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 2qez_1_C DATA FIRST_RESID 2 DATA SEQUENCE ILKTNLFGHT YQFKSITDVL AKANEEKSGD RLAGVAAESA EERVAAKVVL DATA SEQUENCE SKXTLGDLRN NPVVPYETDE VTRIIQDQVN DRIHDSIKNW TVEELREWIL DATA SEQUENCE DHKTTDADIK RVARGLTSEI IAAVTKLXSN LDLIYGAKKI RVIAHANTTI DATA SEQUENCE GLPGTFSARL QPNXPTDDPD GILASLXEGL TYGIGDAVIG LNPVDDSTDS DATA SEQUENCE VVRLLNKFEE FRSKWDVPTQ TCVLAHVKTQ XEAXRRGAPT GLVFQSIAGS DATA SEQUENCE EKGNTAFGFD GATIEEARQL ALQSGAATGP NVXYFETGQX XXXXXXXXFG DATA SEQUENCE VDQVTXEARC YGFAKKFDPF LVNTVVXXXX PEYLYDSKQV IRAGLEDHFX DATA SEQUENCE GKLTGISXGC DVCYTNHXKA DQNDVENLSV LLTAAGCNFI XGIPHGXXVX DATA SEQUENCE LNYQTTGYHE TATLRELFGL KPIKEFDQWX EKXGFSENGK LTSRAGDASI DATA SEQUENCE FL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.164 176.117 0.078 0.000 1.063 2 I CA 0.000 61.334 61.300 0.057 0.000 1.566 2 I CB 0.000 38.032 38.000 0.054 0.000 1.214 3 L N 2.465 123.753 121.223 0.108 0.000 3.358 3 L HA 0.549 4.889 4.340 -0.000 0.000 0.301 3 L C 0.632 177.661 176.870 0.264 0.000 1.276 3 L CA 0.384 55.330 54.840 0.177 0.000 1.028 3 L CB 0.245 42.410 42.059 0.178 0.000 1.421 3 L HN 0.997 nan 8.230 nan 0.000 0.604 4 K N 0.065 120.575 120.400 0.184 0.000 2.395 4 K HA 0.895 5.215 4.320 -0.000 0.000 0.247 4 K C -0.536 176.164 176.600 0.167 0.000 0.973 4 K CA -0.511 55.878 56.287 0.170 0.000 0.828 4 K CB 2.402 34.952 32.500 0.083 0.000 1.272 4 K HN -0.116 nan 8.250 nan 0.000 0.439 5 T N 0.110 114.773 114.554 0.181 0.000 2.977 5 T HA 0.315 4.665 4.350 -0.000 0.000 0.345 5 T C -1.557 173.253 174.700 0.184 0.000 1.562 5 T CA -0.660 61.538 62.100 0.164 0.000 1.090 5 T CB 0.854 69.827 68.868 0.176 0.000 1.383 5 T HN 0.572 nan 8.240 nan 0.000 0.484 6 N N 2.782 121.562 118.700 0.132 0.000 2.719 6 N HA 0.311 5.050 4.740 -0.000 0.000 0.243 6 N C 0.542 176.157 175.510 0.175 0.000 1.104 6 N CA -0.105 53.025 53.050 0.133 0.000 0.981 6 N CB 1.024 39.548 38.487 0.063 0.000 1.290 6 N HN 0.690 nan 8.380 nan 0.000 0.513 7 L N 2.259 123.662 121.223 0.300 0.000 2.505 7 L HA 0.247 4.587 4.340 -0.000 0.000 0.275 7 L C 1.290 178.293 176.870 0.221 0.000 1.264 7 L CA -0.128 54.849 54.840 0.229 0.000 1.148 7 L CB -2.320 39.823 42.059 0.141 0.000 1.377 7 L HN 0.564 nan 8.230 nan 0.000 0.442 8 F N 1.909 121.939 119.950 0.135 0.000 2.025 8 F HA 0.278 4.805 4.527 -0.000 0.000 0.147 8 F C 1.444 177.309 175.800 0.109 0.000 1.043 8 F CA 0.866 58.926 58.000 0.100 0.000 0.647 8 F CB -1.171 37.868 39.000 0.065 0.000 0.548 8 F HN 2.317 nan 8.300 nan 0.000 0.726 9 G N -0.856 108.014 108.800 0.116 0.000 2.977 9 G HA2 0.375 4.335 3.960 -0.000 0.000 0.211 9 G HA3 0.375 4.335 3.960 -0.000 0.000 0.211 9 G C -0.490 174.499 174.900 0.149 0.000 0.994 9 G CA 0.592 45.761 45.100 0.114 0.000 0.795 9 G HN 2.334 nan 8.290 nan 0.000 0.518 10 H N -0.371 118.714 119.070 0.024 0.000 3.003 10 H HA 0.612 5.168 4.556 -0.000 0.000 0.327 10 H C -1.334 173.929 175.328 -0.108 0.000 1.353 10 H CA 0.122 56.102 56.048 -0.113 0.000 1.142 10 H CB 1.595 31.192 29.762 -0.275 0.000 1.864 10 H HN 0.077 nan 8.280 nan 0.000 0.529 11 T N 3.326 117.490 114.554 -0.650 0.000 2.770 11 T HA 0.314 4.664 4.350 -0.000 0.000 0.283 11 T C -1.226 173.272 174.700 -0.338 0.000 0.988 11 T CA -0.372 61.542 62.100 -0.310 0.000 0.957 11 T CB -0.087 68.623 68.868 -0.263 0.000 0.930 11 T HN 0.273 nan 8.240 nan 0.000 0.443 12 Y N 1.585 121.866 120.300 -0.032 0.000 2.331 12 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 12 Y C 0.662 176.414 175.900 -0.246 0.000 0.976 12 Y CA -0.866 57.154 58.100 -0.134 0.000 1.137 12 Y CB 0.906 39.295 38.460 -0.119 0.000 1.172 12 Y HN 0.684 nan 8.280 nan 0.000 0.478 13 Q N 3.143 122.809 119.800 -0.223 0.000 2.309 13 Q HA 0.758 5.098 4.340 -0.000 0.000 0.264 13 Q C -1.743 174.037 176.000 -0.367 0.000 1.008 13 Q CA -0.751 54.959 55.803 -0.155 0.000 0.853 13 Q CB 1.673 30.373 28.738 -0.063 0.000 1.314 13 Q HN 0.648 nan 8.270 nan 0.000 0.448 14 F N 0.107 120.101 119.950 0.072 0.000 2.507 14 F HA 0.392 4.919 4.527 -0.000 0.000 0.327 14 F C 1.596 177.420 175.800 0.041 0.000 1.068 14 F CA -0.788 57.247 58.000 0.059 0.000 0.965 14 F CB 2.519 41.550 39.000 0.053 0.000 1.192 14 F HN 0.509 nan 8.300 nan 0.000 0.476 15 K N 0.141 120.665 120.400 0.206 0.000 2.057 15 K HA 0.039 4.358 4.320 -0.000 0.000 0.207 15 K C 0.504 177.169 176.600 0.109 0.000 1.049 15 K CA 1.264 57.622 56.287 0.118 0.000 0.931 15 K CB -0.472 32.083 32.500 0.090 0.000 0.714 15 K HN 0.823 nan 8.250 nan 0.000 0.440 16 S N -2.637 113.139 115.700 0.126 0.000 2.694 16 S HA 0.399 4.868 4.470 -0.000 0.000 0.273 16 S C 0.799 175.437 174.600 0.064 0.000 1.180 16 S CA -0.600 57.649 58.200 0.082 0.000 0.864 16 S CB 0.148 63.381 63.200 0.055 0.000 1.198 16 S HN 0.004 nan 8.310 nan 0.000 0.499 17 I N 1.377 121.967 120.570 0.035 0.000 2.179 17 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 17 I C 2.665 178.781 176.117 -0.003 0.000 1.088 17 I CA 1.918 63.223 61.300 0.008 0.000 1.357 17 I CB -0.856 37.150 38.000 0.011 0.000 1.051 17 I HN 0.795 nan 8.210 nan 0.000 0.409 18 T N -0.131 114.430 114.554 0.012 0.000 2.685 18 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 18 T C 1.558 176.265 174.700 0.011 0.000 1.034 18 T CA 2.123 64.228 62.100 0.009 0.000 1.149 18 T CB -0.409 68.468 68.868 0.015 0.000 0.860 18 T HN 0.397 nan 8.240 nan 0.000 0.449 19 D N 0.514 120.938 120.400 0.039 0.000 2.097 19 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 19 D C 2.098 178.398 176.300 0.000 0.000 0.984 19 D CA 0.764 54.810 54.000 0.077 0.000 0.826 19 D CB -0.308 40.596 40.800 0.173 0.000 0.973 19 D HN 0.203 nan 8.370 nan 0.000 0.460 20 V N 0.659 120.504 119.914 -0.115 0.000 2.407 20 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 20 V C 2.663 178.621 176.094 -0.227 0.000 1.055 20 V CA 1.067 63.137 62.300 -0.383 0.000 1.049 20 V CB -0.501 31.087 31.823 -0.392 0.000 0.662 20 V HN 0.301 nan 8.190 nan 0.000 0.455 21 L N 0.172 121.328 121.223 -0.111 0.000 1.970 21 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 21 L C 2.832 179.669 176.870 -0.055 0.000 1.071 21 L CA 1.850 56.650 54.840 -0.067 0.000 0.751 21 L CB -0.917 41.124 42.059 -0.030 0.000 0.889 21 L HN 0.364 nan 8.230 nan 0.000 0.432 22 A N 0.408 123.206 122.820 -0.035 0.000 1.892 22 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 22 A C 2.546 180.120 177.584 -0.018 0.000 1.188 22 A CA 2.853 54.881 52.037 -0.015 0.000 0.631 22 A CB -0.860 18.143 19.000 0.005 0.000 0.822 22 A HN 0.401 nan 8.150 nan 0.000 0.447 23 K N -0.817 119.563 120.400 -0.032 0.000 2.288 23 K HA 0.409 4.729 4.320 -0.000 0.000 0.201 23 K C 2.159 178.726 176.600 -0.054 0.000 1.048 23 K CA 1.541 57.821 56.287 -0.011 0.000 0.956 23 K CB -1.084 31.457 32.500 0.067 0.000 0.746 23 K HN 0.901 nan 8.250 nan 0.000 0.461 24 A N 1.469 124.232 122.820 -0.095 0.000 2.014 24 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 24 A C 0.910 178.471 177.584 -0.038 0.000 1.163 24 A CA 0.156 52.144 52.037 -0.081 0.000 0.652 24 A CB -0.282 18.660 19.000 -0.096 0.000 0.808 24 A HN 0.570 nan 8.150 nan 0.000 0.449 25 N N 1.731 120.417 118.700 -0.023 0.000 2.395 25 N HA 0.074 4.814 4.740 -0.000 0.000 0.246 25 N C 0.158 175.668 175.510 -0.001 0.000 1.246 25 N CA 0.251 53.299 53.050 -0.003 0.000 0.879 25 N CB 0.279 38.769 38.487 0.005 0.000 1.098 25 N HN 0.345 nan 8.380 nan 0.000 0.444 26 E N 0.531 120.737 120.200 0.010 0.000 2.397 26 E HA -0.037 4.313 4.350 -0.000 0.000 0.254 26 E C 0.024 176.632 176.600 0.013 0.000 1.231 26 E CA -0.383 56.025 56.400 0.013 0.000 0.954 26 E CB 0.259 29.977 29.700 0.029 0.000 1.024 26 E HN 0.414 nan 8.360 nan 0.000 0.481 27 E N 1.518 121.722 120.200 0.006 0.000 2.752 27 E HA -0.111 4.239 4.350 -0.000 0.000 0.241 27 E C -0.915 175.706 176.600 0.036 0.000 1.016 27 E CA 0.752 57.147 56.400 -0.009 0.000 0.952 27 E CB -0.113 29.552 29.700 -0.059 0.000 0.921 27 E HN 0.141 nan 8.360 nan 0.000 0.515 28 K N 3.292 123.709 120.400 0.028 0.000 2.324 28 K HA 0.184 4.504 4.320 -0.000 0.000 0.253 28 K C 0.987 177.613 176.600 0.043 0.000 0.932 28 K CA -0.128 56.187 56.287 0.047 0.000 0.799 28 K CB 1.744 34.266 32.500 0.038 0.000 1.154 28 K HN 0.597 nan 8.250 nan 0.000 0.425 29 S N 1.603 117.342 115.700 0.066 0.000 2.351 29 S HA -0.169 4.301 4.470 -0.000 0.000 0.220 29 S C 1.971 176.571 174.600 -0.001 0.000 1.035 29 S CA 1.522 59.759 58.200 0.062 0.000 1.031 29 S CB -0.772 62.495 63.200 0.111 0.000 0.928 29 S HN 0.829 nan 8.310 nan 0.000 0.433 30 G N 1.777 110.570 108.800 -0.011 0.000 2.440 30 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 30 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 30 G C 1.130 176.012 174.900 -0.031 0.000 1.154 30 G CA 1.103 46.179 45.100 -0.040 0.000 0.767 30 G HN 0.521 nan 8.290 nan 0.000 0.552 31 D N -0.135 120.258 120.400 -0.012 0.000 2.178 31 D HA -0.040 4.599 4.640 -0.000 0.000 0.202 31 D C 2.505 178.798 176.300 -0.012 0.000 0.974 31 D CA 0.650 54.644 54.000 -0.009 0.000 0.841 31 D CB -0.052 40.748 40.800 -0.000 0.000 0.953 31 D HN 0.186 nan 8.370 nan 0.000 0.478 32 R N 0.429 120.922 120.500 -0.012 0.000 2.055 32 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 32 R C 2.035 178.322 176.300 -0.022 0.000 1.143 32 R CA 0.844 56.936 56.100 -0.014 0.000 0.945 32 R CB -0.963 29.332 30.300 -0.009 0.000 0.841 32 R HN 0.033 nan 8.270 nan 0.000 0.429 33 L N 0.694 121.893 121.223 -0.039 0.000 2.129 33 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 33 L C 2.100 178.940 176.870 -0.050 0.000 1.087 33 L CA 2.109 56.912 54.840 -0.061 0.000 0.757 33 L CB -0.817 41.167 42.059 -0.125 0.000 0.896 33 L HN 0.379 nan 8.230 nan 0.000 0.434 34 A N -1.345 121.450 122.820 -0.042 0.000 2.251 34 A HA 0.393 4.713 4.320 -0.000 0.000 0.209 34 A C 1.838 179.411 177.584 -0.019 0.000 1.187 34 A CA 0.663 52.681 52.037 -0.033 0.000 0.823 34 A CB -0.646 18.336 19.000 -0.031 0.000 0.846 34 A HN 0.513 nan 8.150 nan 0.000 0.486 35 G N -1.073 107.719 108.800 -0.014 0.000 2.155 35 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 35 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 35 G C 0.981 175.885 174.900 0.007 0.000 0.983 35 G CA 1.092 46.190 45.100 -0.003 0.000 0.676 35 G HN 1.503 nan 8.290 nan 0.000 0.528 36 V N -2.985 116.933 119.914 0.006 0.000 3.506 36 V HA 0.719 4.839 4.120 -0.000 0.000 0.263 36 V C 1.706 177.816 176.094 0.027 0.000 1.203 36 V CA 0.953 63.264 62.300 0.018 0.000 1.133 36 V CB -0.363 31.466 31.823 0.010 0.000 0.802 36 V HN 1.485 nan 8.190 nan 0.000 0.459 37 A N 1.027 123.857 122.820 0.017 0.000 2.325 37 A HA 0.720 5.040 4.320 -0.000 0.000 0.260 37 A C 0.778 178.385 177.584 0.037 0.000 1.133 37 A CA 0.273 52.320 52.037 0.017 0.000 0.801 37 A CB -0.194 18.805 19.000 -0.002 0.000 1.092 37 A HN 1.219 nan 8.150 nan 0.000 0.504 38 A N -0.868 121.972 122.820 0.034 0.000 2.363 38 A HA 0.444 4.764 4.320 -0.000 0.000 0.270 38 A C 0.634 178.238 177.584 0.034 0.000 1.121 38 A CA -0.072 52.000 52.037 0.058 0.000 0.800 38 A CB -0.104 18.924 19.000 0.045 0.000 1.052 38 A HN 0.849 nan 8.150 nan 0.000 0.493 39 E N 0.770 121.001 120.200 0.052 0.000 2.274 39 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 39 E C 0.398 177.009 176.600 0.019 0.000 0.996 39 E CA 1.162 57.580 56.400 0.029 0.000 0.840 39 E CB 0.050 29.770 29.700 0.033 0.000 0.772 39 E HN 0.755 nan 8.360 nan 0.000 0.491 40 S N -1.857 113.861 115.700 0.030 0.000 2.550 40 S HA 0.595 5.064 4.470 -0.000 0.000 0.270 40 S C 0.539 175.139 174.600 0.001 0.000 1.145 40 S CA -0.496 57.713 58.200 0.016 0.000 0.852 40 S CB 1.617 64.840 63.200 0.038 0.000 1.119 40 S HN -0.013 nan 8.310 nan 0.000 0.465 41 A N 1.042 123.856 122.820 -0.011 0.000 1.986 41 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 41 A C 1.716 179.281 177.584 -0.032 0.000 1.171 41 A CA 2.110 54.136 52.037 -0.019 0.000 0.640 41 A CB -1.083 17.911 19.000 -0.010 0.000 0.811 41 A HN 0.904 nan 8.150 nan 0.000 0.451 42 E N -0.037 120.148 120.200 -0.024 0.000 2.106 42 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 42 E C 1.892 178.337 176.600 -0.257 0.000 0.984 42 E CA 1.408 57.770 56.400 -0.063 0.000 0.806 42 E CB -0.240 29.488 29.700 0.045 0.000 0.750 42 E HN 0.952 nan 8.360 nan 0.000 0.458 43 E N 0.864 120.934 120.200 -0.218 0.000 2.358 43 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 43 E C 2.039 178.593 176.600 -0.076 0.000 1.010 43 E CA 0.460 56.655 56.400 -0.341 0.000 0.856 43 E CB 0.025 29.746 29.700 0.036 0.000 0.795 43 E HN 0.106 nan 8.360 nan 0.000 0.504 44 R N 0.581 121.047 120.500 -0.058 0.000 2.093 44 R HA -0.028 4.312 4.340 -0.000 0.000 0.224 44 R C 1.953 178.213 176.300 -0.066 0.000 1.101 44 R CA 1.138 57.215 56.100 -0.038 0.000 0.979 44 R CB -0.122 30.160 30.300 -0.029 0.000 0.877 44 R HN 0.128 nan 8.270 nan 0.000 0.441 45 V N 1.165 121.029 119.914 -0.083 0.000 2.358 45 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 45 V C 2.436 178.479 176.094 -0.084 0.000 1.047 45 V CA 1.883 64.139 62.300 -0.073 0.000 1.035 45 V CB -0.618 31.167 31.823 -0.063 0.000 0.658 45 V HN 0.562 nan 8.190 nan 0.000 0.452 46 A N -0.005 122.732 122.820 -0.139 0.000 1.902 46 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 46 A C 2.441 180.025 177.584 0.001 0.000 1.181 46 A CA 2.048 54.042 52.037 -0.072 0.000 0.623 46 A CB -0.767 18.055 19.000 -0.296 0.000 0.818 46 A HN 0.560 nan 8.150 nan 0.000 0.443 47 A N -0.009 122.757 122.820 -0.090 0.000 1.865 47 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 47 A C 2.123 179.543 177.584 -0.274 0.000 1.191 47 A CA 1.964 53.732 52.037 -0.449 0.000 0.623 47 A CB -0.516 18.269 19.000 -0.358 0.000 0.826 47 A HN 0.550 nan 8.150 nan 0.000 0.444 48 K N -0.540 119.773 120.400 -0.145 0.000 2.009 48 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 48 K C 1.918 178.479 176.600 -0.064 0.000 1.049 48 K CA 1.520 57.753 56.287 -0.089 0.000 0.929 48 K CB -0.584 31.883 32.500 -0.056 0.000 0.714 48 K HN 0.276 nan 8.250 nan 0.000 0.440 49 V N 1.282 121.169 119.914 -0.045 0.000 2.250 49 V HA -0.290 3.830 4.120 -0.000 0.000 0.250 49 V C 2.325 178.411 176.094 -0.013 0.000 1.060 49 V CA 1.874 64.166 62.300 -0.013 0.000 1.030 49 V CB -0.478 31.351 31.823 0.011 0.000 0.643 49 V HN 0.133 nan 8.190 nan 0.000 0.445 50 V N -0.621 119.276 119.914 -0.029 0.000 2.332 50 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 50 V C 2.323 178.389 176.094 -0.046 0.000 1.055 50 V CA 2.064 64.348 62.300 -0.026 0.000 1.038 50 V CB -0.611 31.178 31.823 -0.057 0.000 0.651 50 V HN 0.500 nan 8.190 nan 0.000 0.450 51 L N 1.091 122.264 121.223 -0.084 0.000 2.056 51 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 51 L C 2.759 179.621 176.870 -0.013 0.000 1.078 51 L CA 2.456 57.261 54.840 -0.057 0.000 0.749 51 L CB -0.929 41.086 42.059 -0.074 0.000 0.901 51 L HN 0.529 nan 8.230 nan 0.000 0.433 52 S N -1.245 114.448 115.700 -0.010 0.000 2.383 52 S HA -0.120 4.349 4.470 -0.000 0.000 0.229 52 S C 1.287 175.899 174.600 0.020 0.000 1.030 52 S CA 0.775 58.981 58.200 0.010 0.000 1.002 52 S CB -0.547 62.656 63.200 0.005 0.000 0.829 52 S HN 0.319 nan 8.310 nan 0.000 0.467 56 L N 0.996 122.262 121.223 0.071 0.000 2.156 56 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 56 L C 2.917 179.865 176.870 0.130 0.000 1.095 56 L CA 1.716 56.604 54.840 0.079 0.000 0.770 56 L CB -1.033 41.044 42.059 0.029 0.000 0.914 56 L HN 0.994 nan 8.230 nan 0.000 0.439 57 G N 0.023 108.867 108.800 0.074 0.000 2.418 57 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.217 57 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.217 57 G C 1.126 176.099 174.900 0.123 0.000 1.158 57 G CA 0.777 45.970 45.100 0.156 0.000 0.771 57 G HN 0.284 nan 8.290 nan 0.000 0.545 58 D N 0.522 120.965 120.400 0.071 0.000 2.149 58 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 58 D C 2.616 178.945 176.300 0.047 0.000 0.990 58 D CA 0.541 54.572 54.000 0.050 0.000 0.839 58 D CB -0.223 40.601 40.800 0.040 0.000 0.948 58 D HN 0.317 nan 8.370 nan 0.000 0.460 59 L N 0.267 121.523 121.223 0.056 0.000 2.056 59 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 59 L C 2.619 179.505 176.870 0.027 0.000 1.078 59 L CA 0.708 55.573 54.840 0.042 0.000 0.749 59 L CB -0.295 41.794 42.059 0.050 0.000 0.901 59 L HN -0.056 nan 8.230 nan 0.000 0.433 60 R N 1.068 121.585 120.500 0.029 0.000 2.075 60 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 60 R C 1.726 177.995 176.300 -0.053 0.000 1.126 60 R CA 1.967 58.029 56.100 -0.063 0.000 0.963 60 R CB -0.555 29.592 30.300 -0.256 0.000 0.858 60 R HN 0.467 nan 8.270 nan 0.000 0.435 61 N N 0.206 118.900 118.700 -0.010 0.000 2.331 61 N HA -0.047 4.693 4.740 -0.000 0.000 0.180 61 N C -0.066 175.444 175.510 0.000 0.000 1.019 61 N CA 0.698 53.742 53.050 -0.011 0.000 0.881 61 N CB 0.084 38.577 38.487 0.009 0.000 0.972 61 N HN 0.204 nan 8.380 nan 0.000 0.435 62 N N 1.503 120.210 118.700 0.011 0.000 3.012 62 N HA 0.199 4.939 4.740 -0.000 0.000 0.270 62 N C -2.770 172.750 175.510 0.018 0.000 1.469 62 N CA -0.909 52.151 53.050 0.016 0.000 0.928 62 N CB 1.184 39.682 38.487 0.019 0.000 1.219 62 N HN 0.149 nan 8.380 nan 0.000 0.492 63 P HA -0.015 nan 4.420 nan 0.000 0.269 63 P C 1.494 178.804 177.300 0.017 0.000 1.209 63 P CA -0.245 62.868 63.100 0.022 0.000 0.776 63 P CB 1.071 32.793 31.700 0.037 0.000 0.876 64 V N 0.641 120.560 119.914 0.009 0.000 3.026 64 V HA -0.036 4.083 4.120 -0.000 0.000 0.265 64 V C 0.555 176.649 176.094 -0.001 0.000 1.121 64 V CA 1.011 63.313 62.300 0.003 0.000 1.142 64 V CB -0.734 31.088 31.823 -0.003 0.000 0.730 64 V HN 0.217 nan 8.190 nan 0.000 0.503 65 V N 1.117 121.031 119.914 -0.001 0.000 2.482 65 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 65 V C -2.602 173.497 176.094 0.009 0.000 1.026 65 V CA -1.921 60.374 62.300 -0.007 0.000 0.856 65 V CB 1.560 33.367 31.823 -0.027 0.000 1.001 65 V HN 0.160 nan 8.190 nan 0.000 0.424 66 P HA -0.048 nan 4.420 nan 0.000 0.264 66 P C 0.204 177.546 177.300 0.070 0.000 1.179 66 P CA 0.373 63.504 63.100 0.051 0.000 0.763 66 P CB 0.480 32.203 31.700 0.039 0.000 0.806 67 Y N 3.252 123.544 120.300 -0.015 0.000 2.224 67 Y HA -0.244 4.305 4.550 -0.000 0.000 0.289 67 Y C 1.771 177.665 175.900 -0.010 0.000 1.146 67 Y CA 1.862 59.954 58.100 -0.013 0.000 1.182 67 Y CB -0.218 38.232 38.460 -0.017 0.000 0.983 67 Y HN 0.378 nan 8.280 nan 0.000 0.524 68 E N -1.188 119.137 120.200 0.209 0.000 2.150 68 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 68 E C 2.036 178.656 176.600 0.032 0.000 0.985 68 E CA 1.821 58.299 56.400 0.131 0.000 0.814 68 E CB -0.391 29.369 29.700 0.100 0.000 0.752 68 E HN 0.363 nan 8.360 nan 0.000 0.466 69 T N -0.269 114.291 114.554 0.009 0.000 2.983 69 T HA -0.004 4.345 4.350 -0.000 0.000 0.250 69 T C 0.289 174.958 174.700 -0.053 0.000 1.037 69 T CA 0.789 62.877 62.100 -0.019 0.000 1.142 69 T CB -0.024 68.836 68.868 -0.014 0.000 0.876 69 T HN 0.040 nan 8.240 nan 0.000 0.455 70 D N 0.551 120.907 120.400 -0.074 0.000 2.308 70 D HA 0.248 4.888 4.640 -0.000 0.000 0.242 70 D C 0.852 177.067 176.300 -0.141 0.000 1.059 70 D CA -0.363 53.580 54.000 -0.096 0.000 0.830 70 D CB 1.558 42.312 40.800 -0.077 0.000 1.161 70 D HN 0.076 nan 8.370 nan 0.000 0.494 71 E N 2.259 122.392 120.200 -0.112 0.000 2.077 71 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 71 E C 1.558 178.130 176.600 -0.048 0.000 0.989 71 E CA 0.882 57.230 56.400 -0.087 0.000 0.800 71 E CB 0.259 29.946 29.700 -0.022 0.000 0.746 71 E HN 0.399 nan 8.360 nan 0.000 0.452 72 V N 0.769 120.663 119.914 -0.034 0.000 2.407 72 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 72 V C 2.333 178.425 176.094 -0.003 0.000 1.055 72 V CA 2.169 64.488 62.300 0.032 0.000 1.049 72 V CB -0.651 31.131 31.823 -0.070 0.000 0.662 72 V HN 0.388 nan 8.190 nan 0.000 0.455 73 T N -0.422 114.092 114.554 -0.066 0.000 2.788 73 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 73 T C 2.043 176.668 174.700 -0.125 0.000 1.044 73 T CA 1.315 63.379 62.100 -0.060 0.000 1.139 73 T CB -0.194 68.650 68.868 -0.041 0.000 0.867 73 T HN 0.458 nan 8.240 nan 0.000 0.454 74 R N 0.431 120.734 120.500 -0.328 0.000 2.066 74 R HA 0.098 4.438 4.340 -0.000 0.000 0.232 74 R C 2.476 178.684 176.300 -0.153 0.000 1.131 74 R CA 1.072 56.862 56.100 -0.516 0.000 0.955 74 R CB -0.531 29.331 30.300 -0.730 0.000 0.851 74 R HN 0.373 nan 8.270 nan 0.000 0.432 75 I N 0.920 121.442 120.570 -0.080 0.000 2.208 75 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 75 I C 2.333 178.423 176.117 -0.045 0.000 1.097 75 I CA 1.521 62.793 61.300 -0.046 0.000 1.363 75 I CB -0.275 37.745 38.000 0.034 0.000 1.051 75 I HN 0.143 nan 8.210 nan 0.000 0.413 76 I N -0.038 120.528 120.570 -0.006 0.000 2.133 76 I HA -0.285 3.885 4.170 -0.000 0.000 0.238 76 I C 2.640 178.756 176.117 -0.001 0.000 1.074 76 I CA 1.270 62.570 61.300 -0.000 0.000 1.342 76 I CB -0.459 37.552 38.000 0.019 0.000 1.053 76 I HN 0.274 nan 8.210 nan 0.000 0.404 77 Q N 0.334 120.157 119.800 0.037 0.000 2.167 77 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 77 Q C 1.586 177.623 176.000 0.061 0.000 0.970 77 Q CA 1.256 57.100 55.803 0.069 0.000 0.855 77 Q CB -0.356 28.513 28.738 0.217 0.000 0.911 77 Q HN 0.512 nan 8.270 nan 0.000 0.438 78 D N 0.486 120.931 120.400 0.076 0.000 2.312 78 D HA -0.084 4.556 4.640 -0.000 0.000 0.211 78 D C 1.533 177.826 176.300 -0.012 0.000 0.964 78 D CA 0.615 54.644 54.000 0.049 0.000 0.877 78 D CB 0.079 40.908 40.800 0.048 0.000 0.924 78 D HN 0.339 nan 8.370 nan 0.000 0.515 79 Q N -0.006 119.774 119.800 -0.034 0.000 2.389 79 Q HA 0.043 4.383 4.340 -0.000 0.000 0.204 79 Q C 0.363 176.334 176.000 -0.048 0.000 0.944 79 Q CA 0.109 55.880 55.803 -0.054 0.000 0.908 79 Q CB 0.740 29.438 28.738 -0.068 0.000 1.002 79 Q HN 0.088 nan 8.270 nan 0.000 0.493 80 V N 2.760 122.644 119.914 -0.050 0.000 2.740 80 V HA -0.040 4.080 4.120 -0.000 0.000 0.303 80 V C 0.408 176.472 176.094 -0.049 0.000 1.054 80 V CA -0.226 62.035 62.300 -0.065 0.000 1.106 80 V CB 0.853 32.604 31.823 -0.119 0.000 0.957 80 V HN 0.268 nan 8.190 nan 0.000 0.486 81 N N 3.716 122.393 118.700 -0.039 0.000 2.437 81 N HA 0.076 4.816 4.740 -0.000 0.000 0.243 81 N C 0.587 176.092 175.510 -0.009 0.000 1.041 81 N CA -0.335 52.699 53.050 -0.027 0.000 0.940 81 N CB 1.206 39.677 38.487 -0.027 0.000 1.133 81 N HN 0.604 nan 8.380 nan 0.000 0.506 82 D N 3.117 123.512 120.400 -0.009 0.000 2.116 82 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 82 D C 1.614 177.929 176.300 0.025 0.000 0.998 82 D CA 1.150 55.162 54.000 0.019 0.000 0.836 82 D CB 0.169 40.968 40.800 -0.003 0.000 0.951 82 D HN 0.651 nan 8.370 nan 0.000 0.449 83 R N 0.665 121.161 120.500 -0.007 0.000 2.094 83 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 83 R C 2.539 178.810 176.300 -0.048 0.000 1.137 83 R CA 1.191 57.276 56.100 -0.025 0.000 0.943 83 R CB -0.387 29.898 30.300 -0.025 0.000 0.850 83 R HN 0.158 nan 8.270 nan 0.000 0.433 84 I N -0.371 120.171 120.570 -0.048 0.000 2.179 84 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 84 I C 2.484 178.519 176.117 -0.136 0.000 1.088 84 I CA 1.669 62.915 61.300 -0.091 0.000 1.357 84 I CB -0.464 37.490 38.000 -0.077 0.000 1.051 84 I HN 0.378 nan 8.210 nan 0.000 0.409 85 H N 0.810 119.781 119.070 -0.165 0.000 2.387 85 H HA -0.243 4.313 4.556 -0.000 0.000 0.299 85 H C 1.806 177.023 175.328 -0.185 0.000 1.099 85 H CA 2.187 58.123 56.048 -0.187 0.000 1.315 85 H CB -0.216 29.468 29.762 -0.130 0.000 1.380 85 H HN 0.270 nan 8.280 nan 0.000 0.513 86 D N -0.569 119.721 120.400 -0.184 0.000 2.149 86 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 86 D C 2.450 178.601 176.300 -0.248 0.000 0.990 86 D CA 1.766 55.643 54.000 -0.205 0.000 0.839 86 D CB -0.445 40.303 40.800 -0.087 0.000 0.948 86 D HN 0.623 nan 8.370 nan 0.000 0.460 87 S N -0.097 115.461 115.700 -0.237 0.000 2.419 87 S HA -0.079 4.391 4.470 -0.000 0.000 0.233 87 S C 1.964 176.337 174.600 -0.379 0.000 1.016 87 S CA 1.388 59.452 58.200 -0.227 0.000 0.974 87 S CB -0.744 62.345 63.200 -0.185 0.000 0.786 87 S HN 0.501 nan 8.310 nan 0.000 0.492 88 I N -1.686 118.498 120.570 -0.644 0.000 4.070 88 I HA 0.159 4.329 4.170 -0.000 0.000 0.328 88 I C 1.753 177.445 176.117 -0.708 0.000 1.298 88 I CA 0.480 61.104 61.300 -1.126 0.000 1.173 88 I CB 0.085 37.168 38.000 -1.528 0.000 1.051 88 I HN 0.213 nan 8.210 nan 0.000 0.409 89 K N 1.457 121.494 120.400 -0.606 0.000 2.173 89 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 89 K C 0.778 177.288 176.600 -0.150 0.000 1.046 89 K CA 2.060 58.067 56.287 -0.467 0.000 0.929 89 K CB -0.748 31.477 32.500 -0.457 0.000 0.720 89 K HN 0.343 nan 8.250 nan 0.000 0.453 90 N N -0.229 118.443 118.700 -0.047 0.000 2.383 90 N HA 0.021 4.761 4.740 -0.000 0.000 0.192 90 N C -0.701 174.937 175.510 0.214 0.000 1.141 90 N CA 0.230 53.325 53.050 0.076 0.000 0.851 90 N CB 0.009 38.536 38.487 0.067 0.000 0.976 90 N HN 0.208 nan 8.380 nan 0.000 0.465 91 W N 1.795 123.040 121.300 -0.092 0.000 2.202 91 W HA 0.198 4.858 4.660 -0.000 0.000 0.332 91 W C 1.404 177.898 176.519 -0.042 0.000 1.263 91 W CA -0.951 56.349 57.345 -0.075 0.000 1.223 91 W CB 0.038 29.430 29.460 -0.112 0.000 1.128 91 W HN -0.148 nan 8.180 nan 0.000 0.573 92 T N -1.968 112.694 114.554 0.181 0.000 2.849 92 T HA 0.345 4.695 4.350 -0.000 0.000 0.276 92 T C 0.786 175.569 174.700 0.138 0.000 0.971 92 T CA -0.672 61.498 62.100 0.116 0.000 0.949 92 T CB 0.771 69.674 68.868 0.058 0.000 1.093 92 T HN 0.146 nan 8.240 nan 0.000 0.545 93 V N 0.259 120.233 119.914 0.100 0.000 2.323 93 V HA -0.086 4.033 4.120 -0.000 0.000 0.244 93 V C 3.139 179.295 176.094 0.103 0.000 1.041 93 V CA 2.020 64.385 62.300 0.107 0.000 1.025 93 V CB -0.976 30.891 31.823 0.074 0.000 0.656 93 V HN 0.998 nan 8.190 nan 0.000 0.451 94 E N -0.066 120.174 120.200 0.067 0.000 2.058 94 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 94 E C 2.167 178.802 176.600 0.058 0.000 0.997 94 E CA 1.931 58.362 56.400 0.052 0.000 0.801 94 E CB -0.339 29.377 29.700 0.026 0.000 0.746 94 E HN 0.825 nan 8.360 nan 0.000 0.450 95 E N -0.430 119.792 120.200 0.036 0.000 2.085 95 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 95 E C 2.257 178.883 176.600 0.045 0.000 0.994 95 E CA 1.401 57.785 56.400 -0.026 0.000 0.801 95 E CB -0.304 29.312 29.700 -0.139 0.000 0.743 95 E HN 0.288 nan 8.360 nan 0.000 0.453 96 L N 1.338 122.677 121.223 0.193 0.000 2.046 96 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 96 L C 2.333 179.427 176.870 0.373 0.000 1.077 96 L CA 1.707 56.775 54.840 0.380 0.000 0.747 96 L CB -0.344 41.943 42.059 0.380 0.000 0.896 96 L HN -0.062 nan 8.230 nan 0.000 0.432 97 R N -0.502 120.145 120.500 0.246 0.000 2.082 97 R HA -0.199 4.140 4.340 -0.000 0.000 0.234 97 R C 2.194 178.617 176.300 0.205 0.000 1.136 97 R CA 2.036 58.259 56.100 0.206 0.000 0.935 97 R CB -0.448 29.919 30.300 0.111 0.000 0.842 97 R HN 0.394 nan 8.270 nan 0.000 0.430 98 E N -0.311 119.980 120.200 0.152 0.000 2.086 98 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 98 E C 1.234 177.937 176.600 0.172 0.000 1.012 98 E CA 1.643 58.116 56.400 0.121 0.000 0.812 98 E CB -0.729 29.012 29.700 0.068 0.000 0.743 98 E HN 0.700 nan 8.360 nan 0.000 0.453 99 W N 0.450 121.766 121.300 0.028 0.000 2.388 99 W HA -0.050 4.610 4.660 -0.000 0.000 0.294 99 W C 2.009 178.608 176.519 0.133 0.000 1.212 99 W CA 1.495 58.870 57.345 0.050 0.000 1.271 99 W CB -0.321 29.156 29.460 0.028 0.000 1.126 99 W HN 0.181 nan 8.180 nan 0.000 0.535 100 I N 0.435 121.197 120.570 0.320 0.000 2.179 100 I HA -0.320 3.850 4.170 -0.000 0.000 0.242 100 I C 1.968 178.103 176.117 0.030 0.000 1.088 100 I CA 1.338 62.722 61.300 0.140 0.000 1.357 100 I CB -0.626 37.591 38.000 0.361 0.000 1.051 100 I HN -0.086 nan 8.210 nan 0.000 0.409 101 L N -0.048 121.249 121.223 0.123 0.000 2.627 101 L HA 0.043 4.383 4.340 -0.000 0.000 0.233 101 L C 0.238 177.208 176.870 0.167 0.000 1.144 101 L CA -0.107 54.855 54.840 0.203 0.000 0.892 101 L CB -0.650 41.510 42.059 0.168 0.000 1.039 101 L HN 0.141 nan 8.230 nan 0.000 0.442 102 D N -1.124 119.297 120.400 0.034 0.000 2.304 102 D HA 0.027 4.666 4.640 -0.000 0.000 0.250 102 D C 1.245 177.601 176.300 0.093 0.000 1.107 102 D CA -0.094 53.935 54.000 0.049 0.000 0.885 102 D CB 0.867 41.631 40.800 -0.060 0.000 1.192 102 D HN 0.022 nan 8.370 nan 0.000 0.436 103 H N 2.652 121.729 119.070 0.011 0.000 2.297 103 H HA -0.223 4.333 4.556 -0.000 0.000 0.289 103 H C 1.964 177.277 175.328 -0.026 0.000 1.105 103 H CA 2.907 58.969 56.048 0.024 0.000 1.219 103 H CB -0.211 29.558 29.762 0.012 0.000 1.351 103 H HN 0.492 nan 8.280 nan 0.000 0.481 104 K N 0.855 121.317 120.400 0.104 0.000 2.442 104 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 104 K C 1.008 177.563 176.600 -0.074 0.000 1.042 104 K CA 1.286 57.583 56.287 0.017 0.000 0.958 104 K CB -0.598 31.909 32.500 0.013 0.000 0.766 104 K HN 0.314 nan 8.250 nan 0.000 0.474 105 T N 2.190 116.634 114.554 -0.183 0.000 2.743 105 T HA 0.350 4.700 4.350 -0.000 0.000 0.293 105 T C 0.383 174.932 174.700 -0.251 0.000 0.945 105 T CA 0.039 61.915 62.100 -0.373 0.000 1.030 105 T CB 1.229 69.587 68.868 -0.852 0.000 0.912 105 T HN 0.595 nan 8.240 nan 0.000 0.483 106 T N -0.222 114.225 114.554 -0.178 0.000 2.936 106 T HA 0.299 4.649 4.350 -0.000 0.000 0.282 106 T C 1.168 175.812 174.700 -0.093 0.000 1.003 106 T CA -0.800 61.237 62.100 -0.106 0.000 1.005 106 T CB 1.284 70.125 68.868 -0.045 0.000 1.097 106 T HN 0.379 nan 8.240 nan 0.000 0.532 107 D N 0.594 120.951 120.400 -0.070 0.000 2.149 107 D HA -0.130 4.509 4.640 -0.000 0.000 0.198 107 D C 2.169 178.460 176.300 -0.014 0.000 0.990 107 D CA 1.740 55.708 54.000 -0.053 0.000 0.839 107 D CB -0.553 40.214 40.800 -0.055 0.000 0.948 107 D HN 0.709 nan 8.370 nan 0.000 0.460 108 A N 0.593 123.413 122.820 -0.001 0.000 1.898 108 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 108 A C 1.962 179.590 177.584 0.073 0.000 1.181 108 A CA 1.719 53.772 52.037 0.026 0.000 0.620 108 A CB -0.405 18.609 19.000 0.023 0.000 0.819 108 A HN 0.152 nan 8.150 nan 0.000 0.442 109 D N 0.328 120.785 120.400 0.095 0.000 2.087 109 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 109 D C 1.860 178.375 176.300 0.359 0.000 0.993 109 D CA 1.408 55.550 54.000 0.237 0.000 0.828 109 D CB -0.477 40.441 40.800 0.197 0.000 0.968 109 D HN 0.504 nan 8.370 nan 0.000 0.448 110 I N 0.822 121.528 120.570 0.227 0.000 2.264 110 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 110 I C 2.243 178.462 176.117 0.169 0.000 1.111 110 I CA 1.196 62.658 61.300 0.270 0.000 1.382 110 I CB -0.162 37.892 38.000 0.090 0.000 1.060 110 I HN -0.031 nan 8.210 nan 0.000 0.418 111 K N 0.171 120.624 120.400 0.088 0.000 2.211 111 K HA -0.174 4.146 4.320 -0.000 0.000 0.203 111 K C 2.241 178.868 176.600 0.046 0.000 1.050 111 K CA 0.880 57.191 56.287 0.040 0.000 0.945 111 K CB -0.139 32.367 32.500 0.010 0.000 0.732 111 K HN 0.273 nan 8.250 nan 0.000 0.451 112 R N 0.799 121.347 120.500 0.080 0.000 2.073 112 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 112 R C 2.031 178.337 176.300 0.009 0.000 1.120 112 R CA 0.802 56.930 56.100 0.047 0.000 0.967 112 R CB -0.026 30.314 30.300 0.067 0.000 0.862 112 R HN -0.059 nan 8.270 nan 0.000 0.436 113 V N 1.388 121.326 119.914 0.039 0.000 2.358 113 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 113 V C 2.478 178.541 176.094 -0.053 0.000 1.047 113 V CA 1.820 64.066 62.300 -0.091 0.000 1.035 113 V CB -0.659 31.072 31.823 -0.153 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 A N 0.059 122.887 122.820 0.013 0.000 1.997 114 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 114 A C 2.238 179.807 177.584 -0.026 0.000 1.172 114 A CA 1.799 53.833 52.037 -0.005 0.000 0.645 114 A CB -0.505 18.489 19.000 -0.009 0.000 0.813 114 A HN 0.446 nan 8.150 nan 0.000 0.454 115 R N -0.832 119.649 120.500 -0.031 0.000 2.193 115 R HA -0.097 4.243 4.340 -0.000 0.000 0.229 115 R C 1.844 178.119 176.300 -0.041 0.000 1.110 115 R CA 1.123 57.200 56.100 -0.037 0.000 0.988 115 R CB -0.903 29.377 30.300 -0.034 0.000 0.871 115 R HN 0.526 nan 8.270 nan 0.000 0.458 116 G N -0.128 108.643 108.800 -0.048 0.000 3.337 116 G HA2 0.251 4.211 3.960 -0.000 0.000 0.246 116 G HA3 0.251 4.211 3.960 -0.000 0.000 0.246 116 G C 0.414 175.334 174.900 0.032 0.000 1.131 116 G CA -0.287 44.811 45.100 -0.004 0.000 0.773 116 G HN 0.009 nan 8.290 nan 0.000 0.544 117 L N 0.580 121.792 121.223 -0.019 0.000 2.331 117 L HA 0.705 5.044 4.340 -0.000 0.000 0.268 117 L C 0.478 177.331 176.870 -0.029 0.000 1.015 117 L CA -0.827 54.009 54.840 -0.007 0.000 0.807 117 L CB 2.208 44.271 42.059 0.006 0.000 1.293 117 L HN 0.117 nan 8.230 nan 0.000 0.451 118 T N -3.961 110.585 114.554 -0.013 0.000 2.887 118 T HA 0.259 4.609 4.350 -0.000 0.000 0.292 118 T C 0.662 175.375 174.700 0.021 0.000 1.087 118 T CA -0.589 61.504 62.100 -0.011 0.000 1.009 118 T CB 1.602 70.451 68.868 -0.032 0.000 1.203 118 T HN 0.422 nan 8.240 nan 0.000 0.518 119 S N 0.382 116.098 115.700 0.026 0.000 2.402 119 S HA -0.134 4.335 4.470 -0.000 0.000 0.233 119 S C 1.688 176.313 174.600 0.041 0.000 1.030 119 S CA 1.731 59.956 58.200 0.042 0.000 1.003 119 S CB -0.497 62.722 63.200 0.031 0.000 0.813 119 S HN 0.835 nan 8.310 nan 0.000 0.477 120 E N 0.898 121.115 120.200 0.028 0.000 2.208 120 E HA 0.063 4.413 4.350 -0.000 0.000 0.193 120 E C 1.821 178.448 176.600 0.045 0.000 0.988 120 E CA 0.547 56.965 56.400 0.029 0.000 0.828 120 E CB -0.225 29.486 29.700 0.019 0.000 0.763 120 E HN 0.527 nan 8.360 nan 0.000 0.478 121 I N 0.156 120.757 120.570 0.052 0.000 2.277 121 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 121 I C 2.052 178.231 176.117 0.104 0.000 1.094 121 I CA 0.745 62.090 61.300 0.074 0.000 1.393 121 I CB -0.179 37.864 38.000 0.071 0.000 1.078 121 I HN 0.069 nan 8.210 nan 0.000 0.417 122 I N 1.124 121.756 120.570 0.102 0.000 2.194 122 I HA -0.354 3.815 4.170 -0.000 0.000 0.246 122 I C 2.822 179.042 176.117 0.173 0.000 1.093 122 I CA 1.579 62.965 61.300 0.143 0.000 1.355 122 I CB -0.498 37.568 38.000 0.109 0.000 1.046 122 I HN 0.223 nan 8.210 nan 0.000 0.413 123 A N 0.669 123.562 122.820 0.121 0.000 1.877 123 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 123 A C 2.568 180.209 177.584 0.095 0.000 1.186 123 A CA 1.982 54.082 52.037 0.105 0.000 0.620 123 A CB -0.964 18.071 19.000 0.059 0.000 0.822 123 A HN 0.441 nan 8.150 nan 0.000 0.443 124 A N -0.778 122.090 122.820 0.079 0.000 1.883 124 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 124 A C 2.369 180.000 177.584 0.078 0.000 1.186 124 A CA 1.998 54.072 52.037 0.061 0.000 0.624 124 A CB -1.224 17.809 19.000 0.056 0.000 0.822 124 A HN 0.803 nan 8.150 nan 0.000 0.444 125 V N -0.203 119.786 119.914 0.125 0.000 2.343 125 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 125 V C 2.590 178.742 176.094 0.096 0.000 1.051 125 V CA 2.986 65.371 62.300 0.141 0.000 1.036 125 V CB -0.911 31.049 31.823 0.229 0.000 0.654 125 V HN 0.659 nan 8.190 nan 0.000 0.451 126 T N -0.136 114.500 114.554 0.137 0.000 2.720 126 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 126 T C 1.802 176.513 174.700 0.017 0.000 1.037 126 T CA 1.911 64.047 62.100 0.059 0.000 1.144 126 T CB -0.306 68.672 68.868 0.183 0.000 0.864 126 T HN 0.494 nan 8.240 nan 0.000 0.444 127 K N 0.270 120.693 120.400 0.037 0.000 2.281 127 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 127 K C 0.756 177.353 176.600 -0.005 0.000 1.046 127 K CA 0.646 56.941 56.287 0.013 0.000 0.938 127 K CB -0.205 32.299 32.500 0.007 0.000 0.737 127 K HN 0.343 nan 8.250 nan 0.000 0.458 131 N N 0.008 118.706 118.700 -0.005 0.000 2.244 131 N HA 0.058 4.798 4.740 -0.000 0.000 0.183 131 N C 1.551 177.075 175.510 0.023 0.000 1.016 131 N CA 1.151 54.208 53.050 0.013 0.000 0.866 131 N CB -0.555 37.948 38.487 0.027 0.000 0.980 131 N HN 0.502 nan 8.380 nan 0.000 0.430 132 L N 1.055 122.289 121.223 0.018 0.000 2.093 132 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 132 L C 1.078 177.983 176.870 0.058 0.000 1.085 132 L CA 1.753 56.616 54.840 0.038 0.000 0.755 132 L CB -0.651 41.415 42.059 0.011 0.000 0.904 132 L HN 0.058 nan 8.230 nan 0.000 0.435 133 D N -0.421 119.982 120.400 0.006 0.000 2.117 133 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 133 D C 2.308 178.574 176.300 -0.057 0.000 0.987 133 D CA 1.504 55.500 54.000 -0.007 0.000 0.829 133 D CB -0.145 40.605 40.800 -0.085 0.000 0.961 133 D HN 0.365 nan 8.370 nan 0.000 0.460 134 L N 0.293 121.453 121.223 -0.105 0.000 2.141 134 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 134 L C 2.438 179.387 176.870 0.132 0.000 1.094 134 L CA 0.556 55.337 54.840 -0.098 0.000 0.763 134 L CB -0.168 41.870 42.059 -0.035 0.000 0.908 134 L HN 0.003 nan 8.230 nan 0.000 0.437 135 I N -1.641 119.008 120.570 0.132 0.000 2.141 135 I HA -0.303 3.867 4.170 -0.000 0.000 0.236 135 I C 2.513 178.736 176.117 0.177 0.000 1.071 135 I CA 1.302 62.699 61.300 0.162 0.000 1.345 135 I CB -0.401 37.675 38.000 0.126 0.000 1.066 135 I HN 0.110 nan 8.210 nan 0.000 0.406 136 Y N 1.887 122.222 120.300 0.058 0.000 2.070 136 Y HA -0.225 4.325 4.550 -0.000 0.000 0.280 136 Y C 2.439 178.383 175.900 0.074 0.000 1.148 136 Y CA 1.808 59.935 58.100 0.045 0.000 1.125 136 Y CB -0.988 37.480 38.460 0.013 0.000 0.975 136 Y HN 0.116 nan 8.280 nan 0.000 0.492 137 G N -0.203 108.706 108.800 0.182 0.000 2.503 137 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.221 137 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.221 137 G C 1.713 176.751 174.900 0.230 0.000 1.131 137 G CA 1.207 46.428 45.100 0.201 0.000 0.756 137 G HN 0.660 nan 8.290 nan 0.000 0.572 138 A N 0.001 122.984 122.820 0.273 0.000 1.975 138 A HA 0.170 4.490 4.320 -0.000 0.000 0.215 138 A C 2.248 179.839 177.584 0.012 0.000 1.170 138 A CA 1.801 53.915 52.037 0.128 0.000 0.656 138 A CB -0.290 18.810 19.000 0.165 0.000 0.821 138 A HN 0.230 nan 8.150 nan 0.000 0.449 139 K N 0.941 121.342 120.400 0.002 0.000 2.044 139 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 139 K C 1.668 178.195 176.600 -0.122 0.000 1.049 139 K CA 1.795 58.052 56.287 -0.051 0.000 0.927 139 K CB -0.395 32.059 32.500 -0.078 0.000 0.713 139 K HN 0.486 nan 8.250 nan 0.000 0.443 140 K N 0.134 120.402 120.400 -0.221 0.000 2.293 140 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 140 K C 0.631 177.149 176.600 -0.135 0.000 1.045 140 K CA 0.862 57.021 56.287 -0.213 0.000 0.933 140 K CB -0.141 32.213 32.500 -0.243 0.000 0.736 140 K HN 0.232 nan 8.250 nan 0.000 0.463 141 I N 0.889 121.387 120.570 -0.120 0.000 2.354 141 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 141 I C 0.197 176.251 176.117 -0.105 0.000 0.989 141 I CA -0.544 60.684 61.300 -0.120 0.000 1.188 141 I CB 1.664 39.565 38.000 -0.165 0.000 1.342 141 I HN -0.062 nan 8.210 nan 0.000 0.457 142 R N 5.298 125.746 120.500 -0.087 0.000 2.338 142 R HA 0.826 5.166 4.340 -0.000 0.000 0.317 142 R C -1.290 174.962 176.300 -0.080 0.000 0.968 142 R CA -0.523 55.534 56.100 -0.072 0.000 0.849 142 R CB 1.477 31.745 30.300 -0.053 0.000 1.128 142 R HN 0.488 nan 8.270 nan 0.000 0.448 143 V N 4.427 124.288 119.914 -0.088 0.000 2.577 143 V HA 0.655 4.775 4.120 -0.000 0.000 0.303 143 V C -0.034 176.004 176.094 -0.093 0.000 1.042 143 V CA -0.736 61.508 62.300 -0.095 0.000 0.872 143 V CB 1.357 33.106 31.823 -0.124 0.000 0.998 143 V HN 0.934 nan 8.190 nan 0.000 0.423 144 I N 1.872 122.398 120.570 -0.073 0.000 2.846 144 I HA 1.073 5.243 4.170 -0.000 0.000 0.307 144 I C -0.408 175.679 176.117 -0.050 0.000 1.053 144 I CA -0.773 60.486 61.300 -0.067 0.000 1.050 144 I CB 2.392 40.376 38.000 -0.027 0.000 1.239 144 I HN 0.682 nan 8.210 nan 0.000 0.439 145 A N 2.650 125.443 122.820 -0.046 0.000 2.572 145 A HA 0.729 5.048 4.320 -0.000 0.000 0.295 145 A C -1.899 175.831 177.584 0.243 0.000 1.072 145 A CA -0.471 51.593 52.037 0.045 0.000 0.691 145 A CB 1.429 20.389 19.000 -0.067 0.000 1.291 145 A HN 0.956 nan 8.150 nan 0.000 0.404 146 H N 0.401 119.603 119.070 0.221 0.000 2.744 146 H HA 0.720 5.276 4.556 -0.000 0.000 0.339 146 H C 0.173 175.560 175.328 0.097 0.000 1.004 146 H CA 0.411 56.584 56.048 0.208 0.000 1.257 146 H CB 1.657 31.466 29.762 0.080 0.000 1.552 146 H HN 0.850 nan 8.280 nan 0.000 0.522 147 A N 3.654 126.110 122.820 -0.606 0.000 2.284 147 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 147 A C 1.339 178.481 177.584 -0.737 0.000 2.353 147 A CA 0.223 51.828 52.037 -0.721 0.000 1.164 147 A CB 0.038 18.293 19.000 -1.241 0.000 1.293 147 A HN 0.656 nan 8.150 nan 0.000 0.586 148 N N -0.501 117.782 118.700 -0.695 0.000 2.368 148 N HA 0.068 4.808 4.740 -0.000 0.000 0.178 148 N C 0.579 175.828 175.510 -0.433 0.000 1.021 148 N CA 1.563 54.352 53.050 -0.436 0.000 0.875 148 N CB 0.204 38.528 38.487 -0.272 0.000 1.020 148 N HN 0.703 nan 8.380 nan 0.000 0.433 149 T N -2.667 111.645 114.554 -0.404 0.000 2.888 149 T HA 0.485 4.835 4.350 -0.000 0.000 0.288 149 T C -0.391 174.337 174.700 0.047 0.000 1.063 149 T CA -0.676 61.381 62.100 -0.071 0.000 1.010 149 T CB 1.811 70.705 68.868 0.043 0.000 1.214 149 T HN -0.204 nan 8.240 nan 0.000 0.533 150 T N 1.746 116.467 114.554 0.278 0.000 2.744 150 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 150 T C -0.152 174.622 174.700 0.124 0.000 0.957 150 T CA -0.484 61.788 62.100 0.286 0.000 1.002 150 T CB 0.187 69.204 68.868 0.248 0.000 0.919 150 T HN 0.628 nan 8.240 nan 0.000 0.468 151 I N 2.001 122.583 120.570 0.019 0.000 2.488 151 I HA 0.556 4.726 4.170 -0.000 0.000 0.299 151 I C 1.075 177.090 176.117 -0.169 0.000 0.984 151 I CA 0.614 61.803 61.300 -0.186 0.000 1.250 151 I CB 0.901 38.552 38.000 -0.581 0.000 1.389 151 I HN 0.833 nan 8.210 nan 0.000 0.488 152 G N 5.665 114.372 108.800 -0.154 0.000 2.195 152 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.224 152 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.224 152 G C 0.039 174.903 174.900 -0.061 0.000 0.990 152 G CA -0.168 44.861 45.100 -0.119 0.000 0.639 152 G HN 0.507 nan 8.290 nan 0.000 0.514 153 L N 2.846 124.049 121.223 -0.033 0.000 2.452 153 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 153 L C -1.201 175.669 176.870 0.000 0.000 1.188 153 L CA -1.681 53.155 54.840 -0.008 0.000 0.821 153 L CB 0.385 42.452 42.059 0.013 0.000 1.102 153 L HN 0.028 nan 8.230 nan 0.000 0.470 154 P HA 0.104 nan 4.420 nan 0.000 0.275 154 P C 0.537 177.857 177.300 0.033 0.000 1.227 154 P CA 0.280 63.389 63.100 0.015 0.000 0.781 154 P CB 1.266 32.972 31.700 0.009 0.000 0.906 155 G N 1.361 110.189 108.800 0.047 0.000 2.175 155 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 155 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 155 G C 0.221 175.173 174.900 0.086 0.000 0.982 155 G CA 0.388 45.528 45.100 0.067 0.000 0.641 155 G HN 0.923 nan 8.290 nan 0.000 0.527 156 T N -1.986 112.615 114.554 0.079 0.000 2.918 156 T HA 0.739 5.089 4.350 -0.000 0.000 0.286 156 T C -0.821 173.965 174.700 0.143 0.000 1.026 156 T CA -0.776 61.382 62.100 0.097 0.000 1.031 156 T CB 2.691 71.589 68.868 0.049 0.000 1.046 156 T HN 1.161 nan 8.240 nan 0.000 0.479 157 F N 1.249 121.190 119.950 -0.016 0.000 2.585 157 F HA 0.605 5.132 4.527 -0.000 0.000 0.319 157 F C -0.702 175.069 175.800 -0.048 0.000 1.165 157 F CA -0.370 57.604 58.000 -0.044 0.000 0.949 157 F CB 1.976 40.954 39.000 -0.036 0.000 1.218 157 F HN 0.780 nan 8.300 nan 0.000 0.453 158 S N 3.675 119.022 115.700 -0.588 0.000 2.638 158 S HA 0.977 5.447 4.470 -0.000 0.000 0.298 158 S C -0.806 173.495 174.600 -0.499 0.000 1.111 158 S CA -0.548 57.399 58.200 -0.422 0.000 1.027 158 S CB 1.746 64.732 63.200 -0.357 0.000 1.064 158 S HN 0.898 nan 8.310 nan 0.000 0.525 159 A N 1.085 123.733 122.820 -0.288 0.000 2.572 159 A HA 0.758 5.078 4.320 -0.000 0.000 0.295 159 A C -0.530 176.954 177.584 -0.165 0.000 1.072 159 A CA -0.729 51.199 52.037 -0.181 0.000 0.691 159 A CB 1.372 20.362 19.000 -0.016 0.000 1.291 159 A HN 0.504 nan 8.150 nan 0.000 0.404 160 R N 0.007 120.446 120.500 -0.101 0.000 2.410 160 R HA 0.546 4.886 4.340 -0.000 0.000 0.288 160 R C -0.954 175.334 176.300 -0.021 0.000 1.051 160 R CA -0.412 55.641 56.100 -0.078 0.000 1.021 160 R CB 0.979 31.258 30.300 -0.036 0.000 1.032 160 R HN 0.959 nan 8.270 nan 0.000 0.481 161 L N 3.775 124.980 121.223 -0.031 0.000 2.335 161 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 161 L C -0.601 176.289 176.870 0.034 0.000 1.037 161 L CA 0.524 55.378 54.840 0.023 0.000 0.895 161 L CB 1.177 43.239 42.059 0.005 0.000 1.266 161 L HN 0.769 nan 8.230 nan 0.000 0.439 162 Q N 5.479 125.314 119.800 0.058 0.000 2.907 162 Q HA 0.405 4.745 4.340 -0.000 0.000 0.262 162 Q C -2.320 173.716 176.000 0.060 0.000 0.997 162 Q CA -1.881 53.942 55.803 0.034 0.000 0.797 162 Q CB 0.548 29.282 28.738 -0.007 0.000 1.228 162 Q HN 0.450 nan 8.270 nan 0.000 0.466 163 P HA -0.109 nan 4.420 nan 0.000 0.255 163 P C 0.277 177.591 177.300 0.025 0.000 1.161 163 P CA 0.831 63.972 63.100 0.069 0.000 0.768 163 P CB 0.090 31.833 31.700 0.073 0.000 0.746 167 T N -0.601 113.942 114.554 -0.018 0.000 3.442 167 T HA 0.524 4.873 4.350 -0.000 0.000 0.295 167 T C 0.594 175.287 174.700 -0.013 0.000 1.007 167 T CA 1.632 63.724 62.100 -0.013 0.000 0.962 167 T CB -0.901 67.960 68.868 -0.012 0.000 1.187 167 T HN 0.874 nan 8.240 nan 0.000 0.490 168 D N 0.963 121.355 120.400 -0.013 0.000 2.772 168 D HA -0.130 4.510 4.640 -0.000 0.000 0.233 168 D C -0.024 176.261 176.300 -0.024 0.000 1.143 168 D CA 0.783 54.775 54.000 -0.013 0.000 0.700 168 D CB -2.378 nan 40.800 nan 0.000 1.076 168 D HN 0.810 nan 8.370 nan 0.000 0.430 169 D N -0.839 119.544 120.400 -0.029 0.000 2.363 169 D HA 0.347 4.987 4.640 -0.000 0.000 0.263 169 D C -0.704 175.563 176.300 -0.054 0.000 1.258 169 D CA -1.568 52.410 54.000 -0.036 0.000 0.907 169 D CB 1.351 42.132 40.800 -0.032 0.000 1.107 169 D HN 0.267 nan 8.370 nan 0.000 0.495 170 P HA -0.116 nan 4.420 nan 0.000 0.215 170 P C 1.058 178.299 177.300 -0.098 0.000 1.157 170 P CA 1.880 64.925 63.100 -0.092 0.000 0.874 170 P CB -0.069 31.585 31.700 -0.076 0.000 0.790 171 D N -0.835 119.525 120.400 -0.068 0.000 2.123 171 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 171 D C 2.217 178.478 176.300 -0.064 0.000 0.992 171 D CA 1.579 55.544 54.000 -0.059 0.000 0.833 171 D CB -1.620 39.158 40.800 -0.036 0.000 0.954 171 D HN 0.293 nan 8.370 nan 0.000 0.455 172 G N -0.388 108.377 108.800 -0.057 0.000 2.494 172 G HA2 0.250 4.210 3.960 -0.000 0.000 0.216 172 G HA3 0.250 4.210 3.960 -0.000 0.000 0.216 172 G C 1.917 176.781 174.900 -0.060 0.000 1.140 172 G CA 1.724 46.795 45.100 -0.049 0.000 0.801 172 G HN 0.855 nan 8.290 nan 0.000 0.536 173 I N 0.873 121.393 120.570 -0.082 0.000 2.133 173 I HA 0.176 4.346 4.170 -0.000 0.000 0.238 173 I C 2.604 178.623 176.117 -0.164 0.000 1.074 173 I CA 1.863 63.105 61.300 -0.097 0.000 1.342 173 I CB -1.129 36.800 38.000 -0.119 0.000 1.053 173 I HN 0.220 nan 8.210 nan 0.000 0.404 174 L N 1.379 122.465 121.223 -0.229 0.000 1.978 174 L HA -0.208 4.132 4.340 -0.000 0.000 0.218 174 L C 2.871 179.581 176.870 -0.267 0.000 1.075 174 L CA 2.823 57.469 54.840 -0.323 0.000 0.767 174 L CB -1.056 40.849 42.059 -0.257 0.000 0.890 174 L HN 0.477 nan 8.230 nan 0.000 0.434 175 A N -1.923 120.807 122.820 -0.149 0.000 1.940 175 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 175 A C 2.528 180.081 177.584 -0.052 0.000 1.176 175 A CA 2.099 54.084 52.037 -0.088 0.000 0.631 175 A CB -1.112 17.866 19.000 -0.038 0.000 0.814 175 A HN 0.574 nan 8.150 nan 0.000 0.446 176 S N -0.857 114.823 115.700 -0.033 0.000 2.383 176 S HA 0.050 4.520 4.470 -0.000 0.000 0.227 176 S C 1.054 175.680 174.600 0.043 0.000 1.026 176 S CA 0.242 58.480 58.200 0.063 0.000 0.981 176 S CB -0.607 62.633 63.200 0.068 0.000 0.818 176 S HN 0.447 nan 8.310 nan 0.000 0.472 180 G N 0.908 109.565 108.800 -0.239 0.000 2.402 180 G HA2 0.016 3.976 3.960 -0.000 0.000 0.216 180 G HA3 0.016 3.976 3.960 -0.000 0.000 0.216 180 G C 1.788 176.513 174.900 -0.293 0.000 1.162 180 G CA 1.301 45.909 45.100 -0.819 0.000 0.777 180 G HN 0.463 nan 8.290 nan 0.000 0.539 181 L N 1.351 122.539 121.223 -0.060 0.000 2.291 181 L HA -0.022 4.318 4.340 -0.000 0.000 0.214 181 L C 3.180 180.015 176.870 -0.059 0.000 1.120 181 L CA 1.452 56.399 54.840 0.179 0.000 0.799 181 L CB -0.539 41.763 42.059 0.405 0.000 0.925 181 L HN 0.403 nan 8.230 nan 0.000 0.446 182 T N -4.134 110.201 114.554 -0.365 0.000 2.995 182 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 182 T C 1.359 175.759 174.700 -0.500 0.000 1.091 182 T CA 0.879 62.437 62.100 -0.904 0.000 1.128 182 T CB -0.338 68.080 68.868 -0.750 0.000 0.891 182 T HN 0.279 nan 8.240 nan 0.000 0.492 183 Y N 1.372 121.582 120.300 -0.150 0.000 2.457 183 Y HA 0.473 5.023 4.550 -0.000 0.000 0.263 183 Y C 1.850 177.797 175.900 0.078 0.000 1.164 183 Y CA -0.386 57.709 58.100 -0.007 0.000 1.274 183 Y CB 0.119 38.593 38.460 0.024 0.000 1.097 183 Y HN 0.392 nan 8.280 nan 0.000 0.523 184 G N 0.955 109.914 108.800 0.265 0.000 2.204 184 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 184 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 184 G C -0.434 174.642 174.900 0.293 0.000 1.062 184 G CA -0.305 45.073 45.100 0.462 0.000 0.798 184 G HN 0.085 nan 8.290 nan 0.000 0.496 185 I N -0.026 120.625 120.570 0.135 0.000 2.359 185 I HA 0.658 4.828 4.170 -0.000 0.000 0.294 185 I C 1.343 177.397 176.117 -0.105 0.000 0.987 185 I CA 0.488 61.763 61.300 -0.042 0.000 1.225 185 I CB 0.713 38.614 38.000 -0.164 0.000 1.366 185 I HN 1.147 nan 8.210 nan 0.000 0.466 186 G N 4.823 113.462 108.800 -0.269 0.000 2.164 186 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.154 186 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.154 186 G C 0.449 174.985 174.900 -0.607 0.000 1.014 186 G CA 0.198 45.118 45.100 -0.299 0.000 0.683 186 G HN 0.637 nan 8.290 nan 0.000 0.500 187 D N 0.683 120.497 120.400 -0.976 0.000 2.194 187 D HA 0.222 4.862 4.640 -0.000 0.000 0.204 187 D C 2.278 178.366 176.300 -0.354 0.000 0.964 187 D CA 1.437 54.888 54.000 -0.915 0.000 0.846 187 D CB -0.732 39.541 40.800 -0.878 0.000 0.962 187 D HN 0.723 nan 8.370 nan 0.000 0.490 188 A N 0.464 123.114 122.820 -0.283 0.000 1.855 188 A HA 0.245 4.565 4.320 -0.000 0.000 0.215 188 A C 1.276 178.819 177.584 -0.068 0.000 1.191 188 A CA 1.448 53.403 52.037 -0.137 0.000 0.613 188 A CB -0.091 18.771 19.000 -0.229 0.000 0.829 188 A HN 0.271 nan 8.150 nan 0.000 0.442 189 V N -1.393 118.423 119.914 -0.164 0.000 3.174 189 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 189 V C -2.089 173.912 176.094 -0.156 0.000 1.554 189 V CA -0.753 61.447 62.300 -0.167 0.000 1.016 189 V CB 2.010 33.721 31.823 -0.187 0.000 1.197 189 V HN 0.281 nan 8.190 nan 0.000 0.453 190 I N 5.409 125.880 120.570 -0.165 0.000 2.371 190 I HA 0.694 4.864 4.170 -0.000 0.000 0.282 190 I C 0.654 176.514 176.117 -0.428 0.000 1.031 190 I CA 0.238 61.439 61.300 -0.166 0.000 1.180 190 I CB 1.198 39.187 38.000 -0.019 0.000 1.336 190 I HN 0.811 nan 8.210 nan 0.000 0.467 191 G N 5.768 114.335 108.800 -0.388 0.000 3.251 191 G HA2 0.848 4.808 3.960 -0.000 0.000 0.248 191 G HA3 0.848 4.808 3.960 -0.000 0.000 0.248 191 G C -1.587 173.080 174.900 -0.388 0.000 1.320 191 G CA -0.530 44.267 45.100 -0.505 0.000 0.982 191 G HN 0.314 nan 8.290 nan 0.000 0.575 192 L N -0.578 120.506 121.223 -0.231 0.000 2.735 192 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 192 L C -1.865 174.947 176.870 -0.097 0.000 0.920 192 L CA -0.737 54.077 54.840 -0.044 0.000 0.958 192 L CB 2.185 44.359 42.059 0.192 0.000 1.499 192 L HN 0.472 nan 8.230 nan 0.000 0.441 193 N N 5.447 124.093 118.700 -0.090 0.000 2.589 193 N HA 0.536 5.276 4.740 -0.000 0.000 0.232 193 N C -2.638 172.848 175.510 -0.040 0.000 1.015 193 N CA -1.394 51.587 53.050 -0.114 0.000 0.931 193 N CB 1.051 39.456 38.487 -0.136 0.000 1.150 193 N HN 0.434 nan 8.380 nan 0.000 0.512 194 P HA 0.158 nan 4.420 nan 0.000 0.281 194 P C 0.863 178.170 177.300 0.011 0.000 1.249 194 P CA -0.496 62.611 63.100 0.012 0.000 0.810 194 P CB 1.669 33.387 31.700 0.030 0.000 1.008 195 V N 0.097 120.018 119.914 0.011 0.000 2.323 195 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 195 V C 1.116 177.221 176.094 0.019 0.000 1.041 195 V CA 1.786 64.093 62.300 0.013 0.000 1.025 195 V CB -1.065 30.762 31.823 0.007 0.000 0.656 195 V HN 0.585 nan 8.190 nan 0.000 0.451 196 D N 1.834 122.245 120.400 0.018 0.000 2.435 196 D HA 0.053 4.693 4.640 -0.000 0.000 0.230 196 D C 0.045 176.362 176.300 0.029 0.000 1.215 196 D CA -0.395 53.618 54.000 0.021 0.000 0.947 196 D CB 0.326 41.136 40.800 0.017 0.000 1.048 196 D HN 0.534 nan 8.370 nan 0.000 0.512 197 D N 0.946 121.366 120.400 0.035 0.000 2.538 197 D HA -0.013 4.627 4.640 -0.000 0.000 0.234 197 D C 0.116 176.444 176.300 0.047 0.000 1.191 197 D CA -0.474 53.553 54.000 0.046 0.000 0.828 197 D CB -0.573 40.264 40.800 0.061 0.000 0.981 197 D HN 0.131 nan 8.370 nan 0.000 0.490 198 S N -1.716 114.006 115.700 0.036 0.000 2.603 198 S HA 0.175 4.645 4.470 -0.000 0.000 0.268 198 S C 1.320 175.942 174.600 0.037 0.000 1.317 198 S CA -0.476 57.743 58.200 0.033 0.000 1.012 198 S CB 1.438 64.652 63.200 0.024 0.000 0.926 198 S HN 0.067 nan 8.310 nan 0.000 0.539 199 T N 1.758 116.333 114.554 0.035 0.000 2.635 199 T HA -0.149 4.200 4.350 -0.000 0.000 0.267 199 T C 1.179 175.898 174.700 0.033 0.000 1.040 199 T CA 1.958 64.080 62.100 0.037 0.000 1.156 199 T CB -0.736 68.152 68.868 0.033 0.000 0.863 199 T HN 0.710 nan 8.240 nan 0.000 0.430 200 D N 0.682 121.098 120.400 0.027 0.000 2.133 200 D HA -0.100 4.540 4.640 -0.000 0.000 0.195 200 D C 2.357 178.673 176.300 0.027 0.000 0.997 200 D CA 1.261 55.276 54.000 0.024 0.000 0.840 200 D CB -0.523 40.288 40.800 0.019 0.000 0.947 200 D HN 0.334 nan 8.370 nan 0.000 0.452 201 S N -0.251 115.466 115.700 0.028 0.000 2.368 201 S HA -0.101 4.369 4.470 -0.000 0.000 0.224 201 S C 2.163 176.788 174.600 0.042 0.000 1.029 201 S CA 0.755 58.973 58.200 0.030 0.000 0.988 201 S CB -0.195 63.022 63.200 0.028 0.000 0.838 201 S HN 0.041 nan 8.310 nan 0.000 0.462 202 V N 1.513 121.455 119.914 0.046 0.000 2.343 202 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 202 V C 2.479 178.608 176.094 0.059 0.000 1.051 202 V CA 1.751 64.085 62.300 0.055 0.000 1.036 202 V CB -0.685 31.167 31.823 0.050 0.000 0.654 202 V HN 0.419 nan 8.190 nan 0.000 0.451 203 V N 0.200 120.142 119.914 0.047 0.000 2.407 203 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 203 V C 3.062 179.184 176.094 0.048 0.000 1.055 203 V CA 2.624 64.950 62.300 0.044 0.000 1.049 203 V CB -1.082 30.761 31.823 0.033 0.000 0.662 203 V HN 0.654 nan 8.190 nan 0.000 0.455 204 R N -0.176 120.349 120.500 0.041 0.000 2.075 204 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 204 R C 2.131 178.458 176.300 0.045 0.000 1.126 204 R CA 1.844 57.964 56.100 0.033 0.000 0.963 204 R CB -1.170 29.141 30.300 0.019 0.000 0.858 204 R HN 0.574 nan 8.270 nan 0.000 0.435 205 L N 0.230 121.496 121.223 0.073 0.000 1.994 205 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 205 L C 2.830 179.843 176.870 0.238 0.000 1.071 205 L CA 1.460 56.380 54.840 0.134 0.000 0.745 205 L CB -0.541 41.633 42.059 0.192 0.000 0.892 205 L HN 0.273 nan 8.230 nan 0.000 0.431 206 L N -0.248 121.091 121.223 0.193 0.000 2.042 206 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 206 L C 2.427 179.393 176.870 0.160 0.000 1.076 206 L CA 1.119 56.069 54.840 0.182 0.000 0.749 206 L CB -0.716 41.400 42.059 0.095 0.000 0.893 206 L HN 0.378 nan 8.230 nan 0.000 0.432 207 N N -0.343 118.420 118.700 0.105 0.000 2.120 207 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 207 N C 2.012 177.576 175.510 0.089 0.000 1.024 207 N CA 1.094 54.193 53.050 0.081 0.000 0.852 207 N CB -0.232 38.286 38.487 0.052 0.000 1.003 207 N HN 0.134 nan 8.380 nan 0.000 0.424 208 K N 0.095 120.533 120.400 0.065 0.000 2.062 208 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 208 K C 2.034 178.666 176.600 0.054 0.000 1.051 208 K CA 0.438 56.734 56.287 0.015 0.000 0.941 208 K CB -0.754 31.690 32.500 -0.093 0.000 0.719 208 K HN 0.193 nan 8.250 nan 0.000 0.440 209 F N 1.404 121.404 119.950 0.083 0.000 2.126 209 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 209 F C 2.595 178.490 175.800 0.159 0.000 1.096 209 F CA 1.914 59.988 58.000 0.123 0.000 1.255 209 F CB -0.440 38.600 39.000 0.066 0.000 0.997 209 F HN 0.173 nan 8.300 nan 0.000 0.479 210 E N 0.727 121.098 120.200 0.285 0.000 2.152 210 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 210 E C 2.187 178.877 176.600 0.150 0.000 0.983 210 E CA 1.557 58.062 56.400 0.174 0.000 0.818 210 E CB -0.359 29.404 29.700 0.106 0.000 0.758 210 E HN 0.414 nan 8.360 nan 0.000 0.467 211 E N 0.404 120.697 120.200 0.155 0.000 2.051 211 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 211 E C 1.901 178.615 176.600 0.190 0.000 0.991 211 E CA 1.408 57.886 56.400 0.130 0.000 0.799 211 E CB -1.234 28.533 29.700 0.111 0.000 0.748 211 E HN 0.433 nan 8.360 nan 0.000 0.449 212 F N 1.059 121.079 119.950 0.117 0.000 2.102 212 F HA -0.066 4.460 4.527 -0.000 0.000 0.298 212 F C 2.521 178.495 175.800 0.290 0.000 1.105 212 F CA 2.174 60.305 58.000 0.218 0.000 1.239 212 F CB -0.201 38.892 39.000 0.155 0.000 0.991 212 F HN 0.115 nan 8.300 nan 0.000 0.474 213 R N -0.150 120.426 120.500 0.125 0.000 2.080 213 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 213 R C 2.629 178.906 176.300 -0.039 0.000 1.137 213 R CA 1.740 57.827 56.100 -0.022 0.000 0.943 213 R CB -0.925 29.419 30.300 0.072 0.000 0.846 213 R HN 0.425 nan 8.270 nan 0.000 0.431 214 S N 0.218 115.918 115.700 0.000 0.000 2.368 214 S HA -0.176 4.294 4.470 -0.000 0.000 0.225 214 S C 2.120 176.679 174.600 -0.068 0.000 1.030 214 S CA 1.930 60.117 58.200 -0.022 0.000 0.999 214 S CB -0.219 62.977 63.200 -0.007 0.000 0.844 214 S HN 0.325 nan 8.310 nan 0.000 0.459 215 K N -0.093 120.241 120.400 -0.110 0.000 2.020 215 K HA -0.122 4.198 4.320 -0.000 0.000 0.212 215 K C 1.463 177.772 176.600 -0.485 0.000 1.050 215 K CA 1.908 58.013 56.287 -0.303 0.000 0.929 215 K CB -1.175 31.134 32.500 -0.318 0.000 0.714 215 K HN 0.840 nan 8.250 nan 0.000 0.443 216 W N 0.607 121.869 121.300 -0.062 0.000 3.256 216 W HA 0.287 4.947 4.660 -0.000 0.000 0.269 216 W C 0.483 177.098 176.519 0.161 0.000 1.310 216 W CA 0.084 57.477 57.345 0.081 0.000 1.673 216 W CB 0.100 29.623 29.460 0.105 0.000 1.115 216 W HN 0.396 nan 8.180 nan 0.000 0.686 217 D N 0.285 120.764 120.400 0.133 0.000 2.723 217 D HA -0.168 4.472 4.640 -0.000 0.000 0.236 217 D C -0.532 175.746 176.300 -0.036 0.000 1.138 217 D CA 0.501 54.550 54.000 0.081 0.000 0.676 217 D CB -1.154 39.727 40.800 0.135 0.000 1.069 217 D HN -0.113 nan 8.370 nan 0.000 0.430 218 V N 1.794 121.554 119.914 -0.257 0.000 2.455 218 V HA 0.297 4.417 4.120 -0.000 0.000 0.273 218 V C -1.491 174.386 176.094 -0.362 0.000 1.045 218 V CA -0.882 60.968 62.300 -0.750 0.000 0.976 218 V CB 1.246 32.649 31.823 -0.701 0.000 0.993 218 V HN 0.156 nan 8.190 nan 0.000 0.475 219 P HA 0.273 nan 4.420 nan 0.000 0.266 219 P C -0.253 177.052 177.300 0.009 0.000 1.586 219 P CA 0.374 63.436 63.100 -0.064 0.000 1.088 219 P CB 0.804 32.518 31.700 0.023 0.000 1.584 220 T N 1.879 116.396 114.554 -0.062 0.000 2.653 220 T HA 0.406 4.756 4.350 -0.000 0.000 0.306 220 T C -1.684 172.920 174.700 -0.161 0.000 1.426 220 T CA -0.376 61.666 62.100 -0.096 0.000 1.008 220 T CB 1.037 69.858 68.868 -0.079 0.000 1.692 220 T HN 0.064 nan 8.240 nan 0.000 0.483 221 Q N 1.276 120.946 119.800 -0.216 0.000 2.345 221 Q HA 0.648 4.988 4.340 -0.000 0.000 0.268 221 Q C -0.495 175.388 176.000 -0.195 0.000 1.054 221 Q CA -0.675 54.973 55.803 -0.258 0.000 0.835 221 Q CB 1.938 30.413 28.738 -0.438 0.000 1.339 221 Q HN 0.779 nan 8.270 nan 0.000 0.447 222 T N -2.401 112.053 114.554 -0.167 0.000 2.918 222 T HA 0.793 5.143 4.350 -0.000 0.000 0.286 222 T C -0.635 173.958 174.700 -0.179 0.000 1.026 222 T CA -0.849 61.139 62.100 -0.186 0.000 1.031 222 T CB 1.431 70.230 68.868 -0.115 0.000 1.046 222 T HN 0.766 nan 8.240 nan 0.000 0.479 223 C N 2.509 121.661 119.300 -0.247 0.000 3.050 223 C HA 0.536 4.996 4.460 -0.000 0.000 0.416 223 C C -1.199 173.668 174.990 -0.204 0.000 0.994 223 C CA -0.532 58.397 59.018 -0.147 0.000 1.222 223 C CB 0.206 27.939 27.740 -0.011 0.000 1.612 223 C HN 0.964 nan 8.230 nan 0.000 0.550 224 V N 6.931 126.769 119.914 -0.126 0.000 2.385 224 V HA 0.303 4.423 4.120 -0.000 0.000 0.269 224 V C 0.228 176.255 176.094 -0.112 0.000 1.043 224 V CA -0.221 62.014 62.300 -0.107 0.000 0.906 224 V CB 1.293 33.108 31.823 -0.014 0.000 0.995 224 V HN 0.717 nan 8.190 nan 0.000 0.467 225 L N 5.985 127.060 121.223 -0.247 0.000 2.511 225 L HA 0.355 4.695 4.340 -0.000 0.000 0.239 225 L C 0.884 177.678 176.870 -0.127 0.000 1.400 225 L CA 0.817 55.381 54.840 -0.461 0.000 1.226 225 L CB -0.966 40.461 42.059 -1.054 0.000 1.475 225 L HN 0.781 nan 8.230 nan 0.000 0.428 226 A N -0.567 122.284 122.820 0.053 0.000 2.806 226 A HA 0.392 4.712 4.320 -0.000 0.000 0.254 226 A C 0.101 177.802 177.584 0.195 0.000 1.437 226 A CA -0.405 51.703 52.037 0.119 0.000 0.903 226 A CB 0.179 19.233 19.000 0.091 0.000 1.609 226 A HN 0.457 nan 8.150 nan 0.000 0.505 227 H N -0.607 118.518 119.070 0.093 0.000 2.615 227 H HA 0.163 4.719 4.556 -0.000 0.000 0.363 227 H C 1.405 176.748 175.328 0.024 0.000 1.148 227 H CA 0.613 56.703 56.048 0.071 0.000 1.401 227 H CB 1.632 31.443 29.762 0.082 0.000 1.461 227 H HN 0.322 nan 8.280 nan 0.000 0.588 228 V N 5.121 124.728 119.914 -0.511 0.000 2.287 228 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 228 V C 2.049 178.111 176.094 -0.053 0.000 1.053 228 V CA 2.295 64.414 62.300 -0.302 0.000 1.027 228 V CB -0.329 31.224 31.823 -0.450 0.000 0.646 228 V HN 0.773 nan 8.190 nan 0.000 0.447 229 K N -0.683 119.806 120.400 0.149 0.000 2.147 229 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 229 K C 2.049 178.736 176.600 0.145 0.000 1.049 229 K CA 1.825 58.231 56.287 0.198 0.000 0.936 229 K CB -0.426 32.244 32.500 0.283 0.000 0.722 229 K HN 0.562 nan 8.250 nan 0.000 0.446 230 T N 1.444 116.103 114.554 0.175 0.000 2.701 230 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 230 T C 1.031 175.772 174.700 0.069 0.000 1.040 230 T CA 0.915 63.080 62.100 0.109 0.000 1.147 230 T CB -0.064 68.875 68.868 0.118 0.000 0.865 230 T HN 0.280 nan 8.240 nan 0.000 0.426 237 R N 0.746 121.255 120.500 0.016 0.000 2.310 237 R HA 0.162 4.502 4.340 -0.000 0.000 0.202 237 R C 0.821 177.130 176.300 0.015 0.000 0.933 237 R CA 0.911 57.020 56.100 0.015 0.000 1.054 237 R CB 0.834 31.145 30.300 0.018 0.000 0.985 237 R HN 0.380 nan 8.270 nan 0.000 0.489 238 G N 0.234 109.042 108.800 0.014 0.000 2.179 238 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 238 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 238 G C 0.201 175.111 174.900 0.016 0.000 0.990 238 G CA -0.160 44.947 45.100 0.013 0.000 0.646 238 G HN 0.452 nan 8.290 nan 0.000 0.517 239 A N 1.570 124.401 122.820 0.019 0.000 2.488 239 A HA 0.615 4.935 4.320 -0.000 0.000 0.249 239 A C -1.334 176.262 177.584 0.019 0.000 1.083 239 A CA -0.316 51.737 52.037 0.025 0.000 0.768 239 A CB 0.177 19.196 19.000 0.031 0.000 1.017 239 A HN 0.294 nan 8.150 nan 0.000 0.496 240 P HA 0.358 nan 4.420 nan 0.000 0.292 240 P C -0.525 176.780 177.300 0.007 0.000 1.287 240 P CA -0.010 63.097 63.100 0.011 0.000 0.800 240 P CB 1.490 33.200 31.700 0.017 0.000 0.945 241 T N 0.977 115.521 114.554 -0.015 0.000 2.900 241 T HA 0.571 4.921 4.350 -0.000 0.000 0.295 241 T C 1.195 175.855 174.700 -0.067 0.000 1.044 241 T CA -0.230 61.850 62.100 -0.035 0.000 0.995 241 T CB 1.153 70.004 68.868 -0.030 0.000 1.072 241 T HN 0.338 nan 8.240 nan 0.000 0.473 242 G N 2.895 111.635 108.800 -0.100 0.000 2.417 242 G HA2 0.263 4.223 3.960 -0.000 0.000 0.212 242 G HA3 0.263 4.223 3.960 -0.000 0.000 0.212 242 G C 0.232 175.029 174.900 -0.172 0.000 1.187 242 G CA 0.367 45.372 45.100 -0.157 0.000 0.804 242 G HN 0.597 nan 8.290 nan 0.000 0.534 243 L N -0.005 121.136 121.223 -0.136 0.000 2.313 243 L HA 0.638 4.978 4.340 -0.000 0.000 0.268 243 L C -0.933 175.919 176.870 -0.031 0.000 1.010 243 L CA -1.105 53.682 54.840 -0.089 0.000 0.814 243 L CB 2.582 44.628 42.059 -0.023 0.000 1.304 243 L HN -0.176 nan 8.230 nan 0.000 0.441 244 V N 1.308 121.196 119.914 -0.042 0.000 2.407 244 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 244 V C -0.717 175.335 176.094 -0.070 0.000 1.018 244 V CA -0.437 61.830 62.300 -0.055 0.000 0.842 244 V CB 1.524 33.285 31.823 -0.104 0.000 0.996 244 V HN 0.422 nan 8.190 nan 0.000 0.426 245 F N 4.355 124.188 119.950 -0.195 0.000 2.399 245 F HA 0.794 5.321 4.527 -0.000 0.000 0.334 245 F C -0.097 175.531 175.800 -0.287 0.000 1.097 245 F CA 0.012 57.833 58.000 -0.299 0.000 1.076 245 F CB 1.666 40.427 39.000 -0.398 0.000 1.162 245 F HN 0.522 nan 8.300 nan 0.000 0.495 246 Q N 3.239 122.235 119.800 -1.341 0.000 2.378 246 Q HA 0.312 4.652 4.340 -0.000 0.000 0.262 246 Q C -1.536 173.781 176.000 -1.139 0.000 0.978 246 Q CA -0.491 54.647 55.803 -1.109 0.000 0.918 246 Q CB 2.060 30.309 28.738 -0.816 0.000 1.415 246 Q HN 0.657 nan 8.270 nan 0.000 0.409 247 S N 3.717 118.853 115.700 -0.940 0.000 2.565 247 S HA 0.719 5.189 4.470 -0.000 0.000 0.276 247 S C 0.111 174.154 174.600 -0.929 0.000 1.326 247 S CA -0.353 57.387 58.200 -0.767 0.000 1.045 247 S CB -0.026 62.788 63.200 -0.644 0.000 0.918 247 S HN 0.544 nan 8.310 nan 0.000 0.505 248 I N -0.781 119.398 120.570 -0.651 0.000 3.042 248 I HA 0.993 5.163 4.170 -0.000 0.000 0.310 248 I C -0.540 175.443 176.117 -0.223 0.000 1.117 248 I CA -1.370 59.717 61.300 -0.355 0.000 1.003 248 I CB 1.972 39.818 38.000 -0.255 0.000 1.228 248 I HN 0.615 nan 8.210 nan 0.000 0.443 249 A N 1.722 124.475 122.820 -0.111 0.000 2.437 249 A HA 0.770 5.090 4.320 -0.000 0.000 0.292 249 A C 0.416 177.889 177.584 -0.185 0.000 1.173 249 A CA -0.265 51.754 52.037 -0.030 0.000 0.785 249 A CB 1.204 20.293 19.000 0.148 0.000 1.351 249 A HN 1.054 nan 8.150 nan 0.000 0.431 250 G N -0.280 108.445 108.800 -0.125 0.000 3.233 250 G HA2 0.424 4.384 3.960 -0.000 0.000 0.227 250 G HA3 0.424 4.384 3.960 -0.000 0.000 0.227 250 G C 0.338 175.160 174.900 -0.129 0.000 1.175 250 G CA 0.913 45.934 45.100 -0.131 0.000 0.781 250 G HN 1.537 nan 8.290 nan 0.000 0.542 251 S N -1.874 113.729 115.700 -0.161 0.000 2.556 251 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 251 S C 0.448 174.928 174.600 -0.200 0.000 1.135 251 S CA -0.425 57.686 58.200 -0.147 0.000 0.858 251 S CB 2.044 65.180 63.200 -0.108 0.000 1.114 251 S HN 0.063 nan 8.310 nan 0.000 0.468 252 E N 1.010 121.104 120.200 -0.176 0.000 2.204 252 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 252 E C 2.159 178.643 176.600 -0.194 0.000 0.990 252 E CA 1.574 57.858 56.400 -0.194 0.000 0.821 252 E CB -0.407 29.212 29.700 -0.135 0.000 0.750 252 E HN 0.783 nan 8.360 nan 0.000 0.477 253 K N 0.427 120.735 120.400 -0.154 0.000 2.057 253 K HA -0.044 4.276 4.320 -0.000 0.000 0.206 253 K C 2.203 178.700 176.600 -0.172 0.000 1.050 253 K CA 1.408 57.609 56.287 -0.143 0.000 0.935 253 K CB -1.621 30.812 32.500 -0.112 0.000 0.715 253 K HN 0.346 nan 8.250 nan 0.000 0.439 254 G N 1.357 110.059 108.800 -0.163 0.000 2.421 254 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 254 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 254 G C 1.698 176.528 174.900 -0.117 0.000 1.171 254 G CA 0.969 45.986 45.100 -0.139 0.000 0.775 254 G HN 0.582 nan 8.290 nan 0.000 0.543 255 N N 0.469 119.000 118.700 -0.283 0.000 2.120 255 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 255 N C 2.345 177.459 175.510 -0.660 0.000 1.024 255 N CA 1.585 54.192 53.050 -0.740 0.000 0.852 255 N CB -0.903 36.934 38.487 -1.083 0.000 1.003 255 N HN 0.207 nan 8.380 nan 0.000 0.424 256 T N 1.020 115.339 114.554 -0.392 0.000 2.720 256 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 256 T C 1.922 176.520 174.700 -0.170 0.000 1.037 256 T CA 1.404 63.357 62.100 -0.244 0.000 1.144 256 T CB -0.321 68.444 68.868 -0.172 0.000 0.864 256 T HN 0.364 nan 8.240 nan 0.000 0.444 257 A N 0.634 123.339 122.820 -0.191 0.000 1.930 257 A HA 0.026 4.345 4.320 -0.000 0.000 0.217 257 A C 1.841 179.323 177.584 -0.171 0.000 1.175 257 A CA 1.172 53.086 52.037 -0.205 0.000 0.627 257 A CB -0.881 17.942 19.000 -0.295 0.000 0.815 257 A HN 0.483 nan 8.150 nan 0.000 0.443 258 F N -0.459 119.455 119.950 -0.060 0.000 2.604 258 F HA 0.233 4.760 4.527 -0.000 0.000 0.298 258 F C 1.888 177.868 175.800 0.300 0.000 1.131 258 F CA 0.912 58.990 58.000 0.130 0.000 1.457 258 F CB -0.172 38.986 39.000 0.262 0.000 1.095 258 F HN 0.394 nan 8.300 nan 0.000 0.574 259 G N 0.199 109.154 108.800 0.258 0.000 2.164 259 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.212 259 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.212 259 G C -0.148 174.995 174.900 0.405 0.000 1.031 259 G CA -0.020 45.233 45.100 0.254 0.000 0.730 259 G HN 0.459 nan 8.290 nan 0.000 0.501 260 F N -1.165 118.886 119.950 0.169 0.000 2.741 260 F HA 0.815 5.342 4.527 -0.000 0.000 0.313 260 F C -0.806 175.024 175.800 0.051 0.000 1.153 260 F CA -0.996 57.067 58.000 0.105 0.000 0.931 260 F CB 0.988 40.016 39.000 0.046 0.000 1.335 260 F HN 0.208 nan 8.300 nan 0.000 0.460 261 D N -0.422 120.105 120.400 0.211 0.000 2.652 261 D HA 0.407 5.047 4.640 -0.000 0.000 0.285 261 D C 0.980 177.494 176.300 0.358 0.000 1.173 261 D CA -0.304 53.771 54.000 0.125 0.000 0.981 261 D CB 0.933 41.764 40.800 0.051 0.000 1.440 261 D HN 0.865 nan 8.370 nan 0.000 0.485 262 G N -0.141 108.874 108.800 0.358 0.000 2.505 262 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 262 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 262 G C 1.343 176.414 174.900 0.286 0.000 1.145 262 G CA 1.882 47.249 45.100 0.445 0.000 0.761 262 G HN 0.740 nan 8.290 nan 0.000 0.571 263 A N -0.206 122.730 122.820 0.195 0.000 2.067 263 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 263 A C 2.504 180.148 177.584 0.101 0.000 1.158 263 A CA 2.240 54.358 52.037 0.136 0.000 0.661 263 A CB -0.562 18.500 19.000 0.102 0.000 0.801 263 A HN 0.320 nan 8.150 nan 0.000 0.452 264 T N 0.500 115.125 114.554 0.118 0.000 2.770 264 T HA -0.067 4.283 4.350 -0.000 0.000 0.263 264 T C 1.784 176.468 174.700 -0.028 0.000 1.039 264 T CA 1.302 63.451 62.100 0.082 0.000 1.142 264 T CB -0.232 68.742 68.868 0.176 0.000 0.868 264 T HN 0.300 nan 8.240 nan 0.000 0.435 265 I N 1.530 122.028 120.570 -0.120 0.000 2.179 265 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 265 I C 2.608 178.528 176.117 -0.328 0.000 1.088 265 I CA 1.440 62.490 61.300 -0.416 0.000 1.357 265 I CB -1.253 36.179 38.000 -0.948 0.000 1.051 265 I HN 0.247 nan 8.210 nan 0.000 0.409 266 E N 1.122 121.246 120.200 -0.127 0.000 2.153 266 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 266 E C 2.129 178.757 176.600 0.047 0.000 0.988 266 E CA 1.312 57.775 56.400 0.106 0.000 0.811 266 E CB -0.151 29.699 29.700 0.250 0.000 0.746 266 E HN 0.475 nan 8.360 nan 0.000 0.466 267 E N -0.648 119.565 120.200 0.022 0.000 2.072 267 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 267 E C 1.895 178.493 176.600 -0.004 0.000 0.985 267 E CA 0.940 57.352 56.400 0.019 0.000 0.801 267 E CB -0.186 29.529 29.700 0.025 0.000 0.750 267 E HN 0.340 nan 8.360 nan 0.000 0.452 268 A N 1.522 124.319 122.820 -0.038 0.000 1.858 268 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 268 A C 2.197 179.752 177.584 -0.048 0.000 1.190 268 A CA 1.627 53.629 52.037 -0.059 0.000 0.617 268 A CB -0.610 18.321 19.000 -0.115 0.000 0.827 268 A HN 0.210 nan 8.150 nan 0.000 0.443 269 R N -0.805 119.670 120.500 -0.042 0.000 2.094 269 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 269 R C 2.369 178.672 176.300 0.006 0.000 1.137 269 R CA 1.926 58.022 56.100 -0.006 0.000 0.943 269 R CB -0.285 30.054 30.300 0.066 0.000 0.850 269 R HN 0.547 nan 8.270 nan 0.000 0.433 270 Q N 0.297 120.108 119.800 0.019 0.000 2.170 270 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 270 Q C 2.111 178.115 176.000 0.005 0.000 0.976 270 Q CA 0.931 56.745 55.803 0.018 0.000 0.858 270 Q CB -0.302 28.451 28.738 0.025 0.000 0.907 270 Q HN 0.291 nan 8.270 nan 0.000 0.433 271 L N 0.776 121.998 121.223 -0.001 0.000 2.027 271 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 271 L C 2.195 179.058 176.870 -0.012 0.000 1.074 271 L CA 2.046 56.883 54.840 -0.005 0.000 0.745 271 L CB -0.968 41.087 42.059 -0.007 0.000 0.898 271 L HN 0.124 nan 8.230 nan 0.000 0.433 272 A N -0.528 122.279 122.820 -0.022 0.000 1.908 272 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 272 A C 2.267 179.835 177.584 -0.027 0.000 1.181 272 A CA 2.112 54.129 52.037 -0.033 0.000 0.627 272 A CB -0.952 18.018 19.000 -0.050 0.000 0.818 272 A HN 0.515 nan 8.150 nan 0.000 0.445 273 L N -1.119 120.094 121.223 -0.017 0.000 2.093 273 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 273 L C 2.887 179.753 176.870 -0.007 0.000 1.085 273 L CA 1.732 56.566 54.840 -0.010 0.000 0.755 273 L CB -0.439 41.621 42.059 0.001 0.000 0.904 273 L HN 0.574 nan 8.230 nan 0.000 0.435 274 Q N -0.203 119.594 119.800 -0.004 0.000 2.212 274 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 274 Q C 1.458 177.455 176.000 -0.005 0.000 0.950 274 Q CA 1.648 57.450 55.803 -0.002 0.000 0.863 274 Q CB 0.379 29.118 28.738 0.001 0.000 0.944 274 Q HN 0.543 nan 8.270 nan 0.000 0.465 275 S N -2.105 113.590 115.700 -0.008 0.000 2.993 275 S HA 0.315 4.785 4.470 -0.000 0.000 0.257 275 S C 0.473 175.064 174.600 -0.015 0.000 0.997 275 S CA -0.196 57.999 58.200 -0.009 0.000 1.191 275 S CB 0.693 63.891 63.200 -0.004 0.000 1.143 275 S HN 0.300 nan 8.310 nan 0.000 0.655 276 G N 0.939 109.725 108.800 -0.024 0.000 2.684 276 G HA2 0.532 4.492 3.960 -0.000 0.000 0.255 276 G HA3 0.532 4.492 3.960 -0.000 0.000 0.255 276 G C 0.691 175.568 174.900 -0.039 0.000 1.219 276 G CA -0.209 44.869 45.100 -0.036 0.000 0.901 276 G HN 0.695 nan 8.290 nan 0.000 0.548 277 A N -0.719 122.071 122.820 -0.050 0.000 2.387 277 A HA 0.697 5.017 4.320 -0.000 0.000 0.234 277 A C 1.169 178.706 177.584 -0.078 0.000 1.253 277 A CA 0.809 52.816 52.037 -0.050 0.000 0.894 277 A CB -0.230 18.747 19.000 -0.038 0.000 0.963 277 A HN 1.255 nan 8.150 nan 0.000 0.508 278 A N -1.048 121.710 122.820 -0.104 0.000 2.295 278 A HA 0.553 4.873 4.320 -0.000 0.000 0.318 278 A C 1.184 178.707 177.584 -0.101 0.000 1.134 278 A CA 0.199 52.145 52.037 -0.152 0.000 0.827 278 A CB 0.316 19.178 19.000 -0.231 0.000 1.136 278 A HN 0.154 nan 8.150 nan 0.000 0.493 279 T N 0.947 115.447 114.554 -0.091 0.000 2.777 279 T HA 0.341 4.691 4.350 -0.000 0.000 0.266 279 T C 1.214 175.923 174.700 0.015 0.000 1.040 279 T CA 1.765 63.862 62.100 -0.004 0.000 1.141 279 T CB -0.653 68.269 68.868 0.091 0.000 0.868 279 T HN 2.204 nan 8.240 nan 0.000 0.444 280 G N 1.290 110.080 108.800 -0.016 0.000 2.660 280 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.247 280 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.247 280 G C -2.212 172.773 174.900 0.142 0.000 1.328 280 G CA -0.241 44.869 45.100 0.016 0.000 0.884 280 G HN 0.147 nan 8.290 nan 0.000 0.531 281 P HA 0.042 nan 4.420 nan 0.000 0.240 281 P C 0.391 177.715 177.300 0.039 0.000 1.190 281 P CA 0.592 63.723 63.100 0.051 0.000 0.781 281 P CB -0.125 31.603 31.700 0.048 0.000 0.931 282 N N 0.941 119.678 118.700 0.061 0.000 2.439 282 N HA 0.261 5.001 4.740 -0.000 0.000 0.243 282 N C 0.151 175.661 175.510 -0.001 0.000 1.088 282 N CA -0.461 52.632 53.050 0.072 0.000 0.940 282 N CB 0.842 39.432 38.487 0.171 0.000 1.180 282 N HN -0.025 nan 8.380 nan 0.000 0.505 286 F N 4.012 124.051 119.950 0.148 0.000 2.492 286 F HA 0.604 5.131 4.527 -0.000 0.000 0.327 286 F C 0.279 176.044 175.800 -0.059 0.000 1.079 286 F CA -1.008 56.888 58.000 -0.174 0.000 0.967 286 F CB 1.875 40.837 39.000 -0.063 0.000 1.169 286 F HN 0.477 nan 8.300 nan 0.000 0.472 287 E N 0.870 121.037 120.200 -0.056 0.000 2.195 287 E HA 0.618 4.968 4.350 -0.000 0.000 0.271 287 E C -0.738 175.889 176.600 0.045 0.000 0.923 287 E CA -0.437 56.022 56.400 0.098 0.000 0.790 287 E CB 1.732 31.549 29.700 0.194 0.000 1.155 287 E HN 0.821 nan 8.360 nan 0.000 0.402 288 T N 0.233 114.866 114.554 0.132 0.000 2.573 288 T HA 0.869 5.219 4.350 -0.000 0.000 0.259 288 T C 0.305 175.074 174.700 0.116 0.000 0.886 288 T CA -0.288 61.871 62.100 0.098 0.000 1.110 288 T CB 1.149 70.107 68.868 0.149 0.000 1.421 288 T HN 0.928 nan 8.240 nan 0.000 0.523 289 G N 0.442 109.296 108.800 0.089 0.000 2.640 289 G HA2 0.393 4.352 3.960 -0.000 0.000 0.686 289 G HA3 0.393 4.352 3.960 -0.000 0.000 0.686 289 G C -0.323 174.620 174.900 0.072 0.000 1.229 289 G CA 0.113 45.269 45.100 0.094 0.000 0.796 289 G HN 1.616 nan 8.290 nan 0.000 0.654 301 G N 0.371 109.160 108.800 -0.018 0.000 2.157 301 G HA2 0.153 4.113 3.960 -0.000 0.000 0.248 301 G HA3 0.153 4.113 3.960 -0.000 0.000 0.248 301 G C 0.019 174.916 174.900 -0.006 0.000 0.979 301 G CA 0.350 45.445 45.100 -0.009 0.000 0.650 301 G HN 1.812 nan 8.290 nan 0.000 0.529 302 V N 1.857 121.763 119.914 -0.013 0.000 2.509 302 V HA 0.507 4.626 4.120 -0.000 0.000 0.284 302 V C 0.611 176.696 176.094 -0.014 0.000 1.047 302 V CA -0.201 62.091 62.300 -0.013 0.000 0.952 302 V CB 1.521 33.332 31.823 -0.020 0.000 0.988 302 V HN 0.567 nan 8.190 nan 0.000 0.469 303 D N 2.653 123.046 120.400 -0.010 0.000 2.362 303 D HA 0.104 4.744 4.640 -0.000 0.000 0.242 303 D C 0.942 177.235 176.300 -0.011 0.000 1.132 303 D CA -0.304 53.691 54.000 -0.008 0.000 0.907 303 D CB 0.733 41.531 40.800 -0.004 0.000 1.195 303 D HN 0.535 nan 8.370 nan 0.000 0.429 304 Q N 0.649 120.445 119.800 -0.007 0.000 2.142 304 Q HA -0.249 4.091 4.340 -0.000 0.000 0.213 304 Q C 2.005 178.000 176.000 -0.009 0.000 1.004 304 Q CA 2.105 57.905 55.803 -0.005 0.000 0.883 304 Q CB -0.275 28.469 28.738 0.010 0.000 0.939 304 Q HN 0.554 nan 8.270 nan 0.000 0.413 305 V N 0.347 120.264 119.914 0.004 0.000 2.270 305 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 305 V C 1.436 177.525 176.094 -0.009 0.000 1.043 305 V CA 1.606 63.914 62.300 0.014 0.000 1.014 305 V CB -0.647 31.198 31.823 0.036 0.000 0.645 305 V HN 0.369 nan 8.190 nan 0.000 0.447 309 A N 1.552 124.181 122.820 -0.319 0.000 1.954 309 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 309 A C 2.045 179.559 177.584 -0.116 0.000 1.199 309 A CA 2.407 54.360 52.037 -0.140 0.000 0.657 309 A CB -0.700 18.311 19.000 0.017 0.000 0.823 309 A HN 0.276 nan 8.150 nan 0.000 0.463 310 R N -1.285 119.149 120.500 -0.110 0.000 2.115 310 R HA -0.097 4.243 4.340 -0.000 0.000 0.230 310 R C 2.206 178.488 176.300 -0.030 0.000 1.111 310 R CA 1.301 57.374 56.100 -0.046 0.000 0.976 310 R CB -0.719 29.552 30.300 -0.048 0.000 0.870 310 R HN 0.679 nan 8.270 nan 0.000 0.445 311 C N -0.243 118.974 119.300 -0.138 0.000 2.429 311 C HA -0.093 4.367 4.460 -0.000 0.000 0.277 311 C C 2.257 177.321 174.990 0.123 0.000 1.262 311 C CA 0.258 59.242 59.018 -0.056 0.000 1.733 311 C CB -0.917 26.726 27.740 -0.162 0.000 2.010 311 C HN 0.419 nan 8.230 nan 0.000 0.483 312 Y N 1.840 122.190 120.300 0.083 0.000 2.128 312 Y HA -0.040 4.510 4.550 -0.000 0.000 0.284 312 Y C 2.742 178.679 175.900 0.062 0.000 1.154 312 Y CA 1.251 59.395 58.100 0.073 0.000 1.149 312 Y CB -1.778 36.708 38.460 0.044 0.000 0.976 312 Y HN 0.337 nan 8.280 nan 0.000 0.505 313 G N -0.746 108.173 108.800 0.197 0.000 2.442 313 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 313 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 313 G C 1.708 176.661 174.900 0.089 0.000 1.141 313 G CA 0.898 46.062 45.100 0.106 0.000 0.763 313 G HN 0.418 nan 8.290 nan 0.000 0.554 314 F N 2.330 122.279 119.950 -0.001 0.000 2.084 314 F HA 0.124 4.651 4.527 -0.000 0.000 0.296 314 F C 2.798 178.619 175.800 0.035 0.000 1.111 314 F CA 1.426 59.425 58.000 -0.002 0.000 1.224 314 F CB -0.427 38.569 39.000 -0.006 0.000 0.991 314 F HN 0.217 nan 8.300 nan 0.000 0.471 315 A N 0.296 123.151 122.820 0.059 0.000 1.917 315 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 315 A C 2.146 179.822 177.584 0.154 0.000 1.182 315 A CA 2.146 54.218 52.037 0.058 0.000 0.633 315 A CB -0.931 18.233 19.000 0.273 0.000 0.819 315 A HN 0.417 nan 8.150 nan 0.000 0.448 316 K N 0.307 120.736 120.400 0.049 0.000 2.103 316 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 316 K C 1.895 178.415 176.600 -0.134 0.000 1.048 316 K CA 2.072 58.353 56.287 -0.010 0.000 0.930 316 K CB -0.247 32.242 32.500 -0.018 0.000 0.716 316 K HN 0.329 nan 8.250 nan 0.000 0.444 317 K N -0.567 119.623 120.400 -0.351 0.000 2.280 317 K HA -0.078 4.241 4.320 -0.000 0.000 0.202 317 K C 0.716 176.905 176.600 -0.685 0.000 1.047 317 K CA 1.305 57.228 56.287 -0.606 0.000 0.942 317 K CB -0.161 31.782 32.500 -0.928 0.000 0.739 317 K HN 0.206 nan 8.250 nan 0.000 0.457 318 F N 1.315 121.225 119.950 -0.067 0.000 2.641 318 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 318 F C -0.360 175.470 175.800 0.050 0.000 1.098 318 F CA -0.644 57.365 58.000 0.016 0.000 1.318 318 F CB -0.003 39.066 39.000 0.115 0.000 1.035 318 F HN -0.052 nan 8.300 nan 0.000 0.551 319 D N 1.560 122.036 120.400 0.127 0.000 2.886 319 D HA -0.164 4.476 4.640 -0.000 0.000 0.221 319 D C -2.412 173.943 176.300 0.091 0.000 1.227 319 D CA 0.289 54.337 54.000 0.080 0.000 0.746 319 D CB -0.927 39.900 40.800 0.045 0.000 0.935 319 D HN 0.203 nan 8.370 nan 0.000 0.399 320 P HA 0.022 nan 4.420 nan 0.000 0.277 320 P C 0.756 178.072 177.300 0.026 0.000 1.240 320 P CA -0.569 62.535 63.100 0.006 0.000 0.798 320 P CB 0.663 32.365 31.700 0.003 0.000 0.979 321 F N 2.546 122.408 119.950 -0.147 0.000 2.206 321 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 321 F C 0.394 176.091 175.800 -0.172 0.000 1.090 321 F CA 1.388 59.295 58.000 -0.156 0.000 1.323 321 F CB 0.134 39.016 39.000 -0.197 0.000 1.028 321 F HN 0.131 nan 8.300 nan 0.000 0.492 322 L N -0.255 120.871 121.223 -0.161 0.000 2.424 322 L HA 0.536 4.876 4.340 -0.000 0.000 0.258 322 L C -1.440 175.443 176.870 0.022 0.000 0.995 322 L CA -0.998 53.712 54.840 -0.216 0.000 0.821 322 L CB 2.663 44.487 42.059 -0.391 0.000 1.383 322 L HN -0.481 nan 8.230 nan 0.000 0.410 323 V N 1.593 121.540 119.914 0.055 0.000 2.568 323 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 323 V C -0.910 175.286 176.094 0.171 0.000 1.002 323 V CA -0.759 61.657 62.300 0.194 0.000 0.879 323 V CB 1.421 33.349 31.823 0.174 0.000 1.040 323 V HN 0.646 nan 8.190 nan 0.000 0.457 324 N N 1.866 120.729 118.700 0.272 0.000 2.498 324 N HA 0.503 5.242 4.740 -0.000 0.000 0.287 324 N C 0.009 175.665 175.510 0.243 0.000 1.097 324 N CA -0.014 53.176 53.050 0.233 0.000 0.973 324 N CB 1.951 40.614 38.487 0.293 0.000 1.153 324 N HN 0.607 nan 8.380 nan 0.000 0.472 325 T N 0.192 114.875 114.554 0.215 0.000 2.925 325 T HA 0.594 4.944 4.350 -0.000 0.000 0.285 325 T C -0.685 174.125 174.700 0.183 0.000 1.021 325 T CA -0.587 61.649 62.100 0.226 0.000 1.042 325 T CB 0.666 69.694 68.868 0.267 0.000 1.037 325 T HN 0.059 nan 8.240 nan 0.000 0.481 326 V N 4.676 124.690 119.914 0.167 0.000 2.513 326 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 326 V C 0.286 176.460 176.094 0.133 0.000 1.035 326 V CA -0.516 61.874 62.300 0.150 0.000 0.889 326 V CB 1.252 33.164 31.823 0.149 0.000 0.988 326 V HN 0.882 nan 8.190 nan 0.000 0.440 333 E N -1.010 118.858 120.200 -0.552 0.000 2.187 333 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 333 E C 1.528 177.857 176.600 -0.450 0.000 1.004 333 E CA 1.820 57.849 56.400 -0.619 0.000 0.813 333 E CB -1.403 27.828 29.700 -0.782 0.000 0.736 333 E HN 0.905 nan 8.360 nan 0.000 0.468 334 Y N 0.330 120.632 120.300 0.004 0.000 2.470 334 Y HA 0.419 4.969 4.550 -0.000 0.000 0.284 334 Y C 0.942 176.894 175.900 0.087 0.000 1.188 334 Y CA -0.587 57.540 58.100 0.046 0.000 1.269 334 Y CB -0.293 38.184 38.460 0.028 0.000 1.094 334 Y HN 0.075 nan 8.280 nan 0.000 0.518 335 L N 0.481 121.810 121.223 0.178 0.000 2.369 335 L HA -0.002 4.337 4.340 -0.000 0.000 0.279 335 L C 1.338 178.317 176.870 0.181 0.000 1.108 335 L CA -0.257 54.690 54.840 0.179 0.000 0.852 335 L CB 0.343 42.490 42.059 0.146 0.000 1.169 335 L HN 0.268 nan 8.230 nan 0.000 0.452 336 Y N 2.566 122.917 120.300 0.085 0.000 2.293 336 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 336 Y C 0.701 176.633 175.900 0.054 0.000 1.137 336 Y CA 1.186 59.325 58.100 0.065 0.000 1.202 336 Y CB 0.332 38.827 38.460 0.057 0.000 0.990 336 Y HN 0.600 nan 8.280 nan 0.000 0.537 337 D N -2.118 118.305 120.400 0.039 0.000 2.648 337 D HA 0.079 4.719 4.640 -0.000 0.000 0.244 337 D C 0.461 176.789 176.300 0.046 0.000 1.244 337 D CA 0.576 54.557 54.000 -0.031 0.000 0.772 337 D CB 1.587 42.362 40.800 -0.042 0.000 1.379 337 D HN 0.054 nan 8.370 nan 0.000 0.428 338 S N 1.584 117.300 115.700 0.027 0.000 2.453 338 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 338 S C 1.695 176.328 174.600 0.054 0.000 1.005 338 S CA 1.209 59.438 58.200 0.048 0.000 0.949 338 S CB -0.292 62.926 63.200 0.030 0.000 0.774 338 S HN 0.605 nan 8.310 nan 0.000 0.510 339 K N 1.449 121.878 120.400 0.049 0.000 2.218 339 K HA -0.227 4.093 4.320 -0.000 0.000 0.205 339 K C 2.016 178.658 176.600 0.071 0.000 1.046 339 K CA 1.746 58.066 56.287 0.055 0.000 0.933 339 K CB -0.488 32.045 32.500 0.055 0.000 0.728 339 K HN 0.478 nan 8.250 nan 0.000 0.454 340 Q N 0.773 120.625 119.800 0.088 0.000 2.167 340 Q HA -0.074 4.265 4.340 -0.000 0.000 0.202 340 Q C 2.193 178.246 176.000 0.089 0.000 0.970 340 Q CA 1.385 57.245 55.803 0.095 0.000 0.855 340 Q CB 0.013 28.820 28.738 0.115 0.000 0.911 340 Q HN 0.198 nan 8.270 nan 0.000 0.438 341 V N 0.870 120.836 119.914 0.087 0.000 2.323 341 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 341 V C 2.112 178.253 176.094 0.079 0.000 1.041 341 V CA 1.472 63.824 62.300 0.086 0.000 1.025 341 V CB -0.402 31.473 31.823 0.087 0.000 0.656 341 V HN 0.338 nan 8.190 nan 0.000 0.451 342 I N -0.006 120.604 120.570 0.067 0.000 2.127 342 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 342 I C 2.757 178.915 176.117 0.070 0.000 1.075 342 I CA 1.907 63.243 61.300 0.061 0.000 1.334 342 I CB -0.430 37.599 38.000 0.049 0.000 1.040 342 I HN 0.246 nan 8.210 nan 0.000 0.405 343 R N 1.576 122.118 120.500 0.070 0.000 2.091 343 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 343 R C 2.180 178.532 176.300 0.087 0.000 1.136 343 R CA 1.964 58.107 56.100 0.072 0.000 0.959 343 R CB -0.760 29.580 30.300 0.066 0.000 0.856 343 R HN 0.383 nan 8.270 nan 0.000 0.437 344 A N -0.430 122.445 122.820 0.092 0.000 1.865 344 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 344 A C 2.444 180.105 177.584 0.129 0.000 1.191 344 A CA 1.796 53.897 52.037 0.106 0.000 0.623 344 A CB -1.548 17.513 19.000 0.101 0.000 0.826 344 A HN 0.542 nan 8.150 nan 0.000 0.444 345 G N -0.171 108.700 108.800 0.119 0.000 2.446 345 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 345 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 345 G C 1.550 176.542 174.900 0.154 0.000 1.168 345 G CA 1.107 46.284 45.100 0.128 0.000 0.771 345 G HN 0.440 nan 8.290 nan 0.000 0.551 346 L N 0.023 121.327 121.223 0.135 0.000 2.083 346 L HA -0.052 4.288 4.340 -0.000 0.000 0.209 346 L C 2.861 179.857 176.870 0.210 0.000 1.083 346 L CA 1.186 56.124 54.840 0.163 0.000 0.752 346 L CB -0.415 41.712 42.059 0.113 0.000 0.899 346 L HN 0.312 nan 8.230 nan 0.000 0.433 347 E N 0.025 120.333 120.200 0.181 0.000 2.072 347 E HA -0.190 4.160 4.350 -0.000 0.000 0.190 347 E C 1.740 178.508 176.600 0.281 0.000 0.982 347 E CA 1.148 57.673 56.400 0.209 0.000 0.803 347 E CB -0.002 29.793 29.700 0.158 0.000 0.755 347 E HN 0.444 nan 8.360 nan 0.000 0.453 348 D N -0.081 120.481 120.400 0.269 0.000 2.097 348 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 348 D C 1.804 178.250 176.300 0.243 0.000 0.989 348 D CA 1.060 55.262 54.000 0.337 0.000 0.827 348 D CB -0.483 40.503 40.800 0.311 0.000 0.966 348 D HN 0.279 nan 8.370 nan 0.000 0.456 349 H N -0.584 118.554 119.070 0.114 0.000 2.321 349 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 349 H C 0.965 176.325 175.328 0.054 0.000 1.087 349 H CA 0.581 56.649 56.048 0.034 0.000 1.319 349 H CB -0.330 29.462 29.762 0.049 0.000 1.379 349 H HN 0.088 nan 8.280 nan 0.000 0.501 353 K N 0.372 120.502 120.400 -0.449 0.000 2.057 353 K HA 0.120 4.440 4.320 -0.000 0.000 0.206 353 K C 2.349 178.721 176.600 -0.379 0.000 1.050 353 K CA 1.055 57.091 56.287 -0.418 0.000 0.935 353 K CB -0.383 31.804 32.500 -0.522 0.000 0.715 353 K HN 0.335 nan 8.250 nan 0.000 0.439 354 L N 1.527 122.445 121.223 -0.508 0.000 2.131 354 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 354 L C 1.739 178.481 176.870 -0.212 0.000 1.092 354 L CA 1.812 56.395 54.840 -0.429 0.000 0.759 354 L CB -0.745 40.940 42.059 -0.624 0.000 0.903 354 L HN 0.094 nan 8.230 nan 0.000 0.435 355 T N -0.409 114.042 114.554 -0.173 0.000 3.055 355 T HA 0.184 4.533 4.350 -0.000 0.000 0.265 355 T C 1.232 175.881 174.700 -0.085 0.000 1.111 355 T CA 0.793 62.845 62.100 -0.079 0.000 1.118 355 T CB -0.364 68.499 68.868 -0.009 0.000 0.909 355 T HN 0.615 nan 8.240 nan 0.000 0.501 356 G N 2.115 110.839 108.800 -0.128 0.000 2.164 356 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.212 356 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.212 356 G C -0.017 174.825 174.900 -0.097 0.000 1.031 356 G CA 0.011 45.048 45.100 -0.106 0.000 0.730 356 G HN 0.716 nan 8.290 nan 0.000 0.501 357 I N -2.090 118.403 120.570 -0.129 0.000 2.603 357 I HA 0.850 5.020 4.170 -0.000 0.000 0.300 357 I C 0.670 176.695 176.117 -0.152 0.000 1.017 357 I CA -0.840 60.395 61.300 -0.109 0.000 1.098 357 I CB 1.859 39.816 38.000 -0.073 0.000 1.279 357 I HN 0.129 nan 8.210 nan 0.000 0.437 361 C N 0.929 120.248 119.300 0.032 0.000 2.817 361 C HA 0.629 5.089 4.460 -0.000 0.000 0.385 361 C C -1.686 173.357 174.990 0.089 0.000 1.050 361 C CA -0.949 58.116 59.018 0.077 0.000 1.245 361 C CB 0.383 28.159 27.740 0.061 0.000 1.706 361 C HN 0.659 nan 8.230 nan 0.000 0.488 362 D N 4.095 124.568 120.400 0.122 0.000 2.280 362 D HA 0.469 5.109 4.640 -0.000 0.000 0.243 362 D C -0.218 176.168 176.300 0.144 0.000 1.129 362 D CA 0.171 54.251 54.000 0.133 0.000 0.848 362 D CB 1.866 42.756 40.800 0.149 0.000 1.107 362 D HN 0.419 nan 8.370 nan 0.000 0.471 363 V N 2.849 122.854 119.914 0.151 0.000 2.398 363 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 363 V C 0.256 176.503 176.094 0.256 0.000 1.026 363 V CA -0.834 61.566 62.300 0.167 0.000 0.868 363 V CB 1.467 33.361 31.823 0.119 0.000 0.982 363 V HN 0.644 nan 8.190 nan 0.000 0.443 364 C N 5.936 125.388 119.300 0.253 0.000 2.401 364 C HA 0.811 5.271 4.460 -0.000 0.000 0.365 364 C C -0.322 174.894 174.990 0.377 0.000 1.250 364 C CA -0.589 58.620 59.018 0.318 0.000 2.131 364 C CB -0.197 27.654 27.740 0.185 0.000 2.445 364 C HN 0.919 nan 8.230 nan 0.000 0.550 365 Y N -0.507 119.892 120.300 0.165 0.000 2.552 365 Y HA 0.642 5.192 4.550 -0.000 0.000 0.337 365 Y C 0.048 176.026 175.900 0.131 0.000 1.094 365 Y CA -1.139 57.031 58.100 0.117 0.000 1.028 365 Y CB 0.999 39.511 38.460 0.085 0.000 1.321 365 Y HN 0.565 nan 8.280 nan 0.000 0.456 366 T N -1.050 113.567 114.554 0.104 0.000 3.337 366 T HA 0.141 4.491 4.350 -0.000 0.000 0.299 366 T C -0.326 174.432 174.700 0.096 0.000 0.998 366 T CA -0.118 62.000 62.100 0.029 0.000 0.948 366 T CB -1.130 67.767 68.868 0.048 0.000 1.170 366 T HN 0.969 nan 8.240 nan 0.000 0.508 367 N N 1.710 120.527 118.700 0.195 0.000 2.718 367 N HA -0.283 4.457 4.740 -0.000 0.000 0.268 367 N C -0.143 175.454 175.510 0.144 0.000 0.965 367 N CA 0.901 54.063 53.050 0.188 0.000 0.817 367 N CB -2.299 36.294 38.487 0.176 0.000 0.914 367 N HN 0.876 nan 8.380 nan 0.000 0.558 371 A N 0.666 123.539 122.820 0.089 0.000 1.069 371 A HA 0.472 4.792 4.320 -0.000 0.000 0.317 371 A C -0.625 177.084 177.584 0.208 0.000 0.199 371 A CA 0.401 52.517 52.037 0.132 0.000 0.456 371 A CB -1.208 nan 19.000 nan 0.000 1.635 371 A HN 2.032 nan 8.150 nan 0.000 0.393 372 D N 0.316 120.855 120.400 0.232 0.000 8.508 372 D HA -0.121 4.519 4.640 -0.000 0.000 0.254 372 D C 0.534 176.861 176.300 0.045 0.000 2.363 372 D CA 0.883 54.966 54.000 0.139 0.000 2.273 372 D CB -0.413 40.419 40.800 0.054 0.000 0.857 372 D HN 0.697 nan 8.370 nan 0.000 0.553 373 Q N 2.048 121.854 119.800 0.011 0.000 2.167 373 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 373 Q C 1.172 177.061 176.000 -0.185 0.000 0.970 373 Q CA 1.237 56.883 55.803 -0.262 0.000 0.855 373 Q CB 0.017 28.688 28.738 -0.112 0.000 0.911 373 Q HN 0.513 nan 8.270 nan 0.000 0.438 374 N N 1.024 119.677 118.700 -0.077 0.000 2.364 374 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 374 N C 0.830 176.308 175.510 -0.054 0.000 1.022 374 N CA 1.068 54.084 53.050 -0.055 0.000 0.883 374 N CB -0.088 38.383 38.487 -0.027 0.000 0.965 374 N HN 0.306 nan 8.380 nan 0.000 0.438 375 D N -0.182 120.185 120.400 -0.055 0.000 2.213 375 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 375 D C 1.869 178.139 176.300 -0.051 0.000 0.961 375 D CA 0.363 54.344 54.000 -0.032 0.000 0.853 375 D CB 0.078 40.878 40.800 0.000 0.000 0.967 375 D HN 0.025 nan 8.370 nan 0.000 0.496 376 V N 1.299 121.139 119.914 -0.124 0.000 2.809 376 V HA -0.145 3.975 4.120 -0.000 0.000 0.256 376 V C 2.120 178.150 176.094 -0.107 0.000 1.080 376 V CA 1.318 63.529 62.300 -0.148 0.000 1.102 376 V CB -0.359 31.246 31.823 -0.363 0.000 0.705 376 V HN 0.159 nan 8.190 nan 0.000 0.475 377 E N 0.151 120.291 120.200 -0.100 0.000 2.051 377 E HA -0.122 4.227 4.350 -0.000 0.000 0.189 377 E C 2.082 178.667 176.600 -0.025 0.000 0.979 377 E CA 0.916 57.281 56.400 -0.059 0.000 0.803 377 E CB -0.180 29.485 29.700 -0.058 0.000 0.761 377 E HN 0.538 nan 8.360 nan 0.000 0.451 378 N N 1.294 119.982 118.700 -0.020 0.000 2.061 378 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 378 N C 1.877 177.393 175.510 0.009 0.000 1.030 378 N CA 0.936 53.986 53.050 0.001 0.000 0.856 378 N CB -0.408 38.081 38.487 0.002 0.000 1.023 378 N HN 0.092 nan 8.380 nan 0.000 0.424 379 L N 1.011 122.236 121.223 0.004 0.000 2.093 379 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 379 L C 2.022 178.893 176.870 0.002 0.000 1.085 379 L CA 1.439 56.286 54.840 0.013 0.000 0.755 379 L CB -0.709 41.364 42.059 0.022 0.000 0.904 379 L HN 0.005 nan 8.230 nan 0.000 0.435 380 S N -1.107 114.590 115.700 -0.005 0.000 2.355 380 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 380 S C 1.956 176.537 174.600 -0.032 0.000 1.031 380 S CA 1.423 59.616 58.200 -0.011 0.000 0.993 380 S CB -0.454 62.737 63.200 -0.014 0.000 0.859 380 S HN 0.336 nan 8.310 nan 0.000 0.453 381 V N 2.175 122.097 119.914 0.014 0.000 2.358 381 V HA -0.112 4.008 4.120 -0.000 0.000 0.246 381 V C 2.171 178.307 176.094 0.071 0.000 1.047 381 V CA 1.369 63.732 62.300 0.106 0.000 1.035 381 V CB -0.734 31.173 31.823 0.141 0.000 0.658 381 V HN 0.399 nan 8.190 nan 0.000 0.452 382 L N -0.841 120.405 121.223 0.037 0.000 2.046 382 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 382 L C 2.378 179.229 176.870 -0.031 0.000 1.077 382 L CA 1.487 56.345 54.840 0.030 0.000 0.747 382 L CB -0.446 41.633 42.059 0.034 0.000 0.896 382 L HN 0.297 nan 8.230 nan 0.000 0.432 383 L N -1.004 120.173 121.223 -0.077 0.000 2.156 383 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 383 L C 2.514 179.233 176.870 -0.251 0.000 1.095 383 L CA 1.148 55.883 54.840 -0.175 0.000 0.770 383 L CB -0.555 41.403 42.059 -0.168 0.000 0.914 383 L HN 0.255 nan 8.230 nan 0.000 0.439 384 T N -0.345 114.038 114.554 -0.285 0.000 2.904 384 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 384 T C 1.935 176.219 174.700 -0.694 0.000 1.059 384 T CA 1.079 62.865 62.100 -0.524 0.000 1.137 384 T CB -0.062 68.328 68.868 -0.796 0.000 0.879 384 T HN 0.409 nan 8.240 nan 0.000 0.467 385 A N 1.191 123.721 122.820 -0.484 0.000 2.067 385 A HA 0.314 4.634 4.320 -0.000 0.000 0.219 385 A C 2.463 180.011 177.584 -0.060 0.000 1.158 385 A CA 1.379 53.319 52.037 -0.162 0.000 0.661 385 A CB -0.680 18.390 19.000 0.117 0.000 0.801 385 A HN 0.480 nan 8.150 nan 0.000 0.452 386 A N -1.729 121.050 122.820 -0.068 0.000 2.119 386 A HA 0.385 4.705 4.320 -0.000 0.000 0.216 386 A C 1.775 179.430 177.584 0.117 0.000 1.152 386 A CA 1.358 53.426 52.037 0.051 0.000 0.708 386 A CB -0.692 18.348 19.000 0.067 0.000 0.805 386 A HN 1.825 nan 8.150 nan 0.000 0.460 387 G N -2.091 106.700 108.800 -0.015 0.000 2.134 387 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.209 387 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.209 387 G C 0.223 175.156 174.900 0.055 0.000 0.993 387 G CA 0.014 45.132 45.100 0.031 0.000 0.669 387 G HN 1.078 nan 8.290 nan 0.000 0.519 388 C N 0.621 119.827 119.300 -0.157 0.000 2.585 388 C HA 0.585 5.044 4.460 -0.000 0.000 0.406 388 C C 1.587 176.532 174.990 -0.074 0.000 1.312 388 C CA 0.310 59.188 59.018 -0.233 0.000 1.924 388 C CB -0.594 26.792 27.740 -0.590 0.000 2.578 388 C HN 0.487 nan 8.230 nan 0.000 0.580 389 N N 2.436 121.045 118.700 -0.151 0.000 2.236 389 N HA 0.278 5.018 4.740 -0.000 0.000 0.196 389 N C -0.227 174.850 175.510 -0.722 0.000 1.114 389 N CA 0.638 53.501 53.050 -0.312 0.000 0.859 389 N CB 0.325 38.677 38.487 -0.225 0.000 0.982 389 N HN 0.665 nan 8.380 nan 0.000 0.493 390 F N 0.987 120.584 119.950 -0.589 0.000 2.630 390 F HA 0.723 5.250 4.527 -0.000 0.000 0.325 390 F C -1.135 174.495 175.800 -0.284 0.000 1.184 390 F CA -1.232 56.430 58.000 -0.563 0.000 1.011 390 F CB 0.517 39.303 39.000 -0.356 0.000 1.268 390 F HN -0.235 nan 8.300 nan 0.000 0.480 394 I N 3.207 123.984 120.570 0.344 0.000 2.493 394 I HA 0.309 4.479 4.170 -0.000 0.000 0.279 394 I C -2.340 173.746 176.117 -0.052 0.000 1.045 394 I CA -2.171 59.209 61.300 0.133 0.000 1.106 394 I CB 2.962 41.043 38.000 0.135 0.000 1.216 394 I HN 0.194 nan 8.210 nan 0.000 0.459 395 P HA 0.196 nan 4.420 nan 0.000 0.278 395 P C -1.079 175.951 177.300 -0.449 0.000 1.238 395 P CA 0.084 62.785 63.100 -0.664 0.000 0.794 395 P CB 0.910 32.267 31.700 -0.571 0.000 0.955 396 H N 0.646 119.552 119.070 -0.273 0.000 2.589 396 H HA 0.472 5.028 4.556 -0.000 0.000 0.351 396 H C 0.871 176.131 175.328 -0.113 0.000 1.074 396 H CA 0.258 56.224 56.048 -0.137 0.000 1.203 396 H CB 1.928 31.640 29.762 -0.082 0.000 1.558 396 H HN 0.843 nan 8.280 nan 0.000 0.522 403 N N -1.584 117.058 118.700 -0.096 0.000 2.409 403 N HA 0.085 4.825 4.740 -0.000 0.000 0.174 403 N C 1.860 177.297 175.510 -0.121 0.000 1.037 403 N CA 1.305 54.276 53.050 -0.131 0.000 0.898 403 N CB 0.025 38.416 38.487 -0.160 0.000 1.010 403 N HN 0.702 nan 8.380 nan 0.000 0.445 404 Y N 0.822 121.063 120.300 -0.098 0.000 2.220 404 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 404 Y C 2.759 178.593 175.900 -0.110 0.000 1.129 404 Y CA 1.707 59.753 58.100 -0.090 0.000 1.161 404 Y CB -1.466 36.955 38.460 -0.065 0.000 0.997 404 Y HN 0.309 nan 8.280 nan 0.000 0.522 405 Q N 0.014 119.755 119.800 -0.099 0.000 2.245 405 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 405 Q C 1.393 177.310 176.000 -0.138 0.000 0.955 405 Q CA 1.112 56.850 55.803 -0.108 0.000 0.870 405 Q CB -1.369 27.326 28.738 -0.071 0.000 0.945 405 Q HN 0.649 nan 8.270 nan 0.000 0.461 406 T N 1.244 115.728 114.554 -0.117 0.000 2.775 406 T HA 0.219 4.569 4.350 -0.000 0.000 0.281 406 T C 0.941 175.547 174.700 -0.155 0.000 0.908 406 T CA 0.557 62.599 62.100 -0.096 0.000 1.123 406 T CB 0.596 69.431 68.868 -0.056 0.000 0.879 406 T HN 0.554 nan 8.240 nan 0.000 0.547 407 T N 2.349 116.752 114.554 -0.251 0.000 3.004 407 T HA 0.328 4.678 4.350 -0.000 0.000 0.243 407 T C 1.880 176.334 174.700 -0.411 0.000 1.020 407 T CA 1.246 63.030 62.100 -0.527 0.000 1.145 407 T CB -0.482 67.841 68.868 -0.910 0.000 0.876 407 T HN 0.873 nan 8.240 nan 0.000 0.449 408 G N -0.024 108.651 108.800 -0.207 0.000 2.159 408 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 408 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 408 G C 0.668 175.609 174.900 0.069 0.000 0.977 408 G CA 0.714 45.796 45.100 -0.030 0.000 0.652 408 G HN 0.528 nan 8.290 nan 0.000 0.531 409 Y N -0.032 120.199 120.300 -0.115 0.000 2.153 409 Y HA 0.003 4.553 4.550 -0.000 0.000 0.289 409 Y C 2.535 178.360 175.900 -0.124 0.000 1.127 409 Y CA 1.212 59.198 58.100 -0.190 0.000 1.131 409 Y CB -1.172 36.959 38.460 -0.547 0.000 0.995 409 Y HN 0.576 nan 8.280 nan 0.000 0.505 410 H N 0.568 119.573 119.070 -0.108 0.000 2.387 410 H HA -0.133 4.422 4.556 -0.000 0.000 0.299 410 H C 1.307 176.674 175.328 0.066 0.000 1.090 410 H CA 1.860 57.933 56.048 0.041 0.000 1.332 410 H CB 0.348 30.122 29.762 0.021 0.000 1.386 410 H HN 0.305 nan 8.280 nan 0.000 0.516 411 E N -0.179 120.004 120.200 -0.028 0.000 2.072 411 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 411 E C 2.392 178.951 176.600 -0.070 0.000 0.985 411 E CA 1.519 57.867 56.400 -0.086 0.000 0.801 411 E CB -0.329 29.364 29.700 -0.010 0.000 0.750 411 E HN 0.361 nan 8.360 nan 0.000 0.452 412 T N 0.440 115.007 114.554 0.022 0.000 2.684 412 T HA -0.193 4.156 4.350 -0.000 0.000 0.267 412 T C 1.909 176.621 174.700 0.021 0.000 1.036 412 T CA 1.468 63.606 62.100 0.063 0.000 1.148 412 T CB -0.389 68.594 68.868 0.192 0.000 0.863 412 T HN 0.296 nan 8.240 nan 0.000 0.436 413 A N 1.002 123.855 122.820 0.054 0.000 1.933 413 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 413 A C 2.510 180.077 177.584 -0.029 0.000 1.175 413 A CA 1.996 54.072 52.037 0.064 0.000 0.628 413 A CB -1.024 18.075 19.000 0.166 0.000 0.814 413 A HN 0.487 nan 8.150 nan 0.000 0.444 414 T N -0.217 114.255 114.554 -0.137 0.000 2.985 414 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 414 T C 1.747 176.382 174.700 -0.108 0.000 1.076 414 T CA 1.158 63.163 62.100 -0.159 0.000 1.135 414 T CB -0.189 68.496 68.868 -0.304 0.000 0.890 414 T HN 0.298 nan 8.240 nan 0.000 0.480 415 L N 1.360 122.509 121.223 -0.123 0.000 2.056 415 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 415 L C 2.413 179.221 176.870 -0.104 0.000 1.078 415 L CA 1.637 56.401 54.840 -0.127 0.000 0.749 415 L CB -0.423 41.479 42.059 -0.263 0.000 0.901 415 L HN 0.008 nan 8.230 nan 0.000 0.433 416 R N -0.433 119.981 120.500 -0.145 0.000 2.083 416 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 416 R C 2.297 178.611 176.300 0.024 0.000 1.137 416 R CA 1.831 57.896 56.100 -0.058 0.000 0.951 416 R CB -0.417 29.897 30.300 0.023 0.000 0.851 416 R HN 0.501 nan 8.270 nan 0.000 0.434 417 E N 0.585 120.788 120.200 0.004 0.000 2.085 417 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 417 E C 1.907 178.491 176.600 -0.027 0.000 0.994 417 E CA 0.955 57.356 56.400 0.003 0.000 0.801 417 E CB -0.023 29.675 29.700 -0.004 0.000 0.743 417 E HN 0.116 nan 8.360 nan 0.000 0.453 418 L N -0.291 120.898 121.223 -0.058 0.000 2.042 418 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 418 L C 1.513 178.221 176.870 -0.271 0.000 1.076 418 L CA 1.761 56.498 54.840 -0.173 0.000 0.749 418 L CB -0.262 41.670 42.059 -0.212 0.000 0.893 418 L HN 0.149 nan 8.230 nan 0.000 0.432 419 F N -0.096 119.807 119.950 -0.078 0.000 2.727 419 F HA 0.380 4.907 4.527 -0.000 0.000 0.302 419 F C 1.664 177.448 175.800 -0.027 0.000 1.097 419 F CA 0.356 58.323 58.000 -0.056 0.000 1.330 419 F CB -0.176 38.777 39.000 -0.078 0.000 1.084 419 F HN 0.169 nan 8.300 nan 0.000 0.578 420 G N 1.687 110.550 108.800 0.105 0.000 2.246 420 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.273 420 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.273 420 G C -0.169 174.792 174.900 0.101 0.000 1.055 420 G CA -0.016 45.132 45.100 0.080 0.000 0.851 420 G HN 0.303 nan 8.290 nan 0.000 0.500 421 L N -1.372 119.919 121.223 0.114 0.000 2.334 421 L HA 0.789 5.129 4.340 -0.000 0.000 0.270 421 L C 0.575 177.523 176.870 0.130 0.000 1.018 421 L CA -1.060 53.854 54.840 0.124 0.000 0.811 421 L CB 1.717 43.862 42.059 0.144 0.000 1.271 421 L HN 0.080 nan 8.230 nan 0.000 0.443 422 K N 0.876 121.362 120.400 0.144 0.000 2.400 422 K HA 0.563 4.883 4.320 -0.000 0.000 0.246 422 K C -2.586 174.121 176.600 0.178 0.000 0.995 422 K CA -1.814 54.567 56.287 0.156 0.000 0.840 422 K CB 1.883 34.465 32.500 0.136 0.000 1.293 422 K HN 0.190 nan 8.250 nan 0.000 0.445 423 P HA 0.048 nan 4.420 nan 0.000 0.280 423 P C -0.210 177.187 177.300 0.162 0.000 1.278 423 P CA -0.240 62.973 63.100 0.189 0.000 0.787 423 P CB 0.298 32.206 31.700 0.346 0.000 1.163 424 I N 0.481 121.123 120.570 0.119 0.000 2.710 424 I HA -0.092 4.078 4.170 -0.000 0.000 0.286 424 I C 2.195 178.424 176.117 0.186 0.000 1.181 424 I CA 0.324 61.695 61.300 0.118 0.000 1.430 424 I CB 0.078 38.126 38.000 0.080 0.000 1.367 424 I HN 0.481 nan 8.210 nan 0.000 0.577 425 K N 4.562 125.048 120.400 0.144 0.000 2.066 425 K HA -0.312 4.008 4.320 -0.000 0.000 0.221 425 K C 1.548 178.247 176.600 0.165 0.000 1.056 425 K CA 2.550 58.920 56.287 0.138 0.000 0.950 425 K CB 0.023 32.586 32.500 0.105 0.000 0.726 425 K HN 0.620 nan 8.250 nan 0.000 0.456 426 E N -0.417 119.885 120.200 0.169 0.000 2.110 426 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 426 E C 1.677 178.416 176.600 0.233 0.000 0.988 426 E CA 1.389 57.891 56.400 0.170 0.000 0.804 426 E CB -0.244 29.541 29.700 0.141 0.000 0.745 426 E HN 0.403 nan 8.360 nan 0.000 0.458 427 F N 1.084 121.105 119.950 0.119 0.000 2.206 427 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 427 F C 1.884 177.850 175.800 0.276 0.000 1.090 427 F CA 1.590 59.689 58.000 0.165 0.000 1.323 427 F CB 0.002 39.051 39.000 0.082 0.000 1.028 427 F HN -0.034 nan 8.300 nan 0.000 0.492 428 D N -0.421 120.201 120.400 0.370 0.000 2.144 428 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 428 D C 2.063 178.458 176.300 0.158 0.000 0.984 428 D CA 1.516 55.671 54.000 0.258 0.000 0.834 428 D CB -0.086 40.843 40.800 0.215 0.000 0.955 428 D HN 0.426 nan 8.370 nan 0.000 0.465 429 Q N -0.891 118.999 119.800 0.150 0.000 2.124 429 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 429 Q C 0.527 176.579 176.000 0.088 0.000 0.977 429 Q CA 0.719 56.581 55.803 0.099 0.000 0.850 429 Q CB -0.082 28.716 28.738 0.100 0.000 0.901 429 Q HN 0.453 nan 8.270 nan 0.000 0.429 436 F N 2.440 122.261 119.950 -0.215 0.000 2.387 436 F HA 0.312 4.839 4.527 -0.000 0.000 0.294 436 F C 1.667 177.408 175.800 -0.098 0.000 1.093 436 F CA 0.477 58.379 58.000 -0.164 0.000 1.420 436 F CB 0.174 39.075 39.000 -0.166 0.000 1.086 436 F HN 0.233 nan 8.300 nan 0.000 0.531 437 S N -1.161 114.586 115.700 0.078 0.000 2.685 437 S HA 0.724 5.194 4.470 -0.000 0.000 0.282 437 S C -1.024 173.584 174.600 0.013 0.000 1.159 437 S CA -0.883 57.353 58.200 0.061 0.000 0.833 437 S CB 2.805 66.069 63.200 0.106 0.000 1.151 437 S HN 0.107 nan 8.310 nan 0.000 0.485 438 E N 0.766 120.980 120.200 0.024 0.000 2.334 438 E HA 0.382 4.731 4.350 -0.000 0.000 0.280 438 E C -1.261 175.356 176.600 0.028 0.000 0.899 438 E CA -0.646 55.761 56.400 0.011 0.000 0.813 438 E CB 1.308 31.006 29.700 -0.002 0.000 1.318 438 E HN 0.726 nan 8.360 nan 0.000 0.399 439 N N 2.268 120.987 118.700 0.033 0.000 2.740 439 N HA -0.245 4.495 4.740 -0.000 0.000 0.248 439 N C 0.580 176.124 175.510 0.056 0.000 1.062 439 N CA 1.837 54.912 53.050 0.041 0.000 0.704 439 N CB -1.160 37.345 38.487 0.030 0.000 0.968 439 N HN 1.017 nan 8.380 nan 0.000 0.547 440 G N -1.555 107.289 108.800 0.074 0.000 2.184 440 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 440 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 440 G C -0.194 174.758 174.900 0.085 0.000 0.975 440 G CA 0.888 46.043 45.100 0.093 0.000 0.642 440 G HN 0.546 nan 8.290 nan 0.000 0.536 441 K N 0.525 120.965 120.400 0.067 0.000 2.206 441 K HA 0.616 4.936 4.320 -0.000 0.000 0.264 441 K C 0.653 177.291 176.600 0.063 0.000 0.967 441 K CA -0.711 55.612 56.287 0.060 0.000 0.844 441 K CB 1.979 34.504 32.500 0.043 0.000 1.099 441 K HN 0.255 nan 8.250 nan 0.000 0.441 442 L N 1.846 123.110 121.223 0.069 0.000 2.436 442 L HA 0.178 4.518 4.340 -0.000 0.000 0.265 442 L C 1.369 178.262 176.870 0.038 0.000 1.168 442 L CA -0.170 54.706 54.840 0.059 0.000 0.815 442 L CB 0.558 42.645 42.059 0.046 0.000 1.109 442 L HN 0.774 nan 8.230 nan 0.000 0.462 443 T N -2.294 112.279 114.554 0.031 0.000 2.888 443 T HA 0.356 4.706 4.350 -0.000 0.000 0.283 443 T C 1.148 175.852 174.700 0.006 0.000 1.013 443 T CA -0.091 62.019 62.100 0.017 0.000 0.938 443 T CB 0.965 69.838 68.868 0.009 0.000 1.298 443 T HN 0.659 nan 8.240 nan 0.000 0.580 444 S N -0.846 114.857 115.700 0.005 0.000 2.515 444 S HA 0.032 4.502 4.470 -0.000 0.000 0.231 444 S C 2.027 176.628 174.600 0.002 0.000 0.987 444 S CA 0.334 58.535 58.200 0.002 0.000 0.936 444 S CB -0.621 62.581 63.200 0.003 0.000 0.766 444 S HN 0.651 nan 8.310 nan 0.000 0.528 445 R N 0.913 121.428 120.500 0.026 0.000 2.307 445 R HA 0.219 4.559 4.340 -0.000 0.000 0.199 445 R C 0.840 177.154 176.300 0.023 0.000 1.000 445 R CA 0.313 56.462 56.100 0.082 0.000 1.023 445 R CB -0.229 30.169 30.300 0.163 0.000 0.908 445 R HN 0.431 nan 8.270 nan 0.000 0.473 446 A N 0.526 123.276 122.820 -0.117 0.000 2.524 446 A HA 0.391 4.711 4.320 -0.000 0.000 0.250 446 A C 1.275 178.613 177.584 -0.410 0.000 1.078 446 A CA 0.762 52.529 52.037 -0.451 0.000 0.761 446 A CB -0.072 18.613 19.000 -0.525 0.000 1.012 446 A HN 0.471 nan 8.150 nan 0.000 0.500 447 G N 1.825 110.357 108.800 -0.446 0.000 2.363 447 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.238 447 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.238 447 G C 0.342 175.268 174.900 0.044 0.000 1.062 447 G CA 0.533 45.646 45.100 0.021 0.000 0.629 447 G HN 0.980 nan 8.290 nan 0.000 0.514 448 D N 1.799 122.199 120.400 0.001 0.000 2.435 448 D HA 0.613 5.253 4.640 -0.000 0.000 0.230 448 D C 1.317 177.672 176.300 0.091 0.000 1.215 448 D CA 0.542 54.572 54.000 0.050 0.000 0.947 448 D CB 0.322 41.150 40.800 0.046 0.000 1.048 448 D HN 0.597 nan 8.370 nan 0.000 0.512 449 A N 2.801 125.693 122.820 0.120 0.000 2.276 449 A HA 0.191 4.511 4.320 -0.000 0.000 0.212 449 A C 2.186 179.906 177.584 0.228 0.000 1.230 449 A CA 0.803 52.978 52.037 0.231 0.000 0.844 449 A CB -0.593 18.522 19.000 0.192 0.000 0.860 449 A HN 0.572 nan 8.150 nan 0.000 0.486 450 S N 0.386 116.165 115.700 0.132 0.000 2.383 450 S HA -0.076 4.394 4.470 -0.000 0.000 0.229 450 S C 2.098 176.737 174.600 0.065 0.000 1.030 450 S CA 2.233 60.490 58.200 0.095 0.000 1.002 450 S CB -1.014 62.222 63.200 0.059 0.000 0.829 450 S HN 1.328 nan 8.310 nan 0.000 0.467 451 I N -0.362 120.197 120.570 -0.019 0.000 2.502 451 I HA 0.019 4.189 4.170 -0.000 0.000 0.258 451 I C 2.324 178.287 176.117 -0.257 0.000 1.172 451 I CA 1.918 63.107 61.300 -0.185 0.000 1.430 451 I CB -1.507 36.258 38.000 -0.391 0.000 1.086 451 I HN 0.498 nan 8.210 nan 0.000 0.440 452 F N -0.638 119.266 119.950 -0.077 0.000 2.243 452 F HA 0.334 4.861 4.527 -0.000 0.000 0.287 452 F C 1.220 177.128 175.800 0.180 0.000 1.067 452 F CA 1.001 58.906 58.000 -0.159 0.000 1.304 452 F CB -0.516 38.317 39.000 -0.278 0.000 1.087 452 F HN 0.107 nan 8.300 nan 0.000 0.513 453 L N 0.000 121.409 121.223 0.310 0.000 2.949 453 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 453 L CA 0.000 54.976 54.840 0.227 0.000 0.813 453 L CB 0.000 42.162 42.059 0.171 0.000 0.961 453 L HN 0.000 nan 8.230 nan 0.000 0.502