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 2j3n_1_F DATA FIRST_RESID 9 DATA SEQUENCE KSYDYDLIII GGGSGGLAAA KEAAQYGKKV MVLDFVTPTP LGTRWGLGGT DATA SEQUENCE cVNVGcIPKK LMHQAALLGQ ALQDSRNYGW KVEETVKHDW DRMIEAVQNH DATA SEQUENCE IGSLNWGYRV ALREKKVVYE NAYGQFIGPH RIKATNNKGK EKIYSAERFL DATA SEQUENCE IATGERPRYL GIPGDKEYCI SSDDLFSLPY CPGKTLVVGA SYVALECAGF DATA SEQUENCE LAGIGLDVTV MVRSILLRGF DQDMANKIGE HMEEHGIKFI RQFVPIKVEQ DATA SEQUENCE IEAGTPGRLR VVAQSTNSEE IIEGEYNTVM LAIGRDACTR KIGLETVGVK DATA SEQUENCE INEKTGKIPV TDEEQTNVPY IYAIGDILED KVELTPVAIQ AGRLLAQRLY DATA SEQUENCE AGSTVKCDYE NVPTTVFTPL EYGACGLSEE KAVEKFGEEN IEVYHSYFWP DATA SEQUENCE LEWTIPSRDN NKCYAKIICN TKDNERVVGF HVLGPNAGEV TQGFAAALKC DATA SEQUENCE GLTKKQLDST IGIHPVCAEV FTTLSVTKRS GASILQ 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.553 176.600 -0.078 0.000 0.988 9 K CA 0.000 56.314 56.287 0.044 0.000 0.838 9 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 10 S N 0.789 116.286 115.700 -0.339 0.000 2.577 10 S HA 0.209 4.678 4.470 -0.002 0.000 0.219 10 S C -0.314 174.160 174.600 -0.209 0.000 0.962 10 S CA -0.148 57.893 58.200 -0.264 0.000 0.921 10 S CB -0.135 62.898 63.200 -0.279 0.000 0.789 10 S HN 0.234 nan 8.310 nan 0.000 0.497 11 Y N 1.435 121.754 120.300 0.032 0.000 2.326 11 Y HA 0.420 4.969 4.550 -0.002 0.000 0.324 11 Y C 1.476 177.380 175.900 0.007 0.000 1.291 11 Y CA -1.461 56.676 58.100 0.062 0.000 1.348 11 Y CB 0.154 38.704 38.460 0.150 0.000 1.294 11 Y HN -0.017 nan 8.280 nan 0.000 0.525 12 D N 0.014 120.511 120.400 0.161 0.000 2.123 12 D HA -0.187 4.452 4.640 -0.002 0.000 0.196 12 D C -0.389 175.670 176.300 -0.401 0.000 0.992 12 D CA 1.978 55.892 54.000 -0.144 0.000 0.833 12 D CB -0.092 40.626 40.800 -0.136 0.000 0.954 12 D HN 0.435 nan 8.370 nan 0.000 0.455 13 Y N -0.349 120.016 120.300 0.107 0.000 2.570 13 Y HA 0.208 4.757 4.550 -0.002 0.000 0.345 13 Y C 0.414 176.310 175.900 -0.006 0.000 1.014 13 Y CA -0.960 57.148 58.100 0.012 0.000 1.063 13 Y CB 1.563 39.976 38.460 -0.078 0.000 1.272 13 Y HN -0.349 nan 8.280 nan 0.000 0.477 14 D N 0.845 121.334 120.400 0.149 0.000 2.355 14 D HA 0.156 4.795 4.640 -0.002 0.000 0.218 14 D C -0.968 175.359 176.300 0.045 0.000 1.004 14 D CA 0.854 54.902 54.000 0.081 0.000 0.880 14 D CB 0.377 41.184 40.800 0.011 0.000 0.911 14 D HN 0.203 nan 8.370 nan 0.000 0.528 15 L N 0.464 121.683 121.223 -0.007 0.000 2.905 15 L HA 0.330 4.669 4.340 -0.002 0.000 0.260 15 L C -2.096 174.620 176.870 -0.256 0.000 0.933 15 L CA -0.332 54.447 54.840 -0.102 0.000 1.034 15 L CB 1.113 43.179 42.059 0.012 0.000 1.550 15 L HN -0.195 nan 8.230 nan 0.000 0.480 16 I N 6.012 126.293 120.570 -0.481 0.000 2.339 16 I HA 0.467 4.636 4.170 -0.002 0.000 0.290 16 I C -0.411 175.528 176.117 -0.298 0.000 0.994 16 I CA -0.504 60.492 61.300 -0.507 0.000 1.191 16 I CB 1.551 39.143 38.000 -0.679 0.000 1.343 16 I HN 0.502 nan 8.210 nan 0.000 0.458 17 I N 7.228 127.675 120.570 -0.206 0.000 2.336 17 I HA 0.366 4.535 4.170 -0.002 0.000 0.292 17 I C -0.173 175.891 176.117 -0.089 0.000 0.991 17 I CA -0.530 60.712 61.300 -0.097 0.000 1.227 17 I CB 1.483 39.436 38.000 -0.078 0.000 1.366 17 I HN 0.372 nan 8.210 nan 0.000 0.466 18 I N 5.928 126.467 120.570 -0.052 0.000 2.297 18 I HA 0.517 4.686 4.170 -0.002 0.000 0.291 18 I C 0.503 176.583 176.117 -0.062 0.000 1.033 18 I CA -0.150 61.100 61.300 -0.084 0.000 1.253 18 I CB 0.912 38.840 38.000 -0.121 0.000 1.396 18 I HN 0.839 nan 8.210 nan 0.000 0.476 19 G N 3.715 112.478 108.800 -0.061 0.000 3.444 19 G HA2 0.000 3.959 3.960 -0.002 0.000 0.685 19 G HA3 0.000 3.959 3.960 -0.002 0.000 0.685 19 G C -0.067 174.811 174.900 -0.036 0.000 1.145 19 G CA -0.548 44.529 45.100 -0.037 0.000 0.973 19 G HN 0.974 nan 8.290 nan 0.000 0.525 20 G N 0.860 109.638 108.800 -0.037 0.000 4.178 20 G HA2 0.683 4.642 3.960 -0.002 0.000 0.287 20 G HA3 0.683 4.642 3.960 -0.002 0.000 0.287 20 G C 0.809 175.625 174.900 -0.139 0.000 1.293 20 G CA 0.844 45.890 45.100 -0.090 0.000 1.393 20 G HN 1.254 nan 8.290 nan 0.000 0.623 21 G N -0.001 108.739 108.800 -0.101 0.000 2.890 21 G HA2 0.384 4.343 3.960 -0.002 0.000 0.189 21 G HA3 0.384 4.343 3.960 -0.002 0.000 0.189 21 G C 1.228 176.050 174.900 -0.131 0.000 1.342 21 G CA 0.352 45.378 45.100 -0.122 0.000 1.026 21 G HN 0.164 nan 8.290 nan 0.000 0.579 22 S N -0.249 115.395 115.700 -0.093 0.000 2.359 22 S HA -0.137 4.332 4.470 -0.002 0.000 0.223 22 S C 2.377 176.957 174.600 -0.033 0.000 1.039 22 S CA 1.970 60.132 58.200 -0.062 0.000 1.042 22 S CB -0.694 62.488 63.200 -0.031 0.000 0.915 22 S HN 0.751 nan 8.310 nan 0.000 0.439 23 G N 0.844 109.633 108.800 -0.018 0.000 2.425 23 G HA2 0.098 4.057 3.960 -0.002 0.000 0.213 23 G HA3 0.098 4.057 3.960 -0.002 0.000 0.213 23 G C 1.492 176.385 174.900 -0.012 0.000 1.201 23 G CA 0.782 45.880 45.100 -0.003 0.000 0.799 23 G HN 0.563 nan 8.290 nan 0.000 0.534 24 G N 1.329 110.116 108.800 -0.021 0.000 2.631 24 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.219 24 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.219 24 G C 1.827 176.703 174.900 -0.040 0.000 1.214 24 G CA 1.136 46.218 45.100 -0.030 0.000 0.785 24 G HN 0.401 nan 8.290 nan 0.000 0.596 25 L N 0.670 121.859 121.223 -0.057 0.000 2.083 25 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 25 L C 3.442 180.305 176.870 -0.011 0.000 1.083 25 L CA 1.018 55.834 54.840 -0.040 0.000 0.752 25 L CB -0.533 41.500 42.059 -0.043 0.000 0.899 25 L HN 0.347 nan 8.230 nan 0.000 0.433 26 A N 0.195 123.011 122.820 -0.007 0.000 1.902 26 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 26 A C 2.569 180.147 177.584 -0.009 0.000 1.181 26 A CA 1.750 53.784 52.037 -0.005 0.000 0.623 26 A CB -0.654 18.343 19.000 -0.005 0.000 0.818 26 A HN 0.394 nan 8.150 nan 0.000 0.443 27 A N -0.058 122.758 122.820 -0.007 0.000 1.858 27 A HA 0.157 4.476 4.320 -0.002 0.000 0.216 27 A C 2.554 180.138 177.584 0.000 0.000 1.190 27 A CA 2.267 54.306 52.037 0.004 0.000 0.617 27 A CB -1.210 17.793 19.000 0.004 0.000 0.827 27 A HN 1.083 nan 8.150 nan 0.000 0.443 28 A N -0.200 122.606 122.820 -0.023 0.000 1.859 28 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 28 A C 2.130 179.683 177.584 -0.051 0.000 1.198 28 A CA 2.205 54.216 52.037 -0.044 0.000 0.629 28 A CB -0.623 18.341 19.000 -0.060 0.000 0.830 28 A HN 0.527 nan 8.150 nan 0.000 0.446 29 K N -0.891 119.478 120.400 -0.052 0.000 2.032 29 K HA -0.175 4.144 4.320 -0.002 0.000 0.209 29 K C 2.267 178.810 176.600 -0.095 0.000 1.048 29 K CA 1.563 57.807 56.287 -0.073 0.000 0.927 29 K CB -0.121 32.340 32.500 -0.064 0.000 0.712 29 K HN 0.413 nan 8.250 nan 0.000 0.441 30 E N 0.518 120.678 120.200 -0.066 0.000 2.001 30 E HA -0.164 4.185 4.350 -0.002 0.000 0.195 30 E C 1.964 178.521 176.600 -0.072 0.000 1.002 30 E CA 1.462 57.819 56.400 -0.071 0.000 0.819 30 E CB -0.471 29.232 29.700 0.005 0.000 0.769 30 E HN 0.264 nan 8.360 nan 0.000 0.454 31 A N 1.548 124.405 122.820 0.061 0.000 1.848 31 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 31 A C 2.464 180.022 177.584 -0.043 0.000 1.220 31 A CA 3.317 55.452 52.037 0.163 0.000 0.645 31 A CB -1.413 17.696 19.000 0.181 0.000 0.842 31 A HN 0.368 nan 8.150 nan 0.000 0.451 32 A N -0.863 121.901 122.820 -0.093 0.000 2.054 32 A HA -0.400 3.919 4.320 -0.002 0.000 0.225 32 A C 2.054 179.545 177.584 -0.155 0.000 1.209 32 A CA 3.001 54.967 52.037 -0.118 0.000 0.678 32 A CB -0.797 18.145 19.000 -0.097 0.000 0.823 32 A HN 0.815 nan 8.150 nan 0.000 0.484 33 Q N -1.189 118.460 119.800 -0.252 0.000 2.297 33 Q HA -0.168 4.170 4.340 -0.002 0.000 0.208 33 Q C 0.084 175.816 176.000 -0.445 0.000 0.981 33 Q CA 1.591 57.154 55.803 -0.400 0.000 0.876 33 Q CB -0.555 27.823 28.738 -0.600 0.000 0.921 33 Q HN 0.698 nan 8.270 nan 0.000 0.446 34 Y N -0.136 120.139 120.300 -0.042 0.000 2.783 34 Y HA 0.459 5.008 4.550 -0.002 0.000 0.382 34 Y C 1.289 177.140 175.900 -0.081 0.000 1.076 34 Y CA -0.724 57.353 58.100 -0.038 0.000 1.530 34 Y CB 0.244 38.711 38.460 0.011 0.000 1.546 34 Y HN 0.203 nan 8.280 nan 0.000 0.537 35 G N 0.504 109.314 108.800 0.018 0.000 2.256 35 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.279 35 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.279 35 G C 0.471 175.342 174.900 -0.048 0.000 0.998 35 G CA 0.203 45.298 45.100 -0.009 0.000 0.720 35 G HN 0.183 nan 8.290 nan 0.000 0.521 36 K N 0.447 120.777 120.400 -0.118 0.000 2.297 36 K HA 0.211 4.530 4.320 -0.002 0.000 0.286 36 K C 0.605 177.141 176.600 -0.106 0.000 1.053 36 K CA -0.466 55.698 56.287 -0.205 0.000 0.940 36 K CB 1.252 33.427 32.500 -0.541 0.000 1.019 36 K HN 0.367 nan 8.250 nan 0.000 0.475 37 K N 3.654 124.038 120.400 -0.026 0.000 2.294 37 K HA 0.065 4.384 4.320 -0.002 0.000 0.288 37 K C 0.033 176.719 176.600 0.142 0.000 1.072 37 K CA -0.257 56.081 56.287 0.085 0.000 0.960 37 K CB 0.082 32.653 32.500 0.118 0.000 1.043 37 K HN 0.417 nan 8.250 nan 0.000 0.455 38 V N 1.648 121.574 119.914 0.019 0.000 2.994 38 V HA 0.704 4.823 4.120 -0.002 0.000 0.318 38 V C -0.657 175.218 176.094 -0.365 0.000 1.085 38 V CA -1.108 61.112 62.300 -0.133 0.000 0.998 38 V CB 1.799 33.543 31.823 -0.131 0.000 1.063 38 V HN 0.876 nan 8.190 nan 0.000 0.447 39 M N 2.733 121.978 119.600 -0.592 0.000 2.433 39 M HA 0.743 5.222 4.480 -0.002 0.000 0.290 39 M C -2.149 173.912 176.300 -0.399 0.000 1.173 39 M CA -0.516 54.363 55.300 -0.702 0.000 0.905 39 M CB 2.298 34.045 32.600 -1.421 0.000 1.692 39 M HN 0.649 nan 8.290 nan 0.000 0.462 40 V N 5.383 125.157 119.914 -0.233 0.000 2.448 40 V HA 0.523 4.642 4.120 -0.002 0.000 0.295 40 V C -0.639 175.434 176.094 -0.035 0.000 1.025 40 V CA -0.669 61.569 62.300 -0.103 0.000 0.859 40 V CB 1.771 33.582 31.823 -0.019 0.000 0.988 40 V HN 0.769 nan 8.190 nan 0.000 0.431 41 L N 4.031 125.217 121.223 -0.062 0.000 2.313 41 L HA 0.693 5.032 4.340 -0.002 0.000 0.283 41 L C -1.044 175.848 176.870 0.037 0.000 1.013 41 L CA -0.239 54.582 54.840 -0.033 0.000 0.816 41 L CB 1.831 43.830 42.059 -0.099 0.000 1.236 41 L HN 0.683 nan 8.230 nan 0.000 0.419 42 D N 2.983 123.467 120.400 0.140 0.000 2.890 42 D HA 0.416 5.055 4.640 -0.002 0.000 0.233 42 D C -1.746 174.668 176.300 0.190 0.000 1.306 42 D CA -0.153 53.932 54.000 0.142 0.000 0.929 42 D CB 1.568 42.453 40.800 0.143 0.000 1.512 42 D HN 0.242 nan 8.370 nan 0.000 0.568 43 F N 4.027 123.979 119.950 0.003 0.000 2.561 43 F HA 0.557 5.083 4.527 -0.002 0.000 0.313 43 F C -1.464 174.327 175.800 -0.014 0.000 1.126 43 F CA -0.682 57.333 58.000 0.024 0.000 0.918 43 F CB 1.691 40.753 39.000 0.103 0.000 1.199 43 F HN 0.118 nan 8.300 nan 0.000 0.444 44 V N 4.682 124.176 119.914 -0.699 0.000 2.304 44 V HA 0.222 4.341 4.120 -0.002 0.000 0.269 44 V C 0.003 175.765 176.094 -0.553 0.000 1.036 44 V CA -0.582 61.372 62.300 -0.577 0.000 0.840 44 V CB 0.881 32.133 31.823 -0.951 0.000 1.036 44 V HN 0.827 nan 8.190 nan 0.000 0.466 45 T N 4.448 119.030 114.554 0.046 0.000 2.834 45 T HA 0.319 4.668 4.350 -0.002 0.000 0.298 45 T C -2.241 172.436 174.700 -0.039 0.000 0.966 45 T CA -1.353 60.897 62.100 0.250 0.000 1.141 45 T CB 0.652 69.703 68.868 0.306 0.000 0.905 45 T HN 0.372 nan 8.240 nan 0.000 0.535 46 P HA 0.089 nan 4.420 nan 0.000 0.266 46 P C 0.639 177.948 177.300 0.015 0.000 1.193 46 P CA -0.102 62.957 63.100 -0.069 0.000 0.770 46 P CB 0.223 31.914 31.700 -0.014 0.000 0.836 47 T N 0.555 115.146 114.554 0.062 0.000 2.813 47 T HA 0.134 4.483 4.350 -0.002 0.000 0.297 47 T C -1.745 173.025 174.700 0.117 0.000 1.036 47 T CA -1.425 60.765 62.100 0.151 0.000 1.044 47 T CB -0.307 68.699 68.868 0.230 0.000 0.993 47 T HN 0.218 nan 8.240 nan 0.000 0.535 48 P HA -0.035 nan 4.420 nan 0.000 0.223 48 P C 0.610 177.937 177.300 0.044 0.000 1.140 48 P CA 0.736 63.856 63.100 0.033 0.000 0.783 48 P CB -0.030 31.634 31.700 -0.061 0.000 0.759 49 L N -3.895 117.387 121.223 0.098 0.000 2.808 49 L HA 0.444 4.783 4.340 -0.002 0.000 0.246 49 L C 1.497 178.421 176.870 0.090 0.000 1.153 49 L CA 0.789 55.684 54.840 0.091 0.000 0.956 49 L CB -1.081 41.054 42.059 0.126 0.000 1.270 49 L HN 0.134 nan 8.230 nan 0.000 0.528 50 G N 0.258 109.105 108.800 0.079 0.000 2.157 50 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.239 50 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.239 50 G C 0.355 175.303 174.900 0.079 0.000 0.982 50 G CA 0.328 45.468 45.100 0.067 0.000 0.650 50 G HN 0.306 nan 8.290 nan 0.000 0.527 51 T N 2.012 116.638 114.554 0.120 0.000 2.817 51 T HA 0.634 4.983 4.350 -0.002 0.000 0.293 51 T C 0.540 175.288 174.700 0.080 0.000 0.964 51 T CA 0.309 62.513 62.100 0.174 0.000 1.085 51 T CB 1.059 70.101 68.868 0.289 0.000 0.921 51 T HN 0.792 nan 8.240 nan 0.000 0.502 52 R N 1.267 121.793 120.500 0.043 0.000 2.831 52 R HA 0.782 5.121 4.340 -0.002 0.000 0.266 52 R C -1.771 174.537 176.300 0.013 0.000 1.051 52 R CA -1.226 54.678 56.100 -0.328 0.000 0.943 52 R CB 1.623 31.716 30.300 -0.345 0.000 1.228 52 R HN 0.712 nan 8.270 nan 0.000 0.467 53 W N -1.450 119.833 121.300 -0.028 0.000 2.959 53 W HA 0.672 5.331 4.660 -0.002 0.000 0.358 53 W C -0.482 176.014 176.519 -0.039 0.000 1.228 53 W CA -0.994 56.340 57.345 -0.018 0.000 1.183 53 W CB -0.009 29.452 29.460 0.002 0.000 1.467 53 W HN 0.852 nan 8.180 nan 0.000 0.578 54 G N 1.189 110.156 108.800 0.279 0.000 2.583 54 G HA2 0.299 4.258 3.960 -0.002 0.000 0.275 54 G HA3 0.299 4.258 3.960 -0.002 0.000 0.275 54 G C -0.614 174.376 174.900 0.150 0.000 1.342 54 G CA -0.780 44.415 45.100 0.158 0.000 1.030 54 G HN 0.775 nan 8.290 nan 0.000 0.520 55 L N -0.036 121.219 121.223 0.053 0.000 2.439 55 L HA 0.463 4.802 4.340 -0.002 0.000 0.269 55 L C 1.288 178.070 176.870 -0.146 0.000 1.179 55 L CA 1.766 56.562 54.840 -0.073 0.000 0.828 55 L CB 0.712 42.620 42.059 -0.252 0.000 1.106 55 L HN 1.187 nan 8.230 nan 0.000 0.467 56 G N 2.232 110.879 108.800 -0.255 0.000 2.273 56 G HA2 0.042 4.001 3.960 -0.002 0.000 0.162 56 G HA3 0.042 4.001 3.960 -0.002 0.000 0.162 56 G C 0.621 175.358 174.900 -0.272 0.000 1.006 56 G CA 0.073 44.887 45.100 -0.476 0.000 0.704 56 G HN 1.587 nan 8.290 nan 0.000 0.487 57 G N -0.566 108.197 108.800 -0.062 0.000 2.907 57 G HA2 0.052 4.011 3.960 -0.002 0.000 0.242 57 G HA3 0.052 4.011 3.960 -0.002 0.000 0.242 57 G C 1.032 175.935 174.900 0.006 0.000 1.448 57 G CA 0.586 45.709 45.100 0.037 0.000 0.911 57 G HN 1.332 nan 8.290 nan 0.000 0.553 58 T N -0.517 114.060 114.554 0.037 0.000 2.122 58 T HA -0.356 3.993 4.350 -0.002 0.000 0.159 58 T C 2.479 177.084 174.700 -0.159 0.000 1.894 58 T CA 3.353 65.419 62.100 -0.056 0.000 1.197 58 T CB -1.131 67.746 68.868 0.016 0.000 0.872 58 T HN 1.914 nan 8.240 nan 0.000 0.371 59 c N 0.587 119.123 118.600 -0.107 0.000 2.282 59 c HA -0.258 4.311 4.570 -0.002 0.000 0.241 59 c C 2.731 176.705 174.090 -0.194 0.000 1.033 59 c CA 2.088 58.341 56.329 -0.127 0.000 1.869 59 c CB -1.521 40.943 42.510 -0.077 0.000 1.984 59 c HN 0.543 nan 8.230 nan 0.000 0.403 60 V N 1.563 121.366 119.914 -0.185 0.000 2.231 60 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 60 V C 2.237 178.182 176.094 -0.247 0.000 1.054 60 V CA 2.748 64.936 62.300 -0.186 0.000 1.015 60 V CB -0.707 30.998 31.823 -0.196 0.000 0.638 60 V HN 0.663 nan 8.190 nan 0.000 0.444 61 N N 0.140 118.642 118.700 -0.330 0.000 2.368 61 N HA -0.006 4.733 4.740 -0.002 0.000 0.176 61 N C 0.972 176.117 175.510 -0.608 0.000 1.021 61 N CA 1.605 54.368 53.050 -0.479 0.000 0.888 61 N CB 0.775 38.842 38.487 -0.701 0.000 0.995 61 N HN 0.576 nan 8.380 nan 0.000 0.437 62 V N -3.060 116.490 119.914 -0.606 0.000 2.864 62 V HA 0.675 4.794 4.120 -0.002 0.000 0.378 62 V C 0.175 176.130 176.094 -0.230 0.000 1.346 62 V CA -0.451 61.615 62.300 -0.390 0.000 1.328 62 V CB 0.526 32.009 31.823 -0.568 0.000 1.361 62 V HN 0.148 nan 8.190 nan 0.000 0.641 63 G N -0.257 108.307 108.800 -0.393 0.000 3.321 63 G HA2 0.258 4.217 3.960 -0.002 0.000 0.169 63 G HA3 0.258 4.217 3.960 -0.002 0.000 0.169 63 G C 0.857 175.578 174.900 -0.298 0.000 1.153 63 G CA 0.614 45.583 45.100 -0.219 0.000 1.007 63 G HN 0.326 nan 8.290 nan 0.000 0.668 64 c N 1.033 119.543 118.600 -0.151 0.000 2.336 64 c HA -0.128 4.441 4.570 -0.002 0.000 0.275 64 c C 2.754 176.695 174.090 -0.248 0.000 1.175 64 c CA 0.878 57.115 56.329 -0.153 0.000 1.771 64 c CB -1.492 40.958 42.510 -0.100 0.000 2.030 64 c HN 0.441 nan 8.230 nan 0.000 0.442 65 I N 2.747 123.176 120.570 -0.236 0.000 2.069 65 I HA -0.152 4.017 4.170 -0.002 0.000 0.237 65 I C 0.285 176.222 176.117 -0.300 0.000 1.053 65 I CA 2.065 63.237 61.300 -0.214 0.000 1.311 65 I CB -2.916 34.999 38.000 -0.141 0.000 1.030 65 I HN 0.269 nan 8.210 nan 0.000 0.398 66 P HA -0.206 nan 4.420 nan 0.000 0.215 66 P C 1.689 178.649 177.300 -0.566 0.000 1.153 66 P CA 1.648 64.413 63.100 -0.559 0.000 0.853 66 P CB -0.133 31.028 31.700 -0.898 0.000 0.788 67 K N 1.231 121.249 120.400 -0.636 0.000 1.978 67 K HA -0.205 4.114 4.320 -0.002 0.000 0.214 67 K C 2.209 178.704 176.600 -0.176 0.000 1.049 67 K CA 2.053 58.217 56.287 -0.206 0.000 0.939 67 K CB -0.726 31.759 32.500 -0.024 0.000 0.721 67 K HN -0.129 nan 8.250 nan 0.000 0.441 68 K N 1.044 121.296 120.400 -0.246 0.000 2.063 68 K HA -0.075 4.244 4.320 -0.002 0.000 0.208 68 K C 2.328 178.805 176.600 -0.205 0.000 1.048 68 K CA 1.326 57.444 56.287 -0.281 0.000 0.928 68 K CB -0.381 31.862 32.500 -0.428 0.000 0.713 68 K HN 0.235 nan 8.250 nan 0.000 0.442 69 L N -0.150 120.927 121.223 -0.243 0.000 2.012 69 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 69 L C 2.564 179.279 176.870 -0.258 0.000 1.073 69 L CA 1.750 56.452 54.840 -0.231 0.000 0.748 69 L CB -0.362 41.566 42.059 -0.219 0.000 0.891 69 L HN 0.307 nan 8.230 nan 0.000 0.431 70 M N -1.467 117.908 119.600 -0.375 0.000 2.175 70 M HA -0.222 4.257 4.480 -0.002 0.000 0.264 70 M C 2.331 178.399 176.300 -0.386 0.000 1.063 70 M CA 1.474 56.454 55.300 -0.535 0.000 1.119 70 M CB -0.674 31.278 32.600 -1.080 0.000 1.377 70 M HN 0.279 nan 8.290 nan 0.000 0.415 71 H N 0.414 119.281 119.070 -0.339 0.000 2.456 71 H HA -0.194 4.361 4.556 -0.002 0.000 0.296 71 H C 1.960 177.271 175.328 -0.029 0.000 1.079 71 H CA 1.983 58.013 56.048 -0.030 0.000 1.322 71 H CB -0.060 29.747 29.762 0.075 0.000 1.388 71 H HN 0.316 nan 8.280 nan 0.000 0.538 72 Q N 0.228 119.882 119.800 -0.243 0.000 2.172 72 Q HA 0.053 4.392 4.340 -0.002 0.000 0.200 72 Q C 2.289 178.181 176.000 -0.180 0.000 0.964 72 Q CA 1.455 57.108 55.803 -0.250 0.000 0.855 72 Q CB -0.525 28.100 28.738 -0.187 0.000 0.918 72 Q HN 0.528 nan 8.270 nan 0.000 0.444 73 A N 0.326 123.051 122.820 -0.158 0.000 1.898 73 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 73 A C 2.294 179.816 177.584 -0.102 0.000 1.181 73 A CA 1.685 53.655 52.037 -0.111 0.000 0.620 73 A CB -1.138 17.788 19.000 -0.122 0.000 0.819 73 A HN 0.515 nan 8.150 nan 0.000 0.442 74 A N -0.256 122.515 122.820 -0.082 0.000 1.902 74 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 74 A C 2.188 179.753 177.584 -0.032 0.000 1.181 74 A CA 1.442 53.469 52.037 -0.015 0.000 0.623 74 A CB -0.588 18.483 19.000 0.119 0.000 0.818 74 A HN 0.463 nan 8.150 nan 0.000 0.443 75 L N -1.042 120.116 121.223 -0.107 0.000 2.017 75 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 75 L C 2.499 179.346 176.870 -0.038 0.000 1.073 75 L CA 0.812 55.601 54.840 -0.084 0.000 0.745 75 L CB -0.527 41.426 42.059 -0.178 0.000 0.894 75 L HN 0.292 nan 8.230 nan 0.000 0.432 76 L N 0.257 121.444 121.223 -0.060 0.000 2.043 76 L HA -0.156 4.183 4.340 -0.002 0.000 0.212 76 L C 2.578 179.441 176.870 -0.013 0.000 1.075 76 L CA 2.106 56.922 54.840 -0.041 0.000 0.752 76 L CB -1.811 40.218 42.059 -0.049 0.000 0.891 76 L HN 0.238 nan 8.230 nan 0.000 0.432 77 G N -1.382 107.414 108.800 -0.006 0.000 2.459 77 G HA2 -0.392 3.567 3.960 -0.002 0.000 0.217 77 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.217 77 G C 1.476 176.393 174.900 0.028 0.000 1.183 77 G CA 0.964 46.074 45.100 0.017 0.000 0.776 77 G HN 0.444 nan 8.290 nan 0.000 0.552 78 Q N 0.891 120.709 119.800 0.030 0.000 2.135 78 Q HA 0.029 4.368 4.340 -0.002 0.000 0.204 78 Q C 2.539 178.576 176.000 0.062 0.000 0.981 78 Q CA 2.139 57.970 55.803 0.046 0.000 0.856 78 Q CB -0.619 28.149 28.738 0.051 0.000 0.902 78 Q HN 0.403 nan 8.270 nan 0.000 0.425 79 A N 0.104 122.953 122.820 0.048 0.000 1.930 79 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 79 A C 2.097 179.704 177.584 0.038 0.000 1.175 79 A CA 1.327 53.393 52.037 0.047 0.000 0.627 79 A CB -0.743 18.257 19.000 0.000 0.000 0.815 79 A HN 0.468 nan 8.150 nan 0.000 0.443 80 L N -0.432 120.803 121.223 0.020 0.000 2.129 80 L HA -0.276 4.063 4.340 -0.002 0.000 0.212 80 L C 2.921 179.830 176.870 0.065 0.000 1.087 80 L CA 1.372 56.225 54.840 0.021 0.000 0.757 80 L CB -0.457 41.615 42.059 0.021 0.000 0.896 80 L HN 0.455 nan 8.230 nan 0.000 0.434 81 Q N -0.161 119.684 119.800 0.075 0.000 2.020 81 Q HA -0.188 4.151 4.340 -0.002 0.000 0.198 81 Q C 1.844 177.922 176.000 0.130 0.000 0.974 81 Q CA 1.679 57.536 55.803 0.090 0.000 0.829 81 Q CB -0.389 28.393 28.738 0.073 0.000 0.894 81 Q HN 0.516 nan 8.270 nan 0.000 0.433 82 D N 0.788 121.283 120.400 0.159 0.000 2.218 82 D HA -0.121 4.518 4.640 -0.002 0.000 0.204 82 D C 2.026 178.547 176.300 0.369 0.000 0.976 82 D CA 1.352 55.507 54.000 0.258 0.000 0.853 82 D CB -0.180 40.804 40.800 0.308 0.000 0.939 82 D HN 0.246 nan 8.370 nan 0.000 0.481 83 S N 0.397 116.255 115.700 0.262 0.000 2.383 83 S HA -0.199 4.270 4.470 -0.002 0.000 0.229 83 S C 1.903 176.783 174.600 0.468 0.000 1.030 83 S CA 0.640 59.036 58.200 0.327 0.000 1.002 83 S CB -0.227 63.011 63.200 0.063 0.000 0.829 83 S HN 0.203 nan 8.310 nan 0.000 0.467 84 R N 1.884 122.562 120.500 0.296 0.000 2.070 84 R HA -0.011 4.328 4.340 -0.002 0.000 0.233 84 R C 2.148 178.558 176.300 0.183 0.000 1.137 84 R CA 1.793 58.033 56.100 0.234 0.000 0.945 84 R CB -0.738 29.650 30.300 0.148 0.000 0.845 84 R HN 0.534 nan 8.270 nan 0.000 0.430 85 N N -0.067 118.716 118.700 0.137 0.000 2.272 85 N HA -0.182 4.557 4.740 -0.002 0.000 0.185 85 N C 0.834 176.316 175.510 -0.048 0.000 1.014 85 N CA 1.112 54.164 53.050 0.004 0.000 0.870 85 N CB -0.191 38.242 38.487 -0.090 0.000 0.975 85 N HN 0.282 nan 8.380 nan 0.000 0.433 86 Y N -0.607 119.767 120.300 0.123 0.000 2.471 86 Y HA 0.263 4.812 4.550 -0.002 0.000 0.286 86 Y C 1.618 177.489 175.900 -0.047 0.000 1.188 86 Y CA 0.211 58.365 58.100 0.091 0.000 1.286 86 Y CB 0.197 38.777 38.460 0.200 0.000 1.072 86 Y HN 0.144 nan 8.280 nan 0.000 0.517 87 G N -1.833 106.998 108.800 0.052 0.000 2.168 87 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.197 87 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.197 87 G C -0.423 174.333 174.900 -0.239 0.000 0.997 87 G CA -0.695 44.321 45.100 -0.140 0.000 0.658 87 G HN 0.274 nan 8.290 nan 0.000 0.513 88 W N 2.061 123.411 121.300 0.083 0.000 2.342 88 W HA 0.603 5.262 4.660 -0.002 0.000 0.310 88 W C 0.785 177.333 176.519 0.048 0.000 1.128 88 W CA -0.856 56.525 57.345 0.061 0.000 1.322 88 W CB 0.777 30.275 29.460 0.063 0.000 1.251 88 W HN -0.042 nan 8.180 nan 0.000 0.439 89 K N 2.963 123.494 120.400 0.217 0.000 2.034 89 K HA 0.152 4.471 4.320 -0.002 0.000 0.225 89 K C -0.307 176.389 176.600 0.160 0.000 1.190 89 K CA -0.092 56.281 56.287 0.144 0.000 1.152 89 K CB 0.165 32.720 32.500 0.091 0.000 1.300 89 K HN 0.248 nan 8.250 nan 0.000 0.268 90 V N 2.566 122.577 119.914 0.161 0.000 2.495 90 V HA 0.081 4.200 4.120 -0.002 0.000 0.298 90 V C -0.527 175.619 176.094 0.087 0.000 1.031 90 V CA -0.957 61.416 62.300 0.121 0.000 0.871 90 V CB 1.371 33.265 31.823 0.118 0.000 0.988 90 V HN 0.631 nan 8.190 nan 0.000 0.432 91 E N 3.974 124.214 120.200 0.067 0.000 3.231 91 E HA -0.195 4.154 4.350 -0.002 0.000 0.271 91 E C 0.946 177.580 176.600 0.055 0.000 0.877 91 E CA 0.697 57.130 56.400 0.054 0.000 0.973 91 E CB 0.327 30.054 29.700 0.045 0.000 0.922 91 E HN 0.759 nan 8.360 nan 0.000 0.532 92 E N 1.607 121.837 120.200 0.050 0.000 2.132 92 E HA -0.238 4.111 4.350 -0.002 0.000 0.218 92 E C 0.860 177.489 176.600 0.049 0.000 1.058 92 E CA 2.135 58.564 56.400 0.048 0.000 0.882 92 E CB 0.031 29.754 29.700 0.039 0.000 0.774 92 E HN 0.719 nan 8.360 nan 0.000 0.467 93 T N -4.094 110.488 114.554 0.046 0.000 2.864 93 T HA 0.704 5.053 4.350 -0.002 0.000 0.289 93 T C -0.651 174.079 174.700 0.050 0.000 1.082 93 T CA -0.865 61.264 62.100 0.049 0.000 1.009 93 T CB 1.921 70.817 68.868 0.046 0.000 1.234 93 T HN -0.116 nan 8.240 nan 0.000 0.526 94 V N 1.383 121.331 119.914 0.057 0.000 2.851 94 V HA 0.512 4.631 4.120 -0.002 0.000 0.307 94 V C -0.828 175.314 176.094 0.081 0.000 1.129 94 V CA -1.119 61.218 62.300 0.061 0.000 0.932 94 V CB 2.356 34.214 31.823 0.059 0.000 1.024 94 V HN 0.893 nan 8.190 nan 0.000 0.426 95 K N 1.440 121.887 120.400 0.078 0.000 2.090 95 K HA 0.492 4.811 4.320 -0.002 0.000 0.250 95 K C -0.653 176.030 176.600 0.138 0.000 1.004 95 K CA -0.560 55.789 56.287 0.103 0.000 0.919 95 K CB 1.019 33.564 32.500 0.076 0.000 1.045 95 K HN 0.843 nan 8.250 nan 0.000 0.471 96 H N 0.442 119.556 119.070 0.074 0.000 2.587 96 H HA 0.140 4.695 4.556 -0.002 0.000 0.325 96 H C -1.070 174.327 175.328 0.116 0.000 1.012 96 H CA -0.472 55.629 56.048 0.087 0.000 1.213 96 H CB 0.847 30.674 29.762 0.107 0.000 1.431 96 H HN 0.356 nan 8.280 nan 0.000 0.492 97 D N 4.374 124.543 120.400 -0.386 0.000 2.339 97 D HA -0.098 4.541 4.640 -0.002 0.000 0.256 97 D C 0.606 176.776 176.300 -0.217 0.000 1.214 97 D CA -0.270 53.617 54.000 -0.189 0.000 0.877 97 D CB 0.480 41.193 40.800 -0.145 0.000 1.111 97 D HN 0.731 nan 8.370 nan 0.000 0.478 98 W N 4.802 126.062 121.300 -0.066 0.000 2.518 98 W HA -0.100 4.560 4.660 -0.000 0.000 0.273 98 W C 0.479 177.005 176.519 0.011 0.000 1.247 98 W CA 0.357 57.732 57.345 0.049 0.000 1.288 98 W CB 0.346 29.870 29.460 0.106 0.000 1.107 98 W HN 0.411 nan 8.180 nan 0.000 0.586 99 D N 0.685 121.171 120.400 0.143 0.000 2.077 99 D HA -0.193 4.446 4.640 -0.002 0.000 0.196 99 D C 2.063 178.314 176.300 -0.083 0.000 0.986 99 D CA 1.784 55.817 54.000 0.055 0.000 0.829 99 D CB -0.491 40.371 40.800 0.104 0.000 0.983 99 D HN 0.046 nan 8.370 nan 0.000 0.453 100 R N 0.800 121.246 120.500 -0.090 0.000 2.105 100 R HA -0.100 4.239 4.340 -0.002 0.000 0.239 100 R C 2.151 178.357 176.300 -0.157 0.000 1.135 100 R CA 1.226 57.260 56.100 -0.110 0.000 0.967 100 R CB -0.654 29.580 30.300 -0.110 0.000 0.861 100 R HN 0.235 nan 8.270 nan 0.000 0.442 101 M N -0.404 119.062 119.600 -0.223 0.000 2.091 101 M HA -0.149 4.330 4.480 -0.002 0.000 0.259 101 M C 1.950 178.078 176.300 -0.287 0.000 1.076 101 M CA 2.007 57.171 55.300 -0.226 0.000 1.111 101 M CB -0.274 32.221 32.600 -0.175 0.000 1.291 101 M HN 0.231 nan 8.290 nan 0.000 0.417 102 I N 0.297 120.586 120.570 -0.468 0.000 2.236 102 I HA -0.360 3.809 4.170 -0.002 0.000 0.249 102 I C 2.382 178.386 176.117 -0.188 0.000 1.102 102 I CA 2.016 63.075 61.300 -0.400 0.000 1.365 102 I CB -0.893 36.810 38.000 -0.494 0.000 1.051 102 I HN 0.598 nan 8.210 nan 0.000 0.420 103 E N 1.123 121.236 120.200 -0.145 0.000 2.013 103 E HA -0.294 4.055 4.350 -0.002 0.000 0.202 103 E C 2.263 178.822 176.600 -0.068 0.000 1.018 103 E CA 1.863 58.218 56.400 -0.074 0.000 0.834 103 E CB -0.114 29.552 29.700 -0.057 0.000 0.770 103 E HN 0.452 nan 8.360 nan 0.000 0.459 104 A N 0.613 123.384 122.820 -0.083 0.000 1.884 104 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 104 A C 2.490 180.043 177.584 -0.051 0.000 1.197 104 A CA 2.334 54.331 52.037 -0.067 0.000 0.637 104 A CB -1.192 17.756 19.000 -0.086 0.000 0.827 104 A HN 0.279 nan 8.150 nan 0.000 0.450 105 V N 0.055 119.916 119.914 -0.088 0.000 2.252 105 V HA -0.337 3.782 4.120 -0.002 0.000 0.249 105 V C 2.627 178.707 176.094 -0.023 0.000 1.056 105 V CA 2.222 64.479 62.300 -0.072 0.000 1.022 105 V CB -0.959 30.785 31.823 -0.132 0.000 0.641 105 V HN 0.603 nan 8.190 nan 0.000 0.445 106 Q N -0.308 119.473 119.800 -0.032 0.000 2.291 106 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 106 Q C 2.006 178.012 176.000 0.011 0.000 0.976 106 Q CA 1.463 57.263 55.803 -0.005 0.000 0.875 106 Q CB -0.611 28.129 28.738 0.004 0.000 0.927 106 Q HN 0.757 nan 8.270 nan 0.000 0.450 107 N N -0.543 118.166 118.700 0.015 0.000 2.216 107 N HA -0.123 4.616 4.740 -0.002 0.000 0.183 107 N C 1.790 177.340 175.510 0.066 0.000 1.017 107 N CA 0.559 53.625 53.050 0.027 0.000 0.861 107 N CB 0.028 38.526 38.487 0.018 0.000 0.986 107 N HN 0.329 nan 8.380 nan 0.000 0.428 108 H N 0.784 119.838 119.070 -0.027 0.000 2.284 108 H HA 0.027 4.582 4.556 -0.002 0.000 0.304 108 H C 2.015 177.344 175.328 0.002 0.000 1.069 108 H CA 1.138 57.175 56.048 -0.019 0.000 1.327 108 H CB 0.016 29.747 29.762 -0.052 0.000 1.387 108 H HN 0.140 nan 8.280 nan 0.000 0.498 109 I N 0.698 121.215 120.570 -0.088 0.000 2.300 109 I HA -0.244 3.925 4.170 -0.002 0.000 0.252 109 I C 2.714 178.800 176.117 -0.052 0.000 1.119 109 I CA 1.276 62.506 61.300 -0.116 0.000 1.384 109 I CB -0.655 37.299 38.000 -0.076 0.000 1.062 109 I HN 0.361 nan 8.210 nan 0.000 0.426 110 G N -0.331 108.465 108.800 -0.005 0.000 2.394 110 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.215 110 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.215 110 G C 1.759 176.722 174.900 0.105 0.000 1.165 110 G CA 0.875 46.006 45.100 0.050 0.000 0.784 110 G HN 0.395 nan 8.290 nan 0.000 0.535 111 S N 0.130 115.875 115.700 0.075 0.000 2.359 111 S HA -0.053 4.416 4.470 -0.002 0.000 0.224 111 S C 2.457 177.144 174.600 0.145 0.000 1.035 111 S CA 1.193 59.513 58.200 0.200 0.000 1.018 111 S CB -0.315 62.952 63.200 0.111 0.000 0.876 111 S HN 0.320 nan 8.310 nan 0.000 0.448 112 L N 1.515 122.701 121.223 -0.061 0.000 2.017 112 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 112 L C 2.613 179.578 176.870 0.158 0.000 1.073 112 L CA 1.383 56.205 54.840 -0.031 0.000 0.745 112 L CB -1.071 40.952 42.059 -0.061 0.000 0.894 112 L HN 0.349 nan 8.230 nan 0.000 0.432 113 N N -0.087 118.698 118.700 0.143 0.000 2.023 113 N HA -0.293 4.446 4.740 -0.002 0.000 0.200 113 N C 1.451 177.070 175.510 0.183 0.000 1.048 113 N CA 2.088 55.232 53.050 0.157 0.000 0.872 113 N CB -0.834 37.739 38.487 0.143 0.000 1.070 113 N HN 0.472 nan 8.380 nan 0.000 0.441 114 W N 2.088 123.399 121.300 0.019 0.000 2.321 114 W HA -0.122 4.537 4.660 -0.002 0.000 0.306 114 W C 2.345 178.853 176.519 -0.018 0.000 1.217 114 W CA 2.248 59.595 57.345 0.004 0.000 1.257 114 W CB -1.012 28.444 29.460 -0.008 0.000 1.145 114 W HN 0.114 nan 8.180 nan 0.000 0.509 115 G N -0.959 107.575 108.800 -0.445 0.000 2.442 115 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.219 115 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.219 115 G C 1.245 175.814 174.900 -0.552 0.000 1.141 115 G CA 1.300 45.963 45.100 -0.729 0.000 0.763 115 G HN 0.421 nan 8.290 nan 0.000 0.554 116 Y N -0.117 119.999 120.300 -0.307 0.000 2.184 116 Y HA 0.070 4.619 4.550 -0.002 0.000 0.290 116 Y C 2.968 178.698 175.900 -0.283 0.000 1.129 116 Y CA 1.184 59.126 58.100 -0.264 0.000 1.144 116 Y CB -0.285 38.036 38.460 -0.231 0.000 0.995 116 Y HN 0.020 nan 8.280 nan 0.000 0.513 117 R N -0.269 120.171 120.500 -0.101 0.000 2.204 117 R HA -0.196 4.143 4.340 -0.002 0.000 0.253 117 R C 1.807 178.038 176.300 -0.114 0.000 1.172 117 R CA 1.632 57.661 56.100 -0.118 0.000 0.994 117 R CB -0.427 29.882 30.300 0.014 0.000 0.874 117 R HN 0.219 nan 8.270 nan 0.000 0.462 118 V N -0.881 118.887 119.914 -0.243 0.000 2.403 118 V HA -0.008 4.111 4.120 -0.002 0.000 0.239 118 V C 2.181 178.152 176.094 -0.206 0.000 1.041 118 V CA 1.381 63.529 62.300 -0.253 0.000 1.051 118 V CB -0.392 31.150 31.823 -0.467 0.000 0.704 118 V HN 0.459 nan 8.190 nan 0.000 0.472 119 A N 0.456 123.123 122.820 -0.255 0.000 1.940 119 A HA -0.250 4.069 4.320 -0.002 0.000 0.221 119 A C 2.161 179.667 177.584 -0.131 0.000 1.190 119 A CA 2.300 54.215 52.037 -0.203 0.000 0.647 119 A CB -0.731 18.126 19.000 -0.238 0.000 0.821 119 A HN 0.517 nan 8.150 nan 0.000 0.457 120 L N -1.828 119.331 121.223 -0.106 0.000 2.046 120 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 120 L C 2.780 179.623 176.870 -0.046 0.000 1.077 120 L CA 1.869 56.667 54.840 -0.069 0.000 0.747 120 L CB -0.616 41.407 42.059 -0.060 0.000 0.896 120 L HN 0.423 nan 8.230 nan 0.000 0.432 121 R N 0.265 120.743 120.500 -0.037 0.000 2.148 121 R HA -0.115 4.224 4.340 -0.002 0.000 0.227 121 R C 2.097 178.378 176.300 -0.031 0.000 1.103 121 R CA 0.876 56.969 56.100 -0.012 0.000 0.983 121 R CB 0.111 30.416 30.300 0.007 0.000 0.874 121 R HN 0.340 nan 8.270 nan 0.000 0.451 122 E N 0.060 120.223 120.200 -0.062 0.000 2.358 122 E HA -0.099 4.250 4.350 -0.002 0.000 0.195 122 E C 0.564 177.125 176.600 -0.064 0.000 1.010 122 E CA 0.794 57.154 56.400 -0.067 0.000 0.856 122 E CB 0.313 29.956 29.700 -0.097 0.000 0.795 122 E HN 0.253 nan 8.360 nan 0.000 0.504 123 K N 0.848 121.209 120.400 -0.066 0.000 2.618 123 K HA 0.094 4.413 4.320 -0.002 0.000 0.207 123 K C -0.375 176.194 176.600 -0.052 0.000 1.058 123 K CA -0.224 56.022 56.287 -0.068 0.000 1.086 123 K CB 0.636 33.084 32.500 -0.087 0.000 0.827 123 K HN -0.169 nan 8.250 nan 0.000 0.481 124 K N 0.386 120.767 120.400 -0.032 0.000 3.156 124 K HA -0.156 4.163 4.320 -0.002 0.000 0.266 124 K C -0.680 175.913 176.600 -0.012 0.000 0.966 124 K CA 0.474 56.754 56.287 -0.013 0.000 0.719 124 K CB -1.820 30.674 32.500 -0.010 0.000 1.333 124 K HN 0.039 nan 8.250 nan 0.000 0.468 125 V N 1.300 121.202 119.914 -0.020 0.000 2.384 125 V HA 0.207 4.326 4.120 -0.002 0.000 0.287 125 V C 0.708 176.797 176.094 -0.009 0.000 1.020 125 V CA -0.945 61.335 62.300 -0.033 0.000 0.850 125 V CB 2.016 33.807 31.823 -0.054 0.000 0.987 125 V HN 0.076 nan 8.190 nan 0.000 0.436 126 V N 5.695 125.591 119.914 -0.029 0.000 2.572 126 V HA 0.139 4.258 4.120 -0.002 0.000 0.291 126 V C -0.458 175.633 176.094 -0.005 0.000 1.039 126 V CA -0.105 62.187 62.300 -0.013 0.000 1.055 126 V CB 0.628 32.434 31.823 -0.027 0.000 0.969 126 V HN 0.763 nan 8.190 nan 0.000 0.482 127 Y N 4.564 124.814 120.300 -0.084 0.000 2.331 127 Y HA 0.692 5.240 4.550 -0.002 0.000 0.334 127 Y C -0.473 175.393 175.900 -0.056 0.000 0.960 127 Y CA -1.604 56.447 58.100 -0.081 0.000 1.130 127 Y CB 1.615 40.049 38.460 -0.044 0.000 1.164 127 Y HN 0.688 nan 8.280 nan 0.000 0.458 128 E N 4.437 124.367 120.200 -0.450 0.000 2.191 128 E HA 0.241 4.590 4.350 -0.002 0.000 0.263 128 E C -0.963 175.324 176.600 -0.522 0.000 0.881 128 E CA -0.374 55.733 56.400 -0.488 0.000 0.757 128 E CB 0.733 30.287 29.700 -0.243 0.000 1.147 128 E HN 0.751 nan 8.360 nan 0.000 0.414 129 N N 3.179 121.544 118.700 -0.558 0.000 3.178 129 N HA 0.282 5.021 4.740 -0.002 0.000 0.300 129 N C -1.184 174.374 175.510 0.080 0.000 1.242 129 N CA 0.004 52.932 53.050 -0.203 0.000 1.192 129 N CB -0.043 38.355 38.487 -0.148 0.000 1.463 129 N HN 0.393 nan 8.380 nan 0.000 0.539 130 A N 1.828 124.711 122.820 0.106 0.000 2.515 130 A HA 0.273 4.592 4.320 -0.002 0.000 0.296 130 A C -1.660 176.028 177.584 0.174 0.000 1.094 130 A CA -0.620 51.519 52.037 0.169 0.000 0.718 130 A CB 0.816 19.871 19.000 0.092 0.000 1.307 130 A HN 0.552 nan 8.150 nan 0.000 0.408 131 Y N 1.496 121.773 120.300 -0.038 0.000 2.436 131 Y HA 0.452 5.000 4.550 -0.002 0.000 0.343 131 Y C 0.964 176.834 175.900 -0.049 0.000 1.008 131 Y CA 0.496 58.548 58.100 -0.080 0.000 1.241 131 Y CB 0.547 38.809 38.460 -0.331 0.000 1.153 131 Y HN 0.825 nan 8.280 nan 0.000 0.521 132 G N 4.633 113.311 108.800 -0.203 0.000 2.503 132 G HA2 0.415 4.374 3.960 -0.002 0.000 0.257 132 G HA3 0.415 4.374 3.960 -0.002 0.000 0.257 132 G C -1.351 173.510 174.900 -0.064 0.000 1.214 132 G CA -0.468 44.563 45.100 -0.115 0.000 0.839 132 G HN 0.684 nan 8.290 nan 0.000 0.559 133 Q N -0.293 119.491 119.800 -0.027 0.000 2.364 133 Q HA 0.244 4.583 4.340 -0.002 0.000 0.257 133 Q C -1.446 174.561 176.000 0.012 0.000 0.956 133 Q CA -0.663 55.157 55.803 0.029 0.000 0.924 133 Q CB 1.877 30.702 28.738 0.144 0.000 1.413 133 Q HN 0.453 nan 8.270 nan 0.000 0.418 134 F N 3.693 123.667 119.950 0.041 0.000 2.484 134 F HA 0.173 4.699 4.527 -0.002 0.000 0.360 134 F C 1.386 177.195 175.800 0.016 0.000 1.101 134 F CA 0.142 58.135 58.000 -0.012 0.000 1.251 134 F CB 0.579 39.536 39.000 -0.071 0.000 1.132 134 F HN 0.561 nan 8.300 nan 0.000 0.570 135 I N -0.590 120.127 120.570 0.246 0.000 4.471 135 I HA 0.623 4.792 4.170 -0.002 0.000 0.326 135 I C 0.664 176.850 176.117 0.114 0.000 1.300 135 I CA 0.084 61.472 61.300 0.148 0.000 1.237 135 I CB 0.514 38.587 38.000 0.122 0.000 1.195 135 I HN 0.522 nan 8.210 nan 0.000 0.427 136 G N 0.941 109.816 108.800 0.125 0.000 2.451 136 G HA2 0.419 4.378 3.960 -0.002 0.000 0.292 136 G HA3 0.419 4.378 3.960 -0.002 0.000 0.292 136 G C -3.264 171.686 174.900 0.084 0.000 1.427 136 G CA -1.058 44.090 45.100 0.081 0.000 0.792 136 G HN -0.255 nan 8.290 nan 0.000 0.498 137 P HA 0.144 nan 4.420 nan 0.000 0.261 137 P C -0.042 177.391 177.300 0.222 0.000 1.165 137 P CA 1.033 64.232 63.100 0.165 0.000 0.759 137 P CB 0.043 31.835 31.700 0.153 0.000 0.772 138 H N -0.910 118.108 119.070 -0.088 0.000 3.100 138 H HA -0.234 4.322 4.556 -0.002 0.000 0.271 138 H C 0.313 175.800 175.328 0.266 0.000 1.116 138 H CA 1.212 57.293 56.048 0.055 0.000 1.177 138 H CB -1.390 28.382 29.762 0.017 0.000 1.294 138 H HN 0.360 nan 8.280 nan 0.000 0.334 139 R N 0.108 120.765 120.500 0.262 0.000 2.637 139 R HA 0.733 5.072 4.340 -0.002 0.000 0.291 139 R C -0.771 175.711 176.300 0.304 0.000 0.963 139 R CA -0.650 55.639 56.100 0.315 0.000 0.901 139 R CB 1.728 32.163 30.300 0.225 0.000 1.160 139 R HN 0.314 nan 8.270 nan 0.000 0.457 140 I N 1.628 122.406 120.570 0.348 0.000 2.656 140 I HA 0.369 4.538 4.170 -0.002 0.000 0.292 140 I C -1.239 175.026 176.117 0.247 0.000 1.144 140 I CA -0.831 60.624 61.300 0.258 0.000 1.038 140 I CB 1.649 39.809 38.000 0.267 0.000 1.244 140 I HN 0.495 nan 8.210 nan 0.000 0.420 141 K N 6.414 126.914 120.400 0.167 0.000 2.227 141 K HA 0.670 4.989 4.320 -0.002 0.000 0.280 141 K C -0.885 175.815 176.600 0.166 0.000 1.041 141 K CA -0.422 55.955 56.287 0.149 0.000 0.905 141 K CB 1.381 33.943 32.500 0.103 0.000 1.068 141 K HN 0.658 nan 8.250 nan 0.000 0.470 142 A N 4.038 126.987 122.820 0.216 0.000 2.412 142 A HA 0.264 4.583 4.320 -0.002 0.000 0.334 142 A C -0.551 177.120 177.584 0.145 0.000 1.419 142 A CA -0.616 51.553 52.037 0.219 0.000 0.930 142 A CB 0.471 19.713 19.000 0.403 0.000 1.149 142 A HN 0.706 nan 8.150 nan 0.000 0.515 143 T N 3.773 118.383 114.554 0.094 0.000 2.761 143 T HA 0.190 4.539 4.350 -0.002 0.000 0.296 143 T C 0.873 175.573 174.700 -0.000 0.000 0.934 143 T CA -0.453 61.658 62.100 0.018 0.000 1.091 143 T CB 0.199 69.031 68.868 -0.059 0.000 0.896 143 T HN 0.857 nan 8.240 nan 0.000 0.515 144 N N 2.951 121.661 118.700 0.017 0.000 2.374 144 N HA 0.065 4.804 4.740 -0.002 0.000 0.284 144 N C 1.087 176.616 175.510 0.030 0.000 1.280 144 N CA -0.421 52.657 53.050 0.048 0.000 0.963 144 N CB 0.309 38.831 38.487 0.059 0.000 1.141 144 N HN 0.420 nan 8.380 nan 0.000 0.565 145 N N -0.548 118.232 118.700 0.134 0.000 2.120 145 N HA -0.102 4.636 4.740 -0.002 0.000 0.188 145 N C 0.363 175.925 175.510 0.088 0.000 1.024 145 N CA 1.420 54.590 53.050 0.201 0.000 0.852 145 N CB -0.007 38.617 38.487 0.228 0.000 1.003 145 N HN 0.543 nan 8.380 nan 0.000 0.424 146 K N -0.815 119.617 120.400 0.053 0.000 2.596 146 K HA 0.239 4.558 4.320 -0.002 0.000 0.211 146 K C 0.675 177.277 176.600 0.003 0.000 1.046 146 K CA 0.392 56.696 56.287 0.028 0.000 1.202 146 K CB 0.203 32.719 32.500 0.028 0.000 0.925 146 K HN 0.348 nan 8.250 nan 0.000 0.486 147 G N 1.347 110.136 108.800 -0.019 0.000 2.320 147 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 147 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 147 G C 0.044 174.931 174.900 -0.022 0.000 1.033 147 G CA -0.239 44.840 45.100 -0.035 0.000 0.620 147 G HN 0.193 nan 8.290 nan 0.000 0.517 148 K N 2.461 122.858 120.400 -0.004 0.000 2.453 148 K HA 0.221 4.540 4.320 -0.002 0.000 0.280 148 K C 0.645 177.250 176.600 0.009 0.000 1.045 148 K CA 0.626 56.915 56.287 0.004 0.000 1.059 148 K CB 0.393 32.901 32.500 0.014 0.000 0.901 148 K HN 0.714 nan 8.250 nan 0.000 0.475 149 E N 2.323 122.526 120.200 0.005 0.000 2.222 149 E HA 0.398 4.747 4.350 -0.002 0.000 0.272 149 E C -0.364 176.241 176.600 0.008 0.000 0.982 149 E CA -0.817 55.593 56.400 0.016 0.000 0.842 149 E CB 2.239 31.944 29.700 0.008 0.000 1.144 149 E HN 0.285 nan 8.360 nan 0.000 0.397 150 K N 1.350 121.760 120.400 0.017 0.000 2.512 150 K HA 0.461 4.780 4.320 -0.002 0.000 0.263 150 K C -1.699 174.814 176.600 -0.146 0.000 0.966 150 K CA -0.757 55.472 56.287 -0.097 0.000 0.851 150 K CB 1.961 34.390 32.500 -0.119 0.000 1.395 150 K HN 0.383 nan 8.250 nan 0.000 0.440 151 I N 3.649 124.021 120.570 -0.329 0.000 2.466 151 I HA 0.416 4.585 4.170 -0.002 0.000 0.289 151 I C -1.734 174.193 176.117 -0.317 0.000 1.026 151 I CA -0.527 60.668 61.300 -0.176 0.000 1.078 151 I CB 0.987 38.963 38.000 -0.041 0.000 1.249 151 I HN 0.647 nan 8.210 nan 0.000 0.429 152 Y N 4.276 124.688 120.300 0.186 0.000 2.570 152 Y HA 0.622 5.171 4.550 -0.002 0.000 0.345 152 Y C 0.291 176.390 175.900 0.332 0.000 1.014 152 Y CA -0.850 57.394 58.100 0.240 0.000 1.063 152 Y CB 1.964 40.593 38.460 0.282 0.000 1.272 152 Y HN 0.537 nan 8.280 nan 0.000 0.477 153 S N 0.544 116.552 115.700 0.513 0.000 2.548 153 S HA 0.992 5.461 4.470 -0.002 0.000 0.286 153 S C -1.069 173.806 174.600 0.458 0.000 1.098 153 S CA -0.608 57.922 58.200 0.551 0.000 0.930 153 S CB 2.037 65.524 63.200 0.478 0.000 1.070 153 S HN 1.150 nan 8.310 nan 0.000 0.480 154 A N 0.963 124.007 122.820 0.373 0.000 2.572 154 A HA 0.686 5.005 4.320 -0.002 0.000 0.295 154 A C 0.443 177.816 177.584 -0.352 0.000 1.072 154 A CA -0.566 51.445 52.037 -0.043 0.000 0.691 154 A CB 1.273 20.002 19.000 -0.452 0.000 1.291 154 A HN 0.969 nan 8.150 nan 0.000 0.404 155 E N 0.194 120.073 120.200 -0.535 0.000 2.110 155 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 155 E C 0.379 176.974 176.600 -0.008 0.000 0.988 155 E CA 1.023 57.105 56.400 -0.530 0.000 0.804 155 E CB 0.121 29.793 29.700 -0.046 0.000 0.745 155 E HN 0.547 nan 8.360 nan 0.000 0.458 156 R N -1.082 119.465 120.500 0.079 0.000 2.808 156 R HA 0.435 4.774 4.340 -0.002 0.000 0.272 156 R C -1.428 174.975 176.300 0.172 0.000 0.995 156 R CA -0.708 55.570 56.100 0.296 0.000 0.917 156 R CB 1.406 31.891 30.300 0.309 0.000 1.217 156 R HN -0.103 nan 8.270 nan 0.000 0.471 157 F N 1.110 121.209 119.950 0.248 0.000 2.565 157 F HA 0.450 4.976 4.527 -0.002 0.000 0.313 157 F C -0.718 175.216 175.800 0.223 0.000 1.091 157 F CA -0.941 57.195 58.000 0.227 0.000 0.915 157 F CB 1.796 41.016 39.000 0.366 0.000 1.208 157 F HN 0.175 nan 8.300 nan 0.000 0.453 158 L N 4.747 126.139 121.223 0.281 0.000 2.349 158 L HA 0.649 4.988 4.340 -0.002 0.000 0.278 158 L C -1.133 175.836 176.870 0.165 0.000 0.996 158 L CA -0.400 54.568 54.840 0.214 0.000 0.825 158 L CB 0.969 43.094 42.059 0.111 0.000 1.243 158 L HN 0.482 nan 8.230 nan 0.000 0.412 159 I N 5.675 126.348 120.570 0.172 0.000 2.312 159 I HA 0.569 4.738 4.170 -0.002 0.000 0.291 159 I C 0.325 176.490 176.117 0.079 0.000 1.031 159 I CA -0.166 61.204 61.300 0.116 0.000 1.293 159 I CB 1.379 39.461 38.000 0.136 0.000 1.403 159 I HN 0.832 nan 8.210 nan 0.000 0.484 160 A N 3.708 126.554 122.820 0.043 0.000 3.453 160 A HA 0.315 4.634 4.320 -0.002 0.000 0.262 160 A C 0.692 178.286 177.584 0.017 0.000 1.026 160 A CA -0.396 51.662 52.037 0.035 0.000 0.938 160 A CB -0.176 18.839 19.000 0.025 0.000 1.246 160 A HN 0.750 nan 8.150 nan 0.000 0.546 161 T N -2.604 111.962 114.554 0.020 0.000 3.065 161 T HA 0.448 4.797 4.350 -0.002 0.000 0.252 161 T C 1.367 176.094 174.700 0.044 0.000 1.099 161 T CA 1.052 63.160 62.100 0.013 0.000 1.063 161 T CB -0.183 68.682 68.868 -0.004 0.000 0.948 161 T HN 2.131 nan 8.240 nan 0.000 0.506 162 G N 1.286 110.118 108.800 0.053 0.000 2.641 162 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.254 162 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.254 162 G C -0.578 174.370 174.900 0.081 0.000 1.315 162 G CA 0.068 45.209 45.100 0.068 0.000 0.907 162 G HN 0.648 nan 8.290 nan 0.000 0.572 163 E N -0.686 119.569 120.200 0.093 0.000 2.447 163 E HA 0.820 5.169 4.350 -0.002 0.000 0.251 163 E C -0.001 176.676 176.600 0.129 0.000 0.910 163 E CA -1.121 55.340 56.400 0.100 0.000 0.841 163 E CB 1.315 31.066 29.700 0.084 0.000 1.403 163 E HN 0.455 nan 8.360 nan 0.000 0.400 164 R N 0.003 120.581 120.500 0.129 0.000 2.764 164 R HA 0.413 4.752 4.340 -0.002 0.000 0.270 164 R C -2.792 173.583 176.300 0.124 0.000 1.014 164 R CA -2.384 53.811 56.100 0.158 0.000 0.904 164 R CB 0.747 31.158 30.300 0.184 0.000 1.236 164 R HN 0.307 nan 8.270 nan 0.000 0.466 165 P HA 0.112 nan 4.420 nan 0.000 0.264 165 P C -0.452 176.879 177.300 0.051 0.000 1.193 165 P CA 0.016 63.145 63.100 0.048 0.000 0.763 165 P CB 0.541 32.249 31.700 0.013 0.000 0.810 166 R N 3.492 123.997 120.500 0.008 0.000 2.349 166 R HA 0.320 4.659 4.340 -0.002 0.000 0.299 166 R C -0.763 175.530 176.300 -0.012 0.000 1.027 166 R CA -0.387 55.742 56.100 0.049 0.000 0.958 166 R CB 0.294 30.618 30.300 0.040 0.000 1.047 166 R HN 0.382 nan 8.270 nan 0.000 0.468 167 Y N 2.489 122.812 120.300 0.037 0.000 2.432 167 Y HA 0.156 4.705 4.550 -0.002 0.000 0.322 167 Y C 1.272 177.190 175.900 0.030 0.000 1.246 167 Y CA -0.440 57.680 58.100 0.033 0.000 1.268 167 Y CB 1.366 39.845 38.460 0.031 0.000 1.276 167 Y HN 0.507 nan 8.280 nan 0.000 0.499 168 L N 0.633 121.983 121.223 0.211 0.000 2.049 168 L HA 0.042 4.381 4.340 -0.002 0.000 0.203 168 L C 1.541 178.483 176.870 0.120 0.000 1.074 168 L CA 1.592 56.510 54.840 0.130 0.000 0.749 168 L CB -0.439 41.686 42.059 0.109 0.000 0.907 168 L HN 1.053 nan 8.230 nan 0.000 0.439 169 G N -0.162 108.717 108.800 0.132 0.000 2.229 169 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.189 169 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.189 169 G C 0.344 175.283 174.900 0.065 0.000 1.000 169 G CA 0.057 45.205 45.100 0.080 0.000 0.663 169 G HN 0.351 nan 8.290 nan 0.000 0.493 170 I N -0.728 119.892 120.570 0.083 0.000 3.021 170 I HA 0.706 4.875 4.170 -0.002 0.000 0.303 170 I C -2.291 173.870 176.117 0.073 0.000 1.044 170 I CA -2.457 58.888 61.300 0.075 0.000 1.266 170 I CB 0.704 38.755 38.000 0.085 0.000 1.447 170 I HN -0.136 nan 8.210 nan 0.000 0.593 171 P HA 0.185 nan 4.420 nan 0.000 0.271 171 P C 0.555 177.923 177.300 0.113 0.000 1.220 171 P CA 0.819 63.962 63.100 0.072 0.000 0.768 171 P CB 0.963 32.706 31.700 0.071 0.000 0.848 172 G N 3.533 112.387 108.800 0.090 0.000 2.199 172 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.254 172 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.254 172 G C 0.994 175.968 174.900 0.122 0.000 0.982 172 G CA 0.624 45.811 45.100 0.145 0.000 0.632 172 G HN 0.582 nan 8.290 nan 0.000 0.529 173 D N 0.904 121.381 120.400 0.128 0.000 2.097 173 D HA -0.072 4.567 4.640 -0.002 0.000 0.195 173 D C 1.940 178.397 176.300 0.262 0.000 0.989 173 D CA 1.680 55.810 54.000 0.216 0.000 0.827 173 D CB -0.504 40.460 40.800 0.273 0.000 0.966 173 D HN 0.474 nan 8.370 nan 0.000 0.456 174 K N 0.031 120.431 120.400 -0.000 0.000 2.366 174 K HA -0.015 4.303 4.320 -0.002 0.000 0.198 174 K C 1.818 178.335 176.600 -0.139 0.000 1.044 174 K CA 0.884 57.039 56.287 -0.221 0.000 0.973 174 K CB 0.172 32.342 32.500 -0.551 0.000 0.767 174 K HN 0.434 nan 8.250 nan 0.000 0.475 175 E N -0.529 119.518 120.200 -0.254 0.000 2.364 175 E HA -0.073 4.276 4.350 -0.002 0.000 0.196 175 E C 0.668 176.933 176.600 -0.558 0.000 0.990 175 E CA 0.806 56.909 56.400 -0.495 0.000 0.886 175 E CB 0.097 29.307 29.700 -0.815 0.000 0.866 175 E HN 0.376 nan 8.360 nan 0.000 0.493 176 Y N 0.152 120.506 120.300 0.090 0.000 2.448 176 Y HA 0.284 4.834 4.550 -0.000 0.000 0.257 176 Y C 0.982 176.943 175.900 0.102 0.000 1.089 176 Y CA -1.160 56.990 58.100 0.084 0.000 1.245 176 Y CB 0.304 38.803 38.460 0.065 0.000 1.282 176 Y HN -0.038 nan 8.280 nan 0.000 0.529 177 C N 2.051 121.490 119.300 0.231 0.000 2.335 177 C HA 0.755 5.213 4.460 -0.002 0.000 0.363 177 C C 0.457 175.535 174.990 0.146 0.000 1.198 177 C CA -1.049 58.072 59.018 0.173 0.000 2.279 177 C CB 0.548 28.380 27.740 0.152 0.000 2.334 177 C HN 0.357 nan 8.230 nan 0.000 0.559 178 I N 0.207 120.813 120.570 0.061 0.000 2.846 178 I HA 0.837 5.006 4.170 -0.002 0.000 0.307 178 I C -0.061 176.017 176.117 -0.065 0.000 1.053 178 I CA -0.132 61.187 61.300 0.032 0.000 1.050 178 I CB 2.086 40.097 38.000 0.019 0.000 1.239 178 I HN 0.692 nan 8.210 nan 0.000 0.439 179 S N 1.359 117.021 115.700 -0.063 0.000 2.798 179 S HA 0.374 4.843 4.470 -0.002 0.000 0.312 179 S C 1.026 175.568 174.600 -0.097 0.000 1.122 179 S CA 0.019 58.153 58.200 -0.110 0.000 0.949 179 S CB 1.127 64.259 63.200 -0.113 0.000 1.235 179 S HN 0.923 nan 8.310 nan 0.000 0.552 180 S N 0.294 115.947 115.700 -0.078 0.000 2.400 180 S HA -0.182 4.287 4.470 -0.002 0.000 0.232 180 S C 1.006 175.573 174.600 -0.055 0.000 1.025 180 S CA 1.654 59.796 58.200 -0.096 0.000 0.993 180 S CB -1.064 62.197 63.200 0.102 0.000 0.808 180 S HN 0.677 nan 8.310 nan 0.000 0.478 181 D N 2.023 122.454 120.400 0.052 0.000 2.149 181 D HA -0.062 4.577 4.640 -0.002 0.000 0.198 181 D C 1.575 177.961 176.300 0.144 0.000 0.990 181 D CA 1.434 55.509 54.000 0.125 0.000 0.839 181 D CB -0.352 40.659 40.800 0.351 0.000 0.948 181 D HN 0.564 nan 8.370 nan 0.000 0.460 182 D N -0.043 120.411 120.400 0.090 0.000 2.277 182 D HA -0.045 4.594 4.640 -0.002 0.000 0.209 182 D C 2.250 178.551 176.300 0.001 0.000 0.970 182 D CA -0.199 53.858 54.000 0.094 0.000 0.874 182 D CB 0.094 40.953 40.800 0.098 0.000 0.982 182 D HN 0.105 nan 8.370 nan 0.000 0.504 183 L N 0.953 122.085 121.223 -0.152 0.000 1.978 183 L HA -0.216 4.123 4.340 -0.002 0.000 0.218 183 L C 1.723 178.512 176.870 -0.135 0.000 1.075 183 L CA 1.798 56.495 54.840 -0.240 0.000 0.767 183 L CB -0.777 40.972 42.059 -0.516 0.000 0.890 183 L HN -0.058 nan 8.230 nan 0.000 0.434 184 F N 0.288 120.315 119.950 0.129 0.000 2.724 184 F HA -0.067 4.459 4.527 -0.001 0.000 0.297 184 F C 1.866 177.681 175.800 0.025 0.000 1.200 184 F CA 0.780 58.811 58.000 0.052 0.000 1.468 184 F CB -0.764 38.208 39.000 -0.046 0.000 1.116 184 F HN 0.300 nan 8.300 nan 0.000 0.599 185 S N -2.184 113.628 115.700 0.187 0.000 3.067 185 S HA 0.222 4.691 4.470 -0.002 0.000 0.253 185 S C -0.026 174.677 174.600 0.172 0.000 0.942 185 S CA -0.542 57.751 58.200 0.155 0.000 1.197 185 S CB -0.765 62.528 63.200 0.156 0.000 1.143 185 S HN 0.095 nan 8.310 nan 0.000 0.638 186 L N 2.631 123.979 121.223 0.209 0.000 2.601 186 L HA 0.113 4.452 4.340 -0.002 0.000 0.277 186 L C -1.539 175.432 176.870 0.168 0.000 1.219 186 L CA -0.790 54.084 54.840 0.056 0.000 0.915 186 L CB 0.816 42.759 42.059 -0.195 0.000 1.160 186 L HN 0.121 nan 8.230 nan 0.000 0.494 187 P HA -0.074 nan 4.420 nan 0.000 0.226 187 P C -1.134 176.342 177.300 0.293 0.000 1.153 187 P CA 1.001 64.236 63.100 0.226 0.000 0.777 187 P CB 0.126 31.982 31.700 0.260 0.000 0.794 188 Y N -3.979 116.422 120.300 0.168 0.000 2.576 188 Y HA 0.561 5.110 4.550 -0.001 0.000 0.346 188 Y C -0.439 175.300 175.900 -0.267 0.000 1.018 188 Y CA -2.489 55.639 58.100 0.046 0.000 1.050 188 Y CB 0.140 38.598 38.460 -0.002 0.000 1.280 188 Y HN -0.347 nan 8.280 nan 0.000 0.474 189 C N 4.740 123.893 119.300 -0.245 0.000 2.627 189 C HA 0.271 4.730 4.460 -0.002 0.000 0.404 189 C C -1.028 173.683 174.990 -0.465 0.000 1.340 189 C CA -1.405 57.182 59.018 -0.718 0.000 1.758 189 C CB -0.180 27.451 27.740 -0.181 0.000 2.501 189 C HN 0.843 nan 8.230 nan 0.000 0.588 190 P HA 0.034 nan 4.420 nan 0.000 0.218 190 P C 1.030 178.250 177.300 -0.133 0.000 1.150 190 P CA 2.413 65.287 63.100 -0.376 0.000 0.841 190 P CB -0.152 31.254 31.700 -0.491 0.000 0.784 191 G N -0.784 107.933 108.800 -0.138 0.000 2.601 191 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.252 191 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.252 191 G C -0.381 174.502 174.900 -0.029 0.000 1.294 191 G CA -0.115 44.959 45.100 -0.044 0.000 0.912 191 G HN 0.520 nan 8.290 nan 0.000 0.574 192 K N 0.786 121.195 120.400 0.014 0.000 2.436 192 K HA 0.447 4.766 4.320 -0.002 0.000 0.282 192 K C 0.577 177.213 176.600 0.061 0.000 1.044 192 K CA 0.884 57.201 56.287 0.050 0.000 1.028 192 K CB -0.086 32.470 32.500 0.093 0.000 0.919 192 K HN 1.047 nan 8.250 nan 0.000 0.474 193 T N 2.404 116.939 114.554 -0.031 0.000 2.901 193 T HA 0.493 4.842 4.350 -0.002 0.000 0.293 193 T C -1.341 173.125 174.700 -0.390 0.000 1.084 193 T CA -1.117 60.896 62.100 -0.145 0.000 1.008 193 T CB 1.277 70.051 68.868 -0.158 0.000 1.170 193 T HN 0.442 nan 8.240 nan 0.000 0.509 194 L N 2.757 123.628 121.223 -0.586 0.000 2.341 194 L HA 0.801 5.140 4.340 -0.002 0.000 0.278 194 L C -1.284 175.349 176.870 -0.396 0.000 1.005 194 L CA -0.614 53.776 54.840 -0.749 0.000 0.818 194 L CB 1.872 43.209 42.059 -1.204 0.000 1.259 194 L HN 0.616 nan 8.230 nan 0.000 0.418 195 V N 5.780 125.499 119.914 -0.326 0.000 2.357 195 V HA 0.419 4.538 4.120 -0.002 0.000 0.284 195 V C -0.252 175.739 176.094 -0.173 0.000 1.018 195 V CA -0.725 61.439 62.300 -0.228 0.000 0.841 195 V CB 1.494 33.184 31.823 -0.221 0.000 0.991 195 V HN 0.541 nan 8.190 nan 0.000 0.437 196 V N 4.977 124.816 119.914 -0.126 0.000 2.385 196 V HA 0.899 5.018 4.120 -0.002 0.000 0.269 196 V C 0.737 176.801 176.094 -0.050 0.000 1.043 196 V CA 0.732 62.990 62.300 -0.071 0.000 0.906 196 V CB 0.504 32.300 31.823 -0.046 0.000 0.995 196 V HN 1.257 nan 8.190 nan 0.000 0.467 197 G N 3.996 112.785 108.800 -0.018 0.000 2.340 197 G HA2 0.482 4.441 3.960 -0.002 0.000 0.527 197 G HA3 0.482 4.441 3.960 -0.002 0.000 0.527 197 G C -0.409 174.510 174.900 0.031 0.000 1.381 197 G CA -0.030 45.071 45.100 0.002 0.000 1.001 197 G HN 1.349 nan 8.290 nan 0.000 0.626 198 A N -0.374 122.480 122.820 0.057 0.000 2.543 198 A HA 0.750 5.069 4.320 -0.002 0.000 0.279 198 A C 0.989 178.642 177.584 0.114 0.000 0.917 198 A CA 1.264 53.364 52.037 0.105 0.000 1.036 198 A CB -0.428 18.653 19.000 0.135 0.000 1.227 198 A HN 2.314 nan 8.150 nan 0.000 0.503 199 S N -0.697 115.044 115.700 0.068 0.000 2.661 199 S HA 0.356 4.825 4.470 -0.002 0.000 0.265 199 S C 1.178 175.853 174.600 0.125 0.000 1.225 199 S CA 0.195 58.433 58.200 0.062 0.000 0.986 199 S CB -0.102 63.047 63.200 -0.084 0.000 1.008 199 S HN 0.923 nan 8.310 nan 0.000 0.565 200 Y N -1.001 119.419 120.300 0.200 0.000 2.293 200 Y HA 0.032 4.581 4.550 -0.002 0.000 0.291 200 Y C 1.856 177.841 175.900 0.142 0.000 1.137 200 Y CA 0.916 59.123 58.100 0.178 0.000 1.202 200 Y CB -0.908 37.688 38.460 0.227 0.000 0.990 200 Y HN 0.270 nan 8.280 nan 0.000 0.537 201 V N 1.455 121.352 119.914 -0.028 0.000 2.343 201 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 201 V C 2.904 179.042 176.094 0.073 0.000 1.051 201 V CA 1.775 64.127 62.300 0.087 0.000 1.036 201 V CB -1.283 30.485 31.823 -0.092 0.000 0.654 201 V HN 0.661 nan 8.190 nan 0.000 0.451 202 A N -0.191 122.636 122.820 0.011 0.000 1.845 202 A HA -0.172 4.147 4.320 -0.002 0.000 0.215 202 A C 2.214 179.795 177.584 -0.006 0.000 1.195 202 A CA 1.940 53.967 52.037 -0.017 0.000 0.616 202 A CB -0.619 18.374 19.000 -0.011 0.000 0.832 202 A HN 0.474 nan 8.150 nan 0.000 0.443 203 L N -0.817 120.449 121.223 0.070 0.000 2.017 203 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 203 L C 2.685 179.594 176.870 0.065 0.000 1.073 203 L CA 1.763 56.656 54.840 0.087 0.000 0.745 203 L CB -0.709 41.444 42.059 0.157 0.000 0.894 203 L HN 0.499 nan 8.230 nan 0.000 0.432 204 E N -0.576 119.699 120.200 0.126 0.000 2.038 204 E HA -0.254 4.095 4.350 -0.002 0.000 0.195 204 E C 2.330 178.926 176.600 -0.007 0.000 1.000 204 E CA 1.809 58.300 56.400 0.151 0.000 0.803 204 E CB -0.232 29.644 29.700 0.292 0.000 0.750 204 E HN 0.536 nan 8.360 nan 0.000 0.448 205 C N 0.653 119.855 119.300 -0.163 0.000 2.436 205 C HA -0.147 4.312 4.460 -0.002 0.000 0.277 205 C C 2.948 177.457 174.990 -0.801 0.000 1.241 205 C CA 0.873 59.426 59.018 -0.774 0.000 1.721 205 C CB -1.097 26.415 27.740 -0.379 0.000 2.043 205 C HN 0.556 nan 8.230 nan 0.000 0.472 206 A N 0.855 123.450 122.820 -0.375 0.000 1.903 206 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 206 A C 2.394 179.848 177.584 -0.216 0.000 1.191 206 A CA 2.471 54.339 52.037 -0.282 0.000 0.638 206 A CB -1.439 17.432 19.000 -0.215 0.000 0.823 206 A HN 0.592 nan 8.150 nan 0.000 0.451 207 G N -0.184 108.542 108.800 -0.123 0.000 2.459 207 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.217 207 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.217 207 G C 1.393 176.357 174.900 0.107 0.000 1.183 207 G CA 1.465 46.582 45.100 0.028 0.000 0.776 207 G HN 0.839 nan 8.290 nan 0.000 0.552 208 F N 0.602 120.644 119.950 0.153 0.000 2.259 208 F HA 0.271 4.796 4.527 -0.003 0.000 0.298 208 F C 2.206 178.073 175.800 0.112 0.000 1.088 208 F CA 0.223 58.317 58.000 0.158 0.000 1.358 208 F CB -0.769 38.354 39.000 0.206 0.000 1.040 208 F HN 0.056 nan 8.300 nan 0.000 0.505 209 L N 0.859 122.115 121.223 0.056 0.000 2.012 209 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 209 L C 2.978 179.905 176.870 0.096 0.000 1.073 209 L CA 1.457 56.376 54.840 0.132 0.000 0.748 209 L CB -1.129 40.869 42.059 -0.102 0.000 0.891 209 L HN 0.375 nan 8.230 nan 0.000 0.431 210 A N 0.148 122.987 122.820 0.032 0.000 1.877 210 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 210 A C 2.362 179.992 177.584 0.077 0.000 1.186 210 A CA 1.691 53.752 52.037 0.040 0.000 0.620 210 A CB -1.285 17.728 19.000 0.022 0.000 0.822 210 A HN 0.457 nan 8.150 nan 0.000 0.443 211 G N -0.720 108.148 108.800 0.113 0.000 2.470 211 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.220 211 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.220 211 G C 1.169 176.104 174.900 0.059 0.000 1.121 211 G CA 1.094 46.257 45.100 0.104 0.000 0.766 211 G HN 0.395 nan 8.290 nan 0.000 0.553 212 I N 0.655 121.264 120.570 0.066 0.000 3.684 212 I HA 0.279 4.448 4.170 -0.002 0.000 0.304 212 I C 1.889 178.023 176.117 0.028 0.000 1.278 212 I CA 0.337 61.605 61.300 -0.052 0.000 1.272 212 I CB 0.024 38.013 38.000 -0.019 0.000 1.029 212 I HN 0.285 nan 8.210 nan 0.000 0.458 213 G N -0.208 108.629 108.800 0.062 0.000 2.163 213 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.213 213 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.213 213 G C 0.335 175.275 174.900 0.067 0.000 0.991 213 G CA 0.025 45.168 45.100 0.072 0.000 0.653 213 G HN 0.284 nan 8.290 nan 0.000 0.518 214 L N 0.573 121.832 121.223 0.060 0.000 2.431 214 L HA 0.528 4.867 4.340 -0.002 0.000 0.260 214 L C 0.295 177.173 176.870 0.014 0.000 1.098 214 L CA -0.916 53.944 54.840 0.033 0.000 0.800 214 L CB 0.787 42.854 42.059 0.014 0.000 1.210 214 L HN 0.138 nan 8.230 nan 0.000 0.465 215 D N 1.376 121.780 120.400 0.006 0.000 2.347 215 D HA 0.300 4.939 4.640 -0.002 0.000 0.235 215 D C -1.092 175.194 176.300 -0.024 0.000 1.149 215 D CA -0.116 53.887 54.000 0.005 0.000 0.850 215 D CB 1.147 41.963 40.800 0.026 0.000 1.061 215 D HN 0.066 nan 8.370 nan 0.000 0.487 216 V N 3.280 123.160 119.914 -0.056 0.000 2.715 216 V HA 0.539 4.658 4.120 -0.002 0.000 0.310 216 V C 0.330 176.323 176.094 -0.169 0.000 1.054 216 V CA -0.627 61.596 62.300 -0.129 0.000 0.928 216 V CB 2.235 33.968 31.823 -0.151 0.000 1.007 216 V HN 0.574 nan 8.190 nan 0.000 0.437 217 T N 2.464 116.866 114.554 -0.254 0.000 2.893 217 T HA 0.644 4.993 4.350 -0.002 0.000 0.293 217 T C -0.963 173.509 174.700 -0.379 0.000 1.027 217 T CA -0.490 61.438 62.100 -0.286 0.000 0.988 217 T CB 1.984 70.735 68.868 -0.195 0.000 1.043 217 T HN 0.364 nan 8.240 nan 0.000 0.461 218 V N 3.284 122.928 119.914 -0.450 0.000 2.407 218 V HA 0.466 4.585 4.120 -0.002 0.000 0.291 218 V C -0.282 175.711 176.094 -0.170 0.000 1.018 218 V CA -0.765 61.298 62.300 -0.394 0.000 0.842 218 V CB 1.598 33.021 31.823 -0.666 0.000 0.996 218 V HN 0.918 nan 8.190 nan 0.000 0.426 219 M N 6.301 125.849 119.600 -0.086 0.000 2.084 219 M HA 0.532 5.011 4.480 -0.002 0.000 0.351 219 M C -1.215 175.135 176.300 0.083 0.000 1.240 219 M CA -0.272 55.043 55.300 0.026 0.000 1.083 219 M CB 0.924 33.538 32.600 0.022 0.000 1.593 219 M HN 0.470 nan 8.290 nan 0.000 0.463 220 V N 6.356 126.362 119.914 0.153 0.000 2.394 220 V HA 0.327 4.446 4.120 -0.002 0.000 0.282 220 V C 0.929 177.101 176.094 0.130 0.000 1.031 220 V CA -0.573 61.816 62.300 0.150 0.000 0.881 220 V CB 1.234 33.171 31.823 0.190 0.000 0.982 220 V HN 0.980 nan 8.190 nan 0.000 0.451 221 R N 2.879 123.434 120.500 0.091 0.000 2.066 221 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 221 R C 1.796 178.123 176.300 0.046 0.000 1.131 221 R CA 2.001 58.139 56.100 0.063 0.000 0.955 221 R CB 0.205 30.532 30.300 0.045 0.000 0.851 221 R HN 0.905 nan 8.270 nan 0.000 0.432 222 S N -0.887 114.844 115.700 0.052 0.000 3.884 222 S HA 0.235 4.704 4.470 -0.002 0.000 0.174 222 S C 0.680 175.309 174.600 0.048 0.000 0.872 222 S CA -0.252 57.971 58.200 0.039 0.000 1.015 222 S CB -0.205 63.012 63.200 0.029 0.000 1.395 222 S HN 0.302 nan 8.310 nan 0.000 0.737 223 I N -0.239 120.362 120.570 0.052 0.000 3.170 223 I HA 0.662 4.831 4.170 -0.002 0.000 0.312 223 I C -1.139 175.022 176.117 0.074 0.000 1.085 223 I CA -1.607 59.724 61.300 0.052 0.000 0.999 223 I CB 1.589 39.615 38.000 0.044 0.000 1.233 223 I HN 0.305 nan 8.210 nan 0.000 0.467 224 L N 2.803 124.068 121.223 0.070 0.000 2.375 224 L HA 0.406 4.745 4.340 -0.002 0.000 0.271 224 L C -0.069 176.885 176.870 0.141 0.000 1.107 224 L CA -1.040 53.861 54.840 0.102 0.000 0.806 224 L CB 1.070 43.168 42.059 0.066 0.000 1.146 224 L HN 0.618 nan 8.230 nan 0.000 0.447 225 L N 2.030 123.371 121.223 0.197 0.000 3.943 225 L HA -0.234 4.105 4.340 -0.002 0.000 0.529 225 L C 0.708 177.744 176.870 0.276 0.000 1.173 225 L CA 0.291 55.324 54.840 0.322 0.000 0.737 225 L CB -1.272 41.045 42.059 0.430 0.000 1.321 225 L HN 0.675 nan 8.230 nan 0.000 0.794 226 R N 1.547 122.149 120.500 0.171 0.000 2.446 226 R HA 0.290 4.629 4.340 -0.002 0.000 0.325 226 R C 1.293 177.638 176.300 0.075 0.000 0.997 226 R CA 1.124 57.289 56.100 0.109 0.000 1.010 226 R CB 0.171 30.513 30.300 0.071 0.000 0.946 226 R HN 0.646 nan 8.270 nan 0.000 0.422 227 G N 3.728 112.566 108.800 0.063 0.000 2.797 227 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.195 227 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.195 227 G C -0.339 174.533 174.900 -0.048 0.000 1.026 227 G CA -0.628 44.450 45.100 -0.038 0.000 0.759 227 G HN 0.456 nan 8.290 nan 0.000 0.475 228 F N 2.701 122.748 119.950 0.160 0.000 2.371 228 F HA 0.480 5.006 4.527 -0.002 0.000 0.329 228 F C 0.820 176.713 175.800 0.155 0.000 1.107 228 F CA -0.924 57.208 58.000 0.220 0.000 1.137 228 F CB 0.855 40.037 39.000 0.303 0.000 1.214 228 F HN 0.055 nan 8.300 nan 0.000 0.536 229 D N 2.927 123.572 120.400 0.409 0.000 2.662 229 D HA -0.126 4.513 4.640 -0.002 0.000 0.237 229 D C 0.887 177.237 176.300 0.085 0.000 1.154 229 D CA 0.184 54.277 54.000 0.154 0.000 0.861 229 D CB 0.888 41.665 40.800 -0.037 0.000 1.146 229 D HN 0.479 nan 8.370 nan 0.000 0.518 230 Q N 3.163 122.997 119.800 0.056 0.000 2.170 230 Q HA -0.173 4.166 4.340 -0.002 0.000 0.203 230 Q C 1.361 177.338 176.000 -0.039 0.000 0.976 230 Q CA 1.177 56.993 55.803 0.022 0.000 0.858 230 Q CB -0.209 28.543 28.738 0.023 0.000 0.907 230 Q HN 0.675 nan 8.270 nan 0.000 0.433 231 D N -0.018 120.347 120.400 -0.058 0.000 2.104 231 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 231 D C 1.721 177.933 176.300 -0.146 0.000 0.994 231 D CA 1.227 55.172 54.000 -0.091 0.000 0.830 231 D CB 0.118 40.878 40.800 -0.067 0.000 0.959 231 D HN 0.033 nan 8.370 nan 0.000 0.452 232 M N 0.652 120.141 119.600 -0.185 0.000 2.067 232 M HA -0.032 4.447 4.480 -0.002 0.000 0.260 232 M C 2.514 178.620 176.300 -0.322 0.000 1.069 232 M CA 1.462 56.560 55.300 -0.337 0.000 1.117 232 M CB -1.652 30.556 32.600 -0.653 0.000 1.334 232 M HN 0.146 nan 8.290 nan 0.000 0.407 233 A N 1.296 123.985 122.820 -0.219 0.000 1.903 233 A HA -0.248 4.071 4.320 -0.002 0.000 0.219 233 A C 2.034 179.551 177.584 -0.112 0.000 1.191 233 A CA 2.280 54.245 52.037 -0.120 0.000 0.638 233 A CB -1.015 17.989 19.000 0.006 0.000 0.823 233 A HN 0.557 nan 8.150 nan 0.000 0.451 234 N N -0.100 118.534 118.700 -0.111 0.000 2.120 234 N HA -0.137 4.602 4.740 -0.002 0.000 0.188 234 N C 1.625 177.062 175.510 -0.123 0.000 1.024 234 N CA 1.625 54.603 53.050 -0.119 0.000 0.852 234 N CB -0.397 38.026 38.487 -0.106 0.000 1.003 234 N HN 0.607 nan 8.380 nan 0.000 0.424 235 K N 0.730 121.047 120.400 -0.138 0.000 2.057 235 K HA -0.009 4.310 4.320 -0.002 0.000 0.207 235 K C 2.124 178.694 176.600 -0.050 0.000 1.049 235 K CA 0.781 57.001 56.287 -0.112 0.000 0.931 235 K CB -0.146 32.250 32.500 -0.175 0.000 0.714 235 K HN 0.173 nan 8.250 nan 0.000 0.440 236 I N 0.611 121.131 120.570 -0.083 0.000 2.226 236 I HA -0.223 3.946 4.170 -0.002 0.000 0.245 236 I C 2.513 178.658 176.117 0.046 0.000 1.100 236 I CA 1.444 62.734 61.300 -0.018 0.000 1.374 236 I CB -0.701 37.263 38.000 -0.061 0.000 1.057 236 I HN 0.306 nan 8.210 nan 0.000 0.413 237 G N 0.253 109.027 108.800 -0.044 0.000 2.421 237 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 237 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 237 G C 1.510 176.337 174.900 -0.122 0.000 1.171 237 G CA 0.526 45.536 45.100 -0.150 0.000 0.775 237 G HN 0.391 nan 8.290 nan 0.000 0.543 238 E N -0.531 119.616 120.200 -0.089 0.000 2.085 238 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 238 E C 2.182 178.815 176.600 0.055 0.000 0.994 238 E CA 0.915 57.288 56.400 -0.044 0.000 0.801 238 E CB -0.284 29.391 29.700 -0.042 0.000 0.743 238 E HN 0.550 nan 8.360 nan 0.000 0.453 239 H N 0.535 119.633 119.070 0.046 0.000 2.321 239 H HA -0.087 4.469 4.556 -0.001 0.000 0.300 239 H C 2.131 177.601 175.328 0.237 0.000 1.087 239 H CA 1.491 57.626 56.048 0.144 0.000 1.319 239 H CB 0.016 29.842 29.762 0.106 0.000 1.379 239 H HN 0.154 nan 8.280 nan 0.000 0.501 240 M N 0.321 120.083 119.600 0.270 0.000 2.080 240 M HA -0.181 4.298 4.480 -0.002 0.000 0.260 240 M C 2.468 178.934 176.300 0.276 0.000 1.068 240 M CA 1.884 57.358 55.300 0.290 0.000 1.109 240 M CB -0.267 32.574 32.600 0.402 0.000 1.342 240 M HN 0.321 nan 8.290 nan 0.000 0.405 241 E N 0.651 121.009 120.200 0.262 0.000 2.031 241 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 241 E C 1.676 178.315 176.600 0.065 0.000 0.994 241 E CA 1.297 57.824 56.400 0.211 0.000 0.800 241 E CB 0.020 29.778 29.700 0.096 0.000 0.752 241 E HN 0.456 nan 8.360 nan 0.000 0.447 242 E N -0.931 119.259 120.200 -0.017 0.000 2.333 242 E HA -0.210 4.139 4.350 -0.002 0.000 0.200 242 E C 1.011 177.417 176.600 -0.324 0.000 1.010 242 E CA 0.972 57.273 56.400 -0.166 0.000 0.841 242 E CB -0.055 29.512 29.700 -0.221 0.000 0.757 242 E HN 0.430 nan 8.360 nan 0.000 0.508 243 H N -2.395 116.603 119.070 -0.119 0.000 2.755 243 H HA 0.217 4.772 4.556 -0.002 0.000 0.273 243 H C 1.021 176.328 175.328 -0.035 0.000 1.055 243 H CA 0.474 56.459 56.048 -0.104 0.000 1.191 243 H CB 1.537 31.209 29.762 -0.150 0.000 1.536 243 H HN 0.231 nan 8.280 nan 0.000 0.529 244 G N 0.336 109.172 108.800 0.060 0.000 2.380 244 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.197 244 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.197 244 G C 0.183 175.108 174.900 0.041 0.000 1.001 244 G CA -0.281 44.845 45.100 0.044 0.000 0.668 244 G HN 0.195 nan 8.290 nan 0.000 0.483 245 I N 2.582 123.189 120.570 0.061 0.000 2.517 245 I HA 0.197 4.366 4.170 -0.002 0.000 0.285 245 I C 0.564 176.667 176.117 -0.025 0.000 1.106 245 I CA 0.242 61.523 61.300 -0.032 0.000 1.402 245 I CB 0.704 38.674 38.000 -0.050 0.000 1.399 245 I HN 0.048 nan 8.210 nan 0.000 0.535 246 K N 6.542 126.872 120.400 -0.117 0.000 2.143 246 K HA 0.533 4.852 4.320 -0.002 0.000 0.272 246 K C -1.095 175.388 176.600 -0.196 0.000 1.001 246 K CA -0.373 55.892 56.287 -0.037 0.000 0.915 246 K CB 1.146 33.635 32.500 -0.018 0.000 1.047 246 K HN 0.242 nan 8.250 nan 0.000 0.458 247 F N 1.912 121.862 119.950 0.001 0.000 2.495 247 F HA 0.445 4.971 4.527 -0.001 0.000 0.327 247 F C 0.079 175.885 175.800 0.010 0.000 1.103 247 F CA -0.866 57.138 58.000 0.007 0.000 0.949 247 F CB 1.281 40.291 39.000 0.016 0.000 1.142 247 F HN 0.224 nan 8.300 nan 0.000 0.457 248 I N 3.958 124.630 120.570 0.170 0.000 2.382 248 I HA 0.390 4.559 4.170 -0.002 0.000 0.285 248 I C -0.547 175.704 176.117 0.224 0.000 1.007 248 I CA -0.702 60.665 61.300 0.111 0.000 1.142 248 I CB 1.220 39.217 38.000 -0.005 0.000 1.289 248 I HN 0.496 nan 8.210 nan 0.000 0.453 249 R N 5.191 125.847 120.500 0.260 0.000 2.357 249 R HA 0.409 4.748 4.340 -0.002 0.000 0.296 249 R C -0.338 176.172 176.300 0.351 0.000 1.052 249 R CA -0.623 55.635 56.100 0.264 0.000 0.988 249 R CB 0.412 30.816 30.300 0.173 0.000 1.025 249 R HN 0.415 nan 8.270 nan 0.000 0.469 250 Q N 0.543 120.459 119.800 0.194 0.000 2.453 250 Q HA -0.208 4.131 4.340 -0.002 0.000 0.330 250 Q C -1.527 174.387 176.000 -0.142 0.000 1.417 250 Q CA 1.056 56.876 55.803 0.029 0.000 0.902 250 Q CB -1.369 27.325 28.738 -0.073 0.000 1.154 250 Q HN 0.447 nan 8.270 nan 0.000 0.395 251 F N -1.503 118.471 119.950 0.041 0.000 2.591 251 F HA 0.735 5.262 4.527 -0.000 0.000 0.309 251 F C -0.135 175.686 175.800 0.035 0.000 1.098 251 F CA -1.055 56.968 58.000 0.038 0.000 0.937 251 F CB 1.889 40.915 39.000 0.043 0.000 1.250 251 F HN -0.153 nan 8.300 nan 0.000 0.447 252 V N 3.545 123.572 119.914 0.190 0.000 2.638 252 V HA 0.447 4.566 4.120 -0.002 0.000 0.306 252 V C -2.427 173.747 176.094 0.134 0.000 1.052 252 V CA -2.336 60.039 62.300 0.125 0.000 0.885 252 V CB 2.378 34.240 31.823 0.066 0.000 0.999 252 V HN 0.450 nan 8.190 nan 0.000 0.424 253 P HA 0.206 nan 4.420 nan 0.000 0.264 253 P C 0.676 178.032 177.300 0.094 0.000 1.193 253 P CA 0.280 63.443 63.100 0.105 0.000 0.763 253 P CB 0.405 32.159 31.700 0.089 0.000 0.810 254 I N 0.159 120.785 120.570 0.093 0.000 4.139 254 I HA 0.373 4.542 4.170 -0.002 0.000 0.320 254 I C 0.522 176.685 176.117 0.076 0.000 1.290 254 I CA 0.336 61.683 61.300 0.078 0.000 1.253 254 I CB 0.334 38.377 38.000 0.073 0.000 1.122 254 I HN 0.129 nan 8.210 nan 0.000 0.421 255 K N 1.506 121.956 120.400 0.083 0.000 2.557 255 K HA 0.532 4.851 4.320 -0.002 0.000 0.261 255 K C -1.993 174.662 176.600 0.092 0.000 0.932 255 K CA -0.514 55.823 56.287 0.084 0.000 0.829 255 K CB 3.771 36.311 32.500 0.067 0.000 1.358 255 K HN -0.109 nan 8.250 nan 0.000 0.430 256 V N 5.005 124.988 119.914 0.115 0.000 2.445 256 V HA 0.340 4.459 4.120 -0.002 0.000 0.283 256 V C -1.080 175.092 176.094 0.130 0.000 1.014 256 V CA -0.309 62.066 62.300 0.125 0.000 0.852 256 V CB 1.351 33.274 31.823 0.167 0.000 1.021 256 V HN 0.831 nan 8.190 nan 0.000 0.435 257 E N 4.410 124.624 120.200 0.024 0.000 2.212 257 E HA 0.434 4.783 4.350 -0.002 0.000 0.270 257 E C -0.693 175.730 176.600 -0.294 0.000 0.956 257 E CA -0.898 55.457 56.400 -0.075 0.000 0.825 257 E CB 2.153 31.830 29.700 -0.037 0.000 1.167 257 E HN 0.650 nan 8.360 nan 0.000 0.400 258 Q N 3.295 122.743 119.800 -0.585 0.000 2.406 258 Q HA 0.158 4.497 4.340 -0.002 0.000 0.242 258 Q C 0.249 176.067 176.000 -0.303 0.000 1.036 258 Q CA -0.219 55.191 55.803 -0.655 0.000 0.904 258 Q CB 0.469 28.567 28.738 -1.066 0.000 1.244 258 Q HN 0.757 nan 8.270 nan 0.000 0.478 259 I N 2.090 122.537 120.570 -0.204 0.000 2.034 259 I HA -0.187 3.982 4.170 -0.002 0.000 0.228 259 I C 1.023 177.070 176.117 -0.118 0.000 1.041 259 I CA 1.306 62.529 61.300 -0.129 0.000 1.321 259 I CB 0.031 37.969 38.000 -0.103 0.000 1.062 259 I HN 0.637 nan 8.210 nan 0.000 0.389 260 E N 0.049 120.184 120.200 -0.108 0.000 2.235 260 E HA 0.595 4.944 4.350 -0.002 0.000 0.265 260 E C -1.053 175.494 176.600 -0.088 0.000 0.940 260 E CA -0.731 55.619 56.400 -0.085 0.000 0.819 260 E CB 1.803 31.463 29.700 -0.066 0.000 1.206 260 E HN 0.312 nan 8.360 nan 0.000 0.409 261 A N 1.490 124.272 122.820 -0.064 0.000 2.248 261 A HA 0.897 5.216 4.320 -0.002 0.000 0.316 261 A C 0.223 177.766 177.584 -0.067 0.000 1.101 261 A CA 0.224 52.230 52.037 -0.052 0.000 0.875 261 A CB 0.863 19.851 19.000 -0.020 0.000 1.207 261 A HN 0.871 nan 8.150 nan 0.000 0.504 262 G N -1.735 107.014 108.800 -0.084 0.000 2.357 262 G HA2 0.426 4.385 3.960 -0.002 0.000 0.643 262 G HA3 0.426 4.385 3.960 -0.002 0.000 0.643 262 G C 0.305 175.063 174.900 -0.238 0.000 1.358 262 G CA 0.468 45.495 45.100 -0.121 0.000 0.986 262 G HN 1.842 nan 8.290 nan 0.000 0.620 263 T N -0.929 113.441 114.554 -0.306 0.000 2.334 263 T HA 0.014 4.363 4.350 -0.002 0.000 0.224 263 T C -1.404 172.730 174.700 -0.942 0.000 1.464 263 T CA 1.590 63.281 62.100 -0.682 0.000 1.331 263 T CB -1.370 67.261 68.868 -0.396 0.000 0.874 263 T HN 0.484 nan 8.240 nan 0.000 0.385 264 P HA 0.383 nan 4.420 nan 0.000 0.271 264 P C 0.307 177.490 177.300 -0.195 0.000 1.233 264 P CA 0.038 62.964 63.100 -0.291 0.000 0.764 264 P CB 0.830 32.516 31.700 -0.022 0.000 0.825 265 G N 3.822 112.535 108.800 -0.145 0.000 2.574 265 G HA2 0.475 4.434 3.960 -0.002 0.000 0.248 265 G HA3 0.475 4.434 3.960 -0.002 0.000 0.248 265 G C -0.671 174.193 174.900 -0.059 0.000 1.422 265 G CA -0.633 44.409 45.100 -0.097 0.000 1.051 265 G HN 0.368 nan 8.290 nan 0.000 0.560 266 R N -0.910 119.549 120.500 -0.068 0.000 2.514 266 R HA 0.511 4.850 4.340 -0.002 0.000 0.296 266 R C -1.789 174.458 176.300 -0.089 0.000 1.012 266 R CA -0.557 55.504 56.100 -0.066 0.000 0.897 266 R CB 1.764 32.020 30.300 -0.073 0.000 1.184 266 R HN 0.186 nan 8.270 nan 0.000 0.440 267 L N 1.850 123.036 121.223 -0.062 0.000 2.409 267 L HA 0.537 4.876 4.340 -0.002 0.000 0.262 267 L C -0.440 176.401 176.870 -0.048 0.000 0.992 267 L CA -0.611 54.182 54.840 -0.077 0.000 0.817 267 L CB 2.079 44.122 42.059 -0.028 0.000 1.350 267 L HN 0.449 nan 8.230 nan 0.000 0.411 268 R N 1.228 121.692 120.500 -0.060 0.000 2.514 268 R HA 0.845 5.184 4.340 -0.002 0.000 0.301 268 R C -1.725 174.584 176.300 0.015 0.000 0.962 268 R CA -0.530 55.540 56.100 -0.051 0.000 0.882 268 R CB 1.739 31.998 30.300 -0.068 0.000 1.143 268 R HN 0.450 nan 8.270 nan 0.000 0.452 269 V N 5.610 125.553 119.914 0.049 0.000 2.378 269 V HA 0.369 4.488 4.120 -0.002 0.000 0.288 269 V C -0.665 175.472 176.094 0.071 0.000 1.016 269 V CA -0.607 61.755 62.300 0.103 0.000 0.840 269 V CB 1.860 33.811 31.823 0.213 0.000 0.994 269 V HN 0.552 nan 8.190 nan 0.000 0.431 270 V N 4.244 124.199 119.914 0.068 0.000 2.581 270 V HA 0.962 5.081 4.120 -0.002 0.000 0.303 270 V C 0.122 176.274 176.094 0.096 0.000 1.041 270 V CA -0.379 61.960 62.300 0.065 0.000 0.907 270 V CB 1.720 33.574 31.823 0.051 0.000 0.994 270 V HN 1.004 nan 8.190 nan 0.000 0.442 271 A N 3.170 126.067 122.820 0.128 0.000 2.547 271 A HA 0.643 4.962 4.320 -0.002 0.000 0.297 271 A C -0.814 176.938 177.584 0.280 0.000 1.056 271 A CA -0.526 51.622 52.037 0.184 0.000 0.688 271 A CB 1.890 21.016 19.000 0.210 0.000 1.282 271 A HN 0.683 nan 8.150 nan 0.000 0.400 272 Q N 0.512 120.431 119.800 0.198 0.000 2.407 272 Q HA 0.505 4.844 4.340 -0.002 0.000 0.214 272 Q C -0.153 175.852 176.000 0.008 0.000 1.043 272 Q CA 0.021 55.905 55.803 0.135 0.000 0.983 272 Q CB 1.108 29.872 28.738 0.043 0.000 1.211 272 Q HN 0.825 nan 8.270 nan 0.000 0.564 273 S N -0.348 115.174 115.700 -0.297 0.000 2.454 273 S HA 0.244 4.713 4.470 -0.002 0.000 0.306 273 S C 0.542 174.879 174.600 -0.438 0.000 1.100 273 S CA -0.440 57.219 58.200 -0.902 0.000 1.087 273 S CB 1.280 63.775 63.200 -1.175 0.000 1.019 273 S HN 0.669 nan 8.310 nan 0.000 0.480 274 T N 4.906 119.234 114.554 -0.376 0.000 2.788 274 T HA -0.105 4.244 4.350 -0.002 0.000 0.268 274 T C 1.824 176.417 174.700 -0.179 0.000 1.044 274 T CA 1.125 63.112 62.100 -0.189 0.000 1.139 274 T CB -0.399 68.395 68.868 -0.123 0.000 0.867 274 T HN 0.633 nan 8.240 nan 0.000 0.454 275 N N 1.490 120.043 118.700 -0.245 0.000 2.051 275 N HA -0.149 4.590 4.740 -0.002 0.000 0.199 275 N C 2.012 177.451 175.510 -0.118 0.000 1.045 275 N CA 2.352 55.303 53.050 -0.164 0.000 0.884 275 N CB -0.376 38.002 38.487 -0.181 0.000 1.082 275 N HN 0.586 nan 8.380 nan 0.000 0.495 276 S N -1.500 114.122 115.700 -0.131 0.000 3.420 276 S HA 0.309 4.778 4.470 -0.002 0.000 0.173 276 S C 0.984 175.543 174.600 -0.068 0.000 0.800 276 S CA -0.392 57.764 58.200 -0.074 0.000 0.963 276 S CB 1.479 64.654 63.200 -0.041 0.000 1.236 276 S HN 0.163 nan 8.310 nan 0.000 0.827 277 E N 0.375 120.546 120.200 -0.048 0.000 2.626 277 E HA 0.205 4.554 4.350 -0.002 0.000 0.198 277 E C -0.451 176.160 176.600 0.018 0.000 0.943 277 E CA -0.010 56.378 56.400 -0.020 0.000 1.515 277 E CB 0.601 30.300 29.700 -0.002 0.000 1.677 277 E HN 0.665 nan 8.360 nan 0.000 0.897 278 E N 1.946 122.169 120.200 0.038 0.000 2.765 278 E HA -0.058 4.291 4.350 -0.002 0.000 0.256 278 E C -0.368 176.364 176.600 0.221 0.000 0.935 278 E CA 0.466 56.941 56.400 0.125 0.000 0.954 278 E CB 0.367 30.177 29.700 0.184 0.000 0.908 278 E HN 0.088 nan 8.360 nan 0.000 0.500 279 I N 5.475 126.156 120.570 0.185 0.000 2.577 279 I HA 0.380 4.549 4.170 -0.002 0.000 0.305 279 I C 0.372 176.590 176.117 0.169 0.000 0.986 279 I CA -0.858 60.562 61.300 0.199 0.000 1.189 279 I CB 1.229 39.295 38.000 0.109 0.000 1.355 279 I HN 0.509 nan 8.210 nan 0.000 0.476 280 I N 1.896 122.541 120.570 0.125 0.000 3.145 280 I HA 0.797 4.966 4.170 -0.002 0.000 0.313 280 I C -1.311 174.794 176.117 -0.020 0.000 1.122 280 I CA -0.688 60.593 61.300 -0.032 0.000 0.987 280 I CB 2.347 40.171 38.000 -0.294 0.000 1.236 280 I HN 0.664 nan 8.210 nan 0.000 0.453 281 E N 0.993 121.158 120.200 -0.059 0.000 2.401 281 E HA 0.837 5.186 4.350 -0.002 0.000 0.280 281 E C -1.093 175.445 176.600 -0.103 0.000 1.039 281 E CA -0.949 55.421 56.400 -0.050 0.000 0.814 281 E CB 1.677 31.353 29.700 -0.040 0.000 1.275 281 E HN 1.176 nan 8.360 nan 0.000 0.448 282 G N 0.464 109.174 108.800 -0.150 0.000 2.579 282 G HA2 0.406 4.365 3.960 -0.002 0.000 0.292 282 G HA3 0.406 4.365 3.960 -0.002 0.000 0.292 282 G C -1.605 172.983 174.900 -0.521 0.000 1.484 282 G CA -0.928 43.963 45.100 -0.349 0.000 0.813 282 G HN 0.516 nan 8.290 nan 0.000 0.515 283 E N -0.139 119.695 120.200 -0.609 0.000 2.227 283 E HA 0.541 4.890 4.350 -0.002 0.000 0.282 283 E C -1.325 174.862 176.600 -0.689 0.000 1.015 283 E CA -0.292 55.823 56.400 -0.476 0.000 0.823 283 E CB 1.066 30.600 29.700 -0.276 0.000 1.081 283 E HN 0.443 nan 8.360 nan 0.000 0.396 284 Y N 2.289 122.560 120.300 -0.047 0.000 2.441 284 Y HA 0.173 4.722 4.550 -0.001 0.000 0.334 284 Y C 0.854 176.731 175.900 -0.039 0.000 1.061 284 Y CA -1.069 57.004 58.100 -0.044 0.000 1.032 284 Y CB 1.480 39.915 38.460 -0.042 0.000 1.266 284 Y HN 0.498 nan 8.280 nan 0.000 0.441 285 N N 0.727 119.505 118.700 0.129 0.000 2.166 285 N HA -0.044 4.695 4.740 -0.002 0.000 0.186 285 N C 0.021 175.579 175.510 0.079 0.000 1.019 285 N CA 1.237 54.325 53.050 0.062 0.000 0.856 285 N CB 0.258 38.769 38.487 0.041 0.000 0.993 285 N HN 0.549 nan 8.380 nan 0.000 0.426 286 T N -0.184 114.418 114.554 0.080 0.000 2.896 286 T HA 0.543 4.892 4.350 -0.002 0.000 0.297 286 T C -0.823 173.882 174.700 0.009 0.000 1.108 286 T CA -0.549 61.586 62.100 0.059 0.000 1.004 286 T CB 3.116 71.997 68.868 0.021 0.000 1.159 286 T HN -0.334 nan 8.240 nan 0.000 0.499 287 V N 2.684 122.603 119.914 0.008 0.000 2.532 287 V HA 0.450 4.569 4.120 -0.002 0.000 0.294 287 V C -0.510 175.555 176.094 -0.048 0.000 1.036 287 V CA -0.713 61.560 62.300 -0.044 0.000 0.876 287 V CB 1.627 33.461 31.823 0.019 0.000 1.012 287 V HN 0.917 nan 8.190 nan 0.000 0.432 288 M N 6.223 125.759 119.600 -0.106 0.000 2.318 288 M HA 0.636 5.115 4.480 -0.002 0.000 0.347 288 M C -1.527 174.700 176.300 -0.122 0.000 1.175 288 M CA -0.465 54.766 55.300 -0.115 0.000 1.075 288 M CB 1.326 33.839 32.600 -0.144 0.000 1.614 288 M HN 0.530 nan 8.290 nan 0.000 0.456 289 L N 5.433 126.570 121.223 -0.143 0.000 2.313 289 L HA 0.499 4.838 4.340 -0.002 0.000 0.273 289 L C -0.117 176.665 176.870 -0.147 0.000 1.028 289 L CA -0.582 54.168 54.840 -0.150 0.000 0.871 289 L CB 1.001 42.931 42.059 -0.215 0.000 1.242 289 L HN 0.900 nan 8.230 nan 0.000 0.434 290 A N 4.820 127.576 122.820 -0.107 0.000 3.245 290 A HA 0.443 4.762 4.320 -0.002 0.000 0.282 290 A C 0.703 178.245 177.584 -0.069 0.000 1.417 290 A CA -0.334 51.650 52.037 -0.088 0.000 1.149 290 A CB -0.529 18.424 19.000 -0.078 0.000 1.155 290 A HN 0.815 nan 8.150 nan 0.000 0.602 291 I N -2.212 118.318 120.570 -0.067 0.000 3.637 291 I HA 0.621 4.790 4.170 -0.002 0.000 0.342 291 I C 0.508 176.607 176.117 -0.030 0.000 1.545 291 I CA 0.165 61.442 61.300 -0.038 0.000 1.126 291 I CB -0.100 37.885 38.000 -0.025 0.000 1.375 291 I HN 0.549 nan 8.210 nan 0.000 0.467 292 G N 1.837 110.611 108.800 -0.043 0.000 2.661 292 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.685 292 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.685 292 G C -0.916 173.978 174.900 -0.010 0.000 1.298 292 G CA -0.964 44.119 45.100 -0.029 0.000 0.855 292 G HN 0.588 nan 8.290 nan 0.000 0.560 293 R N -0.015 120.491 120.500 0.010 0.000 2.725 293 R HA 0.621 4.960 4.340 -0.002 0.000 0.277 293 R C -1.691 174.638 176.300 0.049 0.000 0.987 293 R CA -1.107 55.015 56.100 0.037 0.000 0.901 293 R CB 2.193 32.520 30.300 0.046 0.000 1.207 293 R HN 0.474 nan 8.270 nan 0.000 0.463 294 D N 1.411 121.851 120.400 0.067 0.000 2.308 294 D HA 0.266 4.905 4.640 -0.002 0.000 0.242 294 D C -0.122 176.223 176.300 0.075 0.000 1.059 294 D CA -0.377 53.663 54.000 0.067 0.000 0.830 294 D CB 2.042 42.886 40.800 0.074 0.000 1.161 294 D HN 0.629 nan 8.370 nan 0.000 0.494 295 A N 1.577 124.437 122.820 0.065 0.000 2.561 295 A HA -0.010 4.309 4.320 -0.002 0.000 0.234 295 A C 0.530 178.160 177.584 0.077 0.000 1.055 295 A CA 0.003 52.081 52.037 0.068 0.000 0.756 295 A CB 0.047 19.081 19.000 0.056 0.000 0.986 295 A HN 0.752 nan 8.150 nan 0.000 0.505 296 C N 2.853 122.202 119.300 0.081 0.000 2.700 296 C HA 0.381 4.840 4.460 -0.002 0.000 0.529 296 C C 1.739 176.776 174.990 0.079 0.000 1.093 296 C CA 0.278 59.351 59.018 0.091 0.000 1.320 296 C CB -2.105 25.692 27.740 0.095 0.000 1.478 296 C HN 0.933 nan 8.230 nan 0.000 0.598 297 T N -2.636 111.964 114.554 0.077 0.000 3.004 297 T HA 0.065 4.414 4.350 -0.002 0.000 0.266 297 T C 1.697 176.443 174.700 0.078 0.000 0.986 297 T CA -0.253 61.891 62.100 0.073 0.000 0.902 297 T CB 0.097 69.000 68.868 0.059 0.000 1.118 297 T HN 0.532 nan 8.240 nan 0.000 0.522 298 R N 2.521 123.069 120.500 0.079 0.000 2.060 298 R HA 0.159 4.498 4.340 -0.002 0.000 0.225 298 R C 0.881 177.234 176.300 0.088 0.000 1.155 298 R CA 0.731 56.875 56.100 0.073 0.000 0.930 298 R CB -0.536 29.803 30.300 0.065 0.000 0.829 298 R HN 0.306 nan 8.270 nan 0.000 0.433 299 K N 2.147 122.612 120.400 0.109 0.000 3.006 299 K HA 0.152 4.471 4.320 -0.002 0.000 0.265 299 K C 0.952 177.672 176.600 0.199 0.000 1.279 299 K CA 0.115 56.479 56.287 0.128 0.000 1.229 299 K CB -0.183 32.383 32.500 0.109 0.000 1.555 299 K HN 0.458 nan 8.250 nan 0.000 0.300 300 I N -4.309 116.360 120.570 0.164 0.000 4.219 300 I HA 0.289 4.458 4.170 -0.002 0.000 0.329 300 I C 0.499 176.724 176.117 0.181 0.000 1.427 300 I CA -0.563 60.837 61.300 0.167 0.000 1.151 300 I CB 0.805 38.861 38.000 0.094 0.000 1.369 300 I HN 0.251 nan 8.210 nan 0.000 0.521 301 G N 2.752 111.648 108.800 0.160 0.000 2.272 301 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.280 301 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.280 301 G C 0.467 175.477 174.900 0.184 0.000 1.067 301 G CA 0.531 45.727 45.100 0.160 0.000 0.902 301 G HN 0.493 nan 8.290 nan 0.000 0.500 302 L N -0.858 120.449 121.223 0.140 0.000 2.362 302 L HA -0.038 4.301 4.340 -0.002 0.000 0.219 302 L C 2.658 179.506 176.870 -0.037 0.000 1.134 302 L CA 1.752 56.628 54.840 0.061 0.000 0.807 302 L CB -0.161 41.926 42.059 0.047 0.000 0.927 302 L HN 0.504 nan 8.230 nan 0.000 0.447 303 E N -0.705 119.495 120.200 -0.000 0.000 2.028 303 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 303 E C 2.074 178.652 176.600 -0.036 0.000 0.988 303 E CA 1.640 58.029 56.400 -0.019 0.000 0.799 303 E CB -0.998 28.705 29.700 0.004 0.000 0.755 303 E HN 0.413 nan 8.360 nan 0.000 0.447 304 T N -0.800 113.749 114.554 -0.008 0.000 2.896 304 T HA -0.171 4.178 4.350 -0.002 0.000 0.270 304 T C 1.635 176.295 174.700 -0.068 0.000 1.104 304 T CA 1.521 63.617 62.100 -0.007 0.000 1.115 304 T CB -0.545 68.352 68.868 0.049 0.000 0.843 304 T HN 0.192 nan 8.240 nan 0.000 0.523 305 V N -3.956 115.852 119.914 -0.178 0.000 3.502 305 V HA 0.681 4.800 4.120 -0.002 0.000 0.288 305 V C 1.385 177.343 176.094 -0.228 0.000 1.461 305 V CA -0.109 62.027 62.300 -0.274 0.000 1.029 305 V CB -0.640 30.756 31.823 -0.711 0.000 0.843 305 V HN 0.707 nan 8.190 nan 0.000 0.438 306 G N 1.181 109.880 108.800 -0.169 0.000 2.353 306 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.294 306 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.294 306 G C -0.256 174.549 174.900 -0.159 0.000 1.077 306 G CA 0.240 45.263 45.100 -0.128 0.000 1.098 306 G HN 0.867 nan 8.290 nan 0.000 0.511 307 V N 1.660 121.471 119.914 -0.171 0.000 2.370 307 V HA 0.458 4.577 4.120 -0.002 0.000 0.283 307 V C 0.818 176.857 176.094 -0.093 0.000 1.023 307 V CA -0.347 61.857 62.300 -0.161 0.000 0.857 307 V CB 1.618 33.329 31.823 -0.188 0.000 0.985 307 V HN 0.730 nan 8.190 nan 0.000 0.443 308 K N 6.704 127.056 120.400 -0.081 0.000 2.298 308 K HA 0.711 5.030 4.320 -0.002 0.000 0.280 308 K C -0.546 176.030 176.600 -0.040 0.000 1.032 308 K CA -0.331 55.924 56.287 -0.052 0.000 0.958 308 K CB 1.416 33.887 32.500 -0.049 0.000 0.978 308 K HN 0.738 nan 8.250 nan 0.000 0.472 309 I N -0.792 119.764 120.570 -0.024 0.000 2.969 309 I HA 0.310 4.479 4.170 -0.002 0.000 0.307 309 I C -0.894 175.219 176.117 -0.008 0.000 1.149 309 I CA -1.105 60.188 61.300 -0.012 0.000 1.008 309 I CB 2.132 40.133 38.000 0.001 0.000 1.232 309 I HN 0.684 nan 8.210 nan 0.000 0.435 310 N N 4.129 122.826 118.700 -0.005 0.000 2.454 310 N HA -0.045 4.694 4.740 -0.002 0.000 0.285 310 N C 0.790 176.303 175.510 0.004 0.000 1.233 310 N CA 0.333 53.382 53.050 -0.002 0.000 1.036 310 N CB 0.319 38.805 38.487 -0.002 0.000 1.423 310 N HN 0.630 nan 8.380 nan 0.000 0.495 311 E N 2.008 122.210 120.200 0.004 0.000 2.279 311 E HA -0.272 4.077 4.350 -0.002 0.000 0.205 311 E C 1.300 177.907 176.600 0.012 0.000 1.028 311 E CA 1.094 57.499 56.400 0.008 0.000 0.830 311 E CB 0.197 29.900 29.700 0.006 0.000 0.736 311 E HN 0.688 nan 8.360 nan 0.000 0.478 312 K N 0.092 120.498 120.400 0.010 0.000 2.029 312 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 312 K C 2.181 178.791 176.600 0.017 0.000 1.042 312 K CA 1.663 57.957 56.287 0.013 0.000 0.949 312 K CB -0.064 32.441 32.500 0.009 0.000 0.740 312 K HN 0.182 nan 8.250 nan 0.000 0.442 313 T N -2.942 111.621 114.554 0.015 0.000 3.023 313 T HA 0.116 4.465 4.350 -0.002 0.000 0.266 313 T C 1.426 176.141 174.700 0.024 0.000 1.093 313 T CA 0.964 63.075 62.100 0.018 0.000 1.129 313 T CB -0.049 68.828 68.868 0.014 0.000 0.899 313 T HN 0.500 nan 8.240 nan 0.000 0.491 314 G N 1.294 110.108 108.800 0.024 0.000 2.179 314 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 314 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 314 G C 0.150 175.068 174.900 0.030 0.000 0.977 314 G CA 0.195 45.314 45.100 0.031 0.000 0.641 314 G HN 0.609 nan 8.290 nan 0.000 0.533 315 K N 0.027 120.440 120.400 0.022 0.000 2.102 315 K HA 0.656 4.975 4.320 -0.002 0.000 0.244 315 K C 0.531 177.137 176.600 0.011 0.000 1.021 315 K CA -0.530 55.769 56.287 0.019 0.000 0.913 315 K CB 1.032 33.539 32.500 0.012 0.000 1.062 315 K HN 0.285 nan 8.250 nan 0.000 0.485 316 I N 3.158 123.734 120.570 0.010 0.000 2.355 316 I HA 0.202 4.371 4.170 -0.002 0.000 0.288 316 I C -2.246 173.861 176.117 -0.016 0.000 0.999 316 I CA -2.384 58.916 61.300 -0.001 0.000 1.163 316 I CB 1.755 39.761 38.000 0.010 0.000 1.316 316 I HN 0.134 nan 8.210 nan 0.000 0.454 317 P HA 0.153 nan 4.420 nan 0.000 0.268 317 P C -0.770 176.504 177.300 -0.045 0.000 1.205 317 P CA -0.018 63.059 63.100 -0.038 0.000 0.771 317 P CB 1.090 32.767 31.700 -0.039 0.000 0.858 318 V N 1.525 121.408 119.914 -0.051 0.000 3.048 318 V HA 0.378 4.497 4.120 -0.002 0.000 0.303 318 V C 0.164 176.230 176.094 -0.047 0.000 1.214 318 V CA -0.470 61.803 62.300 -0.045 0.000 0.984 318 V CB 2.441 34.251 31.823 -0.021 0.000 1.054 318 V HN 0.720 nan 8.190 nan 0.000 0.430 319 T N 0.275 114.810 114.554 -0.032 0.000 2.701 319 T HA 0.112 4.461 4.350 -0.002 0.000 0.303 319 T C 0.784 175.480 174.700 -0.008 0.000 1.030 319 T CA 0.510 62.598 62.100 -0.020 0.000 1.010 319 T CB 0.450 69.314 68.868 -0.007 0.000 1.007 319 T HN 0.877 nan 8.240 nan 0.000 0.532 320 D N -1.070 119.330 120.400 0.000 0.000 2.358 320 D HA -0.015 4.624 4.640 -0.002 0.000 0.241 320 D C 0.760 177.099 176.300 0.064 0.000 1.094 320 D CA 0.346 54.355 54.000 0.015 0.000 0.907 320 D CB -0.305 40.505 40.800 0.018 0.000 0.893 320 D HN 0.827 nan 8.370 nan 0.000 0.528 321 E N -0.133 120.114 120.200 0.078 0.000 2.812 321 E HA 0.071 4.420 4.350 -0.002 0.000 0.211 321 E C -0.479 176.223 176.600 0.170 0.000 0.986 321 E CA -0.242 56.226 56.400 0.113 0.000 1.119 321 E CB 0.394 30.160 29.700 0.110 0.000 1.046 321 E HN 0.026 nan 8.360 nan 0.000 0.474 322 E N 0.877 121.165 120.200 0.146 0.000 2.791 322 E HA -0.247 4.102 4.350 -0.002 0.000 0.271 322 E C -0.197 176.561 176.600 0.263 0.000 1.044 322 E CA 0.746 57.251 56.400 0.175 0.000 0.814 322 E CB -1.310 28.503 29.700 0.189 0.000 1.400 322 E HN 0.329 nan 8.360 nan 0.000 0.423 323 Q N 0.746 120.640 119.800 0.157 0.000 2.241 323 Q HA 0.435 4.774 4.340 -0.002 0.000 0.254 323 Q C 0.467 176.363 176.000 -0.174 0.000 0.917 323 Q CA 0.067 55.799 55.803 -0.120 0.000 0.919 323 Q CB 0.987 29.630 28.738 -0.158 0.000 1.237 323 Q HN 0.278 nan 8.270 nan 0.000 0.434 324 T N 0.303 114.691 114.554 -0.277 0.000 2.793 324 T HA 0.105 4.454 4.350 -0.002 0.000 0.299 324 T C 0.986 175.561 174.700 -0.208 0.000 1.038 324 T CA 0.189 62.169 62.100 -0.199 0.000 0.948 324 T CB 0.260 69.004 68.868 -0.205 0.000 1.231 324 T HN 0.812 nan 8.240 nan 0.000 0.538 325 N N -0.716 117.883 118.700 -0.168 0.000 2.381 325 N HA -0.024 4.715 4.740 -0.002 0.000 0.182 325 N C 0.130 175.535 175.510 -0.174 0.000 1.025 325 N CA 0.300 53.266 53.050 -0.141 0.000 0.888 325 N CB -0.471 37.951 38.487 -0.109 0.000 0.965 325 N HN 0.363 nan 8.380 nan 0.000 0.438 326 V N 1.860 121.618 119.914 -0.261 0.000 2.334 326 V HA 0.204 4.323 4.120 -0.002 0.000 0.267 326 V C -1.403 174.453 176.094 -0.398 0.000 1.040 326 V CA -1.469 60.632 62.300 -0.332 0.000 0.866 326 V CB 1.275 32.782 31.823 -0.526 0.000 1.019 326 V HN 0.005 nan 8.190 nan 0.000 0.468 327 P HA -0.206 nan 4.420 nan 0.000 0.218 327 P C 0.947 178.162 177.300 -0.140 0.000 1.147 327 P CA 1.702 64.709 63.100 -0.155 0.000 0.827 327 P CB -0.042 31.670 31.700 0.020 0.000 0.778 328 Y N -2.988 117.233 120.300 -0.131 0.000 2.457 328 Y HA 0.442 4.991 4.550 -0.002 0.000 0.263 328 Y C 0.411 176.310 175.900 -0.001 0.000 1.164 328 Y CA -0.911 57.170 58.100 -0.032 0.000 1.274 328 Y CB -0.578 37.832 38.460 -0.084 0.000 1.097 328 Y HN -0.188 nan 8.280 nan 0.000 0.523 329 I N 1.355 121.588 120.570 -0.561 0.000 2.436 329 I HA 0.356 4.525 4.170 -0.002 0.000 0.289 329 I C -1.247 174.661 176.117 -0.348 0.000 1.010 329 I CA -0.936 60.166 61.300 -0.330 0.000 1.098 329 I CB 1.317 38.992 38.000 -0.541 0.000 1.266 329 I HN -0.040 nan 8.210 nan 0.000 0.434 330 Y N 3.840 124.148 120.300 0.014 0.000 2.630 330 Y HA 0.830 5.379 4.550 -0.002 0.000 0.337 330 Y C 0.176 176.101 175.900 0.041 0.000 1.051 330 Y CA -0.993 57.117 58.100 0.016 0.000 1.121 330 Y CB 2.047 40.522 38.460 0.026 0.000 1.299 330 Y HN 0.561 nan 8.280 nan 0.000 0.498 331 A N 1.465 124.407 122.820 0.204 0.000 2.449 331 A HA 0.836 5.155 4.320 -0.002 0.000 0.302 331 A C -1.815 175.847 177.584 0.129 0.000 1.048 331 A CA -0.529 51.589 52.037 0.134 0.000 0.708 331 A CB 1.251 20.300 19.000 0.081 0.000 1.274 331 A HN 0.569 nan 8.150 nan 0.000 0.410 332 I N 0.242 120.876 120.570 0.107 0.000 2.969 332 I HA 0.767 4.936 4.170 -0.002 0.000 0.307 332 I C 0.681 176.852 176.117 0.091 0.000 1.149 332 I CA 1.056 62.419 61.300 0.105 0.000 1.008 332 I CB 2.208 40.258 38.000 0.083 0.000 1.232 332 I HN 1.835 nan 8.210 nan 0.000 0.435 333 G N 3.785 112.648 108.800 0.105 0.000 2.642 333 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.231 333 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.231 333 G C 0.302 175.260 174.900 0.095 0.000 1.338 333 G CA 0.192 45.347 45.100 0.091 0.000 0.883 333 G HN 0.589 nan 8.290 nan 0.000 0.570 334 D N 0.204 120.654 120.400 0.083 0.000 2.133 334 D HA -0.195 4.444 4.640 -0.002 0.000 0.192 334 D C 2.573 178.915 176.300 0.069 0.000 1.001 334 D CA 2.148 56.197 54.000 0.080 0.000 0.844 334 D CB -0.405 40.442 40.800 0.078 0.000 0.944 334 D HN 0.851 nan 8.370 nan 0.000 0.447 335 I N -1.422 119.187 120.570 0.064 0.000 2.623 335 I HA -0.159 4.010 4.170 -0.002 0.000 0.261 335 I C 0.724 176.868 176.117 0.045 0.000 1.204 335 I CA 0.117 61.450 61.300 0.055 0.000 1.444 335 I CB -0.447 37.586 38.000 0.056 0.000 1.094 335 I HN -0.122 nan 8.210 nan 0.000 0.451 336 L N 1.805 123.058 121.223 0.049 0.000 2.482 336 L HA 0.082 4.421 4.340 -0.002 0.000 0.273 336 L C 0.562 177.436 176.870 0.008 0.000 1.228 336 L CA 0.649 55.505 54.840 0.027 0.000 0.827 336 L CB 0.016 42.097 42.059 0.035 0.000 1.099 336 L HN 0.324 nan 8.230 nan 0.000 0.494 337 E N 1.742 121.930 120.200 -0.020 0.000 2.191 337 E HA 0.108 4.457 4.350 -0.002 0.000 0.278 337 E C -0.774 175.794 176.600 -0.053 0.000 0.972 337 E CA -0.568 55.817 56.400 -0.026 0.000 0.804 337 E CB 0.580 30.265 29.700 -0.026 0.000 1.110 337 E HN 0.597 nan 8.360 nan 0.000 0.394 338 D N 3.214 123.592 120.400 -0.037 0.000 2.740 338 D HA -0.192 4.447 4.640 -0.002 0.000 0.231 338 D C -0.109 176.138 176.300 -0.088 0.000 1.194 338 D CA 0.880 54.852 54.000 -0.047 0.000 0.673 338 D CB -0.105 40.665 40.800 -0.050 0.000 0.995 338 D HN 0.382 nan 8.370 nan 0.000 0.411 339 K N -0.664 119.702 120.400 -0.057 0.000 2.071 339 K HA 0.605 4.924 4.320 -0.002 0.000 0.308 339 K C -0.397 176.265 176.600 0.105 0.000 0.953 339 K CA -0.388 55.863 56.287 -0.061 0.000 0.746 339 K CB 0.744 33.178 32.500 -0.110 0.000 3.469 339 K HN 0.035 nan 8.250 nan 0.000 1.213 340 V N 2.175 122.213 119.914 0.206 0.000 2.711 340 V HA 0.243 4.362 4.120 -0.002 0.000 0.304 340 V C -1.584 174.596 176.094 0.143 0.000 1.097 340 V CA -0.432 61.966 62.300 0.164 0.000 0.906 340 V CB 1.743 33.670 31.823 0.173 0.000 1.015 340 V HN 0.551 nan 8.190 nan 0.000 0.427 341 E N 6.680 126.952 120.200 0.119 0.000 2.515 341 E HA 0.402 4.751 4.350 -0.002 0.000 0.315 341 E C -0.708 175.970 176.600 0.130 0.000 1.523 341 E CA 0.320 56.792 56.400 0.120 0.000 1.704 341 E CB 0.070 29.841 29.700 0.119 0.000 1.395 341 E HN 0.499 nan 8.360 nan 0.000 0.490 342 L N 0.023 121.307 121.223 0.101 0.000 2.386 342 L HA 0.273 4.612 4.340 -0.002 0.000 0.271 342 L C 1.312 178.210 176.870 0.047 0.000 0.993 342 L CA -0.543 54.345 54.840 0.079 0.000 0.819 342 L CB 1.997 44.090 42.059 0.057 0.000 1.294 342 L HN 0.157 nan 8.230 nan 0.000 0.414 343 T N 1.981 116.559 114.554 0.039 0.000 2.624 343 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 343 T C -1.008 173.691 174.700 -0.001 0.000 1.041 343 T CA 1.919 64.029 62.100 0.016 0.000 1.159 343 T CB -0.591 68.280 68.868 0.006 0.000 0.863 343 T HN 0.496 nan 8.240 nan 0.000 0.434 344 P HA -0.072 nan 4.420 nan 0.000 0.216 344 P C 1.807 179.077 177.300 -0.049 0.000 1.150 344 P CA 0.890 63.973 63.100 -0.027 0.000 0.837 344 P CB -0.324 31.359 31.700 -0.029 0.000 0.786 345 V N -2.443 117.439 119.914 -0.053 0.000 2.488 345 V HA -0.059 4.060 4.120 -0.002 0.000 0.246 345 V C 2.164 178.213 176.094 -0.076 0.000 1.046 345 V CA 1.714 63.948 62.300 -0.110 0.000 1.053 345 V CB -1.828 29.920 31.823 -0.125 0.000 0.679 345 V HN 0.036 nan 8.190 nan 0.000 0.458 346 A N 1.953 124.764 122.820 -0.015 0.000 1.940 346 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 346 A C 2.250 179.828 177.584 -0.009 0.000 1.176 346 A CA 2.333 54.375 52.037 0.010 0.000 0.631 346 A CB -0.799 18.215 19.000 0.022 0.000 0.814 346 A HN 0.938 nan 8.150 nan 0.000 0.446 347 I N -3.531 117.025 120.570 -0.022 0.000 2.353 347 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 347 I C 2.215 178.310 176.117 -0.035 0.000 1.119 347 I CA 1.601 62.887 61.300 -0.023 0.000 1.417 347 I CB -0.614 37.374 38.000 -0.020 0.000 1.078 347 I HN 0.209 nan 8.210 nan 0.000 0.421 348 Q N 1.709 121.471 119.800 -0.062 0.000 2.020 348 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 348 Q C 2.587 178.547 176.000 -0.067 0.000 0.982 348 Q CA 2.168 57.924 55.803 -0.079 0.000 0.838 348 Q CB -0.357 28.303 28.738 -0.131 0.000 0.899 348 Q HN 0.713 nan 8.270 nan 0.000 0.423 349 A N 0.863 123.639 122.820 -0.074 0.000 1.892 349 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 349 A C 2.320 179.905 177.584 0.002 0.000 1.188 349 A CA 2.086 54.115 52.037 -0.014 0.000 0.631 349 A CB -1.274 17.760 19.000 0.056 0.000 0.822 349 A HN 0.498 nan 8.150 nan 0.000 0.447 350 G N -0.853 107.947 108.800 0.000 0.000 2.446 350 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 350 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 350 G C 1.798 176.697 174.900 -0.002 0.000 1.168 350 G CA 1.038 46.139 45.100 0.001 0.000 0.771 350 G HN 0.573 nan 8.290 nan 0.000 0.551 351 R N -0.289 120.208 120.500 -0.006 0.000 2.061 351 R HA 0.117 4.456 4.340 -0.002 0.000 0.230 351 R C 2.719 179.027 176.300 0.013 0.000 1.140 351 R CA 1.064 57.168 56.100 0.006 0.000 0.940 351 R CB -0.602 29.695 30.300 -0.005 0.000 0.839 351 R HN 0.287 nan 8.270 nan 0.000 0.429 352 L N 0.789 122.008 121.223 -0.006 0.000 2.079 352 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 352 L C 2.483 179.335 176.870 -0.030 0.000 1.081 352 L CA 0.730 55.564 54.840 -0.011 0.000 0.752 352 L CB -0.532 41.515 42.059 -0.019 0.000 0.896 352 L HN 0.237 nan 8.230 nan 0.000 0.433 353 L N 0.389 121.586 121.223 -0.044 0.000 2.012 353 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 353 L C 2.649 179.425 176.870 -0.157 0.000 1.073 353 L CA 2.188 56.960 54.840 -0.113 0.000 0.748 353 L CB -0.836 41.150 42.059 -0.121 0.000 0.891 353 L HN 0.147 nan 8.230 nan 0.000 0.431 354 A N -1.130 121.656 122.820 -0.056 0.000 1.883 354 A HA -0.280 4.039 4.320 -0.002 0.000 0.217 354 A C 2.228 179.847 177.584 0.058 0.000 1.186 354 A CA 1.931 53.996 52.037 0.047 0.000 0.624 354 A CB -0.707 18.401 19.000 0.180 0.000 0.822 354 A HN 0.682 nan 8.150 nan 0.000 0.444 355 Q N -0.873 118.972 119.800 0.075 0.000 2.135 355 Q HA -0.177 4.162 4.340 -0.002 0.000 0.204 355 Q C 2.397 178.342 176.000 -0.092 0.000 0.981 355 Q CA 1.538 57.367 55.803 0.043 0.000 0.856 355 Q CB -0.149 28.623 28.738 0.056 0.000 0.902 355 Q HN 0.619 nan 8.270 nan 0.000 0.425 356 R N 0.041 120.470 120.500 -0.118 0.000 2.062 356 R HA -0.047 4.292 4.340 -0.002 0.000 0.229 356 R C 2.302 178.460 176.300 -0.236 0.000 1.128 356 R CA 0.919 56.932 56.100 -0.145 0.000 0.960 356 R CB -0.214 30.016 30.300 -0.117 0.000 0.855 356 R HN 0.257 nan 8.270 nan 0.000 0.432 357 L N -0.579 120.399 121.223 -0.408 0.000 2.141 357 L HA -0.121 4.218 4.340 -0.002 0.000 0.209 357 L C 0.760 177.166 176.870 -0.773 0.000 1.094 357 L CA 1.197 55.609 54.840 -0.713 0.000 0.763 357 L CB -0.021 41.315 42.059 -1.205 0.000 0.908 357 L HN 0.240 nan 8.230 nan 0.000 0.437 358 Y N -1.719 118.522 120.300 -0.098 0.000 2.721 358 Y HA 0.528 5.077 4.550 -0.002 0.000 0.251 358 Y C 0.707 176.340 175.900 -0.445 0.000 1.136 358 Y CA -0.190 57.816 58.100 -0.158 0.000 1.142 358 Y CB 0.335 38.786 38.460 -0.015 0.000 1.212 358 Y HN -0.003 nan 8.280 nan 0.000 0.565 359 A N -0.910 121.728 122.820 -0.303 0.000 2.574 359 A HA 0.514 4.833 4.320 -0.002 0.000 0.246 359 A C 1.472 178.936 177.584 -0.199 0.000 1.025 359 A CA 0.147 51.942 52.037 -0.403 0.000 1.043 359 A CB -0.573 18.054 19.000 -0.622 0.000 1.177 359 A HN 0.649 nan 8.150 nan 0.000 0.526 360 G N 0.474 109.188 108.800 -0.144 0.000 2.258 360 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.274 360 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.274 360 G C 0.402 175.257 174.900 -0.075 0.000 1.021 360 G CA 0.960 46.005 45.100 -0.091 0.000 0.798 360 G HN 1.638 nan 8.290 nan 0.000 0.507 361 S N -0.479 115.171 115.700 -0.083 0.000 2.548 361 S HA 0.529 4.998 4.470 -0.002 0.000 0.277 361 S C 1.566 176.140 174.600 -0.043 0.000 1.315 361 S CA 0.905 59.072 58.200 -0.054 0.000 1.050 361 S CB 0.830 64.002 63.200 -0.046 0.000 0.918 361 S HN 1.173 nan 8.310 nan 0.000 0.497 362 T N 1.681 116.219 114.554 -0.027 0.000 3.134 362 T HA 0.288 4.637 4.350 -0.002 0.000 0.260 362 T C 0.060 174.754 174.700 -0.009 0.000 1.027 362 T CA -0.365 61.725 62.100 -0.017 0.000 0.913 362 T CB -0.240 68.621 68.868 -0.012 0.000 1.046 362 T HN 0.311 nan 8.240 nan 0.000 0.553 363 V N 2.640 122.547 119.914 -0.012 0.000 2.530 363 V HA 0.349 4.468 4.120 -0.002 0.000 0.282 363 V C 0.177 176.272 176.094 0.002 0.000 1.048 363 V CA -0.611 61.685 62.300 -0.005 0.000 0.997 363 V CB 0.766 32.583 31.823 -0.010 0.000 0.987 363 V HN 0.447 nan 8.190 nan 0.000 0.477 364 K N 3.047 123.456 120.400 0.015 0.000 2.123 364 K HA 0.511 4.830 4.320 -0.002 0.000 0.248 364 K C -0.474 176.149 176.600 0.039 0.000 0.969 364 K CA -0.605 55.706 56.287 0.040 0.000 0.882 364 K CB 1.613 34.148 32.500 0.058 0.000 1.080 364 K HN 0.658 nan 8.250 nan 0.000 0.441 365 C N 2.093 121.436 119.300 0.071 0.000 2.576 365 C HA 0.102 4.561 4.460 -0.002 0.000 0.401 365 C C -0.021 174.989 174.990 0.034 0.000 1.314 365 C CA -0.193 58.813 59.018 -0.020 0.000 1.855 365 C CB -0.808 26.880 27.740 -0.088 0.000 2.537 365 C HN 0.679 nan 8.230 nan 0.000 0.578 366 D N 4.269 124.630 120.400 -0.065 0.000 2.441 366 D HA 0.203 4.842 4.640 -0.002 0.000 0.221 366 D C -0.118 176.167 176.300 -0.026 0.000 1.156 366 D CA -0.137 53.876 54.000 0.022 0.000 0.896 366 D CB 0.187 40.985 40.800 -0.003 0.000 1.028 366 D HN 0.683 nan 8.370 nan 0.000 0.509 367 Y N 1.459 121.762 120.300 0.005 0.000 2.470 367 Y HA 0.138 4.687 4.550 -0.002 0.000 0.302 367 Y C 0.648 176.552 175.900 0.007 0.000 1.194 367 Y CA -0.126 57.977 58.100 0.006 0.000 1.271 367 Y CB 0.065 38.531 38.460 0.010 0.000 1.092 367 Y HN 0.160 nan 8.280 nan 0.000 0.513 368 E N 0.836 121.112 120.200 0.127 0.000 2.216 368 E HA 0.151 4.500 4.350 -0.002 0.000 0.279 368 E C 0.162 176.789 176.600 0.046 0.000 0.997 368 E CA -0.332 56.119 56.400 0.085 0.000 0.817 368 E CB 0.603 30.347 29.700 0.073 0.000 1.096 368 E HN 0.234 nan 8.360 nan 0.000 0.393 369 N N 0.333 119.059 118.700 0.045 0.000 2.735 369 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 369 N C -0.524 174.984 175.510 -0.003 0.000 1.083 369 N CA 0.408 53.470 53.050 0.021 0.000 0.703 369 N CB -1.361 37.133 38.487 0.011 0.000 1.005 369 N HN 0.167 nan 8.380 nan 0.000 0.550 370 V N 2.255 122.173 119.914 0.006 0.000 2.450 370 V HA 0.106 4.225 4.120 -0.002 0.000 0.281 370 V C -0.993 175.088 176.094 -0.022 0.000 1.019 370 V CA -0.696 61.595 62.300 -0.015 0.000 1.062 370 V CB 0.544 32.366 31.823 -0.001 0.000 0.979 370 V HN 0.149 nan 8.190 nan 0.000 0.477 371 P HA 0.219 nan 4.420 nan 0.000 0.270 371 P C -0.280 176.989 177.300 -0.050 0.000 1.223 371 P CA 0.102 63.163 63.100 -0.064 0.000 0.785 371 P CB 1.165 32.806 31.700 -0.097 0.000 0.923 372 T N -0.707 113.806 114.554 -0.069 0.000 2.840 372 T HA 0.537 4.886 4.350 -0.002 0.000 0.317 372 T C -1.723 172.856 174.700 -0.202 0.000 1.401 372 T CA -0.392 61.664 62.100 -0.074 0.000 1.028 372 T CB 1.345 70.231 68.868 0.031 0.000 1.317 372 T HN 0.684 nan 8.240 nan 0.000 0.495 373 T N 1.811 116.196 114.554 -0.281 0.000 3.172 373 T HA 0.563 4.912 4.350 -0.002 0.000 0.320 373 T C -1.242 173.042 174.700 -0.694 0.000 1.085 373 T CA -0.472 61.310 62.100 -0.530 0.000 1.052 373 T CB 0.970 69.507 68.868 -0.550 0.000 1.107 373 T HN 0.509 nan 8.240 nan 0.000 0.458 374 V N 5.894 125.432 119.914 -0.626 0.000 2.461 374 V HA 0.384 4.503 4.120 -0.002 0.000 0.275 374 V C 0.082 175.876 176.094 -0.499 0.000 1.047 374 V CA -0.378 61.655 62.300 -0.444 0.000 0.955 374 V CB 0.282 31.952 31.823 -0.255 0.000 0.988 374 V HN 0.909 nan 8.190 nan 0.000 0.471 375 F N 3.533 123.390 119.950 -0.155 0.000 2.733 375 F HA 0.177 4.703 4.527 -0.002 0.000 0.344 375 F C 1.533 177.114 175.800 -0.366 0.000 1.179 375 F CA -0.507 57.314 58.000 -0.299 0.000 1.316 375 F CB -0.470 38.298 39.000 -0.386 0.000 1.577 375 F HN 0.583 nan 8.300 nan 0.000 0.591 376 T N -2.548 111.971 114.554 -0.057 0.000 2.754 376 T HA 0.130 4.479 4.350 -0.002 0.000 0.286 376 T C -1.486 173.277 174.700 0.106 0.000 0.997 376 T CA -1.584 60.542 62.100 0.043 0.000 0.982 376 T CB 0.717 69.627 68.868 0.070 0.000 1.027 376 T HN -0.034 nan 8.240 nan 0.000 0.529 377 P HA -0.017 nan 4.420 nan 0.000 0.217 377 P C 0.185 177.593 177.300 0.179 0.000 1.151 377 P CA 0.706 63.961 63.100 0.258 0.000 0.849 377 P CB 0.022 31.858 31.700 0.227 0.000 0.787 378 L N 0.179 121.410 121.223 0.014 0.000 2.313 378 L HA 0.233 4.572 4.340 -0.002 0.000 0.273 378 L C -0.087 176.795 176.870 0.020 0.000 1.028 378 L CA -0.765 54.024 54.840 -0.085 0.000 0.871 378 L CB 0.094 41.873 42.059 -0.466 0.000 1.242 378 L HN -0.159 nan 8.230 nan 0.000 0.434 379 E N 3.021 123.273 120.200 0.087 0.000 2.502 379 E HA -0.080 4.269 4.350 -0.002 0.000 0.261 379 E C -1.346 175.279 176.600 0.042 0.000 0.974 379 E CA 0.682 57.086 56.400 0.007 0.000 0.936 379 E CB 0.487 30.201 29.700 0.024 0.000 0.926 379 E HN 0.417 nan 8.360 nan 0.000 0.459 380 Y N 1.974 122.147 120.300 -0.212 0.000 2.338 380 Y HA 0.490 5.039 4.550 -0.002 0.000 0.328 380 Y C -0.287 175.488 175.900 -0.208 0.000 0.965 380 Y CA -1.060 56.938 58.100 -0.169 0.000 1.208 380 Y CB 1.091 39.428 38.460 -0.205 0.000 1.132 380 Y HN 0.452 nan 8.280 nan 0.000 0.469 381 G N 3.272 111.914 108.800 -0.263 0.000 2.400 381 G HA2 0.796 4.755 3.960 -0.002 0.000 0.333 381 G HA3 0.796 4.755 3.960 -0.002 0.000 0.333 381 G C -1.581 173.077 174.900 -0.403 0.000 1.143 381 G CA -0.367 44.512 45.100 -0.368 0.000 0.914 381 G HN 1.063 nan 8.290 nan 0.000 0.480 382 A N -0.433 122.170 122.820 -0.362 0.000 2.612 382 A HA 0.751 5.070 4.320 -0.002 0.000 0.293 382 A C -1.183 176.339 177.584 -0.103 0.000 1.075 382 A CA -0.486 51.422 52.037 -0.215 0.000 0.680 382 A CB 1.569 20.412 19.000 -0.263 0.000 1.279 382 A HN 1.911 nan 8.150 nan 0.000 0.411 383 C N 0.628 119.874 119.300 -0.091 0.000 2.989 383 C HA 0.781 5.240 4.460 -0.002 0.000 0.397 383 C C 0.363 175.330 174.990 -0.038 0.000 1.022 383 C CA 1.322 60.305 59.018 -0.057 0.000 1.232 383 C CB 0.476 28.157 27.740 -0.099 0.000 1.638 383 C HN 3.039 nan 8.230 nan 0.000 0.534 384 G N 4.370 113.173 108.800 0.006 0.000 2.582 384 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.222 384 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.222 384 G C -0.952 174.008 174.900 0.099 0.000 1.311 384 G CA -0.444 44.684 45.100 0.046 0.000 0.915 384 G HN 1.203 nan 8.290 nan 0.000 0.528 385 L N 1.114 122.418 121.223 0.135 0.000 2.461 385 L HA 0.430 4.769 4.340 -0.002 0.000 0.272 385 L C 1.731 178.772 176.870 0.286 0.000 1.197 385 L CA 0.185 55.135 54.840 0.184 0.000 0.836 385 L CB 0.832 42.997 42.059 0.176 0.000 1.105 385 L HN 0.997 nan 8.230 nan 0.000 0.477 386 S N 0.855 116.721 115.700 0.277 0.000 2.634 386 S HA 0.082 4.551 4.470 -0.002 0.000 0.261 386 S C 0.836 175.538 174.600 0.171 0.000 1.271 386 S CA -0.382 57.996 58.200 0.296 0.000 0.985 386 S CB 1.358 64.689 63.200 0.217 0.000 0.968 386 S HN 0.745 nan 8.310 nan 0.000 0.568 387 E N 0.920 121.156 120.200 0.060 0.000 2.017 387 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 387 E C 2.098 178.735 176.600 0.061 0.000 0.997 387 E CA 1.463 57.887 56.400 0.040 0.000 0.804 387 E CB -0.315 29.375 29.700 -0.017 0.000 0.757 387 E HN 0.820 nan 8.360 nan 0.000 0.448 388 E N 1.007 121.240 120.200 0.054 0.000 2.097 388 E HA -0.293 4.056 4.350 -0.002 0.000 0.196 388 E C 2.001 178.648 176.600 0.078 0.000 1.000 388 E CA 1.627 58.061 56.400 0.057 0.000 0.804 388 E CB -0.412 29.318 29.700 0.050 0.000 0.740 388 E HN 0.089 nan 8.360 nan 0.000 0.454 389 K N 1.665 122.123 120.400 0.098 0.000 2.217 389 K HA 0.057 4.376 4.320 -0.002 0.000 0.202 389 K C 2.034 178.728 176.600 0.156 0.000 1.051 389 K CA 1.339 57.694 56.287 0.114 0.000 0.952 389 K CB -0.413 32.158 32.500 0.118 0.000 0.736 389 K HN 0.168 nan 8.250 nan 0.000 0.453 390 A N 0.562 123.478 122.820 0.159 0.000 1.898 390 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 390 A C 2.258 179.982 177.584 0.234 0.000 1.181 390 A CA 1.795 53.949 52.037 0.195 0.000 0.620 390 A CB -0.924 18.138 19.000 0.104 0.000 0.819 390 A HN 0.271 nan 8.150 nan 0.000 0.442 391 V N -1.937 118.066 119.914 0.148 0.000 2.407 391 V HA -0.118 4.001 4.120 -0.002 0.000 0.245 391 V C 1.923 178.091 176.094 0.125 0.000 1.041 391 V CA 2.204 64.582 62.300 0.130 0.000 1.040 391 V CB -0.911 30.958 31.823 0.077 0.000 0.671 391 V HN 0.607 nan 8.190 nan 0.000 0.455 392 E N 0.278 120.540 120.200 0.104 0.000 2.510 392 E HA -0.219 4.130 4.350 -0.002 0.000 0.202 392 E C 1.980 178.615 176.600 0.059 0.000 1.072 392 E CA 1.222 57.665 56.400 0.070 0.000 0.883 392 E CB 0.084 29.820 29.700 0.060 0.000 0.818 392 E HN 0.790 nan 8.360 nan 0.000 0.548 393 K N -1.200 119.266 120.400 0.109 0.000 2.362 393 K HA 0.062 4.381 4.320 -0.002 0.000 0.203 393 K C 0.815 177.322 176.600 -0.155 0.000 1.198 393 K CA 0.053 56.332 56.287 -0.014 0.000 0.908 393 K CB 0.299 32.829 32.500 0.049 0.000 1.236 393 K HN -0.008 nan 8.250 nan 0.000 0.487 394 F N 1.074 121.042 119.950 0.030 0.000 2.678 394 F HA 0.383 4.909 4.527 -0.002 0.000 0.305 394 F C 0.338 176.153 175.800 0.024 0.000 1.090 394 F CA 0.227 58.244 58.000 0.029 0.000 1.272 394 F CB 1.289 40.310 39.000 0.035 0.000 1.060 394 F HN 0.194 nan 8.300 nan 0.000 0.576 395 G N 1.665 110.570 108.800 0.175 0.000 3.402 395 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.686 395 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.686 395 G C 0.712 175.673 174.900 0.103 0.000 0.983 395 G CA -0.024 45.141 45.100 0.108 0.000 0.821 395 G HN 0.203 nan 8.290 nan 0.000 0.500 396 E N 1.433 121.676 120.200 0.071 0.000 2.233 396 E HA -0.279 4.070 4.350 -0.002 0.000 0.210 396 E C 2.025 178.648 176.600 0.039 0.000 1.046 396 E CA 2.441 58.871 56.400 0.050 0.000 0.844 396 E CB 0.001 29.720 29.700 0.033 0.000 0.741 396 E HN 0.980 nan 8.360 nan 0.000 0.465 397 E N -1.127 119.098 120.200 0.041 0.000 2.489 397 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 397 E C 1.051 177.676 176.600 0.041 0.000 1.057 397 E CA 0.146 56.565 56.400 0.031 0.000 0.866 397 E CB 0.016 29.732 29.700 0.027 0.000 0.916 397 E HN 0.140 nan 8.360 nan 0.000 0.500 398 N N 0.933 119.672 118.700 0.064 0.000 2.197 398 N HA 0.147 4.886 4.740 -0.002 0.000 0.201 398 N C 0.408 175.947 175.510 0.049 0.000 1.148 398 N CA 0.041 53.136 53.050 0.075 0.000 0.883 398 N CB 0.686 39.251 38.487 0.129 0.000 1.012 398 N HN 0.300 nan 8.380 nan 0.000 0.507 399 I N -1.610 118.981 120.570 0.034 0.000 2.924 399 I HA 0.546 4.715 4.170 -0.002 0.000 0.316 399 I C -0.100 176.019 176.117 0.003 0.000 1.014 399 I CA -0.611 60.687 61.300 -0.004 0.000 1.106 399 I CB 1.192 39.188 38.000 -0.007 0.000 1.311 399 I HN -0.305 nan 8.210 nan 0.000 0.502 400 E N 1.912 122.122 120.200 0.017 0.000 2.356 400 E HA 0.599 4.948 4.350 -0.002 0.000 0.275 400 E C -1.620 174.981 176.600 0.001 0.000 0.904 400 E CA -0.684 55.711 56.400 -0.009 0.000 0.757 400 E CB 2.672 32.426 29.700 0.090 0.000 1.232 400 E HN 0.498 nan 8.360 nan 0.000 0.442 401 V N 3.221 123.032 119.914 -0.173 0.000 2.443 401 V HA 0.332 4.451 4.120 -0.002 0.000 0.293 401 V C -1.328 174.575 176.094 -0.318 0.000 1.021 401 V CA -0.703 61.514 62.300 -0.139 0.000 0.848 401 V CB 0.691 32.406 31.823 -0.179 0.000 0.998 401 V HN 0.488 nan 8.190 nan 0.000 0.424 402 Y N 4.862 125.094 120.300 -0.114 0.000 2.331 402 Y HA 0.660 5.209 4.550 -0.002 0.000 0.338 402 Y C 0.588 176.446 175.900 -0.071 0.000 0.992 402 Y CA -0.622 57.426 58.100 -0.088 0.000 1.121 402 Y CB 1.122 39.553 38.460 -0.048 0.000 1.184 402 Y HN 0.808 nan 8.280 nan 0.000 0.469 403 H N -0.803 118.251 119.070 -0.027 0.000 2.985 403 H HA 0.883 5.438 4.556 -0.002 0.000 0.360 403 H C -1.446 173.823 175.328 -0.099 0.000 1.221 403 H CA -1.231 54.715 56.048 -0.170 0.000 1.121 403 H CB 2.360 32.055 29.762 -0.111 0.000 1.854 403 H HN 0.496 nan 8.280 nan 0.000 0.551 404 S N 0.895 116.491 115.700 -0.173 0.000 2.556 404 S HA 0.283 4.752 4.470 -0.002 0.000 0.280 404 S C -1.994 172.607 174.600 0.002 0.000 1.141 404 S CA -0.693 57.475 58.200 -0.053 0.000 0.883 404 S CB 1.005 64.188 63.200 -0.028 0.000 1.103 404 S HN 0.512 nan 8.310 nan 0.000 0.453 405 Y N 3.264 123.627 120.300 0.106 0.000 2.301 405 Y HA 0.611 5.160 4.550 -0.002 0.000 0.325 405 Y C 0.213 176.245 175.900 0.220 0.000 1.203 405 Y CA -0.107 58.085 58.100 0.154 0.000 1.255 405 Y CB 0.929 39.420 38.460 0.053 0.000 1.232 405 Y HN 0.614 nan 8.280 nan 0.000 0.501 406 F N -0.058 120.009 119.950 0.195 0.000 2.588 406 F HA 0.572 5.098 4.527 -0.001 0.000 0.314 406 F C -1.658 174.335 175.800 0.321 0.000 1.069 406 F CA -1.855 56.258 58.000 0.188 0.000 0.931 406 F CB 1.149 40.190 39.000 0.067 0.000 1.260 406 F HN 0.402 nan 8.300 nan 0.000 0.465 407 W N 5.295 126.754 121.300 0.265 0.000 2.363 407 W HA 0.605 5.263 4.660 -0.002 0.000 0.314 407 W C -2.796 173.827 176.519 0.174 0.000 0.994 407 W CA -3.431 54.029 57.345 0.191 0.000 1.449 407 W CB 0.795 30.371 29.460 0.194 0.000 1.248 407 W HN 0.355 nan 8.180 nan 0.000 0.409 408 P HA -0.191 nan 4.420 nan 0.000 0.255 408 P C 1.104 178.216 177.300 -0.312 0.000 1.161 408 P CA 0.416 63.388 63.100 -0.214 0.000 0.768 408 P CB 0.425 31.626 31.700 -0.832 0.000 0.746 409 L N 4.389 125.479 121.223 -0.221 0.000 2.351 409 L HA -0.203 4.136 4.340 -0.002 0.000 0.220 409 L C 1.544 178.320 176.870 -0.157 0.000 1.127 409 L CA 1.933 56.630 54.840 -0.239 0.000 0.786 409 L CB -0.479 41.491 42.059 -0.148 0.000 0.914 409 L HN 0.280 nan 8.230 nan 0.000 0.443 410 E N -2.064 118.074 120.200 -0.105 0.000 2.481 410 E HA -0.115 4.234 4.350 -0.002 0.000 0.195 410 E C 1.180 178.006 176.600 0.377 0.000 1.047 410 E CA 0.463 56.929 56.400 0.110 0.000 0.867 410 E CB -0.072 29.652 29.700 0.040 0.000 0.858 410 E HN 0.530 nan 8.360 nan 0.000 0.513 411 W N -0.128 121.111 121.300 -0.102 0.000 3.013 411 W HA 0.122 4.782 4.660 -0.001 0.000 0.280 411 W C 1.924 178.347 176.519 -0.160 0.000 1.249 411 W CA 0.795 58.131 57.345 -0.015 0.000 1.577 411 W CB -0.807 28.756 29.460 0.172 0.000 1.057 411 W HN 0.105 nan 8.180 nan 0.000 0.613 412 T N -0.425 113.856 114.554 -0.455 0.000 2.564 412 T HA -0.269 4.080 4.350 -0.002 0.000 0.259 412 T C 1.948 176.567 174.700 -0.135 0.000 1.087 412 T CA 1.658 63.353 62.100 -0.676 0.000 1.184 412 T CB -1.054 67.358 68.868 -0.759 0.000 0.864 412 T HN 0.141 nan 8.240 nan 0.000 0.403 413 I N 2.545 123.014 120.570 -0.168 0.000 2.248 413 I HA -0.059 4.110 4.170 -0.002 0.000 0.248 413 I C -0.862 175.146 176.117 -0.181 0.000 1.107 413 I CA 1.250 62.422 61.300 -0.212 0.000 1.373 413 I CB -0.975 36.767 38.000 -0.429 0.000 1.055 413 I HN 0.215 nan 8.210 nan 0.000 0.418 414 P HA -0.124 nan 4.420 nan 0.000 0.220 414 P C 0.462 177.804 177.300 0.070 0.000 1.148 414 P CA 1.346 64.446 63.100 -0.000 0.000 0.803 414 P CB -0.064 31.724 31.700 0.147 0.000 0.782 415 S N -0.566 115.229 115.700 0.158 0.000 3.681 415 S HA -0.156 4.313 4.470 -0.002 0.000 0.473 415 S C 0.057 174.800 174.600 0.238 0.000 0.830 415 S CA 0.567 58.934 58.200 0.278 0.000 1.355 415 S CB -1.417 61.883 63.200 0.167 0.000 0.892 415 S HN 0.477 nan 8.310 nan 0.000 0.649 416 R N 1.051 121.753 120.500 0.336 0.000 2.795 416 R HA 0.662 5.001 4.340 -0.002 0.000 0.268 416 R C -1.023 175.378 176.300 0.167 0.000 1.041 416 R CA -0.514 55.665 56.100 0.132 0.000 0.927 416 R CB -0.055 30.223 30.300 -0.037 0.000 1.235 416 R HN 0.108 nan 8.270 nan 0.000 0.463 417 D N 1.095 121.488 120.400 -0.011 0.000 3.350 417 D HA -0.244 4.395 4.640 -0.002 0.000 0.192 417 D C -0.891 175.422 176.300 0.021 0.000 1.258 417 D CA 1.149 55.148 54.000 -0.002 0.000 0.762 417 D CB -0.336 40.420 40.800 -0.074 0.000 0.888 417 D HN 0.508 nan 8.370 nan 0.000 0.415 418 N N 1.455 119.967 118.700 -0.314 0.000 2.482 418 N HA 0.025 4.764 4.740 -0.002 0.000 0.279 418 N C 0.555 175.876 175.510 -0.315 0.000 1.182 418 N CA -0.498 52.102 53.050 -0.750 0.000 0.969 418 N CB 0.776 38.544 38.487 -1.199 0.000 1.201 418 N HN 0.163 nan 8.380 nan 0.000 0.523 419 N N 0.500 119.056 118.700 -0.240 0.000 2.710 419 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 419 N C -0.180 175.399 175.510 0.115 0.000 1.059 419 N CA 0.895 53.866 53.050 -0.132 0.000 0.720 419 N CB -0.263 38.001 38.487 -0.371 0.000 0.983 419 N HN 0.606 nan 8.380 nan 0.000 0.544 420 K N -0.446 120.081 120.400 0.211 0.000 2.309 420 K HA 0.263 4.582 4.320 -0.002 0.000 0.210 420 K C 0.361 177.043 176.600 0.137 0.000 1.114 420 K CA 0.459 56.888 56.287 0.236 0.000 0.912 420 K CB 0.202 32.841 32.500 0.233 0.000 1.198 420 K HN 0.238 nan 8.250 nan 0.000 0.471 421 C N 2.249 121.537 119.300 -0.020 0.000 2.596 421 C HA 0.158 4.617 4.460 -0.002 0.000 0.414 421 C C -0.035 174.652 174.990 -0.505 0.000 1.396 421 C CA -0.244 58.477 59.018 -0.495 0.000 1.698 421 C CB -1.461 25.506 27.740 -1.288 0.000 2.572 421 C HN 0.348 nan 8.230 nan 0.000 0.604 422 Y N 1.626 121.636 120.300 -0.484 0.000 2.524 422 Y HA 0.693 5.242 4.550 -0.002 0.000 0.347 422 Y C -0.289 175.603 175.900 -0.014 0.000 1.005 422 Y CA -0.658 57.213 58.100 -0.383 0.000 1.025 422 Y CB 1.265 39.355 38.460 -0.617 0.000 1.275 422 Y HN 0.833 nan 8.280 nan 0.000 0.460 423 A N 5.029 127.445 122.820 -0.673 0.000 2.515 423 A HA 0.868 5.187 4.320 -0.002 0.000 0.298 423 A C -1.720 175.284 177.584 -0.966 0.000 1.059 423 A CA -0.777 50.840 52.037 -0.700 0.000 0.698 423 A CB 1.689 20.162 19.000 -0.879 0.000 1.289 423 A HN 0.813 nan 8.150 nan 0.000 0.404 424 K N 1.055 121.089 120.400 -0.611 0.000 2.598 424 K HA 0.671 4.990 4.320 -0.002 0.000 0.271 424 K C -1.375 175.190 176.600 -0.058 0.000 0.947 424 K CA -0.659 55.431 56.287 -0.329 0.000 0.854 424 K CB 1.227 33.563 32.500 -0.275 0.000 1.401 424 K HN 1.108 nan 8.250 nan 0.000 0.415 425 I N -0.745 119.848 120.570 0.038 0.000 2.957 425 I HA 0.664 4.833 4.170 -0.002 0.000 0.310 425 I C -0.983 175.227 176.117 0.155 0.000 1.063 425 I CA -1.522 59.852 61.300 0.123 0.000 1.033 425 I CB 1.896 39.976 38.000 0.132 0.000 1.230 425 I HN 0.607 nan 8.210 nan 0.000 0.447 426 I N 3.006 123.664 120.570 0.147 0.000 2.439 426 I HA 0.392 4.561 4.170 -0.002 0.000 0.285 426 I C -0.921 175.228 176.117 0.053 0.000 1.021 426 I CA -0.403 60.963 61.300 0.110 0.000 1.091 426 I CB 1.735 39.800 38.000 0.108 0.000 1.242 426 I HN 0.625 nan 8.210 nan 0.000 0.439 427 C N 3.867 123.207 119.300 0.067 0.000 2.411 427 C HA 0.430 4.889 4.460 -0.002 0.000 0.330 427 C C 0.379 175.330 174.990 -0.065 0.000 1.224 427 C CA -0.691 58.331 59.018 0.007 0.000 1.770 427 C CB 1.131 28.912 27.740 0.068 0.000 2.297 427 C HN 0.722 nan 8.230 nan 0.000 0.507 428 N N 1.048 119.654 118.700 -0.155 0.000 2.527 428 N HA 0.193 4.932 4.740 -0.002 0.000 0.236 428 N C 0.952 176.427 175.510 -0.059 0.000 0.999 428 N CA -0.087 52.832 53.050 -0.218 0.000 0.935 428 N CB 0.840 39.018 38.487 -0.514 0.000 1.132 428 N HN 0.667 nan 8.380 nan 0.000 0.511 429 T N 2.333 116.886 114.554 -0.001 0.000 2.699 429 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 429 T C 1.181 175.907 174.700 0.044 0.000 1.036 429 T CA 1.186 63.306 62.100 0.034 0.000 1.147 429 T CB -0.008 68.887 68.868 0.045 0.000 0.862 429 T HN 0.454 nan 8.240 nan 0.000 0.446 430 K N 1.397 121.838 120.400 0.068 0.000 2.574 430 K HA 0.013 4.332 4.320 -0.002 0.000 0.193 430 K C 0.448 177.098 176.600 0.084 0.000 1.035 430 K CA 0.611 56.950 56.287 0.086 0.000 0.982 430 K CB -0.100 32.477 32.500 0.129 0.000 0.795 430 K HN 0.364 nan 8.250 nan 0.000 0.491 431 D N 0.034 120.470 120.400 0.061 0.000 2.997 431 D HA 0.107 4.746 4.640 -0.002 0.000 0.362 431 D C -0.963 175.352 176.300 0.025 0.000 1.298 431 D CA -0.346 53.686 54.000 0.053 0.000 0.756 431 D CB -0.519 40.328 40.800 0.079 0.000 1.216 431 D HN -0.053 nan 8.370 nan 0.000 0.496 432 N N 1.625 120.339 118.700 0.023 0.000 2.741 432 N HA -0.216 4.523 4.740 -0.002 0.000 0.250 432 N C -0.792 174.719 175.510 0.001 0.000 1.115 432 N CA 1.101 54.158 53.050 0.013 0.000 0.724 432 N CB -0.946 37.547 38.487 0.010 0.000 1.090 432 N HN 0.480 nan 8.380 nan 0.000 0.558 433 E N -2.475 117.725 120.200 0.001 0.000 2.320 433 E HA -0.318 4.031 4.350 -0.002 0.000 0.234 433 E C 0.049 176.630 176.600 -0.031 0.000 1.183 433 E CA 0.551 56.946 56.400 -0.008 0.000 0.713 433 E CB -0.747 28.948 29.700 -0.009 0.000 1.226 433 E HN 0.451 nan 8.360 nan 0.000 0.382 434 R N 0.500 120.977 120.500 -0.038 0.000 2.585 434 R HA 0.089 4.428 4.340 -0.002 0.000 0.275 434 R C -0.368 175.904 176.300 -0.046 0.000 1.018 434 R CA 0.190 56.267 56.100 -0.038 0.000 1.072 434 R CB 0.697 30.972 30.300 -0.041 0.000 0.953 434 R HN 0.059 nan 8.270 nan 0.000 0.419 435 V N 7.431 127.337 119.914 -0.014 0.000 2.370 435 V HA 0.027 4.146 4.120 -0.002 0.000 0.257 435 V C 1.006 177.107 176.094 0.011 0.000 1.064 435 V CA 0.277 62.586 62.300 0.015 0.000 0.975 435 V CB 0.738 32.597 31.823 0.060 0.000 1.067 435 V HN 0.804 nan 8.190 nan 0.000 0.485 436 V N 2.119 122.023 119.914 -0.016 0.000 3.660 436 V HA 0.611 4.730 4.120 -0.002 0.000 0.276 436 V C 0.769 176.893 176.094 0.050 0.000 1.317 436 V CA 0.679 62.969 62.300 -0.016 0.000 1.097 436 V CB 0.234 31.972 31.823 -0.141 0.000 0.863 436 V HN 0.729 nan 8.190 nan 0.000 0.438 437 G N -0.074 108.779 108.800 0.089 0.000 2.740 437 G HA2 0.581 4.540 3.960 -0.002 0.000 0.296 437 G HA3 0.581 4.540 3.960 -0.002 0.000 0.296 437 G C -1.969 173.010 174.900 0.131 0.000 1.439 437 G CA -0.498 44.684 45.100 0.138 0.000 1.066 437 G HN 0.171 nan 8.290 nan 0.000 0.527 438 F N 2.589 122.387 119.950 -0.253 0.000 2.507 438 F HA 0.720 5.246 4.527 -0.002 0.000 0.328 438 F C -0.896 174.607 175.800 -0.495 0.000 1.136 438 F CA -0.740 57.103 58.000 -0.263 0.000 0.930 438 F CB 1.766 40.581 39.000 -0.309 0.000 1.166 438 F HN 0.535 nan 8.300 nan 0.000 0.436 439 H N 3.706 122.582 119.070 -0.323 0.000 2.771 439 H HA 0.744 5.299 4.556 -0.002 0.000 0.361 439 H C -1.415 173.871 175.328 -0.071 0.000 1.108 439 H CA -1.052 54.996 56.048 -0.001 0.000 1.201 439 H CB 2.252 32.129 29.762 0.192 0.000 1.681 439 H HN 0.512 nan 8.280 nan 0.000 0.534 440 V N 3.833 123.916 119.914 0.281 0.000 2.711 440 V HA 0.413 4.532 4.120 -0.002 0.000 0.304 440 V C -1.821 174.498 176.094 0.375 0.000 1.097 440 V CA -0.710 61.768 62.300 0.296 0.000 0.906 440 V CB 1.799 33.820 31.823 0.330 0.000 1.015 440 V HN 0.607 nan 8.190 nan 0.000 0.427 441 L N 7.262 128.661 121.223 0.293 0.000 2.294 441 L HA 1.062 5.401 4.340 -0.002 0.000 0.283 441 L C 0.069 177.021 176.870 0.136 0.000 1.015 441 L CA 1.114 56.066 54.840 0.187 0.000 0.831 441 L CB 0.949 43.047 42.059 0.065 0.000 1.217 441 L HN 1.044 nan 8.230 nan 0.000 0.420 442 G N 4.455 113.350 108.800 0.159 0.000 2.320 442 G HA2 0.329 4.288 3.960 -0.002 0.000 0.296 442 G HA3 0.329 4.288 3.960 -0.002 0.000 0.296 442 G C -3.398 171.583 174.900 0.136 0.000 1.306 442 G CA -0.661 44.513 45.100 0.123 0.000 0.836 442 G HN 0.416 nan 8.290 nan 0.000 0.517 443 P HA 0.187 nan 4.420 nan 0.000 0.275 443 P C -0.256 177.108 177.300 0.107 0.000 1.228 443 P CA 0.109 63.258 63.100 0.083 0.000 0.786 443 P CB 0.601 32.265 31.700 -0.059 0.000 0.927 444 N N 0.248 119.033 118.700 0.141 0.000 2.740 444 N HA -0.222 4.517 4.740 -0.002 0.000 0.248 444 N C 1.219 176.796 175.510 0.113 0.000 1.062 444 N CA 0.946 54.077 53.050 0.134 0.000 0.704 444 N CB -1.607 36.932 38.487 0.087 0.000 0.968 444 N HN 0.596 nan 8.380 nan 0.000 0.547 445 A N 0.213 123.089 122.820 0.093 0.000 1.903 445 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 445 A C 2.307 179.901 177.584 0.015 0.000 1.191 445 A CA 2.492 54.562 52.037 0.054 0.000 0.638 445 A CB -0.960 18.023 19.000 -0.029 0.000 0.823 445 A HN 0.561 nan 8.150 nan 0.000 0.451 446 G N -0.459 108.331 108.800 -0.017 0.000 2.459 446 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 446 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 446 G C 1.328 176.245 174.900 0.029 0.000 1.183 446 G CA 1.009 46.111 45.100 0.003 0.000 0.776 446 G HN 0.527 nan 8.290 nan 0.000 0.552 447 E N 0.420 120.655 120.200 0.059 0.000 2.130 447 E HA -0.120 4.229 4.350 -0.002 0.000 0.196 447 E C 2.778 179.393 176.600 0.026 0.000 0.998 447 E CA 0.962 57.383 56.400 0.034 0.000 0.806 447 E CB -0.699 29.026 29.700 0.042 0.000 0.738 447 E HN 0.343 nan 8.360 nan 0.000 0.459 448 V N 1.225 121.178 119.914 0.064 0.000 2.379 448 V HA -0.177 3.942 4.120 -0.002 0.000 0.245 448 V C 2.306 178.473 176.094 0.122 0.000 1.044 448 V CA 2.002 64.373 62.300 0.119 0.000 1.036 448 V CB -0.575 31.349 31.823 0.168 0.000 0.664 448 V HN 0.283 nan 8.190 nan 0.000 0.453 449 T N -1.143 113.432 114.554 0.035 0.000 2.812 449 T HA -0.194 4.155 4.350 -0.002 0.000 0.264 449 T C 1.833 176.424 174.700 -0.181 0.000 1.042 449 T CA 1.379 63.410 62.100 -0.115 0.000 1.140 449 T CB -0.194 68.625 68.868 -0.080 0.000 0.870 449 T HN 0.348 nan 8.240 nan 0.000 0.445 450 Q N 1.476 121.205 119.800 -0.120 0.000 1.991 450 Q HA -0.162 4.177 4.340 -0.002 0.000 0.213 450 Q C 2.443 178.322 176.000 -0.202 0.000 1.022 450 Q CA 2.545 58.265 55.803 -0.137 0.000 0.877 450 Q CB -1.288 27.391 28.738 -0.098 0.000 0.970 450 Q HN 0.506 nan 8.270 nan 0.000 0.414 451 G N -1.127 107.527 108.800 -0.243 0.000 2.513 451 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.219 451 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.219 451 G C 1.225 175.832 174.900 -0.488 0.000 1.160 451 G CA 1.126 46.005 45.100 -0.368 0.000 0.767 451 G HN 0.414 nan 8.290 nan 0.000 0.571 452 F N 1.670 121.335 119.950 -0.474 0.000 2.216 452 F HA 0.082 4.608 4.527 -0.002 0.000 0.300 452 F C 3.012 178.517 175.800 -0.492 0.000 1.085 452 F CA 0.814 58.440 58.000 -0.623 0.000 1.326 452 F CB -0.346 37.855 39.000 -1.331 0.000 1.027 452 F HN 0.245 nan 8.300 nan 0.000 0.497 453 A N -0.026 122.624 122.820 -0.284 0.000 1.972 453 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 453 A C 2.404 179.896 177.584 -0.154 0.000 1.169 453 A CA 1.673 53.589 52.037 -0.202 0.000 0.635 453 A CB -1.149 17.748 19.000 -0.171 0.000 0.810 453 A HN 0.310 nan 8.150 nan 0.000 0.446 454 A N -0.157 122.558 122.820 -0.175 0.000 1.897 454 A HA 0.234 4.553 4.320 -0.002 0.000 0.215 454 A C 2.502 180.007 177.584 -0.132 0.000 1.181 454 A CA 1.795 53.745 52.037 -0.144 0.000 0.620 454 A CB -1.009 17.894 19.000 -0.161 0.000 0.821 454 A HN 1.037 nan 8.150 nan 0.000 0.443 455 A N -0.003 122.718 122.820 -0.165 0.000 1.908 455 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 455 A C 2.144 179.686 177.584 -0.069 0.000 1.181 455 A CA 1.601 53.564 52.037 -0.123 0.000 0.627 455 A CB -0.619 18.301 19.000 -0.133 0.000 0.818 455 A HN 0.473 nan 8.150 nan 0.000 0.445 456 L N -0.897 120.286 121.223 -0.067 0.000 2.083 456 L HA -0.146 4.193 4.340 -0.002 0.000 0.209 456 L C 2.263 179.115 176.870 -0.031 0.000 1.083 456 L CA 1.279 56.097 54.840 -0.036 0.000 0.752 456 L CB -0.606 41.432 42.059 -0.035 0.000 0.899 456 L HN 0.318 nan 8.230 nan 0.000 0.433 457 K N -0.244 120.128 120.400 -0.046 0.000 2.519 457 K HA -0.108 4.211 4.320 -0.002 0.000 0.196 457 K C 1.550 178.132 176.600 -0.031 0.000 1.041 457 K CA 0.765 57.030 56.287 -0.036 0.000 0.954 457 K CB -0.192 32.279 32.500 -0.048 0.000 0.774 457 K HN 0.434 nan 8.250 nan 0.000 0.480 458 C N -0.208 119.070 119.300 -0.037 0.000 3.038 458 C HA 0.259 4.718 4.460 -0.002 0.000 0.279 458 C C 1.169 176.148 174.990 -0.019 0.000 1.276 458 C CA -0.137 58.862 59.018 -0.032 0.000 1.697 458 C CB -0.438 27.275 27.740 -0.046 0.000 2.032 458 C HN 0.619 nan 8.230 nan 0.000 0.636 459 G N 1.601 110.394 108.800 -0.012 0.000 2.198 459 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.257 459 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.257 459 G C -0.029 174.870 174.900 -0.003 0.000 1.042 459 G CA 0.202 45.301 45.100 -0.002 0.000 0.791 459 G HN 0.556 nan 8.290 nan 0.000 0.502 460 L N 1.817 123.037 121.223 -0.005 0.000 2.653 460 L HA 0.457 4.796 4.340 -0.002 0.000 0.288 460 L C 1.060 177.933 176.870 0.006 0.000 1.243 460 L CA 1.446 56.288 54.840 0.004 0.000 0.906 460 L CB 0.294 42.367 42.059 0.024 0.000 1.154 460 L HN 0.777 nan 8.230 nan 0.000 0.498 461 T N 1.210 115.764 114.554 -0.001 0.000 2.912 461 T HA 0.386 4.735 4.350 -0.002 0.000 0.288 461 T C 0.777 175.461 174.700 -0.026 0.000 1.030 461 T CA -0.610 61.483 62.100 -0.013 0.000 1.020 461 T CB 1.597 70.457 68.868 -0.012 0.000 1.056 461 T HN 0.592 nan 8.240 nan 0.000 0.480 462 K N 1.334 121.697 120.400 -0.061 0.000 2.160 462 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 462 K C 1.890 178.439 176.600 -0.086 0.000 1.047 462 K CA 1.697 57.911 56.287 -0.123 0.000 0.930 462 K CB -0.431 31.930 32.500 -0.232 0.000 0.720 462 K HN 0.712 nan 8.250 nan 0.000 0.450 463 K N -0.076 120.294 120.400 -0.051 0.000 2.025 463 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 463 K C 2.320 178.909 176.600 -0.019 0.000 1.049 463 K CA 1.742 58.010 56.287 -0.031 0.000 0.933 463 K CB -0.112 32.377 32.500 -0.017 0.000 0.714 463 K HN 0.269 nan 8.250 nan 0.000 0.438 464 Q N 0.618 120.410 119.800 -0.013 0.000 2.084 464 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 464 Q C 2.191 178.195 176.000 0.007 0.000 0.978 464 Q CA 1.153 56.953 55.803 -0.005 0.000 0.844 464 Q CB -0.224 28.510 28.738 -0.006 0.000 0.898 464 Q HN 0.164 nan 8.270 nan 0.000 0.426 465 L N 1.653 122.886 121.223 0.017 0.000 1.989 465 L HA -0.221 4.118 4.340 -0.002 0.000 0.211 465 L C 1.595 178.490 176.870 0.043 0.000 1.071 465 L CA 1.986 56.860 54.840 0.057 0.000 0.749 465 L CB -0.569 41.531 42.059 0.069 0.000 0.890 465 L HN 0.145 nan 8.230 nan 0.000 0.431 466 D N -0.830 119.572 120.400 0.004 0.000 2.149 466 D HA -0.169 4.470 4.640 -0.002 0.000 0.198 466 D C 2.278 178.585 176.300 0.011 0.000 0.990 466 D CA 1.601 55.603 54.000 0.002 0.000 0.839 466 D CB -0.169 40.621 40.800 -0.018 0.000 0.948 466 D HN 0.592 nan 8.370 nan 0.000 0.460 467 S N -0.330 115.374 115.700 0.006 0.000 2.515 467 S HA -0.046 4.423 4.470 -0.002 0.000 0.231 467 S C 0.969 175.573 174.600 0.006 0.000 0.987 467 S CA 0.197 58.399 58.200 0.004 0.000 0.936 467 S CB -0.280 62.919 63.200 -0.002 0.000 0.766 467 S HN -0.042 nan 8.310 nan 0.000 0.528 468 T N 4.351 118.915 114.554 0.016 0.000 2.832 468 T HA 0.408 4.757 4.350 -0.002 0.000 0.296 468 T C 0.042 174.757 174.700 0.024 0.000 0.968 468 T CA -0.479 61.630 62.100 0.015 0.000 1.107 468 T CB 0.526 69.409 68.868 0.025 0.000 0.916 468 T HN 0.154 nan 8.240 nan 0.000 0.517 469 I N 2.996 123.574 120.570 0.013 0.000 2.428 469 I HA 0.323 4.492 4.170 -0.002 0.000 0.289 469 I C 1.250 177.384 176.117 0.030 0.000 1.019 469 I CA -0.421 60.889 61.300 0.018 0.000 1.351 469 I CB 0.535 38.540 38.000 0.007 0.000 1.412 469 I HN 0.679 nan 8.210 nan 0.000 0.513 470 G N 6.252 115.077 108.800 0.043 0.000 2.537 470 G HA2 0.580 4.539 3.960 -0.002 0.000 0.273 470 G HA3 0.580 4.539 3.960 -0.002 0.000 0.273 470 G C -0.213 174.722 174.900 0.058 0.000 1.189 470 G CA -0.632 44.505 45.100 0.062 0.000 0.881 470 G HN 0.532 nan 8.290 nan 0.000 0.535 471 I N 0.287 120.896 120.570 0.066 0.000 2.353 471 I HA 0.246 4.415 4.170 -0.002 0.000 0.293 471 I C -0.176 176.012 176.117 0.119 0.000 0.992 471 I CA -0.679 60.661 61.300 0.067 0.000 1.268 471 I CB 1.469 39.489 38.000 0.033 0.000 1.387 471 I HN 0.474 nan 8.210 nan 0.000 0.478 472 H N 7.195 126.266 119.070 0.002 0.000 2.524 472 H HA 0.582 5.137 4.556 -0.002 0.000 0.353 472 H C -2.512 172.815 175.328 -0.002 0.000 1.136 472 H CA -1.868 54.181 56.048 0.002 0.000 1.193 472 H CB 1.805 31.570 29.762 0.006 0.000 1.558 472 H HN 0.318 nan 8.280 nan 0.000 0.515 473 P HA 0.313 nan 4.420 nan 0.000 0.284 473 P C -1.324 175.838 177.300 -0.230 0.000 1.459 473 P CA -0.458 62.214 63.100 -0.713 0.000 0.982 473 P CB 1.138 32.264 31.700 -0.956 0.000 1.184 474 V N 1.611 121.476 119.914 -0.082 0.000 3.155 474 V HA 0.255 4.374 4.120 -0.002 0.000 0.313 474 V C 1.081 177.152 176.094 -0.037 0.000 1.162 474 V CA -0.468 61.803 62.300 -0.048 0.000 1.048 474 V CB 1.757 33.572 31.823 -0.014 0.000 1.092 474 V HN 0.485 nan 8.190 nan 0.000 0.447 475 C N 0.657 119.926 119.300 -0.053 0.000 2.519 475 C HA 0.117 4.576 4.460 -0.002 0.000 0.281 475 C C 2.733 177.583 174.990 -0.234 0.000 1.331 475 C CA 0.969 59.905 59.018 -0.136 0.000 1.725 475 C CB -0.679 27.025 27.740 -0.059 0.000 2.079 475 C HN 1.015 nan 8.230 nan 0.000 0.496 476 A N 1.281 124.073 122.820 -0.047 0.000 2.131 476 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 476 A C 1.900 179.579 177.584 0.158 0.000 1.158 476 A CA 1.665 53.770 52.037 0.114 0.000 0.665 476 A CB -0.775 18.376 19.000 0.252 0.000 0.795 476 A HN 0.850 nan 8.150 nan 0.000 0.460 477 E N -0.175 120.060 120.200 0.059 0.000 2.533 477 E HA -0.048 4.301 4.350 -0.002 0.000 0.203 477 E C 1.200 177.812 176.600 0.021 0.000 1.101 477 E CA 0.860 57.307 56.400 0.079 0.000 0.894 477 E CB -0.296 29.452 29.700 0.079 0.000 0.843 477 E HN 0.278 nan 8.360 nan 0.000 0.552 478 V N -0.157 119.697 119.914 -0.100 0.000 2.446 478 V HA -0.115 4.004 4.120 -0.002 0.000 0.244 478 V C 1.390 177.358 176.094 -0.210 0.000 1.039 478 V CA 1.094 63.260 62.300 -0.223 0.000 1.045 478 V CB -0.428 31.101 31.823 -0.489 0.000 0.681 478 V HN 0.376 nan 8.190 nan 0.000 0.459 479 F N 1.471 121.339 119.950 -0.136 0.000 2.411 479 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 479 F C 2.347 178.145 175.800 -0.003 0.000 1.077 479 F CA 1.647 59.577 58.000 -0.116 0.000 1.439 479 F CB -0.842 38.023 39.000 -0.226 0.000 1.085 479 F HN 0.399 nan 8.300 nan 0.000 0.564 480 T N -4.614 110.039 114.554 0.165 0.000 3.129 480 T HA 0.037 4.386 4.350 -0.002 0.000 0.251 480 T C 1.076 175.807 174.700 0.051 0.000 1.117 480 T CA 0.887 63.061 62.100 0.123 0.000 1.034 480 T CB -0.456 68.481 68.868 0.115 0.000 0.968 480 T HN 0.255 nan 8.240 nan 0.000 0.526 481 T N -0.641 113.925 114.554 0.020 0.000 3.567 481 T HA 0.388 4.737 4.350 -0.002 0.000 0.314 481 T C 0.106 174.814 174.700 0.015 0.000 0.942 481 T CA -0.655 61.452 62.100 0.012 0.000 0.997 481 T CB -0.767 68.109 68.868 0.014 0.000 1.205 481 T HN 0.318 nan 8.240 nan 0.000 0.518 482 L N 2.281 123.503 121.223 -0.001 0.000 2.562 482 L HA 0.251 4.590 4.340 -0.002 0.000 0.271 482 L C 1.024 178.008 176.870 0.190 0.000 1.167 482 L CA -0.064 54.812 54.840 0.060 0.000 0.917 482 L CB 0.380 42.465 42.059 0.044 0.000 1.187 482 L HN 0.315 nan 8.230 nan 0.000 0.482 483 S N 1.714 117.533 115.700 0.199 0.000 2.877 483 S HA 0.107 4.576 4.470 -0.002 0.000 0.230 483 S C 0.591 175.295 174.600 0.173 0.000 0.999 483 S CA -0.314 58.014 58.200 0.214 0.000 0.866 483 S CB 0.306 63.576 63.200 0.117 0.000 0.819 483 S HN 0.318 nan 8.310 nan 0.000 0.607 484 V N 3.983 123.967 119.914 0.117 0.000 2.901 484 V HA 0.308 4.427 4.120 -0.002 0.000 0.307 484 V C 0.676 176.745 176.094 -0.042 0.000 1.084 484 V CA 0.305 62.645 62.300 0.066 0.000 1.184 484 V CB 0.520 32.423 31.823 0.135 0.000 0.941 484 V HN 0.704 nan 8.190 nan 0.000 0.493 485 T N 0.929 115.378 114.554 -0.175 0.000 2.916 485 T HA 0.464 4.813 4.350 -0.002 0.000 0.292 485 T C 0.530 175.033 174.700 -0.328 0.000 1.055 485 T CA -0.923 60.938 62.100 -0.398 0.000 1.009 485 T CB 1.944 70.490 68.868 -0.537 0.000 1.118 485 T HN 0.506 nan 8.240 nan 0.000 0.497 486 K N 0.048 120.167 120.400 -0.469 0.000 2.097 486 K HA -0.055 4.264 4.320 -0.002 0.000 0.205 486 K C 2.451 178.962 176.600 -0.149 0.000 1.050 486 K CA 1.046 57.160 56.287 -0.289 0.000 0.938 486 K CB -0.139 32.200 32.500 -0.269 0.000 0.718 486 K HN 0.659 nan 8.250 nan 0.000 0.442 487 R N 1.752 122.151 120.500 -0.168 0.000 2.113 487 R HA -0.117 4.222 4.340 -0.002 0.000 0.231 487 R C 0.716 176.967 176.300 -0.081 0.000 1.129 487 R CA 1.992 58.027 56.100 -0.109 0.000 0.915 487 R CB -0.585 29.645 30.300 -0.117 0.000 0.837 487 R HN 0.118 nan 8.270 nan 0.000 0.430 488 S N -0.351 115.293 115.700 -0.093 0.000 2.525 488 S HA 0.095 4.564 4.470 -0.002 0.000 0.285 488 S C 1.137 175.716 174.600 -0.035 0.000 1.283 488 S CA -0.237 57.930 58.200 -0.056 0.000 1.072 488 S CB 1.399 64.565 63.200 -0.056 0.000 0.867 488 S HN 0.520 nan 8.310 nan 0.000 0.492 489 G N 2.713 111.504 108.800 -0.016 0.000 2.615 489 G HA2 0.211 4.170 3.960 -0.002 0.000 0.213 489 G HA3 0.211 4.170 3.960 -0.002 0.000 0.213 489 G C 0.719 175.631 174.900 0.021 0.000 1.135 489 G CA 0.120 45.221 45.100 0.002 0.000 0.772 489 G HN 1.428 nan 8.290 nan 0.000 0.542 490 A N 0.253 123.084 122.820 0.019 0.000 2.616 490 A HA 0.372 4.691 4.320 -0.002 0.000 0.234 490 A C 1.083 178.711 177.584 0.074 0.000 1.024 490 A CA 0.807 52.866 52.037 0.037 0.000 0.758 490 A CB 0.080 19.099 19.000 0.032 0.000 0.939 490 A HN 0.554 nan 8.150 nan 0.000 0.510 491 S N 0.721 116.454 115.700 0.056 0.000 2.661 491 S HA 0.614 5.083 4.470 -0.002 0.000 0.265 491 S C 0.721 175.362 174.600 0.069 0.000 1.225 491 S CA 0.221 58.454 58.200 0.054 0.000 0.986 491 S CB 0.193 63.401 63.200 0.012 0.000 1.008 491 S HN 1.520 nan 8.310 nan 0.000 0.565 492 I N -1.195 119.393 120.570 0.031 0.000 4.032 492 I HA 0.416 4.585 4.170 -0.002 0.000 0.366 492 I C -1.015 175.087 176.117 -0.025 0.000 1.207 492 I CA -0.252 61.068 61.300 0.033 0.000 1.105 492 I CB -0.134 37.862 38.000 -0.005 0.000 2.309 492 I HN 0.361 nan 8.210 nan 0.000 0.757 493 L N 3.158 124.317 121.223 -0.105 0.000 2.426 493 L HA 0.825 5.164 4.340 -0.002 0.000 0.255 493 L C -0.118 176.649 176.870 -0.171 0.000 1.080 493 L CA 0.536 55.228 54.840 -0.246 0.000 0.960 493 L CB 0.695 42.583 42.059 -0.285 0.000 1.326 493 L HN 0.584 nan 8.230 nan 0.000 0.441 494 Q N 0.000 119.716 119.800 -0.140 0.000 2.315 494 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 494 Q CA 0.000 nan 55.803 nan 0.000 1.022 494 Q CB 0.000 nan 28.738 nan 0.000 1.108 494 Q HN 0.000 nan 8.270 nan 0.000 0.481