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 3k1a_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQQVDKIKAS YPLFLDQDYK DMLAKKRDGF EEKYPQDKID EVFQWTTTKE DATA SEQUENCE YQELNFQREA LTVNPAKACQ PLGAVLCALG FEKTMPYVHG SQGCVAYFRS DATA SEQUENCE YFNRHFREPV SCVSDSMTED AAVFGGQQNM KDGLQNCKAT YKPDMIAVST DATA SEQUENCE TCMAEVIGDD LNAFINNSKK EGFIPDEFPV PFAHTPSFVG SHVTGWDNMF DATA SEQUENCE EGIARYFTLK SMDDKVVGSN KKINIVPGFE TYLGNFRVIK RMLSEMGVGY DATA SEQUENCE SLLSDPEEVL DTPADGQFRM YAGGTTQEEM KDAPNALNTV LLQPWHLEKT DATA SEQUENCE KKFVEGTWKH EVPKLNIPMG LDWTDEFLMK VSEISGQPIP ASLTKERGRL DATA SEQUENCE VDMMTDSHTW LHGKRFALWG DPDFVMGLVK FLLELGCEPV HILCHNGNKR DATA SEQUENCE WKKAVDAILA ASPYGKNATV YIGKDLWHLR SLVFTDKPDF MIGNSYGKFI DATA SEQUENCE QRDTLHKGKE FEVPLIRIGF PIFDRHHLHR STTLGYEGAM QILTTLVNSI DATA SEQUENCE LERLDEETRG MQATDYNHDL VR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.615 174.600 0.026 0.000 1.055 2 S CA 0.000 58.214 58.200 0.023 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 Q N 1.249 121.053 119.800 0.007 0.000 2.389 3 Q HA 0.433 4.777 4.340 0.005 0.000 0.277 3 Q C -1.401 174.593 176.000 -0.010 0.000 1.082 3 Q CA -0.662 55.136 55.803 -0.007 0.000 0.810 3 Q CB 2.295 31.027 28.738 -0.010 0.000 1.374 3 Q HN 0.660 nan 8.270 nan 0.000 0.422 4 Q N 0.956 120.746 119.800 -0.017 0.000 2.303 4 Q HA 0.220 4.563 4.340 0.005 0.000 0.257 4 Q C 0.867 176.858 176.000 -0.015 0.000 0.941 4 Q CA -0.254 55.540 55.803 -0.015 0.000 0.931 4 Q CB 2.136 30.864 28.738 -0.017 0.000 1.215 4 Q HN 0.449 nan 8.270 nan 0.000 0.437 5 V N 3.495 123.403 119.914 -0.011 0.000 2.720 5 V HA -0.227 3.896 4.120 0.005 0.000 0.256 5 V C 1.423 177.511 176.094 -0.011 0.000 1.082 5 V CA 2.500 64.794 62.300 -0.010 0.000 1.101 5 V CB -0.226 31.593 31.823 -0.006 0.000 0.693 5 V HN 0.912 nan 8.190 nan 0.000 0.479 6 D N -0.506 119.888 120.400 -0.011 0.000 2.317 6 D HA -0.110 4.533 4.640 0.005 0.000 0.211 6 D C 1.246 177.538 176.300 -0.015 0.000 0.966 6 D CA 0.459 54.453 54.000 -0.011 0.000 0.876 6 D CB 0.092 40.887 40.800 -0.009 0.000 0.927 6 D HN 0.461 nan 8.370 nan 0.000 0.519 7 K N 1.129 121.517 120.400 -0.020 0.000 2.992 7 K HA 0.166 4.490 4.320 0.005 0.000 0.178 7 K C -0.635 175.943 176.600 -0.037 0.000 1.122 7 K CA -0.578 55.693 56.287 -0.027 0.000 0.926 7 K CB 0.759 33.242 32.500 -0.029 0.000 1.121 7 K HN -0.135 nan 8.250 nan 0.000 0.610 8 I N 2.935 123.484 120.570 -0.035 0.000 2.710 8 I HA -0.008 4.165 4.170 0.005 0.000 0.286 8 I C 0.430 176.508 176.117 -0.065 0.000 1.181 8 I CA 0.463 61.736 61.300 -0.044 0.000 1.430 8 I CB 0.262 38.242 38.000 -0.034 0.000 1.367 8 I HN 0.296 nan 8.210 nan 0.000 0.577 9 K N 5.344 125.689 120.400 -0.093 0.000 2.235 9 K HA 0.650 4.973 4.320 0.005 0.000 0.266 9 K C -0.046 176.459 176.600 -0.159 0.000 0.980 9 K CA -0.582 55.622 56.287 -0.139 0.000 0.849 9 K CB 1.866 34.258 32.500 -0.181 0.000 1.098 9 K HN 0.714 nan 8.250 nan 0.000 0.445 10 A N 1.607 124.348 122.820 -0.131 0.000 2.292 10 A HA 0.109 4.432 4.320 0.005 0.000 0.265 10 A C 1.586 179.051 177.584 -0.199 0.000 1.133 10 A CA 0.265 52.233 52.037 -0.114 0.000 0.807 10 A CB 0.072 19.055 19.000 -0.028 0.000 1.102 10 A HN 0.889 nan 8.150 nan 0.000 0.502 11 S N -0.982 114.639 115.700 -0.132 0.000 2.378 11 S HA -0.255 4.218 4.470 0.005 0.000 0.229 11 S C 0.722 175.287 174.600 -0.058 0.000 1.052 11 S CA 1.918 60.038 58.200 -0.134 0.000 1.084 11 S CB -0.755 62.598 63.200 0.255 0.000 0.950 11 S HN 0.941 nan 8.310 nan 0.000 0.440 12 Y N 4.972 125.252 120.300 -0.033 0.000 2.350 12 Y HA 0.502 5.054 4.550 0.004 0.000 0.340 12 Y C -2.260 173.604 175.900 -0.059 0.000 1.006 12 Y CA -2.512 55.575 58.100 -0.023 0.000 1.166 12 Y CB 1.683 40.154 38.460 0.018 0.000 1.168 12 Y HN 0.101 nan 8.280 nan 0.000 0.502 13 P HA 0.013 nan 4.420 nan 0.000 0.263 13 P C 1.125 178.211 177.300 -0.356 0.000 1.448 13 P CA 0.084 62.734 63.100 -0.750 0.000 0.983 13 P CB 0.380 31.594 31.700 -0.810 0.000 1.481 14 L N 0.351 121.331 121.223 -0.405 0.000 1.997 14 L HA -0.159 4.185 4.340 0.005 0.000 0.216 14 L C 1.650 178.260 176.870 -0.433 0.000 1.074 14 L CA 2.223 56.769 54.840 -0.491 0.000 0.763 14 L CB -1.431 40.129 42.059 -0.833 0.000 0.890 14 L HN -0.158 nan 8.230 nan 0.000 0.434 15 F N -0.776 119.040 119.950 -0.225 0.000 2.802 15 F HA 0.066 4.596 4.527 0.005 0.000 0.300 15 F C 1.819 177.623 175.800 0.008 0.000 1.168 15 F CA 0.268 58.131 58.000 -0.228 0.000 1.433 15 F CB -0.783 38.072 39.000 -0.243 0.000 1.115 15 F HN 0.066 nan 8.300 nan 0.000 0.582 16 L N -1.111 120.186 121.223 0.124 0.000 2.558 16 L HA 0.055 4.399 4.340 0.005 0.000 0.225 16 L C 0.284 177.220 176.870 0.109 0.000 1.128 16 L CA -0.052 54.856 54.840 0.114 0.000 0.868 16 L CB -0.511 41.583 42.059 0.059 0.000 1.006 16 L HN -0.130 nan 8.230 nan 0.000 0.454 17 D N 0.309 120.794 120.400 0.140 0.000 2.423 17 D HA -0.069 4.575 4.640 0.005 0.000 0.238 17 D C 1.009 177.400 176.300 0.152 0.000 1.142 17 D CA 0.225 54.311 54.000 0.142 0.000 0.884 17 D CB 1.020 41.937 40.800 0.195 0.000 1.199 17 D HN -0.071 nan 8.370 nan 0.000 0.438 18 Q N 1.433 121.284 119.800 0.084 0.000 2.096 18 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 18 Q C 1.208 177.241 176.000 0.054 0.000 0.982 18 Q CA 1.883 57.724 55.803 0.063 0.000 0.850 18 Q CB -0.057 28.701 28.738 0.033 0.000 0.901 18 Q HN 0.586 nan 8.270 nan 0.000 0.422 19 D N -1.350 119.057 120.400 0.013 0.000 2.144 19 D HA -0.209 4.434 4.640 0.005 0.000 0.199 19 D C 1.406 177.667 176.300 -0.065 0.000 0.984 19 D CA 1.303 55.264 54.000 -0.064 0.000 0.834 19 D CB -0.831 39.875 40.800 -0.158 0.000 0.955 19 D HN 0.368 nan 8.370 nan 0.000 0.465 20 Y N 0.953 121.307 120.300 0.090 0.000 2.220 20 Y HA 0.017 4.570 4.550 0.005 0.000 0.291 20 Y C 2.602 178.563 175.900 0.102 0.000 1.129 20 Y CA 0.953 59.134 58.100 0.135 0.000 1.161 20 Y CB -0.299 38.312 38.460 0.252 0.000 0.997 20 Y HN -0.050 nan 8.280 nan 0.000 0.522 21 K N 0.228 120.772 120.400 0.240 0.000 2.097 21 K HA -0.186 4.137 4.320 0.005 0.000 0.206 21 K C 1.229 177.889 176.600 0.101 0.000 1.049 21 K CA 1.864 58.242 56.287 0.152 0.000 0.933 21 K CB -0.089 32.483 32.500 0.120 0.000 0.717 21 K HN 0.228 nan 8.250 nan 0.000 0.442 22 D N 0.612 121.059 120.400 0.079 0.000 2.123 22 D HA -0.177 4.466 4.640 0.005 0.000 0.200 22 D C 1.829 178.161 176.300 0.053 0.000 0.976 22 D CA 0.944 54.973 54.000 0.049 0.000 0.831 22 D CB -0.146 40.671 40.800 0.027 0.000 0.974 22 D HN 0.269 nan 8.370 nan 0.000 0.469 23 M N 0.304 119.943 119.600 0.064 0.000 2.080 23 M HA -0.176 4.307 4.480 0.005 0.000 0.260 23 M C 1.990 178.345 176.300 0.092 0.000 1.068 23 M CA 1.370 56.715 55.300 0.075 0.000 1.109 23 M CB -0.091 32.559 32.600 0.083 0.000 1.342 23 M HN -0.011 nan 8.290 nan 0.000 0.405 24 L N -0.104 121.181 121.223 0.103 0.000 2.141 24 L HA -0.135 4.208 4.340 0.005 0.000 0.209 24 L C 2.728 179.634 176.870 0.059 0.000 1.094 24 L CA 0.981 55.868 54.840 0.078 0.000 0.763 24 L CB -0.835 41.266 42.059 0.070 0.000 0.908 24 L HN 0.405 nan 8.230 nan 0.000 0.437 25 A N -0.048 122.803 122.820 0.053 0.000 1.902 25 A HA -0.184 4.139 4.320 0.005 0.000 0.217 25 A C 2.330 179.922 177.584 0.013 0.000 1.181 25 A CA 1.411 53.466 52.037 0.030 0.000 0.623 25 A CB -0.245 18.772 19.000 0.027 0.000 0.818 25 A HN 0.264 nan 8.150 nan 0.000 0.443 26 K N -0.289 120.126 120.400 0.024 0.000 2.103 26 K HA -0.115 4.208 4.320 0.005 0.000 0.204 26 K C 2.140 178.746 176.600 0.011 0.000 1.052 26 K CA 1.305 57.593 56.287 0.001 0.000 0.945 26 K CB -0.181 32.339 32.500 0.033 0.000 0.722 26 K HN 0.571 nan 8.250 nan 0.000 0.443 27 K N 1.728 122.196 120.400 0.114 0.000 2.032 27 K HA -0.191 4.132 4.320 0.005 0.000 0.209 27 K C 2.329 179.012 176.600 0.138 0.000 1.048 27 K CA 1.215 57.644 56.287 0.237 0.000 0.927 27 K CB -0.057 32.548 32.500 0.175 0.000 0.712 27 K HN -0.049 nan 8.250 nan 0.000 0.441 28 R N 0.749 121.281 120.500 0.052 0.000 2.082 28 R HA -0.172 4.171 4.340 0.005 0.000 0.234 28 R C 1.513 177.782 176.300 -0.051 0.000 1.136 28 R CA 2.316 58.425 56.100 0.015 0.000 0.935 28 R CB -0.552 29.755 30.300 0.012 0.000 0.842 28 R HN 0.302 nan 8.270 nan 0.000 0.430 29 D N -0.680 119.666 120.400 -0.090 0.000 2.117 29 D HA -0.097 4.546 4.640 0.005 0.000 0.197 29 D C 1.738 177.877 176.300 -0.269 0.000 0.987 29 D CA 1.607 55.523 54.000 -0.139 0.000 0.829 29 D CB -0.481 40.250 40.800 -0.115 0.000 0.961 29 D HN 0.552 nan 8.370 nan 0.000 0.460 30 G N -0.857 107.646 108.800 -0.494 0.000 2.394 30 G HA2 -0.122 3.841 3.960 0.005 0.000 0.215 30 G HA3 -0.122 3.841 3.960 0.005 0.000 0.215 30 G C 0.924 175.205 174.900 -1.031 0.000 1.165 30 G CA 0.370 44.837 45.100 -1.055 0.000 0.784 30 G HN 0.254 nan 8.290 nan 0.000 0.535 31 F N -0.820 119.121 119.950 -0.015 0.000 2.880 31 F HA 0.377 4.908 4.527 0.006 0.000 0.346 31 F C 2.006 177.794 175.800 -0.021 0.000 1.054 31 F CA -0.494 57.495 58.000 -0.017 0.000 1.151 31 F CB 0.451 39.443 39.000 -0.013 0.000 1.066 31 F HN 0.051 nan 8.300 nan 0.000 0.566 32 E N 0.934 121.194 120.200 0.099 0.000 2.299 32 E HA -0.036 4.317 4.350 0.005 0.000 0.193 32 E C -0.005 176.599 176.600 0.007 0.000 0.998 32 E CA 0.438 56.873 56.400 0.059 0.000 0.851 32 E CB -0.044 29.685 29.700 0.048 0.000 0.795 32 E HN 0.300 nan 8.360 nan 0.000 0.492 33 E N 1.286 121.468 120.200 -0.030 0.000 2.252 33 E HA -0.226 4.127 4.350 0.005 0.000 0.218 33 E C -0.259 176.272 176.600 -0.115 0.000 1.253 33 E CA 0.325 56.677 56.400 -0.080 0.000 0.705 33 E CB -1.052 28.602 29.700 -0.077 0.000 1.172 33 E HN 0.124 nan 8.360 nan 0.000 0.369 34 K N 0.939 121.298 120.400 -0.069 0.000 2.270 34 K HA 0.179 4.502 4.320 0.005 0.000 0.276 34 K C -0.270 176.300 176.600 -0.051 0.000 1.023 34 K CA -0.355 55.919 56.287 -0.021 0.000 0.955 34 K CB 0.470 32.983 32.500 0.023 0.000 0.975 34 K HN 0.005 nan 8.250 nan 0.000 0.471 35 Y N 3.339 123.641 120.300 0.003 0.000 2.597 35 Y HA 0.015 4.568 4.550 0.005 0.000 0.336 35 Y C -1.631 174.272 175.900 0.005 0.000 1.216 35 Y CA -1.143 56.959 58.100 0.005 0.000 1.463 35 Y CB -0.053 38.414 38.460 0.011 0.000 1.303 35 Y HN 0.570 nan 8.280 nan 0.000 0.576 36 P HA -0.069 nan 4.420 nan 0.000 0.267 36 P C 0.168 177.527 177.300 0.099 0.000 1.200 36 P CA -0.034 63.120 63.100 0.091 0.000 0.772 36 P CB 0.781 32.523 31.700 0.070 0.000 0.855 37 Q N 2.805 122.646 119.800 0.068 0.000 2.096 37 Q HA -0.224 4.119 4.340 0.005 0.000 0.204 37 Q C 1.411 177.448 176.000 0.063 0.000 0.982 37 Q CA 2.227 58.068 55.803 0.063 0.000 0.850 37 Q CB -0.816 27.951 28.738 0.048 0.000 0.901 37 Q HN 0.542 nan 8.270 nan 0.000 0.422 38 D N -0.507 119.924 120.400 0.053 0.000 2.133 38 D HA -0.240 4.403 4.640 0.005 0.000 0.195 38 D C 1.548 177.878 176.300 0.050 0.000 0.997 38 D CA 1.216 55.243 54.000 0.046 0.000 0.840 38 D CB -0.198 40.623 40.800 0.035 0.000 0.947 38 D HN 0.140 nan 8.370 nan 0.000 0.452 39 K N 0.851 121.288 120.400 0.062 0.000 2.103 39 K HA 0.031 4.354 4.320 0.005 0.000 0.204 39 K C 2.485 179.108 176.600 0.038 0.000 1.052 39 K CA 0.202 56.520 56.287 0.050 0.000 0.945 39 K CB -0.272 32.285 32.500 0.096 0.000 0.722 39 K HN 0.299 nan 8.250 nan 0.000 0.443 40 I N 1.358 121.967 120.570 0.064 0.000 2.179 40 I HA -0.295 3.878 4.170 0.005 0.000 0.242 40 I C 1.708 177.900 176.117 0.125 0.000 1.088 40 I CA 1.332 62.676 61.300 0.074 0.000 1.357 40 I CB -0.308 37.739 38.000 0.078 0.000 1.051 40 I HN 0.075 nan 8.210 nan 0.000 0.409 41 D N 0.568 121.037 120.400 0.115 0.000 2.123 41 D HA -0.238 4.405 4.640 0.005 0.000 0.196 41 D C 1.981 178.368 176.300 0.145 0.000 0.992 41 D CA 1.265 55.348 54.000 0.140 0.000 0.833 41 D CB -0.296 40.551 40.800 0.079 0.000 0.954 41 D HN 0.444 nan 8.370 nan 0.000 0.455 42 E N 0.570 120.821 120.200 0.086 0.000 2.051 42 E HA -0.144 4.209 4.350 0.005 0.000 0.192 42 E C 2.096 178.745 176.600 0.082 0.000 0.991 42 E CA 0.894 57.328 56.400 0.056 0.000 0.799 42 E CB 0.162 29.871 29.700 0.014 0.000 0.748 42 E HN 0.008 nan 8.360 nan 0.000 0.449 43 V N 0.934 120.902 119.914 0.090 0.000 2.427 43 V HA -0.214 3.910 4.120 0.005 0.000 0.248 43 V C 2.108 178.306 176.094 0.175 0.000 1.051 43 V CA 1.817 64.212 62.300 0.157 0.000 1.048 43 V CB -0.677 31.201 31.823 0.092 0.000 0.666 43 V HN 0.356 nan 8.190 nan 0.000 0.456 44 F N 1.092 121.049 119.950 0.012 0.000 2.102 44 F HA -0.210 4.319 4.527 0.005 0.000 0.298 44 F C 2.480 178.166 175.800 -0.189 0.000 1.105 44 F CA 2.201 60.163 58.000 -0.063 0.000 1.239 44 F CB -0.289 38.729 39.000 0.030 0.000 0.991 44 F HN 0.100 nan 8.300 nan 0.000 0.474 45 Q N -0.253 119.443 119.800 -0.174 0.000 2.084 45 Q HA -0.239 4.105 4.340 0.005 0.000 0.202 45 Q C 1.924 177.709 176.000 -0.360 0.000 0.978 45 Q CA 2.270 57.872 55.803 -0.335 0.000 0.844 45 Q CB -0.985 27.695 28.738 -0.096 0.000 0.898 45 Q HN 0.650 nan 8.270 nan 0.000 0.426 46 W N 0.569 121.658 121.300 -0.352 0.000 2.342 46 W HA -0.186 4.476 4.660 0.004 0.000 0.297 46 W C 1.956 178.184 176.519 -0.485 0.000 1.213 46 W CA 2.673 59.834 57.345 -0.306 0.000 1.251 46 W CB -0.816 28.536 29.460 -0.179 0.000 1.136 46 W HN 0.283 nan 8.180 nan 0.000 0.526 47 T N -2.682 111.283 114.554 -0.981 0.000 3.072 47 T HA -0.133 4.220 4.350 0.005 0.000 0.266 47 T C 1.536 175.463 174.700 -1.287 0.000 1.127 47 T CA 1.614 62.685 62.100 -1.715 0.000 1.107 47 T CB -1.009 67.033 68.868 -1.377 0.000 0.910 47 T HN 0.276 nan 8.240 nan 0.000 0.513 48 T N 0.074 113.911 114.554 -1.196 0.000 3.107 48 T HA 0.153 4.507 4.350 0.005 0.000 0.249 48 T C 0.964 175.288 174.700 -0.627 0.000 1.096 48 T CA 0.217 61.554 62.100 -1.272 0.000 1.012 48 T CB -0.597 67.303 68.868 -1.614 0.000 0.977 48 T HN 0.630 nan 8.240 nan 0.000 0.527 49 T N -1.027 113.239 114.554 -0.480 0.000 2.881 49 T HA 0.422 4.775 4.350 0.005 0.000 0.278 49 T C 1.105 175.715 174.700 -0.149 0.000 0.982 49 T CA -0.982 60.966 62.100 -0.252 0.000 0.989 49 T CB 1.454 70.222 68.868 -0.166 0.000 1.058 49 T HN -0.155 nan 8.240 nan 0.000 0.529 50 K N 0.506 120.856 120.400 -0.084 0.000 2.097 50 K HA -0.113 4.210 4.320 0.005 0.000 0.206 50 K C 2.076 178.657 176.600 -0.032 0.000 1.049 50 K CA 1.555 57.810 56.287 -0.053 0.000 0.933 50 K CB -0.208 32.272 32.500 -0.034 0.000 0.717 50 K HN 0.695 nan 8.250 nan 0.000 0.442 51 E N -0.235 119.965 120.200 -0.002 0.000 2.047 51 E HA -0.184 4.170 4.350 0.005 0.000 0.191 51 E C 1.821 178.441 176.600 0.034 0.000 0.987 51 E CA 1.059 57.496 56.400 0.062 0.000 0.799 51 E CB -0.401 29.402 29.700 0.173 0.000 0.752 51 E HN 0.299 nan 8.360 nan 0.000 0.449 52 Y N 1.488 121.620 120.300 -0.280 0.000 2.224 52 Y HA -0.267 4.287 4.550 0.006 0.000 0.289 52 Y C 2.427 178.187 175.900 -0.233 0.000 1.146 52 Y CA 2.006 59.807 58.100 -0.498 0.000 1.182 52 Y CB -0.008 37.834 38.460 -1.031 0.000 0.983 52 Y HN 0.059 nan 8.280 nan 0.000 0.524 53 Q N 0.160 119.925 119.800 -0.059 0.000 2.084 53 Q HA -0.232 4.111 4.340 0.005 0.000 0.202 53 Q C 1.953 177.999 176.000 0.076 0.000 0.978 53 Q CA 2.039 57.857 55.803 0.025 0.000 0.844 53 Q CB -0.111 28.622 28.738 -0.008 0.000 0.898 53 Q HN 0.625 nan 8.270 nan 0.000 0.426 54 E N 0.011 120.211 120.200 -0.000 0.000 2.058 54 E HA -0.223 4.130 4.350 0.005 0.000 0.194 54 E C 1.991 178.619 176.600 0.047 0.000 0.997 54 E CA 1.336 57.751 56.400 0.024 0.000 0.801 54 E CB -0.048 29.657 29.700 0.010 0.000 0.746 54 E HN 0.241 nan 8.360 nan 0.000 0.450 55 L N 1.482 122.691 121.223 -0.024 0.000 2.012 55 L HA -0.218 4.125 4.340 0.005 0.000 0.210 55 L C 2.149 178.966 176.870 -0.088 0.000 1.073 55 L CA 1.599 56.402 54.840 -0.061 0.000 0.748 55 L CB -1.085 40.901 42.059 -0.122 0.000 0.891 55 L HN 0.151 nan 8.230 nan 0.000 0.431 56 N N -0.337 118.250 118.700 -0.188 0.000 2.061 56 N HA -0.244 4.499 4.740 0.005 0.000 0.193 56 N C 1.693 177.276 175.510 0.121 0.000 1.030 56 N CA 1.602 54.579 53.050 -0.122 0.000 0.856 56 N CB -0.276 38.131 38.487 -0.134 0.000 1.023 56 N HN 0.269 nan 8.380 nan 0.000 0.424 57 F N 0.701 120.688 119.950 0.061 0.000 2.780 57 F HA 0.156 4.686 4.527 0.005 0.000 0.299 57 F C 2.069 177.885 175.800 0.027 0.000 1.146 57 F CA 0.358 58.379 58.000 0.035 0.000 1.428 57 F CB 0.006 38.974 39.000 -0.053 0.000 1.115 57 F HN 0.133 nan 8.300 nan 0.000 0.583 58 Q N -0.327 119.568 119.800 0.158 0.000 2.451 58 Q HA 0.029 4.372 4.340 0.005 0.000 0.206 58 Q C 0.476 176.515 176.000 0.065 0.000 0.947 58 Q CA 0.053 55.911 55.803 0.092 0.000 0.937 58 Q CB 0.075 28.851 28.738 0.063 0.000 1.025 58 Q HN 0.220 nan 8.270 nan 0.000 0.511 59 R N 0.918 121.461 120.500 0.071 0.000 2.502 59 R HA -0.056 4.287 4.340 0.005 0.000 0.292 59 R C 0.607 176.936 176.300 0.048 0.000 0.998 59 R CA 0.527 56.652 56.100 0.042 0.000 1.056 59 R CB 0.361 30.675 30.300 0.023 0.000 0.939 59 R HN 0.287 nan 8.270 nan 0.000 0.411 60 E N 1.574 121.791 120.200 0.030 0.000 2.290 60 E HA 0.028 4.381 4.350 0.005 0.000 0.199 60 E C 1.173 177.787 176.600 0.025 0.000 0.912 60 E CA 0.616 57.035 56.400 0.031 0.000 0.924 60 E CB 0.438 30.154 29.700 0.026 0.000 0.901 60 E HN 0.685 nan 8.360 nan 0.000 0.487 61 A N 0.855 123.681 122.820 0.010 0.000 1.963 61 A HA 0.157 4.480 4.320 0.005 0.000 0.207 61 A C 0.852 178.430 177.584 -0.010 0.000 1.243 61 A CA -0.179 51.859 52.037 0.002 0.000 0.728 61 A CB 0.100 19.097 19.000 -0.005 0.000 0.895 61 A HN 0.149 nan 8.150 nan 0.000 0.467 62 L N 1.574 122.780 121.223 -0.028 0.000 2.331 62 L HA 0.478 4.821 4.340 0.005 0.000 0.278 62 L C -0.540 176.291 176.870 -0.065 0.000 1.106 62 L CA 0.657 55.462 54.840 -0.059 0.000 0.824 62 L CB 0.967 42.973 42.059 -0.089 0.000 1.142 62 L HN 0.130 nan 8.230 nan 0.000 0.443 63 T N 4.585 119.100 114.554 -0.065 0.000 2.859 63 T HA 0.675 5.028 4.350 0.005 0.000 0.281 63 T C -0.882 173.736 174.700 -0.136 0.000 1.005 63 T CA -0.414 61.647 62.100 -0.065 0.000 1.025 63 T CB 1.476 70.362 68.868 0.030 0.000 0.977 63 T HN 0.386 nan 8.240 nan 0.000 0.458 64 V N 4.240 124.043 119.914 -0.185 0.000 2.525 64 V HA 0.394 4.518 4.120 0.005 0.000 0.299 64 V C -0.457 175.541 176.094 -0.159 0.000 1.034 64 V CA -1.214 60.942 62.300 -0.240 0.000 0.863 64 V CB 1.393 32.963 31.823 -0.421 0.000 0.999 64 V HN 0.984 nan 8.190 nan 0.000 0.423 65 N N 2.983 121.586 118.700 -0.161 0.000 2.671 65 N HA -0.112 4.631 4.740 0.005 0.000 0.261 65 N C -2.327 173.095 175.510 -0.147 0.000 1.053 65 N CA 0.431 53.389 53.050 -0.154 0.000 0.732 65 N CB -0.884 37.565 38.487 -0.063 0.000 0.887 65 N HN 0.512 nan 8.380 nan 0.000 0.546 66 P HA 0.157 nan 4.420 nan 0.000 0.269 66 P C -0.222 177.119 177.300 0.068 0.000 1.215 66 P CA -0.132 63.030 63.100 0.104 0.000 0.780 66 P CB 0.718 32.495 31.700 0.129 0.000 0.898 67 A N 2.807 125.804 122.820 0.295 0.000 3.264 67 A HA 0.374 4.697 4.320 0.005 0.000 0.299 67 A C 0.371 178.121 177.584 0.277 0.000 1.272 67 A CA -0.175 52.019 52.037 0.262 0.000 1.030 67 A CB -0.690 18.474 19.000 0.273 0.000 1.102 67 A HN 0.610 nan 8.150 nan 0.000 0.615 68 K N -1.727 118.767 120.400 0.157 0.000 2.607 68 K HA 0.797 5.120 4.320 0.005 0.000 0.287 68 K C -0.655 175.962 176.600 0.028 0.000 0.996 68 K CA -0.519 55.842 56.287 0.123 0.000 0.876 68 K CB 1.041 33.553 32.500 0.021 0.000 1.496 68 K HN 0.386 nan 8.250 nan 0.000 0.415 69 A N 0.248 123.096 122.820 0.047 0.000 2.464 69 A HA 0.813 5.136 4.320 0.005 0.000 0.268 69 A C -0.480 177.149 177.584 0.075 0.000 1.244 69 A CA -0.428 51.583 52.037 -0.043 0.000 0.871 69 A CB 0.680 19.557 19.000 -0.204 0.000 1.400 69 A HN 1.135 nan 8.150 nan 0.000 0.455 70 C N -1.585 117.743 119.300 0.047 0.000 2.358 70 C HA 0.577 5.040 4.460 0.005 0.000 0.354 70 C C 1.396 176.417 174.990 0.052 0.000 1.183 70 C CA -0.409 58.642 59.018 0.056 0.000 2.150 70 C CB 0.662 28.447 27.740 0.076 0.000 2.361 70 C HN 0.942 nan 8.230 nan 0.000 0.535 71 Q N 1.683 121.488 119.800 0.009 0.000 2.047 71 Q HA -0.170 4.174 4.340 0.005 0.000 0.211 71 Q C -0.338 175.652 176.000 -0.017 0.000 1.005 71 Q CA 2.708 58.508 55.803 -0.004 0.000 0.866 71 Q CB -1.293 27.423 28.738 -0.036 0.000 0.938 71 Q HN 0.746 nan 8.270 nan 0.000 0.414 72 P HA -0.173 nan 4.420 nan 0.000 0.221 72 P C 1.442 178.437 177.300 -0.508 0.000 1.145 72 P CA 0.943 63.913 63.100 -0.216 0.000 0.795 72 P CB -0.120 31.510 31.700 -0.117 0.000 0.775 73 L N 0.519 121.428 121.223 -0.523 0.000 2.012 73 L HA -0.067 4.276 4.340 0.005 0.000 0.210 73 L C 2.544 179.598 176.870 0.306 0.000 1.073 73 L CA 2.537 57.227 54.840 -0.251 0.000 0.748 73 L CB -1.572 40.485 42.059 -0.003 0.000 0.891 73 L HN -0.028 nan 8.230 nan 0.000 0.431 74 G N -1.379 107.649 108.800 0.380 0.000 2.402 74 G HA2 -0.231 3.732 3.960 0.005 0.000 0.216 74 G HA3 -0.231 3.732 3.960 0.005 0.000 0.216 74 G C 1.617 176.740 174.900 0.372 0.000 1.162 74 G CA 0.740 46.238 45.100 0.664 0.000 0.777 74 G HN 0.635 nan 8.290 nan 0.000 0.539 75 A N 0.163 123.066 122.820 0.139 0.000 1.940 75 A HA 0.023 4.347 4.320 0.005 0.000 0.219 75 A C 2.611 180.190 177.584 -0.009 0.000 1.176 75 A CA 1.932 53.970 52.037 0.001 0.000 0.631 75 A CB -0.640 18.351 19.000 -0.014 0.000 0.814 75 A HN 0.265 nan 8.150 nan 0.000 0.446 76 V N -0.469 119.469 119.914 0.040 0.000 2.261 76 V HA -0.227 3.897 4.120 0.005 0.000 0.246 76 V C 2.479 178.601 176.094 0.047 0.000 1.047 76 V CA 1.954 64.298 62.300 0.073 0.000 1.015 76 V CB -0.775 31.132 31.823 0.139 0.000 0.642 76 V HN 0.594 nan 8.190 nan 0.000 0.446 77 L N -0.071 121.199 121.223 0.078 0.000 2.042 77 L HA -0.197 4.146 4.340 0.005 0.000 0.210 77 L C 2.464 179.332 176.870 -0.002 0.000 1.076 77 L CA 2.332 57.117 54.840 -0.092 0.000 0.749 77 L CB -0.861 41.124 42.059 -0.123 0.000 0.893 77 L HN 0.494 nan 8.230 nan 0.000 0.432 78 C N -0.701 118.535 119.300 -0.106 0.000 2.432 78 C HA -0.105 4.358 4.460 0.005 0.000 0.277 78 C C 2.989 177.966 174.990 -0.022 0.000 1.249 78 C CA 0.901 59.656 59.018 -0.438 0.000 1.725 78 C CB -1.345 25.698 27.740 -1.162 0.000 2.028 78 C HN 0.684 nan 8.230 nan 0.000 0.477 79 A N -0.118 122.704 122.820 0.004 0.000 1.930 79 A HA -0.016 4.307 4.320 0.005 0.000 0.217 79 A C 1.921 179.606 177.584 0.168 0.000 1.175 79 A CA 1.315 53.419 52.037 0.113 0.000 0.627 79 A CB -0.681 18.333 19.000 0.024 0.000 0.815 79 A HN 0.522 nan 8.150 nan 0.000 0.443 80 L N 0.025 121.280 121.223 0.053 0.000 2.349 80 L HA -0.095 4.248 4.340 0.005 0.000 0.220 80 L C 2.334 179.175 176.870 -0.048 0.000 1.130 80 L CA 1.524 56.360 54.840 -0.006 0.000 0.791 80 L CB -1.056 40.930 42.059 -0.123 0.000 0.918 80 L HN 0.404 nan 8.230 nan 0.000 0.444 81 G N -2.611 106.152 108.800 -0.063 0.000 2.920 81 G HA2 -0.045 3.918 3.960 0.005 0.000 0.208 81 G HA3 -0.045 3.918 3.960 0.005 0.000 0.208 81 G C 0.239 174.906 174.900 -0.389 0.000 1.159 81 G CA -0.233 44.712 45.100 -0.258 0.000 0.784 81 G HN 0.174 nan 8.290 nan 0.000 0.535 82 F N -0.115 119.799 119.950 -0.061 0.000 2.458 82 F HA 0.375 4.905 4.527 0.005 0.000 0.330 82 F C 0.553 176.311 175.800 -0.070 0.000 1.082 82 F CA -1.400 56.562 58.000 -0.064 0.000 0.995 82 F CB 1.507 40.464 39.000 -0.072 0.000 1.170 82 F HN -0.075 nan 8.300 nan 0.000 0.478 83 E N 2.993 123.243 120.200 0.084 0.000 2.415 83 E HA 0.008 4.362 4.350 0.005 0.000 0.260 83 E C -0.191 176.373 176.600 -0.060 0.000 1.016 83 E CA 0.019 56.417 56.400 -0.004 0.000 0.924 83 E CB 0.173 29.854 29.700 -0.033 0.000 0.961 83 E HN 0.594 nan 8.360 nan 0.000 0.459 84 K N 1.787 122.117 120.400 -0.117 0.000 3.035 84 K HA -0.209 4.114 4.320 0.005 0.000 0.262 84 K C -0.398 175.905 176.600 -0.494 0.000 1.024 84 K CA 1.053 57.035 56.287 -0.508 0.000 0.748 84 K CB -1.983 30.240 32.500 -0.461 0.000 1.247 84 K HN 0.681 nan 8.250 nan 0.000 0.482 85 T N -1.756 112.726 114.554 -0.121 0.000 2.823 85 T HA 0.589 4.942 4.350 0.005 0.000 0.279 85 T C -0.220 174.586 174.700 0.177 0.000 0.998 85 T CA -1.109 60.986 62.100 -0.009 0.000 0.994 85 T CB 1.598 70.475 68.868 0.014 0.000 0.960 85 T HN 0.193 nan 8.240 nan 0.000 0.448 86 M N 6.043 125.767 119.600 0.206 0.000 2.080 86 M HA 0.448 4.931 4.480 0.005 0.000 0.350 86 M C -2.493 173.926 176.300 0.199 0.000 1.173 86 M CA -2.682 52.779 55.300 0.268 0.000 1.052 86 M CB 1.089 33.879 32.600 0.316 0.000 1.577 86 M HN 0.380 nan 8.290 nan 0.000 0.455 87 P HA 0.095 nan 4.420 nan 0.000 0.271 87 P C -1.902 175.538 177.300 0.233 0.000 1.216 87 P CA 0.190 63.388 63.100 0.163 0.000 0.771 87 P CB 0.196 31.973 31.700 0.127 0.000 0.864 88 Y N 3.168 123.522 120.300 0.090 0.000 2.354 88 Y HA 0.385 4.939 4.550 0.005 0.000 0.330 88 Y C -1.415 174.558 175.900 0.122 0.000 1.011 88 Y CA -1.047 57.120 58.100 0.111 0.000 1.099 88 Y CB 1.533 40.057 38.460 0.106 0.000 1.179 88 Y HN 0.065 nan 8.280 nan 0.000 0.442 89 V N 6.662 126.666 119.914 0.151 0.000 2.293 89 V HA 0.152 4.275 4.120 0.005 0.000 0.275 89 V C -0.340 175.846 176.094 0.153 0.000 1.021 89 V CA -0.736 61.689 62.300 0.210 0.000 0.815 89 V CB 0.290 32.263 31.823 0.251 0.000 1.025 89 V HN 0.816 nan 8.190 nan 0.000 0.448 90 H N 4.122 123.328 119.070 0.226 0.000 2.975 90 H HA 0.539 5.098 4.556 0.005 0.000 0.303 90 H C 0.525 175.930 175.328 0.128 0.000 1.023 90 H CA 1.548 57.725 56.048 0.215 0.000 1.473 90 H CB 0.260 30.177 29.762 0.258 0.000 1.498 90 H HN 0.952 nan 8.280 nan 0.000 0.549 91 G N 2.573 111.195 108.800 -0.297 0.000 2.334 91 G HA2 0.040 4.003 3.960 0.005 0.000 0.249 91 G HA3 0.040 4.003 3.960 0.005 0.000 0.249 91 G C -0.958 173.871 174.900 -0.119 0.000 1.327 91 G CA -0.435 44.536 45.100 -0.216 0.000 0.979 91 G HN 0.880 nan 8.290 nan 0.000 0.471 92 S N 0.049 115.711 115.700 -0.063 0.000 2.584 92 S HA 0.436 4.909 4.470 0.005 0.000 0.273 92 S C 1.316 175.875 174.600 -0.068 0.000 1.311 92 S CA 0.526 58.692 58.200 -0.056 0.000 1.034 92 S CB 1.696 64.874 63.200 -0.037 0.000 0.939 92 S HN 1.101 nan 8.310 nan 0.000 0.513 93 Q N 2.032 121.783 119.800 -0.082 0.000 2.245 93 Q HA 0.047 4.390 4.340 0.005 0.000 0.201 93 Q C 1.864 177.771 176.000 -0.155 0.000 0.955 93 Q CA 1.123 56.865 55.803 -0.102 0.000 0.870 93 Q CB -1.017 27.668 28.738 -0.088 0.000 0.945 93 Q HN 0.846 nan 8.270 nan 0.000 0.461 94 G N 1.554 110.253 108.800 -0.169 0.000 2.505 94 G HA2 -0.336 3.628 3.960 0.005 0.000 0.220 94 G HA3 -0.336 3.628 3.960 0.005 0.000 0.220 94 G C 1.445 176.140 174.900 -0.342 0.000 1.145 94 G CA 1.211 46.153 45.100 -0.264 0.000 0.761 94 G HN 0.517 nan 8.290 nan 0.000 0.571 95 C N -0.195 118.934 119.300 -0.285 0.000 2.393 95 C HA -0.051 4.412 4.460 0.005 0.000 0.276 95 C C 3.027 177.437 174.990 -0.967 0.000 1.215 95 C CA 0.778 59.445 59.018 -0.586 0.000 1.743 95 C CB -1.185 26.333 27.740 -0.369 0.000 2.044 95 C HN 0.296 nan 8.230 nan 0.000 0.464 96 V N 1.490 121.156 119.914 -0.414 0.000 2.407 96 V HA -0.202 3.921 4.120 0.005 0.000 0.248 96 V C 2.771 178.805 176.094 -0.099 0.000 1.055 96 V CA 2.106 64.344 62.300 -0.102 0.000 1.049 96 V CB -1.333 30.509 31.823 0.032 0.000 0.662 96 V HN 0.614 nan 8.190 nan 0.000 0.455 97 A N -0.813 121.889 122.820 -0.196 0.000 1.917 97 A HA -0.262 4.061 4.320 0.005 0.000 0.219 97 A C 2.092 179.594 177.584 -0.136 0.000 1.182 97 A CA 2.176 54.099 52.037 -0.191 0.000 0.633 97 A CB -0.755 18.055 19.000 -0.316 0.000 0.819 97 A HN 0.555 nan 8.150 nan 0.000 0.448 98 Y N -1.263 118.916 120.300 -0.201 0.000 2.220 98 Y HA -0.075 4.478 4.550 0.005 0.000 0.291 98 Y C 2.189 178.081 175.900 -0.013 0.000 1.129 98 Y CA 0.667 58.671 58.100 -0.160 0.000 1.161 98 Y CB -0.877 37.414 38.460 -0.281 0.000 0.997 98 Y HN 0.328 nan 8.280 nan 0.000 0.522 99 F N 0.004 120.079 119.950 0.209 0.000 2.069 99 F HA -0.196 4.334 4.527 0.005 0.000 0.298 99 F C 2.373 178.341 175.800 0.279 0.000 1.113 99 F CA 1.153 59.265 58.000 0.186 0.000 1.214 99 F CB -1.171 37.962 39.000 0.221 0.000 0.978 99 F HN -0.062 nan 8.300 nan 0.000 0.474 100 R N -0.053 120.712 120.500 0.442 0.000 2.080 100 R HA -0.137 4.206 4.340 0.005 0.000 0.236 100 R C 2.357 178.851 176.300 0.324 0.000 1.137 100 R CA 1.753 58.072 56.100 0.365 0.000 0.943 100 R CB -1.040 29.387 30.300 0.212 0.000 0.846 100 R HN 0.211 nan 8.270 nan 0.000 0.431 101 S N 0.202 116.047 115.700 0.242 0.000 2.382 101 S HA -0.173 4.300 4.470 0.005 0.000 0.228 101 S C 1.650 176.376 174.600 0.210 0.000 1.027 101 S CA 1.135 59.443 58.200 0.180 0.000 0.991 101 S CB -0.365 62.921 63.200 0.144 0.000 0.823 101 S HN 0.319 nan 8.310 nan 0.000 0.469 102 Y N 1.032 121.410 120.300 0.130 0.000 2.145 102 Y HA -0.125 4.428 4.550 0.005 0.000 0.286 102 Y C 1.858 177.934 175.900 0.294 0.000 1.145 102 Y CA 1.211 59.389 58.100 0.130 0.000 1.148 102 Y CB -0.503 37.996 38.460 0.067 0.000 0.981 102 Y HN 0.204 nan 8.280 nan 0.000 0.507 103 F N 0.191 120.477 119.950 0.560 0.000 2.206 103 F HA -0.185 4.345 4.527 0.005 0.000 0.298 103 F C 2.198 178.259 175.800 0.435 0.000 1.090 103 F CA 1.106 59.445 58.000 0.565 0.000 1.323 103 F CB -1.095 38.240 39.000 0.559 0.000 1.028 103 F HN 0.068 nan 8.300 nan 0.000 0.492 104 N N 0.541 119.512 118.700 0.451 0.000 2.037 104 N HA -0.215 4.528 4.740 0.005 0.000 0.196 104 N C 2.007 177.608 175.510 0.153 0.000 1.034 104 N CA 1.426 54.625 53.050 0.247 0.000 0.861 104 N CB -0.513 38.056 38.487 0.137 0.000 1.039 104 N HN 0.162 nan 8.380 nan 0.000 0.427 105 R N -0.536 120.007 120.500 0.071 0.000 2.120 105 R HA -0.083 4.260 4.340 0.005 0.000 0.234 105 R C 2.093 178.474 176.300 0.134 0.000 1.123 105 R CA 1.139 57.188 56.100 -0.086 0.000 0.975 105 R CB -0.319 29.597 30.300 -0.640 0.000 0.866 105 R HN 0.485 nan 8.270 nan 0.000 0.446 106 H N -1.464 117.716 119.070 0.183 0.000 2.355 106 H HA 0.023 4.582 4.556 0.005 0.000 0.303 106 H C 0.966 176.105 175.328 -0.316 0.000 1.061 106 H CA 1.579 57.587 56.048 -0.066 0.000 1.368 106 H CB 0.090 29.741 29.762 -0.184 0.000 1.412 106 H HN 0.109 nan 8.280 nan 0.000 0.523 107 F N 0.244 120.146 119.950 -0.080 0.000 2.754 107 F HA 0.255 4.785 4.527 0.006 0.000 0.297 107 F C 0.667 176.193 175.800 -0.457 0.000 1.122 107 F CA 0.289 57.957 58.000 -0.553 0.000 1.400 107 F CB 0.157 39.018 39.000 -0.231 0.000 1.117 107 F HN -0.041 nan 8.300 nan 0.000 0.587 108 R N 1.279 121.761 120.500 -0.029 0.000 3.251 108 R HA -0.176 4.167 4.340 0.005 0.000 0.249 108 R C -0.803 175.543 176.300 0.076 0.000 0.949 108 R CA 0.457 56.559 56.100 0.004 0.000 0.645 108 R CB -1.855 28.419 30.300 -0.044 0.000 1.065 108 R HN 0.249 nan 8.270 nan 0.000 0.452 109 E N -0.683 119.581 120.200 0.106 0.000 2.433 109 E HA 0.414 4.768 4.350 0.005 0.000 0.273 109 E C -2.558 174.098 176.600 0.094 0.000 0.950 109 E CA -2.286 54.173 56.400 0.098 0.000 0.796 109 E CB 1.622 31.366 29.700 0.073 0.000 1.330 109 E HN -0.152 nan 8.360 nan 0.000 0.455 110 P HA 0.155 nan 4.420 nan 0.000 0.271 110 P C -0.763 176.593 177.300 0.094 0.000 1.218 110 P CA -0.250 62.894 63.100 0.074 0.000 0.780 110 P CB 0.528 32.298 31.700 0.117 0.000 0.901 111 V N 2.430 122.404 119.914 0.100 0.000 2.398 111 V HA 0.195 4.318 4.120 0.005 0.000 0.282 111 V C -0.148 176.002 176.094 0.094 0.000 1.014 111 V CA -0.370 61.997 62.300 0.112 0.000 0.838 111 V CB 1.411 33.373 31.823 0.233 0.000 1.018 111 V HN 0.441 nan 8.190 nan 0.000 0.432 112 S N 3.268 118.999 115.700 0.051 0.000 2.513 112 S HA 0.649 5.122 4.470 0.005 0.000 0.276 112 S C -0.368 174.252 174.600 0.032 0.000 1.254 112 S CA -0.341 57.860 58.200 0.001 0.000 1.053 112 S CB 1.120 64.276 63.200 -0.072 0.000 0.958 112 S HN 0.898 nan 8.310 nan 0.000 0.491 113 C N 3.839 123.149 119.300 0.017 0.000 3.247 113 C HA 0.662 5.125 4.460 0.005 0.000 0.375 113 C C -0.777 174.223 174.990 0.018 0.000 1.102 113 C CA -0.539 58.523 59.018 0.073 0.000 1.227 113 C CB 0.204 28.047 27.740 0.172 0.000 1.586 113 C HN 0.845 nan 8.230 nan 0.000 0.544 114 V N 2.588 122.511 119.914 0.014 0.000 3.113 114 V HA 0.995 5.118 4.120 0.005 0.000 0.316 114 V C -0.284 175.711 176.094 -0.165 0.000 1.125 114 V CA -0.172 62.088 62.300 -0.067 0.000 1.026 114 V CB 1.757 33.549 31.823 -0.052 0.000 1.080 114 V HN 1.171 nan 8.190 nan 0.000 0.444 115 S N -0.030 115.540 115.700 -0.217 0.000 2.634 115 S HA 0.599 5.072 4.470 0.005 0.000 0.296 115 S C -0.317 174.080 174.600 -0.339 0.000 1.104 115 S CA 0.071 58.112 58.200 -0.263 0.000 0.920 115 S CB 1.914 65.041 63.200 -0.123 0.000 1.111 115 S HN 1.111 nan 8.310 nan 0.000 0.493 116 D N 0.457 120.684 120.400 -0.288 0.000 2.402 116 D HA 0.227 4.870 4.640 0.005 0.000 0.216 116 D C -0.013 176.261 176.300 -0.044 0.000 1.128 116 D CA -0.174 53.763 54.000 -0.106 0.000 0.833 116 D CB -0.298 40.559 40.800 0.096 0.000 0.971 116 D HN 0.379 nan 8.370 nan 0.000 0.503 117 S N -0.033 115.624 115.700 -0.071 0.000 3.484 117 S HA -0.242 4.231 4.470 0.005 0.000 0.384 117 S C 0.205 174.784 174.600 -0.036 0.000 0.932 117 S CA 0.140 58.310 58.200 -0.050 0.000 1.293 117 S CB -1.724 61.455 63.200 -0.034 0.000 0.919 117 S HN 0.510 nan 8.310 nan 0.000 0.540 118 M N 2.039 121.607 119.600 -0.054 0.000 2.217 118 M HA 0.170 4.653 4.480 0.005 0.000 0.352 118 M C 1.154 177.441 176.300 -0.023 0.000 1.376 118 M CA 0.332 55.609 55.300 -0.039 0.000 1.107 118 M CB 0.538 33.087 32.600 -0.086 0.000 1.723 118 M HN 0.591 nan 8.290 nan 0.000 0.461 119 T N -1.514 113.040 114.554 -0.001 0.000 2.889 119 T HA 0.300 4.654 4.350 0.005 0.000 0.278 119 T C 0.867 175.577 174.700 0.016 0.000 0.995 119 T CA -0.839 61.263 62.100 0.003 0.000 0.966 119 T CB 1.182 70.054 68.868 0.007 0.000 1.237 119 T HN 0.693 nan 8.240 nan 0.000 0.591 120 E N 1.287 121.496 120.200 0.015 0.000 2.113 120 E HA -0.318 4.035 4.350 0.005 0.000 0.210 120 E C 1.704 178.326 176.600 0.036 0.000 1.040 120 E CA 2.692 59.103 56.400 0.019 0.000 0.847 120 E CB -0.561 29.149 29.700 0.017 0.000 0.755 120 E HN 0.813 nan 8.360 nan 0.000 0.459 121 D N -0.541 119.894 120.400 0.059 0.000 2.269 121 D HA -0.124 4.519 4.640 0.005 0.000 0.208 121 D C 1.771 178.157 176.300 0.143 0.000 0.963 121 D CA 1.150 55.216 54.000 0.110 0.000 0.864 121 D CB -0.251 40.623 40.800 0.122 0.000 0.936 121 D HN 0.331 nan 8.370 nan 0.000 0.505 122 A N 1.229 124.110 122.820 0.101 0.000 2.067 122 A HA 0.185 4.508 4.320 0.005 0.000 0.219 122 A C 2.470 180.105 177.584 0.084 0.000 1.158 122 A CA 1.432 53.536 52.037 0.112 0.000 0.661 122 A CB -0.578 18.471 19.000 0.083 0.000 0.801 122 A HN 0.356 nan 8.150 nan 0.000 0.452 123 A N -0.484 122.360 122.820 0.040 0.000 1.978 123 A HA -0.021 4.302 4.320 0.005 0.000 0.220 123 A C 2.137 179.686 177.584 -0.058 0.000 1.170 123 A CA 1.936 53.976 52.037 0.004 0.000 0.636 123 A CB -0.619 18.377 19.000 -0.007 0.000 0.810 123 A HN 0.392 nan 8.150 nan 0.000 0.448 124 V N -2.624 117.214 119.914 -0.127 0.000 2.535 124 V HA -0.012 4.111 4.120 0.005 0.000 0.246 124 V C 1.535 177.269 176.094 -0.601 0.000 1.045 124 V CA 1.428 63.472 62.300 -0.427 0.000 1.058 124 V CB -0.584 30.866 31.823 -0.622 0.000 0.689 124 V HN 0.544 nan 8.190 nan 0.000 0.461 125 F N -0.126 119.851 119.950 0.044 0.000 2.746 125 F HA 0.633 5.163 4.527 0.005 0.000 0.320 125 F C 1.104 176.947 175.800 0.071 0.000 1.097 125 F CA 0.188 58.215 58.000 0.046 0.000 1.195 125 F CB 0.440 39.453 39.000 0.023 0.000 1.056 125 F HN 0.227 nan 8.300 nan 0.000 0.562 126 G N 0.174 109.106 108.800 0.219 0.000 2.707 126 G HA2 0.089 4.052 3.960 0.005 0.000 0.686 126 G HA3 0.089 4.052 3.960 0.005 0.000 0.686 126 G C 0.530 175.578 174.900 0.248 0.000 1.315 126 G CA -0.588 44.677 45.100 0.275 0.000 0.832 126 G HN 0.518 nan 8.290 nan 0.000 0.573 127 G N -0.731 108.322 108.800 0.421 0.000 3.523 127 G HA2 0.393 4.357 3.960 0.005 0.000 0.270 127 G HA3 0.393 4.357 3.960 0.005 0.000 0.270 127 G C 1.058 176.066 174.900 0.180 0.000 1.134 127 G CA 1.322 46.653 45.100 0.384 0.000 0.825 127 G HN 0.875 nan 8.290 nan 0.000 0.534 128 Q N 0.536 120.084 119.800 -0.421 0.000 2.020 128 Q HA -0.147 4.196 4.340 0.005 0.000 0.202 128 Q C 2.371 178.085 176.000 -0.476 0.000 0.982 128 Q CA 1.866 57.026 55.803 -1.072 0.000 0.838 128 Q CB -0.252 27.798 28.738 -1.146 0.000 0.899 128 Q HN 0.373 nan 8.270 nan 0.000 0.423 129 Q N 0.156 119.782 119.800 -0.289 0.000 2.170 129 Q HA -0.067 4.276 4.340 0.005 0.000 0.203 129 Q C 1.621 177.522 176.000 -0.166 0.000 0.976 129 Q CA 1.778 57.440 55.803 -0.235 0.000 0.858 129 Q CB -0.256 28.397 28.738 -0.141 0.000 0.907 129 Q HN 0.532 nan 8.270 nan 0.000 0.433 130 N N -0.502 118.169 118.700 -0.047 0.000 2.069 130 N HA -0.195 4.548 4.740 0.005 0.000 0.191 130 N C 1.619 177.189 175.510 0.102 0.000 1.031 130 N CA 1.640 54.721 53.050 0.052 0.000 0.852 130 N CB -0.230 38.336 38.487 0.132 0.000 1.018 130 N HN 0.296 nan 8.380 nan 0.000 0.423 131 M N 1.839 121.497 119.600 0.097 0.000 2.086 131 M HA -0.112 4.371 4.480 0.005 0.000 0.261 131 M C 1.820 178.057 176.300 -0.104 0.000 1.067 131 M CA 1.606 56.946 55.300 0.067 0.000 1.116 131 M CB -0.079 32.498 32.600 -0.037 0.000 1.348 131 M HN -0.048 nan 8.290 nan 0.000 0.407 132 K N -0.244 119.957 120.400 -0.331 0.000 1.991 132 K HA -0.174 4.149 4.320 0.005 0.000 0.212 132 K C 1.765 178.049 176.600 -0.527 0.000 1.049 132 K CA 1.738 57.598 56.287 -0.712 0.000 0.932 132 K CB -0.455 31.204 32.500 -1.401 0.000 0.717 132 K HN 0.383 nan 8.250 nan 0.000 0.441 133 D N -0.121 120.077 120.400 -0.337 0.000 2.123 133 D HA -0.079 4.564 4.640 0.005 0.000 0.200 133 D C 1.998 178.337 176.300 0.066 0.000 0.976 133 D CA 1.212 55.188 54.000 -0.041 0.000 0.831 133 D CB -0.441 40.354 40.800 -0.008 0.000 0.974 133 D HN 0.345 nan 8.370 nan 0.000 0.469 134 G N 1.289 110.151 108.800 0.103 0.000 2.491 134 G HA2 -0.236 3.727 3.960 0.005 0.000 0.218 134 G HA3 -0.236 3.727 3.960 0.005 0.000 0.218 134 G C 1.828 176.929 174.900 0.336 0.000 1.180 134 G CA 0.487 45.741 45.100 0.256 0.000 0.774 134 G HN 0.238 nan 8.290 nan 0.000 0.562 135 L N -0.176 121.174 121.223 0.212 0.000 2.017 135 L HA -0.140 4.203 4.340 0.005 0.000 0.208 135 L C 3.032 179.937 176.870 0.058 0.000 1.073 135 L CA 1.680 56.570 54.840 0.083 0.000 0.745 135 L CB -0.515 41.507 42.059 -0.061 0.000 0.894 135 L HN 0.322 nan 8.230 nan 0.000 0.432 136 Q N 0.034 119.881 119.800 0.078 0.000 2.124 136 Q HA -0.215 4.128 4.340 0.005 0.000 0.202 136 Q C 1.951 177.984 176.000 0.056 0.000 0.977 136 Q CA 1.529 57.374 55.803 0.071 0.000 0.850 136 Q CB 0.097 28.959 28.738 0.206 0.000 0.901 136 Q HN 0.496 nan 8.270 nan 0.000 0.429 137 N N 0.135 118.892 118.700 0.096 0.000 2.135 137 N HA -0.137 4.606 4.740 0.005 0.000 0.186 137 N C 1.881 177.450 175.510 0.098 0.000 1.027 137 N CA 1.187 54.287 53.050 0.083 0.000 0.849 137 N CB -0.848 37.697 38.487 0.098 0.000 1.002 137 N HN 0.310 nan 8.380 nan 0.000 0.425 138 C N 1.775 121.186 119.300 0.185 0.000 2.432 138 C HA 0.003 4.466 4.460 0.005 0.000 0.277 138 C C 2.606 177.721 174.990 0.208 0.000 1.249 138 C CA 0.763 59.956 59.018 0.292 0.000 1.725 138 C CB -0.781 27.187 27.740 0.379 0.000 2.028 138 C HN 0.308 nan 8.230 nan 0.000 0.477 139 K N 0.783 121.226 120.400 0.072 0.000 2.063 139 K HA -0.132 4.191 4.320 0.005 0.000 0.208 139 K C 2.127 178.707 176.600 -0.033 0.000 1.048 139 K CA 2.022 58.264 56.287 -0.074 0.000 0.928 139 K CB -0.584 31.700 32.500 -0.360 0.000 0.713 139 K HN 0.590 nan 8.250 nan 0.000 0.442 140 A N -0.108 122.693 122.820 -0.031 0.000 1.898 140 A HA -0.066 4.257 4.320 0.005 0.000 0.214 140 A C 2.225 179.777 177.584 -0.055 0.000 1.183 140 A CA 1.900 53.914 52.037 -0.039 0.000 0.622 140 A CB -0.632 18.345 19.000 -0.039 0.000 0.824 140 A HN 0.381 nan 8.150 nan 0.000 0.444 141 T N -1.665 112.826 114.554 -0.106 0.000 2.851 141 T HA -0.010 4.343 4.350 0.005 0.000 0.262 141 T C 1.345 175.787 174.700 -0.430 0.000 1.043 141 T CA 1.444 63.348 62.100 -0.326 0.000 1.140 141 T CB -0.291 68.263 68.868 -0.524 0.000 0.872 141 T HN 0.529 nan 8.240 nan 0.000 0.446 142 Y N 0.623 121.001 120.300 0.129 0.000 2.442 142 Y HA 0.392 4.945 4.550 0.005 0.000 0.250 142 Y C 0.723 176.781 175.900 0.264 0.000 1.113 142 Y CA -0.835 57.379 58.100 0.190 0.000 1.273 142 Y CB 0.031 38.621 38.460 0.217 0.000 1.138 142 Y HN 0.015 nan 8.280 nan 0.000 0.522 143 K N 0.586 121.148 120.400 0.270 0.000 3.257 143 K HA -0.170 4.153 4.320 0.005 0.000 0.270 143 K C -2.861 173.847 176.600 0.179 0.000 0.984 143 K CA 0.126 56.529 56.287 0.194 0.000 0.739 143 K CB -1.330 31.257 32.500 0.145 0.000 1.351 143 K HN 0.274 nan 8.250 nan 0.000 0.463 144 P HA 0.123 nan 4.420 nan 0.000 0.279 144 P C -0.144 177.208 177.300 0.087 0.000 1.252 144 P CA -0.228 62.831 63.100 -0.068 0.000 0.811 144 P CB 0.744 32.510 31.700 0.109 0.000 1.035 145 D N -0.218 120.125 120.400 -0.095 0.000 2.347 145 D HA 0.135 4.778 4.640 0.005 0.000 0.213 145 D C 0.716 176.834 176.300 -0.303 0.000 0.985 145 D CA 1.108 55.072 54.000 -0.060 0.000 0.879 145 D CB 0.165 40.898 40.800 -0.112 0.000 0.919 145 D HN 0.338 nan 8.370 nan 0.000 0.526 146 M N 0.079 119.514 119.600 -0.275 0.000 2.534 146 M HA 0.354 4.837 4.480 0.005 0.000 0.280 146 M C -2.114 174.102 176.300 -0.141 0.000 1.217 146 M CA -0.516 54.508 55.300 -0.460 0.000 0.893 146 M CB 2.316 34.733 32.600 -0.305 0.000 1.730 146 M HN -0.329 nan 8.290 nan 0.000 0.483 147 I N 3.131 123.619 120.570 -0.137 0.000 2.439 147 I HA 0.577 4.750 4.170 0.005 0.000 0.285 147 I C -0.464 175.590 176.117 -0.105 0.000 1.021 147 I CA -0.762 60.556 61.300 0.030 0.000 1.091 147 I CB 2.015 40.120 38.000 0.175 0.000 1.242 147 I HN 0.794 nan 8.210 nan 0.000 0.439 148 A N 7.004 129.792 122.820 -0.054 0.000 2.253 148 A HA 0.654 4.977 4.320 0.005 0.000 0.316 148 A C -0.443 177.141 177.584 -0.000 0.000 1.327 148 A CA -0.419 51.555 52.037 -0.105 0.000 0.917 148 A CB 0.537 19.463 19.000 -0.123 0.000 1.162 148 A HN 0.456 nan 8.150 nan 0.000 0.535 149 V N 3.582 123.479 119.914 -0.028 0.000 2.407 149 V HA 0.530 4.653 4.120 0.005 0.000 0.278 149 V C 0.577 176.723 176.094 0.085 0.000 1.037 149 V CA 0.214 62.555 62.300 0.069 0.000 0.900 149 V CB 0.989 32.787 31.823 -0.041 0.000 0.983 149 V HN 1.091 nan 8.190 nan 0.000 0.459 150 S N 3.228 119.018 115.700 0.150 0.000 2.841 150 S HA 0.898 5.372 4.470 0.005 0.000 0.318 150 S C -0.265 174.428 174.600 0.155 0.000 1.127 150 S CA -0.497 57.763 58.200 0.099 0.000 0.883 150 S CB 2.247 65.485 63.200 0.063 0.000 1.271 150 S HN 0.816 nan 8.310 nan 0.000 0.567 151 T N -1.218 113.408 114.554 0.119 0.000 2.903 151 T HA 0.725 5.078 4.350 0.005 0.000 0.299 151 T C -0.064 174.719 174.700 0.139 0.000 1.093 151 T CA -0.467 61.721 62.100 0.147 0.000 1.002 151 T CB 1.189 70.133 68.868 0.126 0.000 1.127 151 T HN 1.026 nan 8.240 nan 0.000 0.488 152 T N -1.639 112.997 114.554 0.136 0.000 2.912 152 T HA 0.332 4.686 4.350 0.005 0.000 0.280 152 T C 1.912 176.685 174.700 0.121 0.000 0.989 152 T CA -0.236 61.949 62.100 0.141 0.000 0.995 152 T CB 0.449 69.387 68.868 0.116 0.000 1.077 152 T HN 1.102 nan 8.240 nan 0.000 0.531 153 C N 1.298 120.682 119.300 0.141 0.000 2.440 153 C HA 0.010 4.473 4.460 0.005 0.000 0.278 153 C C 2.699 177.822 174.990 0.222 0.000 1.295 153 C CA 0.657 59.811 59.018 0.227 0.000 1.738 153 C CB -1.803 26.123 27.740 0.310 0.000 1.987 153 C HN 0.898 nan 8.230 nan 0.000 0.492 154 M N 2.488 122.167 119.600 0.131 0.000 2.088 154 M HA -0.207 4.276 4.480 0.005 0.000 0.256 154 M C 2.525 178.879 176.300 0.091 0.000 1.071 154 M CA 2.787 58.138 55.300 0.086 0.000 1.097 154 M CB -0.620 32.002 32.600 0.038 0.000 1.315 154 M HN 0.501 nan 8.290 nan 0.000 0.406 155 A N -0.100 122.766 122.820 0.076 0.000 1.930 155 A HA -0.152 4.172 4.320 0.005 0.000 0.217 155 A C 1.855 179.537 177.584 0.164 0.000 1.175 155 A CA 1.620 53.711 52.037 0.089 0.000 0.627 155 A CB -0.621 18.402 19.000 0.039 0.000 0.815 155 A HN 0.619 nan 8.150 nan 0.000 0.443 156 E N -0.130 120.188 120.200 0.197 0.000 2.047 156 E HA -0.095 4.258 4.350 0.005 0.000 0.191 156 E C 2.233 178.981 176.600 0.247 0.000 0.987 156 E CA 1.254 57.804 56.400 0.249 0.000 0.799 156 E CB -0.621 29.235 29.700 0.260 0.000 0.752 156 E HN 0.370 nan 8.360 nan 0.000 0.449 157 V N 2.640 122.696 119.914 0.237 0.000 2.343 157 V HA -0.231 3.892 4.120 0.005 0.000 0.247 157 V C 2.506 178.644 176.094 0.072 0.000 1.051 157 V CA 1.823 64.196 62.300 0.122 0.000 1.036 157 V CB -0.686 31.175 31.823 0.063 0.000 0.654 157 V HN 0.357 nan 8.190 nan 0.000 0.451 158 I N -1.066 119.552 120.570 0.079 0.000 3.111 158 I HA 0.295 4.468 4.170 0.005 0.000 0.272 158 I C 1.418 177.574 176.117 0.065 0.000 1.268 158 I CA 1.010 62.346 61.300 0.060 0.000 1.467 158 I CB -0.566 37.473 38.000 0.065 0.000 1.087 158 I HN 0.398 nan 8.210 nan 0.000 0.467 159 G N 1.941 110.789 108.800 0.080 0.000 2.182 159 G HA2 -0.232 3.731 3.960 0.005 0.000 0.248 159 G HA3 -0.232 3.731 3.960 0.005 0.000 0.248 159 G C -0.551 174.354 174.900 0.009 0.000 1.042 159 G CA 0.165 45.295 45.100 0.049 0.000 0.775 159 G HN 0.518 nan 8.290 nan 0.000 0.501 160 D N 0.789 121.201 120.400 0.019 0.000 2.401 160 D HA 0.310 4.954 4.640 0.005 0.000 0.254 160 D C 0.464 176.511 176.300 -0.422 0.000 1.192 160 D CA 0.100 53.971 54.000 -0.214 0.000 0.885 160 D CB 0.916 41.727 40.800 0.019 0.000 1.147 160 D HN 0.233 nan 8.370 nan 0.000 0.478 161 D N 3.409 123.393 120.400 -0.693 0.000 2.367 161 D HA -0.013 4.630 4.640 0.005 0.000 0.255 161 D C 1.290 177.145 176.300 -0.742 0.000 1.300 161 D CA -0.081 53.624 54.000 -0.492 0.000 0.959 161 D CB 0.314 40.932 40.800 -0.304 0.000 1.064 161 D HN 0.362 nan 8.370 nan 0.000 0.509 162 L N 3.387 124.305 121.223 -0.509 0.000 2.042 162 L HA -0.237 4.106 4.340 0.005 0.000 0.210 162 L C 2.119 178.529 176.870 -0.766 0.000 1.076 162 L CA 1.010 55.453 54.840 -0.662 0.000 0.749 162 L CB -0.440 41.196 42.059 -0.705 0.000 0.893 162 L HN 0.406 nan 8.230 nan 0.000 0.432 163 N N 0.261 118.464 118.700 -0.828 0.000 2.043 163 N HA -0.199 4.545 4.740 0.005 0.000 0.193 163 N C 1.766 177.077 175.510 -0.332 0.000 1.037 163 N CA 1.942 54.523 53.050 -0.781 0.000 0.851 163 N CB -0.133 38.149 38.487 -0.342 0.000 1.027 163 N HN 0.286 nan 8.380 nan 0.000 0.422 164 A N -0.325 122.389 122.820 -0.176 0.000 1.877 164 A HA -0.054 4.269 4.320 0.005 0.000 0.216 164 A C 2.036 179.688 177.584 0.113 0.000 1.186 164 A CA 1.159 53.194 52.037 -0.002 0.000 0.620 164 A CB -1.089 17.951 19.000 0.066 0.000 0.822 164 A HN 0.352 nan 8.150 nan 0.000 0.443 165 F N 0.057 119.892 119.950 -0.192 0.000 2.154 165 F HA -0.148 4.383 4.527 0.005 0.000 0.301 165 F C 2.136 177.810 175.800 -0.210 0.000 1.087 165 F CA 0.683 58.564 58.000 -0.198 0.000 1.274 165 F CB -0.735 38.108 39.000 -0.263 0.000 1.009 165 F HN 0.151 nan 8.300 nan 0.000 0.485 166 I N -0.637 119.895 120.570 -0.063 0.000 2.333 166 I HA -0.235 3.938 4.170 0.005 0.000 0.246 166 I C 2.033 178.125 176.117 -0.042 0.000 1.106 166 I CA 0.629 61.867 61.300 -0.104 0.000 1.411 166 I CB -0.445 37.445 38.000 -0.184 0.000 1.082 166 I HN 0.007 nan 8.210 nan 0.000 0.420 167 N N 1.467 120.143 118.700 -0.039 0.000 2.069 167 N HA -0.196 4.547 4.740 0.005 0.000 0.191 167 N C 1.463 176.983 175.510 0.016 0.000 1.031 167 N CA 1.654 54.703 53.050 -0.001 0.000 0.852 167 N CB -0.762 37.722 38.487 -0.004 0.000 1.018 167 N HN 0.466 nan 8.380 nan 0.000 0.423 168 N N 0.051 118.759 118.700 0.012 0.000 2.188 168 N HA -0.032 4.711 4.740 0.005 0.000 0.184 168 N C 1.601 177.131 175.510 0.034 0.000 1.018 168 N CA 0.946 54.005 53.050 0.014 0.000 0.858 168 N CB -0.041 38.436 38.487 -0.018 0.000 0.989 168 N HN 0.092 nan 8.380 nan 0.000 0.426 169 S N 1.005 116.704 115.700 -0.001 0.000 2.370 169 S HA -0.109 4.364 4.470 0.005 0.000 0.226 169 S C 1.695 176.385 174.600 0.151 0.000 1.033 169 S CA 1.170 59.392 58.200 0.037 0.000 1.011 169 S CB -0.074 63.095 63.200 -0.052 0.000 0.852 169 S HN 0.318 nan 8.310 nan 0.000 0.457 170 K N 1.005 121.457 120.400 0.087 0.000 2.062 170 K HA 0.025 4.348 4.320 0.005 0.000 0.205 170 K C 2.263 178.906 176.600 0.073 0.000 1.051 170 K CA 0.748 57.085 56.287 0.083 0.000 0.941 170 K CB -0.111 32.431 32.500 0.070 0.000 0.719 170 K HN 0.170 nan 8.250 nan 0.000 0.440 171 K N 1.365 121.803 120.400 0.064 0.000 2.032 171 K HA -0.207 4.116 4.320 0.005 0.000 0.209 171 K C 1.599 178.234 176.600 0.058 0.000 1.048 171 K CA 1.698 58.015 56.287 0.050 0.000 0.927 171 K CB 0.095 32.620 32.500 0.041 0.000 0.712 171 K HN -0.038 nan 8.250 nan 0.000 0.441 172 E N -1.158 119.109 120.200 0.112 0.000 2.482 172 E HA 0.020 4.373 4.350 0.005 0.000 0.196 172 E C 0.702 177.299 176.600 -0.006 0.000 1.047 172 E CA 0.758 57.230 56.400 0.119 0.000 0.869 172 E CB 0.400 30.299 29.700 0.332 0.000 0.836 172 E HN 0.588 nan 8.360 nan 0.000 0.520 173 G N -0.603 108.209 108.800 0.020 0.000 2.143 173 G HA2 -0.323 3.640 3.960 0.005 0.000 0.249 173 G HA3 -0.323 3.640 3.960 0.005 0.000 0.249 173 G C 0.706 175.530 174.900 -0.127 0.000 0.981 173 G CA 0.279 45.336 45.100 -0.071 0.000 0.665 173 G HN 0.330 nan 8.290 nan 0.000 0.528 174 F N 0.622 120.548 119.950 -0.040 0.000 2.234 174 F HA 0.259 4.789 4.527 0.005 0.000 0.299 174 F C 1.797 177.551 175.800 -0.076 0.000 1.087 174 F CA 1.687 59.656 58.000 -0.050 0.000 1.340 174 F CB 0.032 39.005 39.000 -0.044 0.000 1.031 174 F HN 0.463 nan 8.300 nan 0.000 0.500 175 I N -3.938 116.691 120.570 0.098 0.000 2.865 175 I HA 0.509 4.682 4.170 0.005 0.000 0.302 175 I C -2.892 173.235 176.117 0.016 0.000 1.140 175 I CA -2.838 58.448 61.300 -0.022 0.000 1.021 175 I CB 1.627 39.580 38.000 -0.077 0.000 1.233 175 I HN -0.408 nan 8.210 nan 0.000 0.427 176 P HA 0.051 nan 4.420 nan 0.000 0.269 176 P C -0.009 177.364 177.300 0.122 0.000 1.209 176 P CA 0.000 63.138 63.100 0.064 0.000 0.776 176 P CB 0.665 32.413 31.700 0.079 0.000 0.876 177 D N 2.185 122.638 120.400 0.089 0.000 2.219 177 D HA -0.146 4.497 4.640 0.005 0.000 0.205 177 D C 1.139 177.502 176.300 0.105 0.000 0.970 177 D CA 0.889 54.942 54.000 0.088 0.000 0.851 177 D CB 0.331 41.163 40.800 0.052 0.000 0.943 177 D HN 0.483 nan 8.370 nan 0.000 0.488 178 E N 0.166 120.433 120.200 0.111 0.000 2.489 178 E HA -0.097 4.256 4.350 0.005 0.000 0.193 178 E C 0.317 177.007 176.600 0.149 0.000 1.057 178 E CA -0.431 56.034 56.400 0.107 0.000 0.866 178 E CB -0.921 28.826 29.700 0.079 0.000 0.916 178 E HN 0.179 nan 8.360 nan 0.000 0.500 179 F N 3.811 123.786 119.950 0.041 0.000 2.506 179 F HA 0.261 4.791 4.527 0.005 0.000 0.371 179 F C -2.184 173.623 175.800 0.012 0.000 1.078 179 F CA -2.734 55.282 58.000 0.025 0.000 1.195 179 F CB 0.740 39.745 39.000 0.008 0.000 1.099 179 F HN -0.200 nan 8.300 nan 0.000 0.548 180 P HA 0.125 nan 4.420 nan 0.000 0.276 180 P C -0.975 175.890 177.300 -0.726 0.000 1.264 180 P CA 0.059 62.798 63.100 -0.602 0.000 0.769 180 P CB 0.972 32.376 31.700 -0.492 0.000 0.840 181 V N 6.191 125.725 119.914 -0.633 0.000 2.384 181 V HA 0.225 4.348 4.120 0.005 0.000 0.257 181 V C -2.043 173.747 176.094 -0.508 0.000 0.969 181 V CA -1.707 60.351 62.300 -0.403 0.000 0.910 181 V CB 0.957 32.726 31.823 -0.091 0.000 1.150 181 V HN 0.490 nan 8.190 nan 0.000 0.481 182 P HA 0.364 nan 4.420 nan 0.000 0.271 182 P C -0.807 176.367 177.300 -0.210 0.000 1.218 182 P CA 0.120 62.873 63.100 -0.580 0.000 0.780 182 P CB 1.066 32.342 31.700 -0.707 0.000 0.901 183 F N -0.713 119.089 119.950 -0.246 0.000 2.650 183 F HA 0.895 5.425 4.527 0.005 0.000 0.320 183 F C -1.538 174.158 175.800 -0.173 0.000 1.091 183 F CA -1.646 56.232 58.000 -0.204 0.000 0.962 183 F CB 1.244 40.123 39.000 -0.201 0.000 1.363 183 F HN 0.515 nan 8.300 nan 0.000 0.482 184 A N 0.657 123.461 122.820 -0.027 0.000 2.540 184 A HA 0.464 4.787 4.320 0.005 0.000 0.297 184 A C -1.884 175.695 177.584 -0.009 0.000 1.056 184 A CA -0.690 51.306 52.037 -0.069 0.000 0.700 184 A CB 0.679 19.613 19.000 -0.111 0.000 1.280 184 A HN 0.925 nan 8.150 nan 0.000 0.398 185 H N 2.088 121.205 119.070 0.079 0.000 2.819 185 H HA 0.350 4.909 4.556 0.005 0.000 0.303 185 H C 0.135 175.464 175.328 0.002 0.000 1.058 185 H CA 1.447 57.527 56.048 0.054 0.000 1.471 185 H CB 0.956 30.746 29.762 0.046 0.000 1.480 185 H HN 0.679 nan 8.280 nan 0.000 0.517 186 T N 1.538 116.136 114.554 0.072 0.000 3.410 186 T HA 0.249 4.602 4.350 0.005 0.000 0.328 186 T C -2.987 171.669 174.700 -0.073 0.000 1.567 186 T CA -2.072 60.030 62.100 0.003 0.000 1.626 186 T CB 0.780 69.653 68.868 0.009 0.000 0.939 186 T HN 0.223 nan 8.240 nan 0.000 0.656 187 P HA 0.204 nan 4.420 nan 0.000 0.276 187 P C 1.204 178.198 177.300 -0.510 0.000 1.243 187 P CA -0.253 62.523 63.100 -0.541 0.000 0.768 187 P CB 1.137 32.251 31.700 -0.977 0.000 0.856 188 S N 2.746 118.236 115.700 -0.350 0.000 2.447 188 S HA -0.171 4.302 4.470 0.005 0.000 0.233 188 S C 1.214 175.761 174.600 -0.088 0.000 1.006 188 S CA 0.774 58.903 58.200 -0.119 0.000 0.957 188 S CB -1.257 61.967 63.200 0.041 0.000 0.773 188 S HN 0.507 nan 8.310 nan 0.000 0.507 189 F N 0.994 120.964 119.950 0.033 0.000 2.731 189 F HA 0.627 5.157 4.527 0.005 0.000 0.304 189 F C -0.113 175.696 175.800 0.014 0.000 1.133 189 F CA -1.087 56.923 58.000 0.017 0.000 1.380 189 F CB -0.493 38.518 39.000 0.018 0.000 1.079 189 F HN -0.081 nan 8.300 nan 0.000 0.550 190 V N 1.236 121.083 119.914 -0.112 0.000 2.483 190 V HA 0.750 4.873 4.120 0.005 0.000 0.297 190 V C 0.713 176.779 176.094 -0.047 0.000 1.027 190 V CA -0.517 61.764 62.300 -0.033 0.000 0.855 190 V CB 0.562 32.339 31.823 -0.077 0.000 0.995 190 V HN 0.673 nan 8.190 nan 0.000 0.424 191 G N 5.132 113.921 108.800 -0.017 0.000 2.583 191 G HA2 -0.156 3.807 3.960 0.005 0.000 0.292 191 G HA3 -0.156 3.807 3.960 0.005 0.000 0.292 191 G C 0.185 175.039 174.900 -0.076 0.000 1.203 191 G CA 0.705 45.780 45.100 -0.042 0.000 0.987 191 G HN 1.872 nan 8.290 nan 0.000 0.554 192 S N -2.069 113.563 115.700 -0.114 0.000 2.776 192 S HA 0.613 5.086 4.470 0.005 0.000 0.292 192 S C 1.190 175.685 174.600 -0.175 0.000 1.187 192 S CA 0.703 58.822 58.200 -0.135 0.000 0.834 192 S CB 0.909 63.984 63.200 -0.207 0.000 1.199 192 S HN 1.890 nan 8.310 nan 0.000 0.514 193 H N 0.819 119.784 119.070 -0.176 0.000 2.394 193 H HA -0.106 4.453 4.556 0.005 0.000 0.297 193 H C 2.072 177.262 175.328 -0.229 0.000 1.113 193 H CA 2.290 58.217 56.048 -0.201 0.000 1.277 193 H CB -1.392 28.186 29.762 -0.306 0.000 1.370 193 H HN 0.631 nan 8.280 nan 0.000 0.506 194 V N -0.114 119.231 119.914 -0.948 0.000 2.626 194 V HA -0.148 3.976 4.120 0.005 0.000 0.252 194 V C 2.246 178.241 176.094 -0.166 0.000 1.067 194 V CA 1.832 63.694 62.300 -0.730 0.000 1.081 194 V CB -1.155 29.989 31.823 -1.132 0.000 0.686 194 V HN 0.407 nan 8.190 nan 0.000 0.468 195 T N 1.200 115.682 114.554 -0.119 0.000 2.821 195 T HA 0.032 4.385 4.350 0.005 0.000 0.267 195 T C 1.978 176.736 174.700 0.096 0.000 1.046 195 T CA 1.513 63.630 62.100 0.029 0.000 1.139 195 T CB -0.791 68.068 68.868 -0.014 0.000 0.871 195 T HN 0.674 nan 8.240 nan 0.000 0.454 196 G N -0.155 108.691 108.800 0.077 0.000 2.422 196 G HA2 -0.200 3.764 3.960 0.005 0.000 0.218 196 G HA3 -0.200 3.764 3.960 0.005 0.000 0.218 196 G C 1.314 176.328 174.900 0.189 0.000 1.146 196 G CA 0.364 45.525 45.100 0.101 0.000 0.769 196 G HN 0.553 nan 8.290 nan 0.000 0.547 197 W N 1.131 122.512 121.300 0.135 0.000 2.354 197 W HA -0.104 4.559 4.660 0.005 0.000 0.315 197 W C 2.305 178.963 176.519 0.231 0.000 1.206 197 W CA 1.621 59.103 57.345 0.228 0.000 1.290 197 W CB -0.039 29.611 29.460 0.318 0.000 1.152 197 W HN 0.245 nan 8.180 nan 0.000 0.489 198 D N -0.055 120.733 120.400 0.648 0.000 2.106 198 D HA -0.263 4.381 4.640 0.005 0.000 0.191 198 D C 1.793 178.249 176.300 0.260 0.000 0.997 198 D CA 1.959 56.247 54.000 0.480 0.000 0.834 198 D CB -0.616 40.388 40.800 0.339 0.000 0.956 198 D HN 0.042 nan 8.370 nan 0.000 0.448 199 N N -0.300 118.493 118.700 0.155 0.000 2.069 199 N HA -0.179 4.564 4.740 0.005 0.000 0.191 199 N C 1.788 177.283 175.510 -0.024 0.000 1.031 199 N CA 1.055 54.134 53.050 0.048 0.000 0.852 199 N CB -0.501 38.007 38.487 0.035 0.000 1.018 199 N HN 0.283 nan 8.380 nan 0.000 0.423 200 M N -0.095 119.486 119.600 -0.031 0.000 2.117 200 M HA -0.067 4.417 4.480 0.005 0.000 0.262 200 M C 1.845 178.038 176.300 -0.178 0.000 1.065 200 M CA 1.223 56.444 55.300 -0.132 0.000 1.114 200 M CB -0.555 31.950 32.600 -0.158 0.000 1.361 200 M HN 0.121 nan 8.290 nan 0.000 0.408 201 F N 0.539 120.333 119.950 -0.260 0.000 2.102 201 F HA -0.173 4.357 4.527 0.005 0.000 0.298 201 F C 2.364 178.090 175.800 -0.123 0.000 1.105 201 F CA 2.134 60.013 58.000 -0.202 0.000 1.239 201 F CB -0.523 38.388 39.000 -0.150 0.000 0.991 201 F HN 0.264 nan 8.300 nan 0.000 0.474 202 E N 0.276 120.457 120.200 -0.032 0.000 2.085 202 E HA -0.187 4.166 4.350 0.005 0.000 0.194 202 E C 2.431 178.742 176.600 -0.481 0.000 0.994 202 E CA 1.288 57.543 56.400 -0.243 0.000 0.801 202 E CB -0.776 28.843 29.700 -0.136 0.000 0.743 202 E HN 0.526 nan 8.360 nan 0.000 0.453 203 G N 1.271 109.830 108.800 -0.400 0.000 2.440 203 G HA2 -0.234 3.729 3.960 0.005 0.000 0.218 203 G HA3 -0.234 3.729 3.960 0.005 0.000 0.218 203 G C 1.699 176.318 174.900 -0.467 0.000 1.154 203 G CA 0.906 45.710 45.100 -0.492 0.000 0.767 203 G HN 0.265 nan 8.290 nan 0.000 0.552 204 I N 1.151 121.452 120.570 -0.448 0.000 2.353 204 I HA -0.050 4.124 4.170 0.005 0.000 0.248 204 I C 3.245 179.241 176.117 -0.202 0.000 1.119 204 I CA 0.712 61.777 61.300 -0.392 0.000 1.417 204 I CB -0.180 37.451 38.000 -0.614 0.000 1.078 204 I HN 0.230 nan 8.210 nan 0.000 0.421 205 A N 1.181 123.782 122.820 -0.367 0.000 1.865 205 A HA -0.217 4.106 4.320 0.005 0.000 0.217 205 A C 2.423 180.026 177.584 0.031 0.000 1.191 205 A CA 1.542 53.530 52.037 -0.081 0.000 0.623 205 A CB -0.642 18.239 19.000 -0.198 0.000 0.826 205 A HN 0.269 nan 8.150 nan 0.000 0.444 206 R N -2.138 118.068 120.500 -0.490 0.000 2.096 206 R HA -0.225 4.118 4.340 0.005 0.000 0.240 206 R C 2.168 178.396 176.300 -0.120 0.000 1.139 206 R CA 1.985 57.824 56.100 -0.435 0.000 0.952 206 R CB -0.700 29.220 30.300 -0.632 0.000 0.854 206 R HN 0.726 nan 8.270 nan 0.000 0.436 207 Y N 0.216 120.338 120.300 -0.297 0.000 2.128 207 Y HA -0.229 4.324 4.550 0.005 0.000 0.284 207 Y C 1.592 177.288 175.900 -0.340 0.000 1.154 207 Y CA 1.688 59.565 58.100 -0.371 0.000 1.149 207 Y CB -0.178 37.936 38.460 -0.576 0.000 0.976 207 Y HN -0.076 nan 8.280 nan 0.000 0.505 208 F N -1.506 118.490 119.950 0.077 0.000 2.797 208 F HA 0.086 4.616 4.527 0.005 0.000 0.302 208 F C 1.756 177.570 175.800 0.022 0.000 1.130 208 F CA 0.975 59.000 58.000 0.042 0.000 1.387 208 F CB 0.206 39.256 39.000 0.084 0.000 1.107 208 F HN -0.042 nan 8.300 nan 0.000 0.577 209 T N -1.550 113.139 114.554 0.225 0.000 3.098 209 T HA 0.056 4.409 4.350 0.005 0.000 0.256 209 T C 1.585 176.420 174.700 0.224 0.000 0.921 209 T CA -0.057 62.191 62.100 0.245 0.000 0.916 209 T CB -0.262 68.879 68.868 0.455 0.000 1.246 209 T HN 0.020 nan 8.240 nan 0.000 0.511 210 L N 2.261 123.635 121.223 0.253 0.000 2.021 210 L HA -0.006 4.337 4.340 0.005 0.000 0.215 210 L C 1.088 178.019 176.870 0.102 0.000 1.074 210 L CA 1.939 56.919 54.840 0.235 0.000 0.760 210 L CB -0.260 41.892 42.059 0.155 0.000 0.889 210 L HN 0.065 nan 8.230 nan 0.000 0.433 211 K N -1.360 119.058 120.400 0.029 0.000 2.814 211 K HA 0.292 4.616 4.320 0.005 0.000 0.213 211 K C 0.429 177.024 176.600 -0.008 0.000 1.113 211 K CA 0.253 56.539 56.287 -0.001 0.000 1.145 211 K CB 0.365 32.843 32.500 -0.037 0.000 0.948 211 K HN 0.152 nan 8.250 nan 0.000 0.464 212 S N 0.234 115.939 115.700 0.009 0.000 3.009 212 S HA 0.163 4.637 4.470 0.005 0.000 0.254 212 S C 1.058 175.652 174.600 -0.009 0.000 1.004 212 S CA -0.389 57.809 58.200 -0.004 0.000 1.119 212 S CB 0.241 63.439 63.200 -0.004 0.000 1.075 212 S HN 0.180 nan 8.310 nan 0.000 0.618 213 M N 2.038 121.638 119.600 0.000 0.000 2.349 213 M HA -0.009 4.475 4.480 0.005 0.000 0.266 213 M C 1.691 177.981 176.300 -0.018 0.000 1.076 213 M CA 1.307 56.600 55.300 -0.012 0.000 1.126 213 M CB -1.390 31.213 32.600 0.005 0.000 1.392 213 M HN 0.439 nan 8.290 nan 0.000 0.440 214 D N -0.299 120.094 120.400 -0.011 0.000 2.265 214 D HA -0.228 4.415 4.640 0.005 0.000 0.208 214 D C 1.441 177.731 176.300 -0.016 0.000 0.977 214 D CA 1.298 55.291 54.000 -0.011 0.000 0.871 214 D CB -0.424 40.372 40.800 -0.008 0.000 0.925 214 D HN 0.281 nan 8.370 nan 0.000 0.485 215 D N -0.339 120.048 120.400 -0.021 0.000 2.277 215 D HA -0.060 4.583 4.640 0.005 0.000 0.208 215 D C 0.070 176.351 176.300 -0.032 0.000 0.962 215 D CA 0.574 54.559 54.000 -0.025 0.000 0.865 215 D CB 0.131 40.914 40.800 -0.027 0.000 0.939 215 D HN -0.025 nan 8.370 nan 0.000 0.510 216 K N 0.126 120.502 120.400 -0.040 0.000 2.144 216 K HA 0.405 4.729 4.320 0.005 0.000 0.270 216 K C -0.634 175.947 176.600 -0.031 0.000 1.005 216 K CA -0.723 55.533 56.287 -0.052 0.000 0.932 216 K CB 2.279 34.726 32.500 -0.088 0.000 1.021 216 K HN -0.202 nan 8.250 nan 0.000 0.462 217 V N 2.323 122.221 119.914 -0.026 0.000 2.525 217 V HA 0.114 4.237 4.120 0.005 0.000 0.299 217 V C -0.218 175.880 176.094 0.005 0.000 1.034 217 V CA -1.135 61.160 62.300 -0.008 0.000 0.863 217 V CB 2.053 33.869 31.823 -0.012 0.000 0.999 217 V HN 0.456 nan 8.190 nan 0.000 0.423 218 V N 4.833 124.769 119.914 0.035 0.000 2.540 218 V HA 0.378 4.501 4.120 0.005 0.000 0.297 218 V C 1.493 177.589 176.094 0.004 0.000 1.024 218 V CA 1.733 64.071 62.300 0.063 0.000 1.105 218 V CB 0.287 32.173 31.823 0.105 0.000 0.938 218 V HN 1.357 nan 8.190 nan 0.000 0.482 219 G N 4.017 112.801 108.800 -0.025 0.000 2.176 219 G HA2 -0.297 3.666 3.960 0.005 0.000 0.253 219 G HA3 -0.297 3.666 3.960 0.005 0.000 0.253 219 G C 1.010 175.891 174.900 -0.032 0.000 0.979 219 G CA 0.756 45.830 45.100 -0.044 0.000 0.641 219 G HN 1.080 nan 8.290 nan 0.000 0.530 220 S N 0.855 116.539 115.700 -0.027 0.000 2.428 220 S HA -0.091 4.382 4.470 0.005 0.000 0.230 220 S C 1.825 176.407 174.600 -0.031 0.000 1.014 220 S CA 1.565 59.749 58.200 -0.027 0.000 0.957 220 S CB -0.275 62.909 63.200 -0.026 0.000 0.784 220 S HN 1.057 nan 8.310 nan 0.000 0.499 221 N N 1.178 119.856 118.700 -0.037 0.000 2.336 221 N HA 0.069 4.812 4.740 0.005 0.000 0.189 221 N C 0.135 175.625 175.510 -0.034 0.000 1.113 221 N CA 0.170 53.197 53.050 -0.038 0.000 0.858 221 N CB -0.572 37.887 38.487 -0.048 0.000 0.970 221 N HN 0.480 nan 8.380 nan 0.000 0.471 222 K N -1.009 119.372 120.400 -0.032 0.000 3.209 222 K HA -0.212 4.111 4.320 0.005 0.000 0.289 222 K C -0.685 175.903 176.600 -0.019 0.000 1.191 222 K CA 0.893 57.164 56.287 -0.027 0.000 0.851 222 K CB -1.417 31.070 32.500 -0.021 0.000 1.242 222 K HN 0.444 nan 8.250 nan 0.000 0.480 223 K N 0.386 120.775 120.400 -0.019 0.000 2.185 223 K HA 0.588 4.911 4.320 0.005 0.000 0.240 223 K C 0.081 176.690 176.600 0.014 0.000 0.983 223 K CA -0.824 55.467 56.287 0.005 0.000 0.873 223 K CB 1.343 33.840 32.500 -0.005 0.000 1.118 223 K HN 0.005 nan 8.250 nan 0.000 0.441 224 I N 2.531 123.139 120.570 0.064 0.000 2.362 224 I HA 0.178 4.352 4.170 0.005 0.000 0.289 224 I C -0.552 175.654 176.117 0.148 0.000 0.994 224 I CA -1.012 60.330 61.300 0.069 0.000 1.158 224 I CB 1.382 39.408 38.000 0.044 0.000 1.315 224 I HN 0.449 nan 8.210 nan 0.000 0.451 225 N N 7.101 125.903 118.700 0.171 0.000 2.513 225 N HA 0.313 5.057 4.740 0.005 0.000 0.268 225 N C -0.611 175.044 175.510 0.241 0.000 1.180 225 N CA 0.012 53.216 53.050 0.256 0.000 0.948 225 N CB 1.324 40.045 38.487 0.391 0.000 1.083 225 N HN 0.361 nan 8.380 nan 0.000 0.455 226 I N 2.295 123.015 120.570 0.250 0.000 2.439 226 I HA 0.219 4.392 4.170 0.005 0.000 0.285 226 I C -0.441 175.778 176.117 0.171 0.000 1.021 226 I CA -0.697 60.723 61.300 0.200 0.000 1.091 226 I CB 1.387 39.504 38.000 0.196 0.000 1.242 226 I HN 0.032 nan 8.210 nan 0.000 0.439 227 V N 9.299 129.264 119.914 0.085 0.000 2.333 227 V HA 0.278 4.401 4.120 0.005 0.000 0.274 227 V C -1.293 174.741 176.094 -0.099 0.000 1.028 227 V CA -1.012 61.264 62.300 -0.041 0.000 0.851 227 V CB 1.546 33.236 31.823 -0.221 0.000 1.000 227 V HN 0.555 nan 8.190 nan 0.000 0.456 228 P HA 0.113 nan 4.420 nan 0.000 0.221 228 P C 0.808 177.854 177.300 -0.423 0.000 1.155 228 P CA 1.472 64.485 63.100 -0.145 0.000 0.812 228 P CB 0.480 32.245 31.700 0.108 0.000 0.801 229 G N 0.402 108.654 108.800 -0.913 0.000 2.725 229 G HA2 -0.259 3.704 3.960 0.005 0.000 0.220 229 G HA3 -0.259 3.704 3.960 0.005 0.000 0.220 229 G C -0.878 173.147 174.900 -1.459 0.000 1.357 229 G CA -0.478 43.761 45.100 -1.436 0.000 0.866 229 G HN 0.277 nan 8.290 nan 0.000 0.548 230 F N 1.633 120.926 119.950 -1.095 0.000 2.538 230 F HA 0.493 5.023 4.527 0.005 0.000 0.382 230 F C 0.519 176.139 175.800 -0.300 0.000 1.069 230 F CA 0.854 58.467 58.000 -0.645 0.000 1.138 230 F CB 0.614 39.383 39.000 -0.385 0.000 1.068 230 F HN 0.663 nan 8.300 nan 0.000 0.556 231 E N 3.600 123.524 120.200 -0.460 0.000 2.281 231 E HA 0.243 4.596 4.350 0.005 0.000 0.266 231 E C -0.153 176.322 176.600 -0.209 0.000 0.893 231 E CA -0.393 55.819 56.400 -0.313 0.000 0.798 231 E CB 1.191 30.581 29.700 -0.516 0.000 1.245 231 E HN 0.496 nan 8.360 nan 0.000 0.410 232 T N 0.894 115.322 114.554 -0.210 0.000 3.085 232 T HA 0.271 4.624 4.350 0.005 0.000 0.264 232 T C -0.153 174.570 174.700 0.038 0.000 1.019 232 T CA -0.077 61.973 62.100 -0.083 0.000 0.910 232 T CB -0.278 68.263 68.868 -0.545 0.000 1.059 232 T HN 0.250 nan 8.240 nan 0.000 0.542 233 Y N 1.610 121.994 120.300 0.141 0.000 2.342 233 Y HA 0.521 5.074 4.550 0.005 0.000 0.338 233 Y C 1.286 177.290 175.900 0.173 0.000 0.965 233 Y CA -1.902 56.290 58.100 0.153 0.000 1.159 233 Y CB 1.170 39.636 38.460 0.010 0.000 1.157 233 Y HN -0.048 nan 8.280 nan 0.000 0.486 234 L N 1.973 123.486 121.223 0.483 0.000 2.079 234 L HA -0.153 4.190 4.340 0.005 0.000 0.210 234 L C 2.226 179.283 176.870 0.311 0.000 1.081 234 L CA 1.618 56.736 54.840 0.463 0.000 0.752 234 L CB -0.636 41.645 42.059 0.371 0.000 0.896 234 L HN 0.917 nan 8.230 nan 0.000 0.433 235 G N -0.222 108.696 108.800 0.197 0.000 2.470 235 G HA2 -0.221 3.742 3.960 0.005 0.000 0.220 235 G HA3 -0.221 3.742 3.960 0.005 0.000 0.220 235 G C 1.380 176.288 174.900 0.012 0.000 1.121 235 G CA 0.442 45.592 45.100 0.084 0.000 0.766 235 G HN 0.327 nan 8.290 nan 0.000 0.553 236 N N 0.454 119.129 118.700 -0.040 0.000 2.171 236 N HA -0.026 4.717 4.740 0.005 0.000 0.184 236 N C 1.779 177.168 175.510 -0.203 0.000 1.021 236 N CA 0.606 53.543 53.050 -0.188 0.000 0.854 236 N CB -0.446 37.870 38.487 -0.285 0.000 0.994 236 N HN 0.317 nan 8.380 nan 0.000 0.426 237 F N 1.596 121.551 119.950 0.008 0.000 2.102 237 F HA -0.037 4.493 4.527 0.005 0.000 0.298 237 F C 2.378 178.171 175.800 -0.012 0.000 1.105 237 F CA 1.079 59.077 58.000 -0.004 0.000 1.239 237 F CB -0.366 38.642 39.000 0.013 0.000 0.991 237 F HN -0.031 nan 8.300 nan 0.000 0.474 238 R N -0.319 120.297 120.500 0.193 0.000 2.092 238 R HA -0.084 4.259 4.340 0.005 0.000 0.231 238 R C 2.307 178.627 176.300 0.033 0.000 1.119 238 R CA 1.174 57.338 56.100 0.107 0.000 0.970 238 R CB -0.975 29.384 30.300 0.099 0.000 0.864 238 R HN 0.241 nan 8.270 nan 0.000 0.440 239 V N 1.531 121.440 119.914 -0.008 0.000 2.427 239 V HA -0.188 3.935 4.120 0.005 0.000 0.248 239 V C 2.071 178.117 176.094 -0.081 0.000 1.051 239 V CA 1.453 63.721 62.300 -0.053 0.000 1.048 239 V CB -0.200 31.566 31.823 -0.095 0.000 0.666 239 V HN 0.191 nan 8.190 nan 0.000 0.456 240 I N 0.049 120.560 120.570 -0.099 0.000 2.252 240 I HA -0.178 3.995 4.170 0.005 0.000 0.245 240 I C 2.470 178.484 176.117 -0.173 0.000 1.102 240 I CA 1.666 62.891 61.300 -0.126 0.000 1.385 240 I CB -1.285 36.642 38.000 -0.122 0.000 1.064 240 I HN 0.379 nan 8.210 nan 0.000 0.414 241 K N 0.053 120.358 120.400 -0.158 0.000 2.057 241 K HA -0.161 4.162 4.320 0.005 0.000 0.206 241 K C 2.280 178.795 176.600 -0.141 0.000 1.050 241 K CA 0.765 56.898 56.287 -0.257 0.000 0.935 241 K CB -0.149 32.367 32.500 0.026 0.000 0.715 241 K HN 0.151 nan 8.250 nan 0.000 0.439 242 R N 1.361 121.833 120.500 -0.047 0.000 2.073 242 R HA -0.066 4.277 4.340 0.005 0.000 0.234 242 R C 2.154 178.444 176.300 -0.016 0.000 1.134 242 R CA 1.549 57.644 56.100 -0.008 0.000 0.952 242 R CB -0.261 30.041 30.300 0.004 0.000 0.850 242 R HN 0.234 nan 8.270 nan 0.000 0.433 243 M N 0.417 119.997 119.600 -0.033 0.000 2.086 243 M HA -0.183 4.300 4.480 0.005 0.000 0.261 243 M C 2.401 178.693 176.300 -0.014 0.000 1.067 243 M CA 1.578 56.875 55.300 -0.005 0.000 1.116 243 M CB -0.279 32.324 32.600 0.005 0.000 1.348 243 M HN 0.139 nan 8.290 nan 0.000 0.407 244 L N -0.976 120.195 121.223 -0.088 0.000 2.093 244 L HA -0.171 4.172 4.340 0.005 0.000 0.208 244 L C 2.570 179.431 176.870 -0.015 0.000 1.085 244 L CA 0.883 55.655 54.840 -0.114 0.000 0.755 244 L CB -0.562 41.272 42.059 -0.375 0.000 0.904 244 L HN 0.258 nan 8.230 nan 0.000 0.435 245 S N -0.395 115.309 115.700 0.008 0.000 2.368 245 S HA -0.184 4.289 4.470 0.005 0.000 0.224 245 S C 1.819 176.456 174.600 0.062 0.000 1.029 245 S CA 1.150 59.409 58.200 0.099 0.000 0.988 245 S CB -0.124 63.146 63.200 0.115 0.000 0.838 245 S HN 0.423 nan 8.310 nan 0.000 0.462 246 E N 0.686 120.910 120.200 0.040 0.000 2.118 246 E HA -0.108 4.245 4.350 0.005 0.000 0.195 246 E C 1.874 178.495 176.600 0.036 0.000 0.992 246 E CA 1.055 57.477 56.400 0.038 0.000 0.804 246 E CB -0.171 29.552 29.700 0.038 0.000 0.741 246 E HN 0.489 nan 8.360 nan 0.000 0.458 247 M N -0.962 118.658 119.600 0.033 0.000 2.476 247 M HA 0.017 4.500 4.480 0.005 0.000 0.262 247 M C 1.187 177.505 176.300 0.030 0.000 1.079 247 M CA 0.882 56.198 55.300 0.027 0.000 1.104 247 M CB 0.357 32.965 32.600 0.013 0.000 1.409 247 M HN 0.285 nan 8.290 nan 0.000 0.467 248 G N 1.254 110.082 108.800 0.045 0.000 2.176 248 G HA2 -0.198 3.765 3.960 0.005 0.000 0.252 248 G HA3 -0.198 3.765 3.960 0.005 0.000 0.252 248 G C -0.103 174.832 174.900 0.057 0.000 1.024 248 G CA -0.182 44.948 45.100 0.050 0.000 0.755 248 G HN 0.327 nan 8.290 nan 0.000 0.507 249 V N 0.568 120.528 119.914 0.076 0.000 2.498 249 V HA 0.657 4.780 4.120 0.005 0.000 0.279 249 V C 1.329 177.529 176.094 0.177 0.000 1.048 249 V CA 0.080 62.432 62.300 0.088 0.000 0.967 249 V CB 1.538 33.395 31.823 0.056 0.000 0.988 249 V HN 0.722 nan 8.190 nan 0.000 0.473 250 G N 4.451 113.323 108.800 0.119 0.000 2.380 250 G HA2 0.490 4.453 3.960 0.005 0.000 0.262 250 G HA3 0.490 4.453 3.960 0.005 0.000 0.262 250 G C -0.947 174.052 174.900 0.165 0.000 1.243 250 G CA -0.019 45.138 45.100 0.095 0.000 0.865 250 G HN 0.890 nan 8.290 nan 0.000 0.513 251 Y N -0.938 119.371 120.300 0.015 0.000 2.625 251 Y HA 0.774 5.327 4.550 0.005 0.000 0.338 251 Y C -0.540 175.383 175.900 0.038 0.000 1.123 251 Y CA -1.665 56.454 58.100 0.031 0.000 1.046 251 Y CB 1.283 39.771 38.460 0.046 0.000 1.299 251 Y HN 0.361 nan 8.280 nan 0.000 0.464 252 S N 2.516 118.311 115.700 0.159 0.000 2.774 252 S HA 0.361 4.834 4.470 0.005 0.000 0.297 252 S C -1.558 173.198 174.600 0.258 0.000 1.143 252 S CA -0.514 57.744 58.200 0.097 0.000 1.090 252 S CB 1.001 64.241 63.200 0.068 0.000 1.019 252 S HN 0.721 nan 8.310 nan 0.000 0.482 253 L N 5.519 126.917 121.223 0.292 0.000 2.407 253 L HA 0.410 4.753 4.340 0.005 0.000 0.282 253 L C -0.919 176.045 176.870 0.158 0.000 1.110 253 L CA 0.134 55.129 54.840 0.258 0.000 0.863 253 L CB -0.244 41.978 42.059 0.272 0.000 1.207 253 L HN 0.572 nan 8.230 nan 0.000 0.454 254 L N 5.489 126.845 121.223 0.221 0.000 2.261 254 L HA 0.375 4.718 4.340 0.005 0.000 0.289 254 L C 0.563 177.556 176.870 0.205 0.000 1.059 254 L CA -0.556 54.450 54.840 0.278 0.000 0.816 254 L CB 0.631 43.069 42.059 0.631 0.000 1.191 254 L HN 0.855 nan 8.230 nan 0.000 0.431 255 S N 2.418 117.940 115.700 -0.296 0.000 3.817 255 S HA -0.145 4.328 4.470 0.005 0.000 0.690 255 S C -0.707 173.764 174.600 -0.214 0.000 0.542 255 S CA -0.215 57.729 58.200 -0.427 0.000 1.437 255 S CB -0.514 62.760 63.200 0.124 0.000 0.843 255 S HN 0.849 nan 8.310 nan 0.000 0.992 256 D N 4.829 125.002 120.400 -0.378 0.000 2.438 256 D HA 0.465 5.108 4.640 0.005 0.000 0.257 256 D C -1.322 174.675 176.300 -0.505 0.000 1.148 256 D CA -1.911 51.829 54.000 -0.433 0.000 0.902 256 D CB 1.236 41.896 40.800 -0.233 0.000 1.062 256 D HN 0.283 nan 8.370 nan 0.000 0.518 257 P HA 0.021 nan 4.420 nan 0.000 0.257 257 P C 0.683 177.697 177.300 -0.476 0.000 1.281 257 P CA 0.239 63.027 63.100 -0.519 0.000 0.826 257 P CB 0.312 31.712 31.700 -0.500 0.000 1.237 258 E N 0.160 120.045 120.200 -0.525 0.000 2.204 258 E HA -0.187 4.166 4.350 0.005 0.000 0.195 258 E C 1.629 178.156 176.600 -0.120 0.000 0.990 258 E CA 1.184 57.437 56.400 -0.245 0.000 0.821 258 E CB -0.647 28.988 29.700 -0.107 0.000 0.750 258 E HN 0.128 nan 8.360 nan 0.000 0.477 259 E N 0.732 120.852 120.200 -0.132 0.000 2.051 259 E HA -0.074 4.279 4.350 0.005 0.000 0.189 259 E C 2.455 179.009 176.600 -0.078 0.000 0.979 259 E CA 1.543 57.898 56.400 -0.075 0.000 0.803 259 E CB -0.189 29.473 29.700 -0.063 0.000 0.761 259 E HN 0.395 nan 8.360 nan 0.000 0.451 260 V N 0.477 120.323 119.914 -0.113 0.000 2.490 260 V HA -0.152 3.971 4.120 0.005 0.000 0.250 260 V C 2.280 178.298 176.094 -0.127 0.000 1.061 260 V CA 1.235 63.471 62.300 -0.106 0.000 1.064 260 V CB -0.794 30.963 31.823 -0.109 0.000 0.670 260 V HN 0.102 nan 8.190 nan 0.000 0.461 261 L N 0.316 121.419 121.223 -0.199 0.000 2.645 261 L HA 0.301 4.644 4.340 0.005 0.000 0.234 261 L C 0.661 177.496 176.870 -0.059 0.000 1.165 261 L CA 0.559 55.243 54.840 -0.260 0.000 0.944 261 L CB -0.115 41.602 42.059 -0.570 0.000 1.149 261 L HN 0.360 nan 8.230 nan 0.000 0.446 262 D N -0.391 120.008 120.400 -0.002 0.000 3.629 262 D HA 0.007 4.650 4.640 0.005 0.000 0.306 262 D C 0.288 176.618 176.300 0.050 0.000 1.431 262 D CA -0.125 53.919 54.000 0.073 0.000 0.748 262 D CB 0.391 41.250 40.800 0.097 0.000 1.315 262 D HN 0.031 nan 8.370 nan 0.000 0.667 263 T N -0.376 114.204 114.554 0.042 0.000 2.913 263 T HA 0.568 4.921 4.350 0.005 0.000 0.297 263 T C -1.961 172.771 174.700 0.054 0.000 1.029 263 T CA -1.135 60.986 62.100 0.036 0.000 1.104 263 T CB 1.159 70.044 68.868 0.028 0.000 0.964 263 T HN -0.009 nan 8.240 nan 0.000 0.532 264 P HA 0.339 nan 4.420 nan 0.000 0.271 264 P C -0.751 176.583 177.300 0.057 0.000 1.218 264 P CA -0.580 62.547 63.100 0.045 0.000 0.780 264 P CB 0.380 32.099 31.700 0.032 0.000 0.901 265 A N 2.703 125.559 122.820 0.059 0.000 2.527 265 A HA 0.281 4.604 4.320 0.005 0.000 0.313 265 A C 0.484 178.098 177.584 0.051 0.000 1.410 265 A CA -0.268 51.807 52.037 0.064 0.000 1.060 265 A CB -0.654 18.383 19.000 0.063 0.000 1.137 265 A HN 0.611 nan 8.150 nan 0.000 0.542 266 D N 1.259 121.690 120.400 0.051 0.000 2.582 266 D HA 0.289 4.933 4.640 0.005 0.000 0.246 266 D C 0.827 177.152 176.300 0.042 0.000 1.334 266 D CA 0.577 54.601 54.000 0.040 0.000 0.805 266 D CB -0.214 40.605 40.800 0.033 0.000 1.087 266 D HN 1.058 nan 8.370 nan 0.000 0.499 267 G N 0.951 109.782 108.800 0.051 0.000 2.238 267 G HA2 -0.227 3.736 3.960 0.005 0.000 0.217 267 G HA3 -0.227 3.736 3.960 0.005 0.000 0.217 267 G C 0.010 174.949 174.900 0.065 0.000 0.996 267 G CA 0.160 45.291 45.100 0.051 0.000 0.632 267 G HN 0.696 nan 8.290 nan 0.000 0.503 268 Q N -0.447 119.397 119.800 0.073 0.000 2.375 268 Q HA 0.746 5.089 4.340 0.005 0.000 0.271 268 Q C -0.749 175.335 176.000 0.140 0.000 1.074 268 Q CA -1.340 54.519 55.803 0.092 0.000 0.808 268 Q CB 2.229 30.999 28.738 0.053 0.000 1.327 268 Q HN 0.519 nan 8.270 nan 0.000 0.441 269 F N 2.088 122.045 119.950 0.013 0.000 2.427 269 F HA 0.456 4.986 4.527 0.005 0.000 0.352 269 F C -0.691 175.107 175.800 -0.002 0.000 1.100 269 F CA -0.635 57.367 58.000 0.004 0.000 1.191 269 F CB 1.048 40.049 39.000 0.002 0.000 1.128 269 F HN 0.592 nan 8.300 nan 0.000 0.533 270 R N 7.048 127.168 120.500 -0.633 0.000 2.337 270 R HA 0.248 4.591 4.340 0.005 0.000 0.319 270 R C 1.000 176.645 176.300 -1.091 0.000 0.954 270 R CA -0.490 55.196 56.100 -0.690 0.000 0.840 270 R CB 1.527 31.666 30.300 -0.268 0.000 1.164 270 R HN 0.982 nan 8.270 nan 0.000 0.472 271 M N 2.580 121.435 119.600 -1.242 0.000 2.132 271 M HA -0.038 4.445 4.480 0.005 0.000 0.263 271 M C -0.560 175.308 176.300 -0.720 0.000 1.065 271 M CA 1.804 56.502 55.300 -1.003 0.000 1.122 271 M CB 0.372 32.386 32.600 -0.977 0.000 1.365 271 M HN 0.403 nan 8.290 nan 0.000 0.411 272 Y N -0.271 119.919 120.300 -0.183 0.000 2.468 272 Y HA 0.699 5.252 4.550 0.005 0.000 0.342 272 Y C -0.423 175.415 175.900 -0.104 0.000 1.021 272 Y CA -1.311 56.728 58.100 -0.101 0.000 1.079 272 Y CB 1.440 39.869 38.460 -0.052 0.000 1.226 272 Y HN 0.072 nan 8.280 nan 0.000 0.460 273 A N 1.429 124.290 122.820 0.068 0.000 2.491 273 A HA 0.666 4.989 4.320 0.005 0.000 0.293 273 A C 0.235 177.810 177.584 -0.016 0.000 1.047 273 A CA -0.221 51.819 52.037 0.006 0.000 0.735 273 A CB 0.581 19.563 19.000 -0.030 0.000 1.281 273 A HN 1.549 nan 8.150 nan 0.000 0.398 274 G N 1.516 110.304 108.800 -0.021 0.000 2.596 274 G HA2 0.437 4.400 3.960 0.005 0.000 0.295 274 G HA3 0.437 4.400 3.960 0.005 0.000 0.295 274 G C 1.575 176.440 174.900 -0.057 0.000 1.240 274 G CA 1.433 46.507 45.100 -0.043 0.000 0.985 274 G HN 3.233 nan 8.290 nan 0.000 0.555 275 G N -3.541 105.200 108.800 -0.098 0.000 2.699 275 G HA2 0.375 4.338 3.960 0.005 0.000 0.686 275 G HA3 0.375 4.338 3.960 0.005 0.000 0.686 275 G C -0.118 174.700 174.900 -0.138 0.000 1.301 275 G CA 0.365 45.383 45.100 -0.137 0.000 0.816 275 G HN 2.003 nan 8.290 nan 0.000 0.595 276 T N 1.761 116.177 114.554 -0.230 0.000 2.834 276 T HA 0.501 4.854 4.350 0.005 0.000 0.298 276 T C 1.354 176.032 174.700 -0.037 0.000 0.966 276 T CA 0.782 62.773 62.100 -0.182 0.000 1.141 276 T CB 0.689 69.330 68.868 -0.379 0.000 0.905 276 T HN 1.437 nan 8.240 nan 0.000 0.535 277 T N 1.764 116.290 114.554 -0.047 0.000 2.868 277 T HA 0.167 4.521 4.350 0.005 0.000 0.292 277 T C 1.360 175.985 174.700 -0.125 0.000 1.028 277 T CA -0.712 61.350 62.100 -0.063 0.000 1.059 277 T CB 0.853 69.673 68.868 -0.081 0.000 0.991 277 T HN 0.601 nan 8.240 nan 0.000 0.531 278 Q N 0.168 119.833 119.800 -0.224 0.000 2.124 278 Q HA -0.146 4.197 4.340 0.005 0.000 0.202 278 Q C 2.075 177.759 176.000 -0.526 0.000 0.977 278 Q CA 1.612 57.072 55.803 -0.571 0.000 0.850 278 Q CB -0.142 28.373 28.738 -0.372 0.000 0.901 278 Q HN 0.757 nan 8.270 nan 0.000 0.429 279 E N 0.826 120.876 120.200 -0.251 0.000 2.152 279 E HA -0.116 4.237 4.350 0.005 0.000 0.192 279 E C 1.507 178.019 176.600 -0.148 0.000 0.983 279 E CA 0.678 56.978 56.400 -0.166 0.000 0.818 279 E CB 0.157 29.798 29.700 -0.099 0.000 0.758 279 E HN 0.294 nan 8.360 nan 0.000 0.467 280 E N -0.587 119.534 120.200 -0.132 0.000 2.118 280 E HA -0.233 4.120 4.350 0.005 0.000 0.195 280 E C 1.763 178.317 176.600 -0.077 0.000 0.992 280 E CA 1.211 57.559 56.400 -0.087 0.000 0.804 280 E CB -0.066 29.603 29.700 -0.053 0.000 0.741 280 E HN 0.188 nan 8.360 nan 0.000 0.458 281 M N 0.735 120.253 119.600 -0.135 0.000 2.200 281 M HA -0.087 4.396 4.480 0.005 0.000 0.265 281 M C 1.658 177.901 176.300 -0.095 0.000 1.066 281 M CA 1.541 56.785 55.300 -0.094 0.000 1.127 281 M CB 0.196 32.635 32.600 -0.268 0.000 1.379 281 M HN -0.158 nan 8.290 nan 0.000 0.420 282 K N -0.729 119.575 120.400 -0.159 0.000 2.097 282 K HA -0.169 4.154 4.320 0.005 0.000 0.206 282 K C 1.258 177.789 176.600 -0.115 0.000 1.049 282 K CA 1.560 57.819 56.287 -0.047 0.000 0.933 282 K CB -0.265 32.224 32.500 -0.019 0.000 0.717 282 K HN 0.311 nan 8.250 nan 0.000 0.442 283 D N 0.057 120.374 120.400 -0.138 0.000 2.340 283 D HA 0.088 4.731 4.640 0.005 0.000 0.220 283 D C 1.482 177.650 176.300 -0.220 0.000 1.039 283 D CA 0.297 54.206 54.000 -0.151 0.000 0.866 283 D CB 0.260 40.997 40.800 -0.106 0.000 0.913 283 D HN 0.147 nan 8.370 nan 0.000 0.523 284 A N 1.257 123.892 122.820 -0.308 0.000 1.917 284 A HA -0.116 4.207 4.320 0.005 0.000 0.219 284 A C -0.196 176.971 177.584 -0.695 0.000 1.182 284 A CA 1.187 52.955 52.037 -0.448 0.000 0.633 284 A CB -1.560 17.127 19.000 -0.523 0.000 0.819 284 A HN 0.264 nan 8.150 nan 0.000 0.448 285 P HA -0.130 nan 4.420 nan 0.000 0.221 285 P C 0.514 177.716 177.300 -0.163 0.000 1.145 285 P CA 1.410 64.027 63.100 -0.804 0.000 0.795 285 P CB -0.390 30.860 31.700 -0.750 0.000 0.775 286 N N -0.818 117.793 118.700 -0.149 0.000 2.521 286 N HA 0.090 4.833 4.740 0.005 0.000 0.188 286 N C 0.581 176.078 175.510 -0.020 0.000 1.146 286 N CA -0.336 52.681 53.050 -0.054 0.000 0.893 286 N CB -0.164 38.277 38.487 -0.076 0.000 0.975 286 N HN 0.120 nan 8.380 nan 0.000 0.451 287 A N 0.339 123.163 122.820 0.005 0.000 2.406 287 A HA 0.120 4.443 4.320 0.005 0.000 0.243 287 A C 1.289 178.758 177.584 -0.191 0.000 1.082 287 A CA -0.244 51.764 52.037 -0.048 0.000 0.786 287 A CB 0.292 19.308 19.000 0.027 0.000 1.029 287 A HN 0.189 nan 8.150 nan 0.000 0.495 288 L N 0.417 121.539 121.223 -0.170 0.000 2.017 288 L HA -0.080 4.263 4.340 0.005 0.000 0.208 288 L C 1.156 177.817 176.870 -0.349 0.000 1.073 288 L CA 1.375 56.101 54.840 -0.190 0.000 0.745 288 L CB -0.320 41.675 42.059 -0.108 0.000 0.894 288 L HN 0.832 nan 8.230 nan 0.000 0.432 289 N N -2.422 116.053 118.700 -0.375 0.000 3.179 289 N HA 0.256 4.999 4.740 0.005 0.000 0.250 289 N C -1.451 174.004 175.510 -0.093 0.000 1.507 289 N CA -0.366 52.471 53.050 -0.353 0.000 0.883 289 N CB 1.950 40.355 38.487 -0.137 0.000 1.435 289 N HN -0.326 nan 8.380 nan 0.000 0.532 290 T N 0.369 114.998 114.554 0.125 0.000 2.841 290 T HA 0.485 4.839 4.350 0.005 0.000 0.285 290 T C -0.864 173.924 174.700 0.146 0.000 0.991 290 T CA -0.361 61.895 62.100 0.259 0.000 0.966 290 T CB 1.302 70.462 68.868 0.485 0.000 0.962 290 T HN 0.175 nan 8.240 nan 0.000 0.438 291 V N 5.172 125.161 119.914 0.125 0.000 2.347 291 V HA 0.409 4.532 4.120 0.005 0.000 0.280 291 V C -0.086 176.055 176.094 0.079 0.000 1.021 291 V CA -0.828 61.526 62.300 0.090 0.000 0.847 291 V CB 1.115 33.000 31.823 0.104 0.000 0.990 291 V HN 0.730 nan 8.190 nan 0.000 0.444 292 L N 5.869 127.104 121.223 0.021 0.000 2.278 292 L HA 0.353 4.696 4.340 0.005 0.000 0.287 292 L C 1.195 178.025 176.870 -0.066 0.000 1.072 292 L CA -0.277 54.533 54.840 -0.050 0.000 0.819 292 L CB 0.922 42.923 42.059 -0.096 0.000 1.176 292 L HN 0.612 nan 8.230 nan 0.000 0.435 293 L N 2.386 123.552 121.223 -0.095 0.000 2.156 293 L HA -0.062 4.281 4.340 0.005 0.000 0.208 293 L C 0.797 177.579 176.870 -0.148 0.000 1.095 293 L CA 1.216 55.984 54.840 -0.120 0.000 0.770 293 L CB -0.134 41.828 42.059 -0.161 0.000 0.914 293 L HN 0.719 nan 8.230 nan 0.000 0.439 294 Q N 0.063 119.729 119.800 -0.224 0.000 2.907 294 Q HA 0.182 4.525 4.340 0.005 0.000 0.262 294 Q C -1.764 174.039 176.000 -0.329 0.000 0.997 294 Q CA -1.480 54.174 55.803 -0.249 0.000 0.797 294 Q CB 1.422 29.957 28.738 -0.338 0.000 1.228 294 Q HN 0.075 nan 8.270 nan 0.000 0.466 295 P HA -0.150 nan 4.420 nan 0.000 0.221 295 P C 0.417 177.558 177.300 -0.265 0.000 1.150 295 P CA 0.948 63.888 63.100 -0.267 0.000 0.800 295 P CB 0.160 31.665 31.700 -0.326 0.000 0.787 296 W N 0.588 121.845 121.300 -0.071 0.000 2.699 296 W HA -0.040 4.623 4.660 0.006 0.000 0.249 296 W C 2.061 178.589 176.519 0.015 0.000 1.280 296 W CA 0.659 58.015 57.345 0.019 0.000 1.345 296 W CB -0.541 28.994 29.460 0.125 0.000 1.128 296 W HN 0.266 nan 8.180 nan 0.000 0.642 297 H N -2.218 116.922 119.070 0.116 0.000 2.649 297 H HA 0.340 4.899 4.556 0.005 0.000 0.258 297 H C 0.235 175.588 175.328 0.043 0.000 1.165 297 H CA -0.152 55.924 56.048 0.047 0.000 1.006 297 H CB -0.454 29.296 29.762 -0.020 0.000 1.743 297 H HN 0.162 nan 8.280 nan 0.000 0.609 298 L N 1.567 122.730 121.223 -0.100 0.000 3.168 298 L HA 0.196 4.539 4.340 0.005 0.000 0.277 298 L C 1.050 177.912 176.870 -0.012 0.000 1.308 298 L CA -0.194 54.623 54.840 -0.037 0.000 0.976 298 L CB 0.846 42.814 42.059 -0.151 0.000 1.383 298 L HN 0.106 nan 8.230 nan 0.000 0.572 299 E N 0.725 120.932 120.200 0.012 0.000 2.028 299 E HA -0.204 4.149 4.350 0.005 0.000 0.191 299 E C 1.722 178.335 176.600 0.022 0.000 0.988 299 E CA 0.942 57.338 56.400 -0.007 0.000 0.799 299 E CB 0.234 29.943 29.700 0.015 0.000 0.755 299 E HN 0.381 nan 8.360 nan 0.000 0.447 300 K N 0.570 121.004 120.400 0.056 0.000 2.032 300 K HA -0.134 4.189 4.320 0.005 0.000 0.209 300 K C 2.198 178.846 176.600 0.080 0.000 1.048 300 K CA 1.732 58.055 56.287 0.061 0.000 0.927 300 K CB -0.078 32.459 32.500 0.063 0.000 0.712 300 K HN 0.031 nan 8.250 nan 0.000 0.441 301 T N 1.106 115.730 114.554 0.117 0.000 2.746 301 T HA -0.168 4.186 4.350 0.005 0.000 0.267 301 T C 1.756 176.501 174.700 0.074 0.000 1.039 301 T CA 1.556 63.754 62.100 0.162 0.000 1.142 301 T CB -0.112 68.915 68.868 0.265 0.000 0.866 301 T HN 0.336 nan 8.240 nan 0.000 0.444 302 K N 1.126 121.540 120.400 0.024 0.000 2.032 302 K HA -0.149 4.175 4.320 0.005 0.000 0.209 302 K C 2.253 178.833 176.600 -0.034 0.000 1.048 302 K CA 1.389 57.662 56.287 -0.023 0.000 0.927 302 K CB -0.069 32.401 32.500 -0.051 0.000 0.712 302 K HN 0.227 nan 8.250 nan 0.000 0.441 303 K N -0.381 120.016 120.400 -0.005 0.000 2.103 303 K HA -0.180 4.143 4.320 0.005 0.000 0.207 303 K C 2.058 178.654 176.600 -0.007 0.000 1.048 303 K CA 1.581 57.867 56.287 -0.002 0.000 0.930 303 K CB -0.249 32.265 32.500 0.024 0.000 0.716 303 K HN 0.169 nan 8.250 nan 0.000 0.444 304 F N 1.417 121.275 119.950 -0.154 0.000 2.163 304 F HA -0.163 4.367 4.527 0.005 0.000 0.297 304 F C 2.042 177.596 175.800 -0.410 0.000 1.094 304 F CA 1.007 58.863 58.000 -0.239 0.000 1.290 304 F CB -0.297 38.549 39.000 -0.257 0.000 1.017 304 F HN -0.173 nan 8.300 nan 0.000 0.483 305 V N -1.596 117.991 119.914 -0.545 0.000 2.427 305 V HA -0.189 3.934 4.120 0.005 0.000 0.248 305 V C 1.929 177.812 176.094 -0.352 0.000 1.051 305 V CA 2.124 63.970 62.300 -0.756 0.000 1.048 305 V CB -0.985 30.571 31.823 -0.446 0.000 0.666 305 V HN 0.421 nan 8.190 nan 0.000 0.456 306 E N 1.263 121.346 120.200 -0.195 0.000 2.072 306 E HA 0.004 4.357 4.350 0.005 0.000 0.190 306 E C 2.322 178.850 176.600 -0.119 0.000 0.982 306 E CA 1.170 57.516 56.400 -0.090 0.000 0.803 306 E CB -0.492 29.179 29.700 -0.048 0.000 0.755 306 E HN 0.702 nan 8.360 nan 0.000 0.453 307 G N 0.373 109.073 108.800 -0.168 0.000 2.394 307 G HA2 -0.182 3.781 3.960 0.005 0.000 0.215 307 G HA3 -0.182 3.781 3.960 0.005 0.000 0.215 307 G C 1.557 176.345 174.900 -0.186 0.000 1.165 307 G CA 1.188 46.206 45.100 -0.137 0.000 0.784 307 G HN 0.162 nan 8.290 nan 0.000 0.535 308 T N -0.719 113.602 114.554 -0.389 0.000 3.044 308 T HA 0.026 4.379 4.350 0.005 0.000 0.237 308 T C 1.863 176.478 174.700 -0.142 0.000 1.001 308 T CA 0.272 62.159 62.100 -0.355 0.000 1.160 308 T CB -0.076 68.340 68.868 -0.754 0.000 0.889 308 T HN 0.346 nan 8.240 nan 0.000 0.442 309 W N 2.154 123.138 121.300 -0.527 0.000 2.699 309 W HA 0.290 4.953 4.660 0.005 0.000 0.249 309 W C 0.581 176.884 176.519 -0.361 0.000 1.280 309 W CA -0.262 56.781 57.345 -0.504 0.000 1.345 309 W CB -0.451 28.531 29.460 -0.798 0.000 1.128 309 W HN 0.160 nan 8.180 nan 0.000 0.642 310 K N -0.473 119.915 120.400 -0.019 0.000 3.129 310 K HA -0.257 4.067 4.320 0.005 0.000 0.273 310 K C -0.365 176.350 176.600 0.191 0.000 1.123 310 K CA 0.863 57.182 56.287 0.053 0.000 0.800 310 K CB -2.650 29.882 32.500 0.054 0.000 1.238 310 K HN 0.449 nan 8.250 nan 0.000 0.492 311 H N 0.687 119.813 119.070 0.094 0.000 2.525 311 H HA 0.193 4.752 4.556 0.005 0.000 0.339 311 H C 0.329 175.680 175.328 0.040 0.000 1.109 311 H CA -0.526 55.575 56.048 0.089 0.000 1.352 311 H CB 0.793 30.652 29.762 0.163 0.000 1.461 311 H HN 0.061 nan 8.280 nan 0.000 0.533 312 E N 2.738 123.021 120.200 0.138 0.000 2.127 312 E HA 0.097 4.450 4.350 0.005 0.000 0.262 312 E C -0.493 176.132 176.600 0.041 0.000 1.144 312 E CA -0.409 56.027 56.400 0.060 0.000 1.144 312 E CB 0.510 30.226 29.700 0.027 0.000 1.297 312 E HN 0.290 nan 8.360 nan 0.000 0.469 313 V N 4.157 124.104 119.914 0.055 0.000 2.486 313 V HA -0.057 4.067 4.120 0.005 0.000 0.290 313 V C -1.820 174.268 176.094 -0.011 0.000 0.991 313 V CA -0.770 61.549 62.300 0.031 0.000 1.142 313 V CB -0.657 31.178 31.823 0.019 0.000 0.926 313 V HN 0.418 nan 8.190 nan 0.000 0.472 314 P HA 0.118 nan 4.420 nan 0.000 0.268 314 P C -0.371 176.895 177.300 -0.057 0.000 1.205 314 P CA -0.505 62.572 63.100 -0.038 0.000 0.771 314 P CB 0.452 32.125 31.700 -0.046 0.000 0.858 315 K N 3.557 123.917 120.400 -0.065 0.000 2.167 315 K HA 0.274 4.597 4.320 0.005 0.000 0.275 315 K C -1.015 175.524 176.600 -0.101 0.000 1.103 315 K CA 0.389 56.620 56.287 -0.093 0.000 0.963 315 K CB -1.228 31.224 32.500 -0.081 0.000 1.243 315 K HN 0.389 nan 8.250 nan 0.000 0.407 316 L N 3.737 124.889 121.223 -0.118 0.000 2.408 316 L HA 0.424 4.767 4.340 0.005 0.000 0.268 316 L C -0.214 176.526 176.870 -0.216 0.000 0.986 316 L CA -1.106 53.658 54.840 -0.126 0.000 0.820 316 L CB 2.253 44.300 42.059 -0.020 0.000 1.303 316 L HN 0.582 nan 8.230 nan 0.000 0.411 317 N N 1.631 120.089 118.700 -0.403 0.000 2.424 317 N HA 0.317 5.061 4.740 0.005 0.000 0.257 317 N C -0.087 175.251 175.510 -0.288 0.000 1.250 317 N CA -0.569 52.120 53.050 -0.601 0.000 0.946 317 N CB 1.095 38.522 38.487 -1.766 0.000 1.175 317 N HN 0.483 nan 8.380 nan 0.000 0.477 318 I N 2.299 122.783 120.570 -0.144 0.000 2.906 318 I HA -0.027 4.146 4.170 0.005 0.000 0.301 318 I C -1.820 174.341 176.117 0.073 0.000 1.221 318 I CA -1.148 60.149 61.300 -0.005 0.000 1.435 318 I CB 0.630 38.690 38.000 0.101 0.000 1.345 318 I HN 0.459 nan 8.210 nan 0.000 0.558 319 P HA 0.121 nan 4.420 nan 0.000 0.241 319 P C -0.913 176.315 177.300 -0.119 0.000 1.760 319 P CA 0.388 63.402 63.100 -0.145 0.000 1.081 319 P CB -0.082 31.239 31.700 -0.633 0.000 1.975 320 M N 1.233 120.869 119.600 0.060 0.000 2.465 320 M HA 0.566 5.049 4.480 0.005 0.000 0.316 320 M C 0.739 176.941 176.300 -0.164 0.000 1.121 320 M CA 0.043 55.295 55.300 -0.081 0.000 0.934 320 M CB 2.540 35.132 32.600 -0.013 0.000 1.692 320 M HN 0.390 nan 8.290 nan 0.000 0.444 321 G N 1.190 109.737 108.800 -0.422 0.000 2.750 321 G HA2 -0.240 3.723 3.960 0.005 0.000 0.228 321 G HA3 -0.240 3.723 3.960 0.005 0.000 0.228 321 G C -0.222 174.579 174.900 -0.165 0.000 1.367 321 G CA -0.070 44.761 45.100 -0.450 0.000 0.871 321 G HN 0.705 nan 8.290 nan 0.000 0.560 322 L N -0.363 120.873 121.223 0.021 0.000 2.034 322 L HA 0.207 4.550 4.340 0.005 0.000 0.203 322 L C 2.478 179.422 176.870 0.124 0.000 1.074 322 L CA 2.891 57.810 54.840 0.131 0.000 0.748 322 L CB -0.917 41.228 42.059 0.143 0.000 0.905 322 L HN 0.624 nan 8.230 nan 0.000 0.439 323 D N -1.023 119.398 120.400 0.035 0.000 2.117 323 D HA -0.215 4.428 4.640 0.005 0.000 0.197 323 D C 1.972 178.431 176.300 0.265 0.000 0.987 323 D CA 1.325 55.383 54.000 0.097 0.000 0.829 323 D CB -0.295 40.513 40.800 0.013 0.000 0.961 323 D HN 0.425 nan 8.370 nan 0.000 0.460 324 W N 0.939 122.267 121.300 0.046 0.000 2.584 324 W HA 0.073 4.736 4.660 0.006 0.000 0.264 324 W C 2.176 178.703 176.519 0.014 0.000 1.264 324 W CA 0.451 57.816 57.345 0.033 0.000 1.306 324 W CB -1.277 28.191 29.460 0.013 0.000 1.110 324 W HN -0.050 nan 8.180 nan 0.000 0.606 325 T N 0.142 114.783 114.554 0.145 0.000 2.857 325 T HA -0.141 4.212 4.350 0.005 0.000 0.266 325 T C 1.177 175.926 174.700 0.081 0.000 1.048 325 T CA 1.685 63.754 62.100 -0.052 0.000 1.139 325 T CB -0.222 68.377 68.868 -0.449 0.000 0.874 325 T HN -0.082 nan 8.240 nan 0.000 0.455 326 D N 1.414 121.927 120.400 0.189 0.000 2.084 326 D HA -0.076 4.567 4.640 0.005 0.000 0.194 326 D C 2.231 178.633 176.300 0.171 0.000 0.990 326 D CA 1.109 55.239 54.000 0.217 0.000 0.826 326 D CB -0.286 40.637 40.800 0.205 0.000 0.971 326 D HN 0.487 nan 8.370 nan 0.000 0.453 327 E N -0.498 119.816 120.200 0.190 0.000 2.118 327 E HA -0.167 4.186 4.350 0.005 0.000 0.195 327 E C 1.911 178.583 176.600 0.120 0.000 0.992 327 E CA 0.468 56.957 56.400 0.147 0.000 0.804 327 E CB -0.201 29.602 29.700 0.172 0.000 0.741 327 E HN 0.256 nan 8.360 nan 0.000 0.458 328 F N 1.198 121.156 119.950 0.014 0.000 2.075 328 F HA -0.228 4.303 4.527 0.005 0.000 0.297 328 F C 1.887 177.670 175.800 -0.028 0.000 1.113 328 F CA 1.089 59.072 58.000 -0.027 0.000 1.218 328 F CB -0.149 38.819 39.000 -0.053 0.000 0.984 328 F HN -0.048 nan 8.300 nan 0.000 0.472 329 L N 0.241 121.486 121.223 0.037 0.000 2.042 329 L HA -0.231 4.113 4.340 0.005 0.000 0.210 329 L C 2.446 179.261 176.870 -0.091 0.000 1.076 329 L CA 1.850 56.657 54.840 -0.055 0.000 0.749 329 L CB -1.219 40.896 42.059 0.094 0.000 0.893 329 L HN 0.286 nan 8.230 nan 0.000 0.432 330 M N -1.412 118.170 119.600 -0.029 0.000 2.229 330 M HA -0.190 4.293 4.480 0.005 0.000 0.264 330 M C 2.139 178.396 176.300 -0.071 0.000 1.063 330 M CA 1.183 56.467 55.300 -0.027 0.000 1.114 330 M CB -0.185 32.424 32.600 0.014 0.000 1.387 330 M HN 0.018 nan 8.290 nan 0.000 0.420 331 K N 0.628 120.960 120.400 -0.112 0.000 2.062 331 K HA -0.040 4.283 4.320 0.005 0.000 0.205 331 K C 1.503 177.988 176.600 -0.193 0.000 1.051 331 K CA 1.263 57.468 56.287 -0.137 0.000 0.941 331 K CB -0.516 31.901 32.500 -0.139 0.000 0.719 331 K HN 0.127 nan 8.250 nan 0.000 0.440 332 V N 0.597 120.324 119.914 -0.312 0.000 2.407 332 V HA -0.192 3.931 4.120 0.005 0.000 0.248 332 V C 2.395 178.392 176.094 -0.162 0.000 1.055 332 V CA 1.993 64.111 62.300 -0.303 0.000 1.049 332 V CB -0.596 30.948 31.823 -0.464 0.000 0.662 332 V HN 0.506 nan 8.190 nan 0.000 0.455 333 S N -0.640 114.985 115.700 -0.124 0.000 2.368 333 S HA -0.246 4.227 4.470 0.005 0.000 0.224 333 S C 2.066 176.632 174.600 -0.057 0.000 1.029 333 S CA 1.912 60.071 58.200 -0.069 0.000 0.988 333 S CB -0.212 62.962 63.200 -0.043 0.000 0.838 333 S HN 0.718 nan 8.310 nan 0.000 0.462 334 E N 0.105 120.267 120.200 -0.063 0.000 2.051 334 E HA -0.129 4.224 4.350 0.005 0.000 0.192 334 E C 1.948 178.517 176.600 -0.053 0.000 0.991 334 E CA 1.540 57.910 56.400 -0.050 0.000 0.799 334 E CB -0.126 29.545 29.700 -0.049 0.000 0.748 334 E HN 0.493 nan 8.360 nan 0.000 0.449 335 I N 1.209 121.738 120.570 -0.070 0.000 2.252 335 I HA -0.200 3.973 4.170 0.005 0.000 0.245 335 I C 2.713 178.797 176.117 -0.056 0.000 1.102 335 I CA 1.517 62.776 61.300 -0.067 0.000 1.385 335 I CB -1.499 36.451 38.000 -0.084 0.000 1.064 335 I HN 0.194 nan 8.210 nan 0.000 0.414 336 S N 0.237 115.904 115.700 -0.055 0.000 2.446 336 S HA 0.125 4.599 4.470 0.005 0.000 0.225 336 S C 1.841 176.424 174.600 -0.028 0.000 1.016 336 S CA 0.701 58.878 58.200 -0.037 0.000 0.943 336 S CB -0.001 63.180 63.200 -0.032 0.000 0.786 336 S HN 0.575 nan 8.310 nan 0.000 0.508 337 G N 0.605 109.387 108.800 -0.030 0.000 2.159 337 G HA2 -0.207 3.756 3.960 0.005 0.000 0.256 337 G HA3 -0.207 3.756 3.960 0.005 0.000 0.256 337 G C -0.117 174.774 174.900 -0.015 0.000 0.977 337 G CA 0.162 45.249 45.100 -0.021 0.000 0.652 337 G HN 0.539 nan 8.290 nan 0.000 0.531 338 Q N 0.819 120.609 119.800 -0.016 0.000 2.259 338 Q HA 0.431 4.774 4.340 0.005 0.000 0.249 338 Q C -2.066 173.929 176.000 -0.009 0.000 0.914 338 Q CA -1.571 54.227 55.803 -0.008 0.000 0.904 338 Q CB 1.794 30.529 28.738 -0.004 0.000 1.213 338 Q HN 0.367 nan 8.270 nan 0.000 0.428 339 P HA 0.245 nan 4.420 nan 0.000 0.276 339 P C -0.215 177.089 177.300 0.008 0.000 1.244 339 P CA -0.365 62.736 63.100 0.002 0.000 0.801 339 P CB 0.853 32.556 31.700 0.005 0.000 1.006 340 I N 3.564 124.143 120.570 0.014 0.000 2.517 340 I HA 0.115 4.289 4.170 0.005 0.000 0.285 340 I C -1.279 174.857 176.117 0.031 0.000 1.106 340 I CA -1.630 59.687 61.300 0.029 0.000 1.402 340 I CB 0.130 38.157 38.000 0.045 0.000 1.399 340 I HN 0.262 nan 8.210 nan 0.000 0.535 341 P HA 0.123 nan 4.420 nan 0.000 0.274 341 P C 0.343 177.660 177.300 0.027 0.000 1.256 341 P CA -0.416 62.700 63.100 0.028 0.000 0.795 341 P CB 0.935 32.653 31.700 0.030 0.000 1.038 342 A N 1.065 123.896 122.820 0.019 0.000 1.972 342 A HA -0.163 4.161 4.320 0.005 0.000 0.219 342 A C 2.260 179.851 177.584 0.012 0.000 1.169 342 A CA 2.144 54.188 52.037 0.012 0.000 0.635 342 A CB -1.653 17.351 19.000 0.007 0.000 0.810 342 A HN 0.682 nan 8.150 nan 0.000 0.446 343 S N 0.132 115.844 115.700 0.020 0.000 2.368 343 S HA -0.097 4.376 4.470 0.005 0.000 0.225 343 S C 1.870 176.490 174.600 0.033 0.000 1.030 343 S CA 1.459 59.673 58.200 0.023 0.000 0.999 343 S CB -0.699 62.519 63.200 0.029 0.000 0.844 343 S HN 0.449 nan 8.310 nan 0.000 0.459 344 L N 1.183 122.442 121.223 0.060 0.000 2.109 344 L HA -0.056 4.287 4.340 0.005 0.000 0.207 344 L C 2.949 179.845 176.870 0.045 0.000 1.086 344 L CA 1.471 56.381 54.840 0.117 0.000 0.760 344 L CB -1.168 40.995 42.059 0.173 0.000 0.910 344 L HN 0.386 nan 8.230 nan 0.000 0.437 345 T N -0.605 113.958 114.554 0.015 0.000 2.708 345 T HA -0.246 4.107 4.350 0.005 0.000 0.266 345 T C 1.912 176.560 174.700 -0.086 0.000 1.037 345 T CA 1.489 63.567 62.100 -0.036 0.000 1.146 345 T CB -0.080 68.781 68.868 -0.012 0.000 0.865 345 T HN 0.130 nan 8.240 nan 0.000 0.435 346 K N 1.061 121.428 120.400 -0.055 0.000 2.002 346 K HA -0.092 4.231 4.320 0.005 0.000 0.209 346 K C 2.382 178.925 176.600 -0.095 0.000 1.048 346 K CA 1.429 57.680 56.287 -0.060 0.000 0.930 346 K CB -0.129 32.354 32.500 -0.029 0.000 0.714 346 K HN 0.372 nan 8.250 nan 0.000 0.438 347 E N 0.214 120.361 120.200 -0.088 0.000 2.118 347 E HA -0.263 4.090 4.350 0.005 0.000 0.195 347 E C 2.129 178.549 176.600 -0.299 0.000 0.992 347 E CA 1.050 57.388 56.400 -0.103 0.000 0.804 347 E CB 0.003 29.711 29.700 0.012 0.000 0.741 347 E HN 0.215 nan 8.360 nan 0.000 0.458 348 R N -0.341 119.817 120.500 -0.570 0.000 2.073 348 R HA -0.118 4.225 4.340 0.005 0.000 0.234 348 R C 2.356 178.412 176.300 -0.407 0.000 1.134 348 R CA 1.614 57.154 56.100 -0.933 0.000 0.952 348 R CB -0.532 29.249 30.300 -0.864 0.000 0.850 348 R HN 0.237 nan 8.270 nan 0.000 0.433 349 G N 0.385 109.039 108.800 -0.243 0.000 2.471 349 G HA2 -0.199 3.765 3.960 0.005 0.000 0.219 349 G HA3 -0.199 3.765 3.960 0.005 0.000 0.219 349 G C 1.302 176.144 174.900 -0.097 0.000 1.125 349 G CA 0.149 45.169 45.100 -0.135 0.000 0.775 349 G HN 0.304 nan 8.290 nan 0.000 0.548 350 R N -0.594 119.845 120.500 -0.101 0.000 2.119 350 R HA 0.109 4.452 4.340 0.005 0.000 0.222 350 R C 2.314 178.588 176.300 -0.043 0.000 1.088 350 R CA 0.542 56.607 56.100 -0.057 0.000 0.984 350 R CB -0.525 29.748 30.300 -0.045 0.000 0.884 350 R HN 0.391 nan 8.270 nan 0.000 0.447 351 L N 1.133 122.314 121.223 -0.070 0.000 2.027 351 L HA -0.105 4.238 4.340 0.005 0.000 0.206 351 L C 2.117 178.989 176.870 0.004 0.000 1.074 351 L CA 1.560 56.388 54.840 -0.019 0.000 0.745 351 L CB -0.482 41.562 42.059 -0.025 0.000 0.898 351 L HN -0.161 nan 8.230 nan 0.000 0.433 352 V N 0.109 120.003 119.914 -0.033 0.000 2.332 352 V HA -0.320 3.803 4.120 0.005 0.000 0.248 352 V C 2.358 178.447 176.094 -0.008 0.000 1.055 352 V CA 2.016 64.306 62.300 -0.017 0.000 1.038 352 V CB -0.897 30.901 31.823 -0.042 0.000 0.651 352 V HN 0.580 nan 8.190 nan 0.000 0.450 353 D N -0.471 119.920 120.400 -0.015 0.000 2.117 353 D HA -0.210 4.433 4.640 0.005 0.000 0.197 353 D C 2.182 178.493 176.300 0.018 0.000 0.987 353 D CA 1.607 55.605 54.000 -0.002 0.000 0.829 353 D CB -0.123 40.671 40.800 -0.010 0.000 0.961 353 D HN 0.366 nan 8.370 nan 0.000 0.460 354 M N -0.725 118.888 119.600 0.021 0.000 2.117 354 M HA -0.131 4.352 4.480 0.005 0.000 0.262 354 M C 2.274 178.605 176.300 0.052 0.000 1.065 354 M CA 1.193 56.515 55.300 0.037 0.000 1.114 354 M CB -0.184 32.440 32.600 0.039 0.000 1.361 354 M HN 0.154 nan 8.290 nan 0.000 0.408 355 M N -0.372 119.258 119.600 0.050 0.000 2.108 355 M HA -0.178 4.305 4.480 0.005 0.000 0.261 355 M C 2.294 178.639 176.300 0.074 0.000 1.066 355 M CA 2.180 57.506 55.300 0.043 0.000 1.107 355 M CB -0.798 31.814 32.600 0.021 0.000 1.356 355 M HN 0.444 nan 8.290 nan 0.000 0.406 356 T N -2.623 111.970 114.554 0.064 0.000 2.904 356 T HA -0.092 4.261 4.350 0.005 0.000 0.267 356 T C 1.258 176.091 174.700 0.222 0.000 1.059 356 T CA 1.292 63.458 62.100 0.110 0.000 1.137 356 T CB -0.399 68.486 68.868 0.029 0.000 0.879 356 T HN 0.230 nan 8.240 nan 0.000 0.467 357 D N 1.358 121.829 120.400 0.118 0.000 2.224 357 D HA 0.071 4.714 4.640 0.005 0.000 0.205 357 D C 1.956 178.301 176.300 0.075 0.000 0.965 357 D CA 0.836 54.888 54.000 0.086 0.000 0.852 357 D CB -0.121 40.714 40.800 0.057 0.000 0.947 357 D HN 0.431 nan 8.370 nan 0.000 0.494 358 S N -0.525 115.230 115.700 0.091 0.000 2.523 358 S HA -0.043 4.430 4.470 0.005 0.000 0.217 358 S C 1.629 176.263 174.600 0.057 0.000 0.996 358 S CA -0.432 57.824 58.200 0.094 0.000 0.921 358 S CB 0.024 63.276 63.200 0.086 0.000 0.829 358 S HN 0.472 nan 8.310 nan 0.000 0.495 359 H N 1.970 121.045 119.070 0.007 0.000 2.457 359 H HA -0.104 4.456 4.556 0.006 0.000 0.297 359 H C 1.925 177.241 175.328 -0.020 0.000 1.092 359 H CA 1.839 57.876 56.048 -0.019 0.000 1.309 359 H CB -0.958 28.777 29.762 -0.045 0.000 1.382 359 H HN 0.480 nan 8.280 nan 0.000 0.535 360 T N -2.726 111.443 114.554 -0.640 0.000 2.951 360 T HA -0.130 4.223 4.350 0.005 0.000 0.268 360 T C 1.785 176.235 174.700 -0.417 0.000 1.073 360 T CA 0.838 62.584 62.100 -0.590 0.000 1.134 360 T CB -0.706 67.700 68.868 -0.770 0.000 0.884 360 T HN 0.538 nan 8.240 nan 0.000 0.479 361 W N 0.630 121.879 121.300 -0.086 0.000 2.576 361 W HA 0.449 5.111 4.660 0.004 0.000 0.270 361 W C 2.034 178.560 176.519 0.011 0.000 1.255 361 W CA -0.535 56.794 57.345 -0.026 0.000 1.314 361 W CB -0.026 29.413 29.460 -0.036 0.000 1.101 361 W HN 0.173 nan 8.180 nan 0.000 0.595 362 L N -0.782 120.560 121.223 0.199 0.000 2.270 362 L HA -0.038 4.305 4.340 0.005 0.000 0.210 362 L C 1.414 178.350 176.870 0.110 0.000 1.104 362 L CA 0.413 55.336 54.840 0.137 0.000 0.804 362 L CB -0.764 41.325 42.059 0.049 0.000 0.937 362 L HN -0.020 nan 8.230 nan 0.000 0.450 363 H N 0.806 119.886 119.070 0.016 0.000 3.070 363 H HA -0.006 4.553 4.556 0.005 0.000 0.313 363 H C 1.084 176.447 175.328 0.059 0.000 0.997 363 H CA 1.100 57.156 56.048 0.015 0.000 1.438 363 H CB 0.686 30.469 29.762 0.034 0.000 1.455 363 H HN 0.364 nan 8.280 nan 0.000 0.575 364 G N 4.749 113.338 108.800 -0.352 0.000 2.184 364 G HA2 -0.252 3.711 3.960 0.005 0.000 0.264 364 G HA3 -0.252 3.711 3.960 0.005 0.000 0.264 364 G C 0.245 175.115 174.900 -0.049 0.000 0.975 364 G CA 0.121 45.113 45.100 -0.180 0.000 0.642 364 G HN 0.527 nan 8.290 nan 0.000 0.536 365 K N 0.562 120.955 120.400 -0.011 0.000 2.382 365 K HA 0.352 4.675 4.320 0.005 0.000 0.275 365 K C 0.746 177.241 176.600 -0.175 0.000 1.009 365 K CA 0.010 56.255 56.287 -0.070 0.000 0.970 365 K CB 0.632 33.127 32.500 -0.009 0.000 0.934 365 K HN 0.423 nan 8.250 nan 0.000 0.479 366 R N 2.255 122.549 120.500 -0.342 0.000 2.295 366 R HA 0.380 4.723 4.340 0.005 0.000 0.324 366 R C -0.706 175.351 176.300 -0.405 0.000 0.968 366 R CA -0.428 55.529 56.100 -0.239 0.000 0.837 366 R CB 0.696 30.910 30.300 -0.143 0.000 1.133 366 R HN 0.348 nan 8.270 nan 0.000 0.450 367 F N 1.111 121.101 119.950 0.066 0.000 2.507 367 F HA 0.528 5.059 4.527 0.006 0.000 0.325 367 F C 0.238 176.120 175.800 0.136 0.000 1.116 367 F CA -0.925 57.148 58.000 0.121 0.000 0.930 367 F CB 2.064 41.119 39.000 0.093 0.000 1.146 367 F HN 0.468 nan 8.300 nan 0.000 0.447 368 A N 5.455 128.514 122.820 0.399 0.000 2.274 368 A HA 0.858 5.182 4.320 0.005 0.000 0.309 368 A C -0.992 176.888 177.584 0.493 0.000 1.226 368 A CA -0.488 51.824 52.037 0.459 0.000 0.853 368 A CB 0.596 19.879 19.000 0.471 0.000 1.146 368 A HN 0.712 nan 8.150 nan 0.000 0.518 369 L N -0.231 121.285 121.223 0.489 0.000 2.469 369 L HA 1.007 5.350 4.340 0.005 0.000 0.256 369 L C -1.216 176.007 176.870 0.589 0.000 1.006 369 L CA -0.751 54.347 54.840 0.431 0.000 0.832 369 L CB 0.840 43.011 42.059 0.187 0.000 1.421 369 L HN 1.125 nan 8.230 nan 0.000 0.410 370 W N 0.240 121.701 121.300 0.269 0.000 3.025 370 W HA 0.892 5.554 4.660 0.005 0.000 0.343 370 W C -0.420 176.319 176.519 0.366 0.000 1.246 370 W CA -0.090 57.423 57.345 0.280 0.000 1.178 370 W CB 0.885 30.480 29.460 0.224 0.000 1.463 370 W HN 1.117 nan 8.180 nan 0.000 0.578 371 G N 0.264 109.367 108.800 0.504 0.000 2.339 371 G HA2 0.186 4.149 3.960 0.005 0.000 0.275 371 G HA3 0.186 4.149 3.960 0.005 0.000 0.275 371 G C -1.648 173.446 174.900 0.323 0.000 1.323 371 G CA -0.780 44.562 45.100 0.403 0.000 0.927 371 G HN 0.621 nan 8.290 nan 0.000 0.486 372 D N 1.001 121.565 120.400 0.274 0.000 2.357 372 D HA 0.385 5.028 4.640 0.005 0.000 0.242 372 D C -1.196 175.137 176.300 0.055 0.000 1.153 372 D CA -1.148 52.917 54.000 0.108 0.000 0.918 372 D CB 1.292 42.139 40.800 0.078 0.000 1.181 372 D HN -0.022 nan 8.370 nan 0.000 0.435 373 P HA -0.149 nan 4.420 nan 0.000 0.214 373 P C 0.775 178.105 177.300 0.049 0.000 1.163 373 P CA 1.310 64.041 63.100 -0.615 0.000 0.889 373 P CB 0.323 31.548 31.700 -0.792 0.000 0.790 374 D N -1.754 118.779 120.400 0.223 0.000 2.144 374 D HA -0.130 4.514 4.640 0.005 0.000 0.200 374 D C 1.820 178.324 176.300 0.340 0.000 0.978 374 D CA 0.884 55.090 54.000 0.343 0.000 0.833 374 D CB -0.569 40.396 40.800 0.275 0.000 0.961 374 D HN 0.140 nan 8.370 nan 0.000 0.470 375 F N 1.979 122.041 119.950 0.185 0.000 2.146 375 F HA -0.186 4.344 4.527 0.005 0.000 0.298 375 F C 2.126 178.038 175.800 0.188 0.000 1.096 375 F CA 0.963 59.060 58.000 0.162 0.000 1.275 375 F CB -0.353 38.730 39.000 0.138 0.000 1.008 375 F HN -0.265 nan 8.300 nan 0.000 0.480 376 V N 2.363 122.332 119.914 0.091 0.000 2.295 376 V HA -0.368 3.755 4.120 0.005 0.000 0.246 376 V C 2.619 178.788 176.094 0.124 0.000 1.049 376 V CA 2.295 64.628 62.300 0.056 0.000 1.024 376 V CB -0.904 31.131 31.823 0.354 0.000 0.648 376 V HN 0.621 nan 8.190 nan 0.000 0.447 377 M N 0.485 120.288 119.600 0.338 0.000 2.175 377 M HA 0.033 4.516 4.480 0.005 0.000 0.264 377 M C 2.091 178.562 176.300 0.284 0.000 1.063 377 M CA 2.409 57.891 55.300 0.303 0.000 1.119 377 M CB -1.172 31.653 32.600 0.375 0.000 1.377 377 M HN 0.195 nan 8.290 nan 0.000 0.415 378 G N 1.421 110.396 108.800 0.292 0.000 2.418 378 G HA2 -0.170 3.793 3.960 0.005 0.000 0.217 378 G HA3 -0.170 3.793 3.960 0.005 0.000 0.217 378 G C 1.416 176.267 174.900 -0.082 0.000 1.158 378 G CA 0.928 46.145 45.100 0.194 0.000 0.771 378 G HN 0.406 nan 8.290 nan 0.000 0.545 379 L N 0.774 121.873 121.223 -0.208 0.000 2.017 379 L HA -0.018 4.325 4.340 0.005 0.000 0.208 379 L C 3.006 179.778 176.870 -0.164 0.000 1.073 379 L CA 1.358 56.043 54.840 -0.258 0.000 0.745 379 L CB -0.594 41.151 42.059 -0.524 0.000 0.894 379 L HN 0.091 nan 8.230 nan 0.000 0.432 380 V N -0.162 119.679 119.914 -0.122 0.000 2.282 380 V HA -0.349 3.774 4.120 0.005 0.000 0.249 380 V C 2.671 178.681 176.094 -0.140 0.000 1.057 380 V CA 2.130 64.377 62.300 -0.089 0.000 1.032 380 V CB -0.723 31.082 31.823 -0.029 0.000 0.645 380 V HN 0.484 nan 8.190 nan 0.000 0.447 381 K N 0.110 120.380 120.400 -0.216 0.000 2.009 381 K HA -0.219 4.105 4.320 0.005 0.000 0.210 381 K C 1.949 178.385 176.600 -0.273 0.000 1.049 381 K CA 1.967 58.014 56.287 -0.401 0.000 0.929 381 K CB -0.740 31.119 32.500 -1.067 0.000 0.714 381 K HN 0.330 nan 8.250 nan 0.000 0.440 382 F N 0.960 120.684 119.950 -0.377 0.000 2.134 382 F HA -0.047 4.483 4.527 0.006 0.000 0.299 382 F C 1.693 177.344 175.800 -0.249 0.000 1.097 382 F CA 1.234 59.057 58.000 -0.294 0.000 1.264 382 F CB -0.464 38.383 39.000 -0.256 0.000 1.001 382 F HN 0.019 nan 8.300 nan 0.000 0.479 383 L N -0.326 120.702 121.223 -0.326 0.000 2.013 383 L HA -0.307 4.036 4.340 0.005 0.000 0.212 383 L C 2.544 179.209 176.870 -0.342 0.000 1.073 383 L CA 1.617 56.222 54.840 -0.391 0.000 0.753 383 L CB -0.847 41.045 42.059 -0.278 0.000 0.890 383 L HN 0.204 nan 8.230 nan 0.000 0.432 384 L N -0.767 120.311 121.223 -0.242 0.000 2.083 384 L HA -0.223 4.120 4.340 0.005 0.000 0.209 384 L C 2.439 179.150 176.870 -0.265 0.000 1.083 384 L CA 1.272 55.995 54.840 -0.195 0.000 0.752 384 L CB -0.528 41.480 42.059 -0.086 0.000 0.899 384 L HN 0.285 nan 8.230 nan 0.000 0.433 385 E N 0.077 120.117 120.200 -0.266 0.000 2.204 385 E HA -0.174 4.179 4.350 0.005 0.000 0.195 385 E C 2.058 178.464 176.600 -0.322 0.000 0.990 385 E CA 0.846 57.105 56.400 -0.234 0.000 0.821 385 E CB -0.029 29.587 29.700 -0.140 0.000 0.750 385 E HN 0.504 nan 8.360 nan 0.000 0.477 386 L N -0.580 120.358 121.223 -0.475 0.000 2.591 386 L HA 0.142 4.486 4.340 0.005 0.000 0.228 386 L C 1.271 177.914 176.870 -0.379 0.000 1.133 386 L CA 0.293 54.871 54.840 -0.438 0.000 0.880 386 L CB 0.112 41.828 42.059 -0.572 0.000 1.033 386 L HN 0.272 nan 8.230 nan 0.000 0.450 387 G N -0.424 108.015 108.800 -0.601 0.000 2.136 387 G HA2 -0.252 3.711 3.960 0.005 0.000 0.242 387 G HA3 -0.252 3.711 3.960 0.005 0.000 0.242 387 G C 0.170 174.563 174.900 -0.845 0.000 0.989 387 G CA 0.024 44.455 45.100 -1.115 0.000 0.682 387 G HN 0.343 nan 8.290 nan 0.000 0.522 388 C N 0.310 119.341 119.300 -0.448 0.000 2.351 388 C HA 0.656 5.119 4.460 0.005 0.000 0.359 388 C C 0.571 175.559 174.990 -0.004 0.000 1.193 388 C CA -0.737 58.218 59.018 -0.106 0.000 2.270 388 C CB 1.305 29.078 27.740 0.055 0.000 2.369 388 C HN 0.515 nan 8.230 nan 0.000 0.553 389 E N 2.212 122.487 120.200 0.126 0.000 2.073 389 E HA 0.217 4.570 4.350 0.005 0.000 0.269 389 E C -2.486 174.205 176.600 0.152 0.000 0.917 389 E CA -1.400 55.073 56.400 0.123 0.000 0.757 389 E CB 0.982 30.729 29.700 0.078 0.000 1.111 389 E HN 0.410 nan 8.360 nan 0.000 0.410 390 P HA 0.025 nan 4.420 nan 0.000 0.252 390 P C 0.702 178.048 177.300 0.076 0.000 1.727 390 P CA -0.020 63.157 63.100 0.128 0.000 1.134 390 P CB 0.532 32.276 31.700 0.073 0.000 1.876 391 V N 1.919 121.840 119.914 0.011 0.000 2.307 391 V HA -0.134 3.990 4.120 0.005 0.000 0.245 391 V C 0.954 176.959 176.094 -0.150 0.000 1.045 391 V CA 1.621 63.822 62.300 -0.165 0.000 1.024 391 V CB -0.940 30.649 31.823 -0.390 0.000 0.651 391 V HN 0.526 nan 8.190 nan 0.000 0.449 392 H N -0.065 119.142 119.070 0.228 0.000 2.638 392 H HA 0.541 5.100 4.556 0.005 0.000 0.303 392 H C -0.615 174.916 175.328 0.338 0.000 1.034 392 H CA -0.637 55.596 56.048 0.309 0.000 1.225 392 H CB 0.834 30.734 29.762 0.229 0.000 1.394 392 H HN 0.256 nan 8.280 nan 0.000 0.477 393 I N 4.497 125.358 120.570 0.485 0.000 2.355 393 I HA 0.243 4.416 4.170 0.005 0.000 0.288 393 I C -0.369 176.060 176.117 0.520 0.000 0.999 393 I CA -0.424 61.126 61.300 0.416 0.000 1.163 393 I CB 1.913 40.073 38.000 0.266 0.000 1.316 393 I HN 0.253 nan 8.210 nan 0.000 0.454 394 L N 7.237 128.760 121.223 0.501 0.000 2.406 394 L HA 0.590 4.933 4.340 0.005 0.000 0.272 394 L C -1.362 175.761 176.870 0.423 0.000 0.980 394 L CA -0.208 54.907 54.840 0.458 0.000 0.831 394 L CB 1.626 43.888 42.059 0.338 0.000 1.253 394 L HN 0.747 nan 8.230 nan 0.000 0.406 395 C N 3.929 123.434 119.300 0.341 0.000 2.437 395 C HA 0.306 4.770 4.460 0.005 0.000 0.307 395 C C 1.345 176.438 174.990 0.171 0.000 1.093 395 C CA -0.443 58.671 59.018 0.161 0.000 1.463 395 C CB -0.134 27.448 27.740 -0.263 0.000 1.926 395 C HN 1.101 nan 8.230 nan 0.000 0.420 396 H N 3.630 122.756 119.070 0.094 0.000 2.353 396 H HA -0.122 4.437 4.556 0.005 0.000 0.298 396 H C 1.490 176.830 175.328 0.020 0.000 1.103 396 H CA 1.999 58.086 56.048 0.065 0.000 1.293 396 H CB 0.446 30.246 29.762 0.064 0.000 1.372 396 H HN 0.807 nan 8.280 nan 0.000 0.501 397 N N 0.579 119.316 118.700 0.062 0.000 2.327 397 N HA 0.081 4.825 4.740 0.005 0.000 0.231 397 N C 0.287 175.713 175.510 -0.140 0.000 1.130 397 N CA 0.324 53.328 53.050 -0.077 0.000 0.845 397 N CB -0.002 38.401 38.487 -0.141 0.000 1.073 397 N HN 0.212 nan 8.380 nan 0.000 0.496 398 G N 0.458 109.170 108.800 -0.147 0.000 2.528 398 G HA2 0.399 4.362 3.960 0.005 0.000 0.289 398 G HA3 0.399 4.362 3.960 0.005 0.000 0.289 398 G C -0.172 174.733 174.900 0.009 0.000 1.192 398 G CA -0.564 44.378 45.100 -0.263 0.000 0.921 398 G HN 0.552 nan 8.290 nan 0.000 0.512 399 N N -1.900 116.868 118.700 0.114 0.000 2.577 399 N HA 0.290 5.033 4.740 0.005 0.000 0.285 399 N C 0.681 176.325 175.510 0.223 0.000 1.309 399 N CA -0.995 52.159 53.050 0.174 0.000 0.798 399 N CB 1.636 40.229 38.487 0.176 0.000 1.463 399 N HN 0.350 nan 8.380 nan 0.000 0.518 400 K N 0.018 120.519 120.400 0.168 0.000 2.032 400 K HA -0.079 4.244 4.320 0.005 0.000 0.209 400 K C 1.617 178.291 176.600 0.123 0.000 1.048 400 K CA 1.467 57.832 56.287 0.130 0.000 0.927 400 K CB -0.176 32.387 32.500 0.105 0.000 0.712 400 K HN 0.440 nan 8.250 nan 0.000 0.441 401 R N -0.384 120.228 120.500 0.186 0.000 2.096 401 R HA -0.173 4.170 4.340 0.005 0.000 0.235 401 R C 2.067 178.426 176.300 0.098 0.000 1.127 401 R CA 1.623 57.868 56.100 0.241 0.000 0.968 401 R CB -0.336 30.208 30.300 0.408 0.000 0.861 401 R HN 0.383 nan 8.270 nan 0.000 0.440 402 W N 2.272 123.370 121.300 -0.337 0.000 2.358 402 W HA -0.188 4.475 4.660 0.005 0.000 0.303 402 W C 2.132 178.351 176.519 -0.499 0.000 1.208 402 W CA 1.432 58.173 57.345 -1.007 0.000 1.274 402 W CB -0.067 28.896 29.460 -0.828 0.000 1.138 402 W HN -0.089 nan 8.180 nan 0.000 0.515 403 K N 0.691 120.971 120.400 -0.200 0.000 2.026 403 K HA -0.228 4.095 4.320 0.005 0.000 0.208 403 K C 2.185 178.585 176.600 -0.333 0.000 1.048 403 K CA 1.655 57.750 56.287 -0.319 0.000 0.929 403 K CB -0.318 32.169 32.500 -0.021 0.000 0.713 403 K HN -0.091 nan 8.250 nan 0.000 0.439 404 K N 0.461 120.752 120.400 -0.183 0.000 2.044 404 K HA -0.187 4.137 4.320 0.005 0.000 0.210 404 K C 2.191 178.692 176.600 -0.165 0.000 1.049 404 K CA 1.535 57.749 56.287 -0.121 0.000 0.927 404 K CB -0.517 31.969 32.500 -0.023 0.000 0.713 404 K HN 0.320 nan 8.250 nan 0.000 0.443 405 A N 1.092 123.773 122.820 -0.232 0.000 1.865 405 A HA -0.156 4.168 4.320 0.005 0.000 0.217 405 A C 2.535 179.955 177.584 -0.275 0.000 1.191 405 A CA 2.075 53.995 52.037 -0.194 0.000 0.623 405 A CB -0.809 18.072 19.000 -0.199 0.000 0.826 405 A HN 0.095 nan 8.150 nan 0.000 0.444 406 V N 0.629 120.211 119.914 -0.553 0.000 2.407 406 V HA -0.227 3.896 4.120 0.005 0.000 0.248 406 V C 2.106 178.040 176.094 -0.267 0.000 1.055 406 V CA 2.195 64.211 62.300 -0.474 0.000 1.049 406 V CB -0.891 30.436 31.823 -0.827 0.000 0.662 406 V HN 0.486 nan 8.190 nan 0.000 0.455 407 D N 0.548 120.797 120.400 -0.252 0.000 2.144 407 D HA -0.120 4.523 4.640 0.005 0.000 0.199 407 D C 2.215 178.459 176.300 -0.093 0.000 0.984 407 D CA 1.621 55.530 54.000 -0.151 0.000 0.834 407 D CB -0.223 40.496 40.800 -0.134 0.000 0.955 407 D HN 0.461 nan 8.370 nan 0.000 0.465 408 A N 0.584 123.356 122.820 -0.081 0.000 1.898 408 A HA -0.095 4.228 4.320 0.005 0.000 0.216 408 A C 2.363 179.942 177.584 -0.009 0.000 1.181 408 A CA 0.675 52.693 52.037 -0.032 0.000 0.620 408 A CB -0.614 18.380 19.000 -0.011 0.000 0.819 408 A HN 0.171 nan 8.150 nan 0.000 0.442 409 I N -0.287 120.279 120.570 -0.006 0.000 2.208 409 I HA -0.283 3.891 4.170 0.005 0.000 0.245 409 I C 2.361 178.478 176.117 -0.001 0.000 1.097 409 I CA 1.204 62.522 61.300 0.030 0.000 1.363 409 I CB -0.339 37.697 38.000 0.060 0.000 1.051 409 I HN 0.292 nan 8.210 nan 0.000 0.413 410 L N 0.413 121.617 121.223 -0.032 0.000 2.046 410 L HA -0.197 4.146 4.340 0.005 0.000 0.208 410 L C 2.790 179.648 176.870 -0.019 0.000 1.077 410 L CA 1.394 56.217 54.840 -0.028 0.000 0.747 410 L CB -0.723 41.307 42.059 -0.048 0.000 0.896 410 L HN 0.233 nan 8.230 nan 0.000 0.432 411 A N -0.063 122.742 122.820 -0.024 0.000 2.015 411 A HA -0.031 4.292 4.320 0.005 0.000 0.219 411 A C 2.154 179.732 177.584 -0.010 0.000 1.163 411 A CA 1.343 53.368 52.037 -0.021 0.000 0.646 411 A CB -0.562 18.425 19.000 -0.023 0.000 0.806 411 A HN 0.365 nan 8.150 nan 0.000 0.448 412 A N -0.911 121.910 122.820 0.002 0.000 2.310 412 A HA 0.490 4.813 4.320 0.005 0.000 0.230 412 A C 0.656 178.250 177.584 0.016 0.000 1.294 412 A CA 0.756 52.800 52.037 0.013 0.000 0.898 412 A CB -0.597 18.420 19.000 0.029 0.000 0.917 412 A HN 0.509 nan 8.150 nan 0.000 0.491 413 S N -0.625 115.081 115.700 0.009 0.000 2.562 413 S HA 0.498 4.971 4.470 0.005 0.000 0.274 413 S C -2.568 172.017 174.600 -0.025 0.000 1.160 413 S CA -0.780 57.435 58.200 0.025 0.000 0.933 413 S CB 1.552 64.796 63.200 0.075 0.000 1.100 413 S HN 0.036 nan 8.310 nan 0.000 0.468 414 P HA -0.001 nan 4.420 nan 0.000 0.230 414 P C 0.474 177.573 177.300 -0.336 0.000 1.158 414 P CA 0.841 63.795 63.100 -0.243 0.000 0.769 414 P CB -0.161 31.331 31.700 -0.347 0.000 0.807 415 Y N -0.272 120.002 120.300 -0.043 0.000 2.511 415 Y HA 0.253 4.806 4.550 0.005 0.000 0.279 415 Y C 2.539 178.408 175.900 -0.052 0.000 1.157 415 Y CA 0.813 58.878 58.100 -0.059 0.000 1.300 415 Y CB -0.700 37.717 38.460 -0.071 0.000 1.052 415 Y HN -0.014 nan 8.280 nan 0.000 0.529 416 G N -0.682 108.152 108.800 0.056 0.000 3.189 416 G HA2 -0.023 3.940 3.960 0.005 0.000 0.225 416 G HA3 -0.023 3.940 3.960 0.005 0.000 0.225 416 G C 1.444 176.334 174.900 -0.016 0.000 1.159 416 G CA -0.154 44.956 45.100 0.016 0.000 0.763 416 G HN 0.256 nan 8.290 nan 0.000 0.549 417 K N 0.563 120.943 120.400 -0.034 0.000 2.148 417 K HA -0.012 4.311 4.320 0.005 0.000 0.204 417 K C 1.096 177.674 176.600 -0.037 0.000 1.050 417 K CA 0.769 57.028 56.287 -0.046 0.000 0.942 417 K CB 0.121 32.580 32.500 -0.068 0.000 0.724 417 K HN 0.138 nan 8.250 nan 0.000 0.446 418 N N 0.045 118.726 118.700 -0.031 0.000 2.238 418 N HA 0.102 4.845 4.740 0.005 0.000 0.222 418 N C -0.717 174.776 175.510 -0.029 0.000 1.133 418 N CA 0.023 53.055 53.050 -0.030 0.000 0.854 418 N CB 1.091 39.557 38.487 -0.034 0.000 1.041 418 N HN 0.041 nan 8.380 nan 0.000 0.510 419 A N 0.357 123.164 122.820 -0.022 0.000 2.310 419 A HA 0.676 4.999 4.320 0.005 0.000 0.299 419 A C 0.067 177.639 177.584 -0.020 0.000 1.147 419 A CA 0.025 52.056 52.037 -0.010 0.000 0.818 419 A CB 0.700 19.698 19.000 -0.004 0.000 1.096 419 A HN 0.033 nan 8.150 nan 0.000 0.495 420 T N 1.308 115.869 114.554 0.010 0.000 2.881 420 T HA 0.491 4.844 4.350 0.005 0.000 0.290 420 T C -0.726 173.879 174.700 -0.157 0.000 1.000 420 T CA -0.363 61.664 62.100 -0.122 0.000 0.978 420 T CB 1.446 70.211 68.868 -0.170 0.000 0.997 420 T HN 0.451 nan 8.240 nan 0.000 0.443 421 V N 3.730 123.486 119.914 -0.263 0.000 2.427 421 V HA 0.474 4.597 4.120 0.005 0.000 0.286 421 V C -1.157 174.783 176.094 -0.256 0.000 1.034 421 V CA -0.709 61.518 62.300 -0.123 0.000 0.893 421 V CB 0.543 32.296 31.823 -0.116 0.000 0.982 421 V HN 0.803 nan 8.190 nan 0.000 0.452 422 Y N 5.146 125.567 120.300 0.202 0.000 2.364 422 Y HA 0.730 5.283 4.550 0.005 0.000 0.340 422 Y C 0.232 176.262 175.900 0.217 0.000 0.975 422 Y CA -0.860 57.352 58.100 0.186 0.000 1.089 422 Y CB 1.731 40.298 38.460 0.179 0.000 1.192 422 Y HN 0.621 nan 8.280 nan 0.000 0.454 423 I N -1.189 119.562 120.570 0.302 0.000 2.689 423 I HA 0.884 5.057 4.170 0.005 0.000 0.299 423 I C 0.727 176.959 176.117 0.192 0.000 1.059 423 I CA -0.919 60.533 61.300 0.253 0.000 1.055 423 I CB 2.252 40.402 38.000 0.250 0.000 1.243 423 I HN 0.728 nan 8.210 nan 0.000 0.425 424 G N 3.048 111.974 108.800 0.210 0.000 2.184 424 G HA2 -0.202 3.761 3.960 0.005 0.000 0.264 424 G HA3 -0.202 3.761 3.960 0.005 0.000 0.264 424 G C 0.064 175.018 174.900 0.090 0.000 0.975 424 G CA 0.017 45.254 45.100 0.229 0.000 0.642 424 G HN 0.644 nan 8.290 nan 0.000 0.536 425 K N 1.088 121.466 120.400 -0.036 0.000 2.156 425 K HA 0.590 4.913 4.320 0.005 0.000 0.250 425 K C 0.019 176.403 176.600 -0.361 0.000 0.955 425 K CA -0.154 56.021 56.287 -0.187 0.000 0.855 425 K CB 1.879 34.216 32.500 -0.272 0.000 1.101 425 K HN 0.459 nan 8.250 nan 0.000 0.434 426 D N -0.482 119.751 120.400 -0.279 0.000 2.592 426 D HA 0.219 4.862 4.640 0.005 0.000 0.259 426 D C 1.082 177.217 176.300 -0.276 0.000 1.144 426 D CA -0.755 52.985 54.000 -0.434 0.000 1.080 426 D CB 0.407 40.938 40.800 -0.447 0.000 1.225 426 D HN 0.252 nan 8.370 nan 0.000 0.619 427 L N -0.869 120.185 121.223 -0.281 0.000 2.376 427 L HA 0.023 4.366 4.340 0.005 0.000 0.219 427 L C 1.791 178.556 176.870 -0.176 0.000 1.133 427 L CA 0.390 55.032 54.840 -0.330 0.000 0.816 427 L CB -0.242 41.598 42.059 -0.364 0.000 0.933 427 L HN 0.482 nan 8.230 nan 0.000 0.449 428 W N 0.738 121.847 121.300 -0.319 0.000 2.476 428 W HA -0.130 4.533 4.660 0.005 0.000 0.281 428 W C 2.195 178.530 176.519 -0.306 0.000 1.230 428 W CA 1.209 58.384 57.345 -0.283 0.000 1.287 428 W CB -0.080 29.191 29.460 -0.315 0.000 1.108 428 W HN 0.300 nan 8.180 nan 0.000 0.567 429 H N -0.115 118.783 119.070 -0.287 0.000 2.321 429 H HA -0.222 4.337 4.556 0.005 0.000 0.300 429 H C 2.109 177.229 175.328 -0.347 0.000 1.087 429 H CA 1.966 57.711 56.048 -0.504 0.000 1.319 429 H CB -0.447 28.812 29.762 -0.838 0.000 1.379 429 H HN 0.015 nan 8.280 nan 0.000 0.501 430 L N 1.070 122.155 121.223 -0.229 0.000 2.131 430 L HA -0.133 4.210 4.340 0.005 0.000 0.210 430 L C 2.378 179.079 176.870 -0.283 0.000 1.092 430 L CA 1.409 56.089 54.840 -0.266 0.000 0.759 430 L CB -0.536 41.339 42.059 -0.307 0.000 0.903 430 L HN 0.108 nan 8.230 nan 0.000 0.435 431 R N -1.121 119.184 120.500 -0.326 0.000 2.094 431 R HA -0.183 4.160 4.340 0.005 0.000 0.239 431 R C 2.306 178.462 176.300 -0.239 0.000 1.137 431 R CA 1.891 57.781 56.100 -0.350 0.000 0.943 431 R CB -0.330 29.643 30.300 -0.544 0.000 0.850 431 R HN 0.404 nan 8.270 nan 0.000 0.433 432 S N 0.879 116.441 115.700 -0.229 0.000 2.359 432 S HA -0.136 4.337 4.470 0.005 0.000 0.224 432 S C 1.915 176.478 174.600 -0.062 0.000 1.035 432 S CA 1.321 59.484 58.200 -0.061 0.000 1.018 432 S CB -0.223 62.982 63.200 0.009 0.000 0.876 432 S HN 0.282 nan 8.310 nan 0.000 0.448 433 L N 1.439 122.555 121.223 -0.179 0.000 2.079 433 L HA -0.101 4.242 4.340 0.005 0.000 0.210 433 L C 2.412 179.076 176.870 -0.343 0.000 1.081 433 L CA 1.190 55.798 54.840 -0.386 0.000 0.752 433 L CB -0.861 40.743 42.059 -0.758 0.000 0.896 433 L HN 0.350 nan 8.230 nan 0.000 0.433 434 V N -5.002 114.746 119.914 -0.278 0.000 3.141 434 V HA -0.123 4.000 4.120 0.005 0.000 0.265 434 V C 2.050 178.014 176.094 -0.218 0.000 1.126 434 V CA 1.010 63.200 62.300 -0.184 0.000 1.141 434 V CB -0.733 30.961 31.823 -0.216 0.000 0.743 434 V HN 0.144 nan 8.190 nan 0.000 0.492 435 F N 2.485 122.365 119.950 -0.116 0.000 2.220 435 F HA 0.065 4.595 4.527 0.004 0.000 0.290 435 F C 2.826 178.571 175.800 -0.092 0.000 1.080 435 F CA 1.848 59.771 58.000 -0.127 0.000 1.318 435 F CB -0.865 37.995 39.000 -0.233 0.000 1.063 435 F HN 0.316 nan 8.300 nan 0.000 0.498 436 T N -3.586 111.029 114.554 0.101 0.000 3.014 436 T HA -0.025 4.328 4.350 0.005 0.000 0.263 436 T C 0.486 175.226 174.700 0.066 0.000 1.078 436 T CA 0.989 63.115 62.100 0.044 0.000 1.135 436 T CB -0.063 68.798 68.868 -0.011 0.000 0.895 436 T HN 0.020 nan 8.240 nan 0.000 0.480 437 D N 0.923 121.385 120.400 0.104 0.000 2.656 437 D HA 0.200 4.843 4.640 0.005 0.000 0.303 437 D C -0.702 175.740 176.300 0.238 0.000 1.199 437 D CA -0.505 53.601 54.000 0.177 0.000 0.797 437 D CB 0.358 41.320 40.800 0.271 0.000 1.170 437 D HN 0.204 nan 8.370 nan 0.000 0.509 438 K N 2.715 123.194 120.400 0.133 0.000 2.436 438 K HA 0.128 4.452 4.320 0.005 0.000 0.282 438 K C -2.190 174.441 176.600 0.051 0.000 1.044 438 K CA -0.770 55.570 56.287 0.088 0.000 1.028 438 K CB 0.609 33.160 32.500 0.085 0.000 0.919 438 K HN 0.244 nan 8.250 nan 0.000 0.474 439 P HA 0.179 nan 4.420 nan 0.000 0.284 439 P C -0.389 176.829 177.300 -0.137 0.000 1.292 439 P CA -0.351 62.727 63.100 -0.036 0.000 0.800 439 P CB 0.784 32.508 31.700 0.039 0.000 1.188 440 D N -1.295 118.964 120.400 -0.236 0.000 2.240 440 D HA 0.119 4.762 4.640 0.005 0.000 0.206 440 D C 0.208 176.040 176.300 -0.780 0.000 0.963 440 D CA 1.432 55.173 54.000 -0.432 0.000 0.863 440 D CB 0.048 40.667 40.800 -0.302 0.000 0.973 440 D HN 0.284 nan 8.370 nan 0.000 0.501 441 F N -0.681 119.146 119.950 -0.205 0.000 2.645 441 F HA 0.412 4.943 4.527 0.006 0.000 0.310 441 F C -0.275 175.616 175.800 0.152 0.000 1.102 441 F CA -0.966 57.024 58.000 -0.016 0.000 0.952 441 F CB 1.615 40.645 39.000 0.050 0.000 1.326 441 F HN -0.436 nan 8.300 nan 0.000 0.456 442 M N 2.843 122.695 119.600 0.420 0.000 2.336 442 M HA 0.557 5.040 4.480 0.005 0.000 0.342 442 M C -1.182 175.320 176.300 0.337 0.000 1.128 442 M CA -0.445 55.106 55.300 0.419 0.000 1.016 442 M CB 1.873 34.738 32.600 0.442 0.000 1.665 442 M HN 0.353 nan 8.290 nan 0.000 0.445 443 I N 2.295 122.997 120.570 0.221 0.000 2.355 443 I HA 0.776 4.949 4.170 0.005 0.000 0.288 443 I C 0.354 176.242 176.117 -0.382 0.000 0.999 443 I CA -0.278 61.020 61.300 -0.004 0.000 1.163 443 I CB 1.461 39.448 38.000 -0.021 0.000 1.316 443 I HN 0.865 nan 8.210 nan 0.000 0.454 444 G N 4.614 113.081 108.800 -0.554 0.000 2.427 444 G HA2 0.201 4.164 3.960 0.005 0.000 0.306 444 G HA3 0.201 4.164 3.960 0.005 0.000 0.306 444 G C -1.648 172.918 174.900 -0.556 0.000 1.280 444 G CA -0.748 43.612 45.100 -1.232 0.000 0.837 444 G HN 0.590 nan 8.290 nan 0.000 0.482 445 N N -0.968 117.491 118.700 -0.401 0.000 2.405 445 N HA 0.377 5.120 4.740 0.005 0.000 0.269 445 N C 1.227 176.732 175.510 -0.007 0.000 1.249 445 N CA 0.321 53.287 53.050 -0.141 0.000 0.974 445 N CB 0.848 39.254 38.487 -0.136 0.000 1.204 445 N HN 0.256 nan 8.380 nan 0.000 0.565 446 S N -1.249 114.308 115.700 -0.238 0.000 2.419 446 S HA -0.113 4.360 4.470 0.005 0.000 0.235 446 S C 1.225 175.747 174.600 -0.130 0.000 1.019 446 S CA 0.833 58.892 58.200 -0.236 0.000 0.982 446 S CB -0.759 62.216 63.200 -0.375 0.000 0.789 446 S HN 0.520 nan 8.310 nan 0.000 0.490 447 Y N 1.643 122.021 120.300 0.131 0.000 2.315 447 Y HA -0.049 4.504 4.550 0.005 0.000 0.288 447 Y C 2.583 178.631 175.900 0.246 0.000 1.154 447 Y CA 0.366 58.612 58.100 0.243 0.000 1.229 447 Y CB -1.222 37.393 38.460 0.259 0.000 0.980 447 Y HN 0.329 nan 8.280 nan 0.000 0.540 448 G N 0.726 109.821 108.800 0.491 0.000 2.479 448 G HA2 -0.297 3.666 3.960 0.005 0.000 0.220 448 G HA3 -0.297 3.666 3.960 0.005 0.000 0.220 448 G C 1.712 176.736 174.900 0.208 0.000 1.115 448 G CA 1.059 46.433 45.100 0.456 0.000 0.757 448 G HN 0.556 nan 8.290 nan 0.000 0.560 449 K N -0.434 119.973 120.400 0.011 0.000 2.147 449 K HA -0.027 4.296 4.320 0.005 0.000 0.205 449 K C 1.817 178.341 176.600 -0.127 0.000 1.049 449 K CA 1.071 57.274 56.287 -0.140 0.000 0.936 449 K CB -0.451 31.849 32.500 -0.333 0.000 0.722 449 K HN 0.261 nan 8.250 nan 0.000 0.446 450 F N 1.750 121.782 119.950 0.137 0.000 2.407 450 F HA 0.109 4.639 4.527 0.005 0.000 0.299 450 F C 2.022 177.891 175.800 0.116 0.000 1.097 450 F CA 0.340 58.416 58.000 0.128 0.000 1.422 450 F CB -0.234 38.858 39.000 0.154 0.000 1.067 450 F HN -0.074 nan 8.300 nan 0.000 0.539 451 I N -0.564 120.143 120.570 0.229 0.000 2.333 451 I HA -0.232 3.941 4.170 0.005 0.000 0.246 451 I C 2.519 178.663 176.117 0.046 0.000 1.106 451 I CA 1.015 62.371 61.300 0.093 0.000 1.411 451 I CB -0.529 37.474 38.000 0.005 0.000 1.082 451 I HN 0.153 nan 8.210 nan 0.000 0.420 452 Q N 1.429 121.270 119.800 0.069 0.000 2.084 452 Q HA -0.242 4.101 4.340 0.005 0.000 0.202 452 Q C 2.484 178.529 176.000 0.076 0.000 0.978 452 Q CA 1.378 57.209 55.803 0.047 0.000 0.844 452 Q CB -0.088 28.681 28.738 0.052 0.000 0.898 452 Q HN 0.274 nan 8.270 nan 0.000 0.426 453 R N 0.486 121.050 120.500 0.106 0.000 2.091 453 R HA -0.177 4.166 4.340 0.005 0.000 0.238 453 R C 1.147 177.561 176.300 0.191 0.000 1.136 453 R CA 2.031 58.210 56.100 0.132 0.000 0.959 453 R CB -0.351 30.045 30.300 0.159 0.000 0.856 453 R HN 0.374 nan 8.270 nan 0.000 0.437 454 D N -0.163 120.385 120.400 0.247 0.000 2.097 454 D HA -0.118 4.525 4.640 0.005 0.000 0.197 454 D C 1.933 178.561 176.300 0.546 0.000 0.984 454 D CA 2.244 56.501 54.000 0.428 0.000 0.826 454 D CB -0.481 40.584 40.800 0.442 0.000 0.973 454 D HN 0.476 nan 8.370 nan 0.000 0.460 455 T N -0.178 114.500 114.554 0.207 0.000 2.746 455 T HA -0.169 4.184 4.350 0.005 0.000 0.267 455 T C 2.037 176.904 174.700 0.278 0.000 1.039 455 T CA 0.835 62.998 62.100 0.105 0.000 1.142 455 T CB -0.610 68.160 68.868 -0.164 0.000 0.866 455 T HN 0.064 nan 8.240 nan 0.000 0.444 456 L N 1.098 122.445 121.223 0.207 0.000 2.083 456 L HA -0.062 4.281 4.340 0.005 0.000 0.209 456 L C 2.480 179.493 176.870 0.238 0.000 1.083 456 L CA 1.866 56.818 54.840 0.188 0.000 0.752 456 L CB -1.136 40.996 42.059 0.122 0.000 0.899 456 L HN 0.501 nan 8.230 nan 0.000 0.433 457 H N -0.423 118.735 119.070 0.146 0.000 2.421 457 H HA -0.200 4.359 4.556 0.006 0.000 0.298 457 H C 2.169 177.571 175.328 0.122 0.000 1.087 457 H CA 1.637 57.698 56.048 0.020 0.000 1.330 457 H CB 0.351 29.973 29.762 -0.234 0.000 1.388 457 H HN 0.405 nan 8.280 nan 0.000 0.526 458 K N 0.182 120.785 120.400 0.339 0.000 2.097 458 K HA -0.001 4.322 4.320 0.005 0.000 0.205 458 K C 0.218 176.984 176.600 0.276 0.000 1.050 458 K CA 1.014 57.478 56.287 0.295 0.000 0.938 458 K CB 0.234 32.904 32.500 0.282 0.000 0.718 458 K HN 0.421 nan 8.250 nan 0.000 0.442 459 G N -0.086 108.956 108.800 0.403 0.000 2.368 459 G HA2 -0.016 3.947 3.960 0.005 0.000 0.303 459 G HA3 -0.016 3.947 3.960 0.005 0.000 0.303 459 G C -0.707 174.346 174.900 0.256 0.000 1.590 459 G CA -0.317 45.011 45.100 0.380 0.000 0.938 459 G HN -0.026 nan 8.290 nan 0.000 0.675 460 K N 0.280 120.739 120.400 0.098 0.000 2.152 460 K HA -0.080 4.243 4.320 0.005 0.000 0.206 460 K C 1.966 178.523 176.600 -0.072 0.000 1.048 460 K CA 2.670 58.968 56.287 0.019 0.000 0.933 460 K CB -0.125 32.371 32.500 -0.005 0.000 0.721 460 K HN 0.568 nan 8.250 nan 0.000 0.447 461 E N -0.941 119.132 120.200 -0.210 0.000 2.268 461 E HA -0.087 4.266 4.350 0.005 0.000 0.195 461 E C 1.083 177.373 176.600 -0.518 0.000 0.995 461 E CA 1.091 57.229 56.400 -0.436 0.000 0.836 461 E CB -0.172 29.120 29.700 -0.681 0.000 0.763 461 E HN 0.380 nan 8.360 nan 0.000 0.491 462 F N 0.633 120.589 119.950 0.009 0.000 2.721 462 F HA 0.194 4.724 4.527 0.005 0.000 0.301 462 F C 0.872 176.650 175.800 -0.037 0.000 1.096 462 F CA -0.464 57.542 58.000 0.011 0.000 1.308 462 F CB 0.061 39.119 39.000 0.097 0.000 1.086 462 F HN -0.126 nan 8.300 nan 0.000 0.587 463 E N 1.729 121.987 120.200 0.096 0.000 2.465 463 E HA 0.119 4.473 4.350 0.005 0.000 0.260 463 E C -0.805 175.752 176.600 -0.072 0.000 0.980 463 E CA 0.021 56.434 56.400 0.021 0.000 0.927 463 E CB 0.732 30.440 29.700 0.013 0.000 0.934 463 E HN -0.072 nan 8.360 nan 0.000 0.459 464 V N 7.916 127.778 119.914 -0.086 0.000 2.284 464 V HA 0.247 4.370 4.120 0.005 0.000 0.274 464 V C -2.217 173.842 176.094 -0.059 0.000 1.023 464 V CA -1.854 60.369 62.300 -0.128 0.000 0.808 464 V CB 1.054 32.815 31.823 -0.104 0.000 1.035 464 V HN 0.736 nan 8.190 nan 0.000 0.445 465 P HA 0.061 nan 4.420 nan 0.000 0.266 465 P C -0.466 176.964 177.300 0.216 0.000 1.195 465 P CA -0.207 62.939 63.100 0.076 0.000 0.768 465 P CB 0.581 32.359 31.700 0.130 0.000 0.838 466 L N 5.054 126.388 121.223 0.184 0.000 2.290 466 L HA 0.343 4.686 4.340 0.005 0.000 0.284 466 L C -0.611 176.362 176.870 0.171 0.000 1.078 466 L CA -0.026 54.930 54.840 0.194 0.000 0.815 466 L CB -0.183 41.964 42.059 0.147 0.000 1.162 466 L HN 0.238 nan 8.230 nan 0.000 0.435 467 I N 5.801 126.471 120.570 0.168 0.000 2.312 467 I HA 0.361 4.534 4.170 0.005 0.000 0.290 467 I C 0.167 176.299 176.117 0.025 0.000 1.008 467 I CA -0.509 60.843 61.300 0.086 0.000 1.226 467 I CB 0.752 38.795 38.000 0.072 0.000 1.371 467 I HN 0.503 nan 8.210 nan 0.000 0.468 468 R N 7.469 127.974 120.500 0.010 0.000 2.308 468 R HA 0.556 4.900 4.340 0.005 0.000 0.325 468 R C -0.892 175.416 176.300 0.015 0.000 1.161 468 R CA -0.037 56.053 56.100 -0.017 0.000 1.022 468 R CB 0.256 30.543 30.300 -0.021 0.000 1.091 468 R HN 0.558 nan 8.270 nan 0.000 0.497 469 I N 1.897 122.474 120.570 0.011 0.000 2.512 469 I HA 0.564 4.738 4.170 0.005 0.000 0.287 469 I C 0.536 176.661 176.117 0.013 0.000 1.069 469 I CA -0.504 60.872 61.300 0.126 0.000 1.056 469 I CB 2.169 40.292 38.000 0.204 0.000 1.229 469 I HN 0.798 nan 8.210 nan 0.000 0.429 470 G N 5.172 113.951 108.800 -0.034 0.000 2.250 470 G HA2 0.067 4.030 3.960 0.005 0.000 0.252 470 G HA3 0.067 4.030 3.960 0.005 0.000 0.252 470 G C -1.996 172.743 174.900 -0.268 0.000 1.325 470 G CA -0.700 44.153 45.100 -0.411 0.000 1.091 470 G HN 0.496 nan 8.290 nan 0.000 0.476 471 F N 2.499 122.199 119.950 -0.417 0.000 2.574 471 F HA 0.747 5.278 4.527 0.006 0.000 0.313 471 F C -2.355 173.236 175.800 -0.347 0.000 1.130 471 F CA -1.929 55.794 58.000 -0.462 0.000 0.936 471 F CB 2.735 41.492 39.000 -0.405 0.000 1.219 471 F HN 0.462 nan 8.300 nan 0.000 0.445 472 P HA 0.368 nan 4.420 nan 0.000 0.290 472 P C -1.110 175.546 177.300 -1.072 0.000 1.275 472 P CA -0.430 61.616 63.100 -1.757 0.000 0.841 472 P CB 2.007 32.047 31.700 -2.765 0.000 1.042 473 I N 3.810 124.049 120.570 -0.551 0.000 2.337 473 I HA 0.167 4.340 4.170 0.005 0.000 0.285 473 I C 0.532 176.451 176.117 -0.330 0.000 1.041 473 I CA -0.425 60.638 61.300 -0.395 0.000 1.199 473 I CB -0.104 37.781 38.000 -0.191 0.000 1.370 473 I HN 0.242 nan 8.210 nan 0.000 0.470 474 F N 3.147 122.935 119.950 -0.270 0.000 2.622 474 F HA 0.051 4.581 4.527 0.005 0.000 0.288 474 F C 1.753 177.450 175.800 -0.171 0.000 1.120 474 F CA 0.107 57.957 58.000 -0.250 0.000 1.423 474 F CB -0.122 38.711 39.000 -0.278 0.000 1.127 474 F HN 0.457 nan 8.300 nan 0.000 0.588 475 D N -0.960 119.460 120.400 0.035 0.000 2.363 475 D HA 0.081 4.724 4.640 0.005 0.000 0.214 475 D C 0.547 176.877 176.300 0.051 0.000 1.093 475 D CA 0.231 54.249 54.000 0.029 0.000 0.837 475 D CB 0.224 41.011 40.800 -0.021 0.000 0.948 475 D HN -0.049 nan 8.370 nan 0.000 0.507 476 R N -0.074 120.454 120.500 0.045 0.000 2.854 476 R HA 0.406 4.749 4.340 0.005 0.000 0.271 476 R C -0.556 175.804 176.300 0.100 0.000 0.994 476 R CA -0.600 55.552 56.100 0.088 0.000 0.945 476 R CB 1.196 31.511 30.300 0.024 0.000 1.194 476 R HN 0.236 nan 8.270 nan 0.000 0.476 477 H N 2.048 121.043 119.070 -0.125 0.000 2.467 477 H HA 0.229 4.789 4.556 0.005 0.000 0.326 477 H C -0.072 175.126 175.328 -0.218 0.000 1.094 477 H CA -0.372 55.496 56.048 -0.300 0.000 1.253 477 H CB 1.007 30.555 29.762 -0.358 0.000 1.439 477 H HN 0.639 nan 8.280 nan 0.000 0.479 478 H N 1.491 120.633 119.070 0.119 0.000 3.237 478 H HA -0.166 4.393 4.556 0.005 0.000 0.231 478 H C 1.224 176.467 175.328 -0.141 0.000 1.148 478 H CA 0.551 56.586 56.048 -0.021 0.000 1.155 478 H CB -1.348 28.414 29.762 -0.000 0.000 1.210 478 H HN 0.658 nan 8.280 nan 0.000 0.317 479 L N 1.212 122.451 121.223 0.027 0.000 2.376 479 L HA -0.105 4.238 4.340 0.005 0.000 0.219 479 L C 2.774 179.719 176.870 0.126 0.000 1.133 479 L CA 1.368 56.245 54.840 0.061 0.000 0.816 479 L CB -0.518 41.585 42.059 0.073 0.000 0.933 479 L HN 0.505 nan 8.230 nan 0.000 0.449 480 H N 0.424 119.483 119.070 -0.019 0.000 2.518 480 H HA -0.104 4.455 4.556 0.005 0.000 0.289 480 H C 1.640 177.127 175.328 0.265 0.000 1.051 480 H CA 0.660 56.709 56.048 0.001 0.000 1.280 480 H CB -0.213 29.392 29.762 -0.261 0.000 1.380 480 H HN 0.379 nan 8.280 nan 0.000 0.566 481 R N 1.115 121.446 120.500 -0.283 0.000 2.276 481 R HA 0.090 4.433 4.340 0.005 0.000 0.203 481 R C 0.668 177.000 176.300 0.053 0.000 1.017 481 R CA 0.175 56.214 56.100 -0.102 0.000 1.010 481 R CB 0.262 30.453 30.300 -0.182 0.000 0.900 481 R HN 0.157 nan 8.270 nan 0.000 0.469 482 S N 0.374 116.142 115.700 0.114 0.000 2.617 482 S HA 0.144 4.617 4.470 0.005 0.000 0.259 482 S C 0.337 174.879 174.600 -0.097 0.000 1.301 482 S CA -0.065 58.132 58.200 -0.005 0.000 0.984 482 S CB 1.269 64.427 63.200 -0.069 0.000 0.954 482 S HN 0.042 nan 8.310 nan 0.000 0.572 483 T N 0.814 115.233 114.554 -0.224 0.000 2.876 483 T HA 0.540 4.893 4.350 0.005 0.000 0.289 483 T C 0.831 175.317 174.700 -0.356 0.000 1.014 483 T CA -0.683 61.270 62.100 -0.246 0.000 0.986 483 T CB 1.658 70.441 68.868 -0.142 0.000 1.021 483 T HN 0.749 nan 8.240 nan 0.000 0.458 484 T N -0.436 113.909 114.554 -0.348 0.000 2.986 484 T HA 0.387 4.740 4.350 0.005 0.000 0.264 484 T C 0.470 175.041 174.700 -0.215 0.000 0.964 484 T CA -0.206 61.731 62.100 -0.272 0.000 0.895 484 T CB -0.038 68.711 68.868 -0.198 0.000 1.163 484 T HN 0.346 nan 8.240 nan 0.000 0.517 485 L N 1.662 122.757 121.223 -0.214 0.000 2.399 485 L HA 0.670 5.013 4.340 0.005 0.000 0.265 485 L C 1.292 177.997 176.870 -0.275 0.000 1.089 485 L CA -0.023 54.672 54.840 -0.242 0.000 0.802 485 L CB 0.655 42.558 42.059 -0.259 0.000 1.180 485 L HN 0.581 nan 8.230 nan 0.000 0.454 486 G N 0.033 108.629 108.800 -0.340 0.000 2.750 486 G HA2 -0.308 3.655 3.960 0.005 0.000 0.228 486 G HA3 -0.308 3.655 3.960 0.005 0.000 0.228 486 G C -0.110 174.583 174.900 -0.345 0.000 1.367 486 G CA 0.242 45.099 45.100 -0.406 0.000 0.871 486 G HN 0.544 nan 8.290 nan 0.000 0.560 487 Y N 0.315 120.536 120.300 -0.131 0.000 2.242 487 Y HA 0.028 4.581 4.550 0.005 0.000 0.291 487 Y C 2.826 178.644 175.900 -0.136 0.000 1.137 487 Y CA 1.918 59.941 58.100 -0.128 0.000 1.181 487 Y CB -0.540 37.880 38.460 -0.067 0.000 0.989 487 Y HN 0.819 nan 8.280 nan 0.000 0.527 488 E N 0.056 120.270 120.200 0.023 0.000 2.038 488 E HA -0.185 4.169 4.350 0.005 0.000 0.195 488 E C 2.571 179.116 176.600 -0.092 0.000 1.000 488 E CA 1.472 57.856 56.400 -0.027 0.000 0.803 488 E CB -0.618 29.060 29.700 -0.037 0.000 0.750 488 E HN 0.449 nan 8.360 nan 0.000 0.448 489 G N 0.517 109.225 108.800 -0.154 0.000 2.418 489 G HA2 -0.253 3.711 3.960 0.005 0.000 0.217 489 G HA3 -0.253 3.711 3.960 0.005 0.000 0.217 489 G C 1.691 176.437 174.900 -0.256 0.000 1.158 489 G CA 1.006 45.981 45.100 -0.209 0.000 0.771 489 G HN 0.447 nan 8.290 nan 0.000 0.545 490 A N 0.641 123.249 122.820 -0.354 0.000 1.908 490 A HA -0.008 4.315 4.320 0.005 0.000 0.218 490 A C 2.461 179.931 177.584 -0.189 0.000 1.181 490 A CA 1.884 53.558 52.037 -0.604 0.000 0.627 490 A CB -0.362 18.180 19.000 -0.762 0.000 0.818 490 A HN 0.396 nan 8.150 nan 0.000 0.445 491 M N -1.141 118.413 119.600 -0.077 0.000 2.175 491 M HA -0.193 4.290 4.480 0.005 0.000 0.264 491 M C 2.420 178.716 176.300 -0.006 0.000 1.063 491 M CA 1.488 56.791 55.300 0.005 0.000 1.119 491 M CB -0.327 32.275 32.600 0.003 0.000 1.377 491 M HN 0.486 nan 8.290 nan 0.000 0.415 492 Q N 0.081 119.851 119.800 -0.051 0.000 2.079 492 Q HA -0.139 4.205 4.340 0.005 0.000 0.200 492 Q C 2.054 178.028 176.000 -0.044 0.000 0.974 492 Q CA 1.004 56.772 55.803 -0.058 0.000 0.840 492 Q CB 0.034 28.714 28.738 -0.097 0.000 0.898 492 Q HN 0.429 nan 8.270 nan 0.000 0.430 493 I N 0.877 121.424 120.570 -0.038 0.000 2.142 493 I HA -0.269 3.904 4.170 0.005 0.000 0.240 493 I C 2.360 178.518 176.117 0.068 0.000 1.078 493 I CA 1.142 62.452 61.300 0.017 0.000 1.343 493 I CB -1.345 36.703 38.000 0.080 0.000 1.046 493 I HN 0.277 nan 8.210 nan 0.000 0.405 494 L N 0.435 121.763 121.223 0.175 0.000 1.997 494 L HA -0.311 4.032 4.340 0.005 0.000 0.216 494 L C 2.596 179.477 176.870 0.018 0.000 1.074 494 L CA 2.154 57.059 54.840 0.108 0.000 0.763 494 L CB -0.467 41.693 42.059 0.170 0.000 0.890 494 L HN 0.255 nan 8.230 nan 0.000 0.434 495 T N -1.285 113.277 114.554 0.013 0.000 2.720 495 T HA -0.196 4.157 4.350 0.005 0.000 0.268 495 T C 1.719 176.395 174.700 -0.039 0.000 1.037 495 T CA 1.919 64.011 62.100 -0.014 0.000 1.144 495 T CB -0.506 68.354 68.868 -0.015 0.000 0.864 495 T HN 0.457 nan 8.240 nan 0.000 0.444 496 T N 2.472 117.001 114.554 -0.043 0.000 2.708 496 T HA 0.032 4.385 4.350 0.005 0.000 0.266 496 T C 2.015 176.658 174.700 -0.095 0.000 1.037 496 T CA 0.896 62.960 62.100 -0.060 0.000 1.146 496 T CB -0.511 68.325 68.868 -0.053 0.000 0.865 496 T HN 0.233 nan 8.240 nan 0.000 0.435 497 L N 0.679 121.841 121.223 -0.103 0.000 1.989 497 L HA -0.111 4.232 4.340 0.005 0.000 0.211 497 L C 2.699 179.484 176.870 -0.143 0.000 1.071 497 L CA 1.176 55.929 54.840 -0.144 0.000 0.749 497 L CB -0.727 41.235 42.059 -0.162 0.000 0.890 497 L HN 0.159 nan 8.230 nan 0.000 0.431 498 V N -0.123 119.739 119.914 -0.087 0.000 2.427 498 V HA -0.256 3.867 4.120 0.005 0.000 0.248 498 V C 1.901 177.913 176.094 -0.136 0.000 1.051 498 V CA 2.072 64.331 62.300 -0.069 0.000 1.048 498 V CB -0.795 31.019 31.823 -0.014 0.000 0.666 498 V HN 0.503 nan 8.190 nan 0.000 0.456 499 N N -0.176 118.449 118.700 -0.125 0.000 2.331 499 N HA -0.110 4.633 4.740 0.005 0.000 0.180 499 N C 1.972 177.400 175.510 -0.136 0.000 1.019 499 N CA 1.074 54.045 53.050 -0.132 0.000 0.881 499 N CB -0.076 38.355 38.487 -0.093 0.000 0.972 499 N HN 0.328 nan 8.380 nan 0.000 0.435 500 S N 0.988 116.589 115.700 -0.165 0.000 2.368 500 S HA -0.042 4.431 4.470 0.005 0.000 0.225 500 S C 1.925 176.402 174.600 -0.204 0.000 1.030 500 S CA 0.772 58.856 58.200 -0.192 0.000 0.999 500 S CB -0.115 62.893 63.200 -0.319 0.000 0.844 500 S HN 0.249 nan 8.310 nan 0.000 0.459 501 I N 1.306 121.693 120.570 -0.305 0.000 2.179 501 I HA -0.174 3.999 4.170 0.005 0.000 0.242 501 I C 2.050 178.121 176.117 -0.078 0.000 1.088 501 I CA 1.138 62.389 61.300 -0.083 0.000 1.357 501 I CB -0.321 37.647 38.000 -0.054 0.000 1.051 501 I HN 0.221 nan 8.210 nan 0.000 0.409 502 L N 0.165 121.245 121.223 -0.239 0.000 2.093 502 L HA -0.191 4.152 4.340 0.005 0.000 0.208 502 L C 2.607 179.361 176.870 -0.194 0.000 1.085 502 L CA 1.265 55.893 54.840 -0.354 0.000 0.755 502 L CB -0.567 41.233 42.059 -0.431 0.000 0.904 502 L HN 0.332 nan 8.230 nan 0.000 0.435 503 E N 0.560 120.695 120.200 -0.109 0.000 2.077 503 E HA -0.295 4.058 4.350 0.005 0.000 0.193 503 E C 2.292 178.894 176.600 0.004 0.000 0.989 503 E CA 1.179 57.551 56.400 -0.046 0.000 0.800 503 E CB 0.118 29.805 29.700 -0.022 0.000 0.746 503 E HN 0.162 nan 8.360 nan 0.000 0.452 504 R N 0.842 121.380 120.500 0.062 0.000 2.092 504 R HA -0.028 4.315 4.340 0.005 0.000 0.231 504 R C 2.391 178.707 176.300 0.026 0.000 1.119 504 R CA 1.021 57.173 56.100 0.088 0.000 0.970 504 R CB -0.779 29.657 30.300 0.227 0.000 0.864 504 R HN 0.313 nan 8.270 nan 0.000 0.440 505 L N 0.288 121.506 121.223 -0.007 0.000 2.046 505 L HA -0.205 4.139 4.340 0.005 0.000 0.208 505 L C 1.198 178.052 176.870 -0.027 0.000 1.077 505 L CA 2.035 56.849 54.840 -0.043 0.000 0.747 505 L CB -0.482 41.488 42.059 -0.148 0.000 0.896 505 L HN 0.267 nan 8.230 nan 0.000 0.432 506 D N -0.379 120.000 120.400 -0.034 0.000 2.144 506 D HA -0.229 4.414 4.640 0.005 0.000 0.199 506 D C 2.001 178.365 176.300 0.108 0.000 0.984 506 D CA 1.100 55.135 54.000 0.057 0.000 0.834 506 D CB 0.083 40.881 40.800 -0.003 0.000 0.955 506 D HN 0.403 nan 8.370 nan 0.000 0.465 507 E N 0.754 120.977 120.200 0.038 0.000 2.031 507 E HA -0.197 4.156 4.350 0.005 0.000 0.193 507 E C 1.631 178.222 176.600 -0.015 0.000 0.994 507 E CA 1.004 57.412 56.400 0.013 0.000 0.800 507 E CB 0.061 29.766 29.700 0.008 0.000 0.752 507 E HN 0.305 nan 8.360 nan 0.000 0.447 508 E N -0.565 119.624 120.200 -0.018 0.000 2.268 508 E HA -0.114 4.239 4.350 0.005 0.000 0.195 508 E C 1.403 177.965 176.600 -0.063 0.000 0.995 508 E CA 1.426 57.802 56.400 -0.040 0.000 0.836 508 E CB 0.090 29.767 29.700 -0.038 0.000 0.763 508 E HN 0.349 nan 8.360 nan 0.000 0.491 509 T N -2.189 112.338 114.554 -0.044 0.000 3.214 509 T HA 0.229 4.582 4.350 0.005 0.000 0.264 509 T C 1.102 175.679 174.700 -0.206 0.000 1.012 509 T CA -0.460 61.586 62.100 -0.089 0.000 0.901 509 T CB 0.244 69.101 68.868 -0.019 0.000 1.070 509 T HN -0.091 nan 8.240 nan 0.000 0.561 510 R N 0.994 121.342 120.500 -0.253 0.000 2.388 510 R HA 0.351 4.694 4.340 0.005 0.000 0.247 510 R C 0.935 177.063 176.300 -0.286 0.000 0.931 510 R CA -0.210 55.610 56.100 -0.466 0.000 1.082 510 R CB -0.278 29.862 30.300 -0.267 0.000 1.135 510 R HN 0.423 nan 8.270 nan 0.000 0.525 511 G N 1.268 109.951 108.800 -0.195 0.000 2.365 511 G HA2 0.203 4.166 3.960 0.005 0.000 0.293 511 G HA3 0.203 4.166 3.960 0.005 0.000 0.293 511 G C -0.398 174.443 174.900 -0.097 0.000 1.128 511 G CA -0.559 44.472 45.100 -0.115 0.000 0.971 511 G HN 0.207 nan 8.290 nan 0.000 0.422 512 M N 2.598 122.151 119.600 -0.077 0.000 2.327 512 M HA 0.081 4.564 4.480 0.005 0.000 0.353 512 M C 1.188 177.481 176.300 -0.012 0.000 1.539 512 M CA 0.845 56.117 55.300 -0.047 0.000 1.039 512 M CB -0.013 32.566 32.600 -0.035 0.000 1.967 512 M HN 0.849 nan 8.290 nan 0.000 0.459 513 Q N 1.769 121.575 119.800 0.010 0.000 2.406 513 Q HA -0.312 4.031 4.340 0.005 0.000 0.236 513 Q C -0.231 175.806 176.000 0.063 0.000 0.799 513 Q CA 1.177 57.005 55.803 0.041 0.000 1.286 513 Q CB -1.345 27.409 28.738 0.027 0.000 1.615 513 Q HN 0.960 nan 8.270 nan 0.000 0.621 514 A N -1.441 121.413 122.820 0.057 0.000 2.008 514 A HA 0.193 4.517 4.320 0.005 0.000 0.201 514 A C 1.469 179.129 177.584 0.127 0.000 1.794 514 A CA 0.972 53.055 52.037 0.076 0.000 0.952 514 A CB 0.096 19.113 19.000 0.028 0.000 1.147 514 A HN 0.678 nan 8.150 nan 0.000 0.589 515 T N -1.981 112.568 114.554 -0.008 0.000 3.043 515 T HA 0.080 4.433 4.350 0.005 0.000 0.272 515 T C 0.650 175.112 174.700 -0.397 0.000 0.990 515 T CA 0.799 62.777 62.100 -0.203 0.000 0.897 515 T CB 0.089 68.861 68.868 -0.159 0.000 1.111 515 T HN 0.391 nan 8.240 nan 0.000 0.529 516 D N 1.455 121.739 120.400 -0.193 0.000 2.349 516 D HA -0.096 4.548 4.640 0.005 0.000 0.224 516 D C 1.616 177.890 176.300 -0.042 0.000 1.029 516 D CA 0.003 53.913 54.000 -0.149 0.000 0.879 516 D CB -0.712 40.003 40.800 -0.142 0.000 0.906 516 D HN 0.660 nan 8.370 nan 0.000 0.528 517 Y N 0.790 121.115 120.300 0.042 0.000 2.256 517 Y HA -0.096 4.455 4.550 0.002 0.000 0.288 517 Y C 1.468 177.409 175.900 0.069 0.000 1.155 517 Y CA 1.310 59.438 58.100 0.048 0.000 1.203 517 Y CB -1.257 37.222 38.460 0.032 0.000 0.980 517 Y HN -0.041 nan 8.280 nan 0.000 0.530 518 N N -0.102 118.368 118.700 -0.383 0.000 2.295 518 N HA -0.083 4.660 4.740 0.005 0.000 0.221 518 N C -0.293 175.204 175.510 -0.022 0.000 1.129 518 N CA -0.044 52.920 53.050 -0.143 0.000 0.836 518 N CB -0.701 37.625 38.487 -0.269 0.000 1.040 518 N HN 0.538 nan 8.380 nan 0.000 0.494 519 H N 0.605 119.610 119.070 -0.107 0.000 2.680 519 H HA 0.093 4.653 4.556 0.007 0.000 0.224 519 H C -0.824 174.486 175.328 -0.030 0.000 1.866 519 H CA -0.598 55.407 56.048 -0.073 0.000 1.302 519 H CB -0.190 29.529 29.762 -0.071 0.000 1.709 519 H HN 0.226 nan 8.280 nan 0.000 0.537 520 D N 2.413 122.761 120.400 -0.087 0.000 2.425 520 D HA -0.086 4.557 4.640 0.005 0.000 0.247 520 D C 1.410 177.633 176.300 -0.128 0.000 1.147 520 D CA -0.214 53.752 54.000 -0.057 0.000 0.879 520 D CB 1.560 42.364 40.800 0.007 0.000 1.179 520 D HN 0.422 nan 8.370 nan 0.000 0.456 521 L N 3.582 124.760 121.223 -0.075 0.000 2.046 521 L HA -0.073 4.270 4.340 0.005 0.000 0.208 521 L C 0.278 177.113 176.870 -0.058 0.000 1.077 521 L CA 1.520 56.316 54.840 -0.074 0.000 0.747 521 L CB 0.265 42.304 42.059 -0.033 0.000 0.896 521 L HN 0.212 nan 8.230 nan 0.000 0.432 522 V N 2.017 121.918 119.914 -0.023 0.000 2.370 522 V HA 0.447 4.570 4.120 0.005 0.000 0.283 522 V C 0.071 176.186 176.094 0.035 0.000 1.023 522 V CA -0.623 61.678 62.300 0.002 0.000 0.857 522 V CB 1.126 32.960 31.823 0.018 0.000 0.985 522 V HN 0.294 nan 8.190 nan 0.000 0.443 523 R N 0.000 120.523 120.500 0.038 0.000 2.786 523 R HA 0.000 4.343 4.340 0.005 0.000 0.208 523 R CA 0.000 56.184 56.100 0.140 0.000 0.921 523 R CB 0.000 30.260 30.300 -0.066 0.000 0.687 523 R HN 0.000 nan 8.270 nan 0.000 0.535