.086 52.037 -0.103 0.000 0.623 639 A CB -1.207 17.768 19.000 -0.042 0.000 0.818 639 A HN 0.671 nan 8.150 nan 0.000 0.443 640 S N -0.183 115.459 115.700 -0.097 0.000 2.368 640 S HA -0.181 4.288 4.470 -0.003 0.000 0.225 640 S C 1.931 176.456 174.600 -0.126 0.000 1.030 640 S CA 1.552 59.708 58.200 -0.074 0.000 0.999 640 S CB -0.671 62.514 63.200 -0.025 0.000 0.844 640 S HN 0.582 nan 8.310 nan 0.000 0.459 641 L N 1.411 122.522 121.223 -0.187 0.000 1.989 641 L HA 0.016 4.354 4.340 -0.003 0.000 0.211 641 L C 2.474 179.151 176.870 -0.322 0.000 1.071 641 L CA 2.099 56.764 54.840 -0.291 0.000 0.749 641 L CB -0.922 40.891 42.059 -0.410 0.000 0.890 641 L HN 0.242 nan 8.230 nan 0.000 0.431 642 M N -0.312 119.127 119.600 -0.268 0.000 2.202 642 M HA -0.128 4.350 4.480 -0.003 0.000 0.262 642 M C 2.405 178.625 176.300 -0.134 0.000 1.063 642 M CA 1.723 56.886 55.300 -0.229 0.000 1.097 642 M CB -1.903 30.611 32.600 -0.143 0.000 1.382 642 M HN 0.493 nan 8.290 nan 0.000 0.413 643 A N -0.226 122.536 122.820 -0.097 0.000 1.873 643 A HA -0.126 4.192 4.320 -0.003 0.000 0.215 643 A C 2.354 179.914 177.584 -0.040 0.000 1.186 643 A CA 2.192 54.206 52.037 -0.039 0.000 0.616 643 A CB -1.124 17.861 19.000 -0.025 0.000 0.823 643 A HN 0.454 nan 8.150 nan 0.000 0.442 644 T N 0.711 115.203 114.554 -0.104 0.000 2.720 644 T HA -0.108 4.240 4.350 -0.003 0.000 0.268 644 T C 1.759 176.423 174.700 -0.060 0.000 1.037 644 T CA 1.514 63.559 62.100 -0.092 0.000 1.144 644 T CB -0.412 68.301 68.868 -0.259 0.000 0.864 644 T HN 0.379 nan 8.240 nan 0.000 0.444 645 L N 1.007 122.115 121.223 -0.191 0.000 2.141 645 L HA -0.091 4.247 4.340 -0.003 0.000 0.209 645 L C 2.882 179.775 176.870 0.038 0.000 1.094 645 L CA 1.098 55.836 54.840 -0.170 0.000 0.763 645 L CB -0.690 41.046 42.059 -0.538 0.000 0.908 645 L HN 0.215 nan 8.230 nan 0.000 0.437 646 E N -0.626 119.624 120.200 0.083 0.000 2.268 646 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 646 E C 2.117 178.798 176.600 0.135 0.000 0.995 646 E CA 1.192 57.702 56.400 0.183 0.000 0.836 646 E CB -0.627 29.171 29.700 0.164 0.000 0.763 646 E HN 0.737 nan 8.360 nan 0.000 0.491 647 T N -0.839 113.781 114.554 0.110 0.000 3.160 647 T HA -0.017 4.331 4.350 -0.003 0.000 0.257 647 T C 0.878 175.628 174.700 0.084 0.000 1.147 647 T CA 0.728 62.894 62.100 0.110 0.000 1.064 647 T CB -0.468 68.487 68.868 0.145 0.000 0.949 647 T HN 0.376 nan 8.240 nan 0.000 0.526 648 T N -0.438 114.164 114.554 0.080 0.000 2.924 648 T HA 0.541 4.890 4.350 -0.003 0.000 0.291 648 T C -0.825 173.881 174.700 0.010 0.000 1.045 648 T CA -1.091 61.025 62.100 0.026 0.000 1.015 648 T CB 1.593 70.502 68.868 0.069 0.000 1.103 648 T HN 0.090 nan 8.240 nan 0.000 0.496 649 N N 2.979 121.660 118.700 -0.033 0.000 2.414 649 N HA 0.403 5.141 4.740 -0.003 0.000 0.256 649 N C -2.487 172.917 175.510 -0.177 0.000 1.029 649 N CA -1.833 51.162 53.050 -0.091 0.000 0.948 649 N CB 0.878 39.312 38.487 -0.088 0.000 1.102 649 N HN 0.415 nan 8.380 nan 0.000 0.496 650 P HA 0.198 nan 4.420 nan 0.000 0.282 650 P C -1.218 175.727 177.300 -0.592 0.000 1.249 650 P CA -0.081 62.798 63.100 -0.369 0.000 0.806 650 P CB 1.039 32.472 31.700 -0.444 0.000 0.984 651 H N 1.922 120.827 119.070 -0.274 0.000 2.609 651 H HA 0.358 4.912 4.556 -0.003 0.000 0.344 651 H C -0.620 174.589 175.328 -0.198 0.000 1.040 651 H CA -0.315 55.658 56.048 -0.124 0.000 1.216 651 H CB 0.923 30.675 29.762 -0.016 0.000 1.529 651 H HN 0.315 nan 8.280 nan 0.000 0.519 652 F N 1.685 121.788 119.950 0.256 0.000 2.421 652 F HA 0.332 4.857 4.527 -0.003 0.000 0.337 652 F C 0.293 176.246 175.800 0.254 0.000 1.105 652 F CA -0.751 57.389 58.000 0.233 0.000 1.049 652 F CB 1.615 40.752 39.000 0.229 0.000 1.139 652 F HN 0.129 nan 8.300 nan 0.000 0.479 653 V N 4.517 124.640 119.914 0.349 0.000 2.487 653 V HA 0.525 4.643 4.120 -0.003 0.000 0.298 653 V C -0.555 175.664 176.094 0.207 0.000 1.028 653 V CA -1.008 61.454 62.300 0.270 0.000 0.860 653 V CB 1.715 33.644 31.823 0.177 0.000 0.991 653 V HN 0.521 nan 8.190 nan 0.000 0.427 654 R N 2.792 123.406 120.500 0.190 0.000 2.247 654 R HA 0.444 4.782 4.340 -0.003 0.000 0.329 654 R C -0.784 175.561 176.300 0.076 0.000 1.014 654 R CA -0.391 55.760 56.100 0.086 0.000 0.907 654 R CB 0.860 31.186 30.300 0.044 0.000 1.146 654 R HN 0.619 nan 8.270 nan 0.000 0.499 655 C N 4.106 123.436 119.300 0.051 0.000 2.527 655 C HA 0.495 4.954 4.460 -0.003 0.000 0.396 655 C C 0.535 175.522 174.990 -0.005 0.000 1.289 655 C CA -0.427 58.605 59.018 0.022 0.000 2.047 655 C CB -0.069 27.682 27.740 0.018 0.000 2.568 655 C HN 0.576 nan 8.230 nan 0.000 0.573 656 I N 4.434 124.984 120.570 -0.033 0.000 2.447 656 I HA 0.370 4.539 4.170 -0.003 0.000 0.287 656 I C 0.055 176.130 176.117 -0.070 0.000 1.023 656 I CA -0.508 60.763 61.300 -0.048 0.000 1.083 656 I CB 1.257 39.225 38.000 -0.053 0.000 1.245 656 I HN 0.629 nan 8.210 nan 0.000 0.434 657 I N 8.810 129.357 120.570 -0.038 0.000 2.441 657 I HA 0.201 4.369 4.170 -0.003 0.000 0.287 657 I C -1.081 175.033 176.117 -0.004 0.000 1.049 657 I CA -1.588 59.716 61.300 0.008 0.000 1.381 657 I CB 1.919 39.970 38.000 0.084 0.000 1.409 657 I HN 0.359 nan 8.210 nan 0.000 0.523 658 P HA -0.012 nan 4.420 nan 0.000 0.227 658 P C -0.971 176.338 177.300 0.015 0.000 1.161 658 P CA 0.926 63.996 63.100 -0.050 0.000 0.788 658 P CB 0.008 31.668 31.700 -0.067 0.000 0.822 659 N N -1.309 117.439 118.700 0.080 0.000 3.179 659 N HA 0.085 4.823 4.740 -0.003 0.000 0.250 659 N C -0.492 175.039 175.510 0.035 0.000 1.507 659 N CA -0.806 52.264 53.050 0.035 0.000 0.883 659 N CB -0.670 37.831 38.487 0.023 0.000 1.435 659 N HN -0.308 nan 8.380 nan 0.000 0.532 660 N N -0.968 117.726 118.700 -0.010 0.000 2.320 660 N HA 0.211 4.949 4.740 -0.003 0.000 0.237 660 N C -0.535 174.937 175.510 -0.063 0.000 1.129 660 N CA -0.274 52.766 53.050 -0.018 0.000 0.854 660 N CB 0.238 38.715 38.487 -0.016 0.000 1.083 660 N HN 0.661 nan 8.380 nan 0.000 0.504 661 K N -0.235 120.088 120.400 -0.128 0.000 2.477 661 K HA 0.189 4.508 4.320 -0.003 0.000 0.208 661 K C -0.353 176.041 176.600 -0.343 0.000 1.117 661 K CA -0.195 55.988 56.287 -0.173 0.000 1.039 661 K CB 0.607 33.032 32.500 -0.124 0.000 0.937 661 K HN 0.036 nan 8.250 nan 0.000 0.570 662 Q N 0.896 120.312 119.800 -0.641 0.000 2.475 662 Q HA -0.193 4.145 4.340 -0.003 0.000 0.280 662 Q C -0.932 174.375 176.000 -1.155 0.000 1.234 662 Q CA 0.555 55.487 55.803 -1.452 0.000 0.873 662 Q CB -1.635 26.666 28.738 -0.729 0.000 1.256 662 Q HN 0.347 nan 8.270 nan 0.000 0.475 663 L N 0.654 121.460 121.223 -0.695 0.000 2.334 663 L HA 0.614 4.952 4.340 -0.003 0.000 0.276 663 L C -1.803 175.107 176.870 0.068 0.000 1.014 663 L CA -2.291 52.416 54.840 -0.221 0.000 0.815 663 L CB 1.209 43.202 42.059 -0.110 0.000 1.268 663 L HN -0.110 nan 8.230 nan 0.000 0.428 664 P HA 0.065 nan 4.420 nan 0.000 0.274 664 P C 0.037 177.431 177.300 0.157 0.000 1.256 664 P CA -0.069 63.152 63.100 0.203 0.000 0.795 664 P CB 0.804 32.570 31.700 0.110 0.000 1.038 665 A N -0.259 122.652 122.820 0.152 0.000 2.748 665 A HA -0.223 4.096 4.320 -0.003 0.000 0.297 665 A C 0.517 178.203 177.584 0.170 0.000 1.508 665 A CA 1.592 53.707 52.037 0.131 0.000 0.799 665 A CB -2.541 16.481 19.000 0.037 0.000 1.011 665 A HN 0.650 nan 8.150 nan 0.000 0.500 666 K N -0.466 120.077 120.400 0.238 0.000 3.050 666 K HA 0.432 4.751 4.320 -0.003 0.000 0.185 666 K C -0.734 175.943 176.600 0.129 0.000 1.147 666 K CA -0.731 55.644 56.287 0.146 0.000 0.916 666 K CB 0.177 32.727 32.500 0.084 0.000 1.119 666 K HN 0.320 nan 8.250 nan 0.000 0.605 667 L N 2.938 124.232 121.223 0.119 0.000 2.433 667 L HA 0.173 4.511 4.340 -0.003 0.000 0.275 667 L C -0.474 176.455 176.870 0.098 0.000 1.128 667 L CA 0.802 55.662 54.840 0.033 0.000 0.875 667 L CB 0.578 42.628 42.059 -0.014 0.000 1.171 667 L HN 0.372 nan 8.230 nan 0.000 0.463 668 E N 3.330 123.562 120.200 0.055 0.000 2.151 668 E HA 0.149 4.498 4.350 -0.003 0.000 0.275 668 E C -0.065 176.512 176.600 -0.039 0.000 0.936 668 E CA -0.623 55.795 56.400 0.030 0.000 0.777 668 E CB 1.237 30.933 29.700 -0.007 0.000 1.108 668 E HN 0.551 nan 8.360 nan 0.000 0.401 669 D N 2.447 122.828 120.400 -0.031 0.000 2.084 669 D HA -0.189 4.449 4.640 -0.003 0.000 0.194 669 D C 1.659 177.731 176.300 -0.381 0.000 0.990 669 D CA 1.414 55.273 54.000 -0.234 0.000 0.826 669 D CB 0.121 40.913 40.800 -0.013 0.000 0.971 669 D HN 0.247 nan 8.370 nan 0.000 0.453 670 K N 0.758 121.038 120.400 -0.201 0.000 2.057 670 K HA -0.057 4.262 4.320 -0.003 0.000 0.206 670 K C 1.956 178.447 176.600 -0.182 0.000 1.050 670 K CA 0.596 56.776 56.287 -0.178 0.000 0.935 670 K CB -0.315 32.115 32.500 -0.115 0.000 0.715 670 K HN -0.078 nan 8.250 nan 0.000 0.439 671 V N 0.157 119.980 119.914 -0.152 0.000 2.252 671 V HA -0.278 3.840 4.120 -0.003 0.000 0.249 671 V C 2.246 178.237 176.094 -0.173 0.000 1.056 671 V CA 1.982 64.203 62.300 -0.130 0.000 1.022 671 V CB -0.425 31.347 31.823 -0.084 0.000 0.641 671 V HN 0.180 nan 8.190 nan 0.000 0.445 672 V N -0.635 119.131 119.914 -0.247 0.000 2.323 672 V HA -0.196 3.922 4.120 -0.003 0.000 0.244 672 V C 2.284 178.192 176.094 -0.311 0.000 1.041 672 V CA 1.837 63.971 62.300 -0.276 0.000 1.025 672 V CB -0.480 31.147 31.823 -0.327 0.000 0.656 672 V HN 0.422 nan 8.190 nan 0.000 0.451 673 L N -0.127 120.829 121.223 -0.446 0.000 2.079 673 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 673 L C 2.354 179.114 176.870 -0.184 0.000 1.081 673 L CA 1.519 56.166 54.840 -0.322 0.000 0.752 673 L CB -0.713 41.148 42.059 -0.331 0.000 0.896 673 L HN 0.343 nan 8.230 nan 0.000 0.433 674 D N -0.308 119.987 120.400 -0.174 0.000 2.123 674 D HA -0.212 4.426 4.640 -0.003 0.000 0.196 674 D C 2.312 178.529 176.300 -0.138 0.000 0.992 674 D CA 1.236 55.151 54.000 -0.142 0.000 0.833 674 D CB -0.079 40.633 40.800 -0.146 0.000 0.954 674 D HN 0.427 nan 8.370 nan 0.000 0.455 675 Q N -0.207 119.510 119.800 -0.139 0.000 2.046 675 Q HA -0.033 4.305 4.340 -0.003 0.000 0.200 675 Q C 2.558 178.511 176.000 -0.078 0.000 0.975 675 Q CA 0.670 56.404 55.803 -0.114 0.000 0.836 675 Q CB -0.052 28.626 28.738 -0.100 0.000 0.896 675 Q HN 0.304 nan 8.270 nan 0.000 0.428 676 L N 0.202 121.381 121.223 -0.074 0.000 2.046 676 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 676 L C 2.509 179.373 176.870 -0.009 0.000 1.077 676 L CA 1.206 56.030 54.840 -0.028 0.000 0.747 676 L CB -0.488 41.557 42.059 -0.024 0.000 0.896 676 L HN 0.168 nan 8.230 nan 0.000 0.432 677 R N 0.193 120.675 120.500 -0.030 0.000 2.096 677 R HA -0.216 4.123 4.340 -0.003 0.000 0.229 677 R C 2.575 178.879 176.300 0.006 0.000 1.134 677 R CA 2.133 58.228 56.100 -0.009 0.000 0.917 677 R CB -1.012 29.272 30.300 -0.026 0.000 0.832 677 R HN 0.615 nan 8.270 nan 0.000 0.430 678 C N -0.060 119.228 119.300 -0.020 0.000 2.432 678 C HA 0.069 4.527 4.460 -0.003 0.000 0.282 678 C C 1.795 176.848 174.990 0.104 0.000 1.388 678 C CA 0.214 59.254 59.018 0.037 0.000 1.777 678 C CB -1.305 26.391 27.740 -0.073 0.000 1.882 678 C HN 0.411 nan 8.230 nan 0.000 0.520 679 N N 1.211 119.915 118.700 0.006 0.000 2.459 679 N HA 0.127 4.865 4.740 -0.003 0.000 0.181 679 N C 1.435 176.842 175.510 -0.172 0.000 1.046 679 N CA 0.805 53.781 53.050 -0.123 0.000 0.904 679 N CB -0.254 38.129 38.487 -0.174 0.000 0.964 679 N HN 0.812 nan 8.380 nan 0.000 0.444 680 G N 0.747 109.560 108.800 0.021 0.000 2.198 680 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.257 680 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.257 680 G C 0.817 175.871 174.900 0.256 0.000 1.042 680 G CA 0.300 45.508 45.100 0.180 0.000 0.791 680 G HN 0.176 nan 8.290 nan 0.000 0.502 681 V N -0.423 119.597 119.914 0.176 0.000 2.295 681 V HA -0.165 3.953 4.120 -0.003 0.000 0.246 681 V C 2.888 179.209 176.094 0.378 0.000 1.049 681 V CA 2.378 64.886 62.300 0.347 0.000 1.024 681 V CB -0.435 31.535 31.823 0.245 0.000 0.648 681 V HN 0.408 nan 8.190 nan 0.000 0.447 682 L N -0.267 121.098 121.223 0.237 0.000 2.056 682 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 682 L C 2.436 179.453 176.870 0.246 0.000 1.078 682 L CA 1.747 56.707 54.840 0.200 0.000 0.749 682 L CB -0.812 41.328 42.059 0.134 0.000 0.901 682 L HN 0.294 nan 8.230 nan 0.000 0.433 683 E N -0.322 120.032 120.200 0.257 0.000 2.097 683 E HA -0.193 4.155 4.350 -0.003 0.000 0.196 683 E C 2.275 179.095 176.600 0.368 0.000 1.000 683 E CA 1.363 57.913 56.400 0.250 0.000 0.804 683 E CB -0.773 28.925 29.700 -0.003 0.000 0.740 683 E HN 0.477 nan 8.360 nan 0.000 0.454 684 G N 0.407 109.544 108.800 0.561 0.000 2.408 684 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.217 684 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.217 684 G C 1.612 176.757 174.900 0.408 0.000 1.150 684 G CA 0.744 46.164 45.100 0.534 0.000 0.776 684 G HN 0.174 nan 8.290 nan 0.000 0.542 685 I N 0.168 120.937 120.570 0.332 0.000 2.202 685 I HA -0.145 4.023 4.170 -0.003 0.000 0.242 685 I C 3.027 179.239 176.117 0.157 0.000 1.091 685 I CA 0.930 62.324 61.300 0.157 0.000 1.368 685 I CB -0.224 37.837 38.000 0.102 0.000 1.058 685 I HN 0.072 nan 8.210 nan 0.000 0.410 686 R N 0.365 120.992 120.500 0.212 0.000 2.091 686 R HA -0.199 4.139 4.340 -0.003 0.000 0.238 686 R C 2.373 178.843 176.300 0.283 0.000 1.136 686 R CA 1.611 57.860 56.100 0.249 0.000 0.959 686 R CB -0.627 29.875 30.300 0.336 0.000 0.856 686 R HN 0.266 nan 8.270 nan 0.000 0.437 687 I N 0.990 121.708 120.570 0.247 0.000 2.286 687 I HA -0.252 3.917 4.170 -0.003 0.000 0.248 687 I C 1.742 177.946 176.117 0.145 0.000 1.115 687 I CA 1.760 63.192 61.300 0.220 0.000 1.392 687 I CB -0.253 37.733 38.000 -0.023 0.000 1.065 687 I HN 0.094 nan 8.210 nan 0.000 0.418 688 T N 0.427 115.036 114.554 0.091 0.000 2.684 688 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 688 T C 2.074 176.788 174.700 0.023 0.000 1.036 688 T CA 1.848 63.975 62.100 0.044 0.000 1.148 688 T CB -0.247 68.641 68.868 0.033 0.000 0.863 688 T HN 0.352 nan 8.240 nan 0.000 0.436 689 R N 0.780 121.309 120.500 0.048 0.000 2.062 689 R HA 0.064 4.402 4.340 -0.003 0.000 0.231 689 R C 2.522 178.820 176.300 -0.002 0.000 1.136 689 R CA 1.172 57.284 56.100 0.021 0.000 0.948 689 R CB -0.051 30.276 30.300 0.044 0.000 0.845 689 R HN 0.319 nan 8.270 nan 0.000 0.430 690 K N -0.255 120.200 120.400 0.091 0.000 2.365 690 K HA 0.077 4.395 4.320 -0.003 0.000 0.197 690 K C 1.184 177.850 176.600 0.110 0.000 1.042 690 K CA 0.656 57.026 56.287 0.138 0.000 0.987 690 K CB 0.388 33.051 32.500 0.272 0.000 0.779 690 K HN 0.178 nan 8.250 nan 0.000 0.484 691 G N 0.329 109.133 108.800 0.007 0.000 2.574 691 G HA2 0.433 4.392 3.960 -0.003 0.000 0.248 691 G HA3 0.433 4.392 3.960 -0.003 0.000 0.248 691 G C -0.797 173.665 174.900 -0.729 0.000 1.422 691 G CA -0.606 44.362 45.100 -0.220 0.000 1.051 691 G HN 0.084 nan 8.290 nan 0.000 0.560 692 F N -0.421 119.494 119.950 -0.058 0.000 2.931 692 F HA 0.356 4.881 4.527 -0.003 0.000 0.375 692 F C -1.886 174.005 175.800 0.151 0.000 1.243 692 F CA -1.270 56.722 58.000 -0.013 0.000 1.206 692 F CB 2.452 41.359 39.000 -0.155 0.000 1.643 692 F HN 0.179 nan 8.300 nan 0.000 0.593 693 P HA -0.113 nan 4.420 nan 0.000 0.219 693 P C -0.409 176.950 177.300 0.098 0.000 1.146 693 P CA 1.370 64.542 63.100 0.120 0.000 0.808 693 P CB 0.233 31.960 31.700 0.045 0.000 0.779 694 N N 0.834 119.591 118.700 0.094 0.000 2.314 694 N HA 0.291 5.029 4.740 -0.003 0.000 0.294 694 N C -0.431 175.008 175.510 -0.119 0.000 1.029 694 N CA -0.502 52.543 53.050 -0.007 0.000 0.845 694 N CB 2.093 40.575 38.487 -0.008 0.000 1.321 694 N HN 0.006 nan 8.380 nan 0.000 0.481 695 R N -0.205 120.139 120.500 -0.260 0.000 2.515 695 R HA 0.544 4.882 4.340 -0.003 0.000 0.278 695 R C -1.623 174.449 176.300 -0.381 0.000 1.107 695 R CA -0.534 55.244 56.100 -0.538 0.000 0.945 695 R CB -0.046 29.490 30.300 -1.272 0.000 1.219 695 R HN 0.228 nan 8.270 nan 0.000 0.434 696 I N 1.388 121.757 120.570 -0.335 0.000 2.569 696 I HA 0.635 4.803 4.170 -0.003 0.000 0.296 696 I C 1.450 177.409 176.117 -0.263 0.000 1.028 696 I CA -1.239 59.926 61.300 -0.226 0.000 1.082 696 I CB 1.383 39.309 38.000 -0.124 0.000 1.264 696 I HN 0.733 nan 8.210 nan 0.000 0.429 697 I N 3.285 123.732 120.570 -0.205 0.000 2.710 697 I HA 0.450 4.618 4.170 -0.003 0.000 0.286 697 I C 0.521 176.579 176.117 -0.098 0.000 1.181 697 I CA -0.038 61.142 61.300 -0.199 0.000 1.430 697 I CB -0.984 36.956 38.000 -0.100 0.000 1.367 697 I HN 0.656 nan 8.210 nan 0.000 0.577 737 Y N -0.169 120.185 120.300 0.089 0.000 2.571 737 Y HA 0.919 5.468 4.550 -0.003 0.000 0.341 737 Y C -0.936 174.781 175.900 -0.305 0.000 1.076 737 Y CA -1.505 56.531 58.100 -0.107 0.000 1.029 737 Y CB 1.362 nan 38.460 nan 0.000 1.308 737 Y HN 0.276 nan 8.280 nan 0.000 0.461 738 R N 1.689 121.915 120.500 -0.457 0.000 2.604 738 R HA 0.561 4.899 4.340 -0.003 0.000 0.281 738 R C -2.164 173.917 176.300 -0.366 0.000 1.020 738 R CA -1.288 54.507 56.100 -0.510 0.000 0.899 738 R CB 1.496 31.346 30.300 -0.751 0.000 1.205 738 R HN 0.763 nan 8.270 nan 0.000 0.450 739 F N 1.042 121.029 119.950 0.062 0.000 2.313 739 F HA 0.454 4.979 4.527 -0.003 0.000 0.369 739 F C 1.423 177.342 175.800 0.198 0.000 1.109 739 F CA -0.517 57.614 58.000 0.218 0.000 1.132 739 F CB 1.620 40.716 39.000 0.161 0.000 1.291 739 F HN 0.539 nan 8.300 nan 0.000 0.496 740 G N 1.255 110.304 108.800 0.416 0.000 2.537 740 G HA2 0.448 4.407 3.960 -0.003 0.000 0.297 740 G HA3 0.448 4.407 3.960 -0.003 0.000 0.297 740 G C 1.159 176.250 174.900 0.318 0.000 1.310 740 G CA -0.134 45.129 45.100 0.272 0.000 1.027 740 G HN 0.621 nan 8.290 nan 0.000 0.505 741 I N -0.730 119.968 120.570 0.213 0.000 2.194 741 I HA -0.021 4.147 4.170 -0.003 0.000 0.246 741 I C 2.520 178.779 176.117 0.237 0.000 1.093 741 I CA 3.070 64.490 61.300 0.201 0.000 1.355 741 I CB -1.318 36.757 38.000 0.125 0.000 1.046 741 I HN 0.800 nan 8.210 nan 0.000 0.413 742 T N -4.285 110.320 114.554 0.087 0.000 3.058 742 T HA 0.417 4.765 4.350 -0.003 0.000 0.278 742 T C 0.282 174.649 174.700 -0.555 0.000 0.974 742 T CA -0.040 62.026 62.100 -0.056 0.000 0.893 742 T CB -0.046 68.814 68.868 -0.013 0.000 1.138 742 T HN 0.653 nan 8.240 nan 0.000 0.529 743 K N 0.633 120.579 120.400 -0.757 0.000 2.502 743 K HA 0.720 5.038 4.320 -0.003 0.000 0.257 743 K C -0.763 175.441 176.600 -0.661 0.000 0.938 743 K CA -0.684 55.112 56.287 -0.818 0.000 0.819 743 K CB 2.430 34.596 32.500 -0.556 0.000 1.333 743 K HN 0.191 nan 8.250 nan 0.000 0.434 744 I N 1.673 121.964 120.570 -0.464 0.000 2.474 744 I HA 0.582 4.750 4.170 -0.003 0.000 0.287 744 I C -0.710 175.279 176.117 -0.213 0.000 1.048 744 I CA 0.057 61.334 61.300 -0.038 0.000 1.383 744 I CB -0.403 nan 38.000 nan 0.000 1.412 744 I HN 0.503 nan 8.210 nan 0.000 0.531 745 F N 5.221 125.076 119.950 -0.158 0.000 2.518 745 F HA 0.796 5.321 4.527 -0.003 0.000 0.323 745 F C 0.092 175.842 175.800 -0.083 0.000 1.129 745 F CA -0.627 57.288 58.000 -0.142 0.000 0.920 745 F CB 1.698 40.521 39.000 -0.296 0.000 1.160 745 F HN 0.795 nan 8.300 nan 0.000 0.440 746 F N 2.303 122.386 119.950 0.222 0.000 2.563 746 F HA 0.767 5.292 4.527 -0.003 0.000 0.316 746 F C 0.259 176.238 175.800 0.300 0.000 1.076 746 F CA -1.632 56.518 58.000 0.249 0.000 0.921 746 F CB 1.240 nan 39.000 nan 0.000 1.209 746 F HN 0.527 nan 8.300 nan 0.000 0.462 747 R N 0.000 120.635 120.500 0.225 0.000 2.786 747 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 747 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 747 R CB 0.000 30.246 30.300 -0.091 0.000 0.687 747 R HN 0.000 nan 8.270 nan 0.000 0.535