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 1on9_1_D DATA FIRST_RESID 7 DATA SEQUENCE LKLASTMEGR VEQLAEQRQV IEAGGGERRV EKQHSQGKQT ARERLNNLLD DATA SEQUENCE PHSFDEVGAF RKHRTTLFGM DKAVVPADGV VTGRGTILGR PVHAASQDFT DATA SEQUENCE VMGGSAGETQ STKVVETMEQ ALLTGTPFLF FYDSGGARIQ EGIDSLSGYG DATA SEQUENCE KMFFANVKLS GVVPQIAIIA GPCAGGASYS PALTDFIIMT KKAHMFITGP DATA SEQUENCE QVIKSVTGED VTADELGGAE AHMAISGNIH FVAEDDDAAE LIAKKLLSFL DATA SEQUENCE PQNNTEEASF VNPNNDVSPN TELRDIVPID GKKGYDVRDV IAKIVDWGDY DATA SEQUENCE LEVKAGYATN LVTAFARVNG RSVGIVANQP SVMSGCLDIN ASDKAAEFVN DATA SEQUENCE FCDSFNIPLV QLVDVPGFLP GVQQEYGGII RHGAKMLYAY SEATVPKITV DATA SEQUENCE VLRKAYGGSY LAMCNRDLGA DAVYAWPSAE IAVMGAEGAA NVIFXXXXXX DATA SEQUENCE XXXXXAMXXX KIEEYQNAFN TPYVAAARGQ VDDVIDPADT RRKIASALEM DATA SEQUENCE YATKRQTRPA KKHGNFPC 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.861 176.870 -0.015 0.000 1.165 7 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 7 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 8 K N 4.253 124.646 120.400 -0.012 0.000 2.240 8 K HA 0.568 4.887 4.320 -0.002 0.000 0.271 8 K C -0.708 175.880 176.600 -0.020 0.000 1.018 8 K CA -0.752 55.525 56.287 -0.016 0.000 0.874 8 K CB 1.075 33.568 32.500 -0.011 0.000 1.098 8 K HN 0.699 nan 8.250 nan 0.000 0.458 9 L N 3.422 124.628 121.223 -0.027 0.000 2.483 9 L HA 0.072 4.411 4.340 -0.002 0.000 0.276 9 L C 0.452 177.308 176.870 -0.023 0.000 1.213 9 L CA 0.830 55.651 54.840 -0.032 0.000 0.843 9 L CB 0.675 42.711 42.059 -0.037 0.000 1.107 9 L HN 0.860 nan 8.230 nan 0.000 0.487 10 A N 2.450 125.256 122.820 -0.023 0.000 2.292 10 A HA 0.340 4.659 4.320 -0.002 0.000 0.265 10 A C 1.142 178.717 177.584 -0.016 0.000 1.133 10 A CA 0.442 52.469 52.037 -0.016 0.000 0.807 10 A CB 0.066 19.058 19.000 -0.014 0.000 1.102 10 A HN 0.808 nan 8.150 nan 0.000 0.502 11 S N -1.592 114.101 115.700 -0.012 0.000 2.486 11 S HA 0.122 4.591 4.470 -0.002 0.000 0.220 11 S C 0.866 175.459 174.600 -0.012 0.000 1.011 11 S CA 0.830 59.023 58.200 -0.012 0.000 0.921 11 S CB -0.068 63.127 63.200 -0.009 0.000 0.785 11 S HN 0.984 nan 8.310 nan 0.000 0.517 12 T N 0.009 114.556 114.554 -0.011 0.000 2.930 12 T HA 0.491 4.839 4.350 -0.002 0.000 0.290 12 T C 0.782 175.474 174.700 -0.013 0.000 1.052 12 T CA -0.670 61.423 62.100 -0.011 0.000 1.017 12 T CB 1.286 70.149 68.868 -0.008 0.000 1.137 12 T HN -0.045 nan 8.240 nan 0.000 0.511 13 M N 1.822 121.414 119.600 -0.013 0.000 2.132 13 M HA 0.115 4.593 4.480 -0.002 0.000 0.263 13 M C 1.914 178.206 176.300 -0.013 0.000 1.065 13 M CA 2.047 57.338 55.300 -0.015 0.000 1.122 13 M CB -0.677 31.915 32.600 -0.014 0.000 1.365 13 M HN 0.785 nan 8.290 nan 0.000 0.411 14 E N -0.364 119.830 120.200 -0.009 0.000 2.110 14 E HA -0.069 4.280 4.350 -0.002 0.000 0.193 14 E C 1.941 178.538 176.600 -0.006 0.000 0.988 14 E CA 1.894 58.290 56.400 -0.007 0.000 0.804 14 E CB -0.987 28.710 29.700 -0.005 0.000 0.745 14 E HN 0.561 nan 8.360 nan 0.000 0.458 15 G N -0.018 108.778 108.800 -0.007 0.000 2.422 15 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 15 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 15 G C 1.692 176.586 174.900 -0.009 0.000 1.140 15 G CA 0.610 45.706 45.100 -0.006 0.000 0.775 15 G HN 0.208 nan 8.290 nan 0.000 0.545 16 R N -0.392 120.099 120.500 -0.015 0.000 2.115 16 R HA 0.070 4.409 4.340 -0.002 0.000 0.226 16 R C 2.570 178.858 176.300 -0.021 0.000 1.100 16 R CA 0.643 56.729 56.100 -0.023 0.000 0.980 16 R CB -0.228 30.053 30.300 -0.031 0.000 0.875 16 R HN 0.279 nan 8.270 nan 0.000 0.445 17 V N 1.109 121.015 119.914 -0.014 0.000 2.427 17 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 17 V C 1.832 177.929 176.094 0.005 0.000 1.051 17 V CA 1.736 64.031 62.300 -0.007 0.000 1.048 17 V CB -0.299 31.521 31.823 -0.005 0.000 0.666 17 V HN 0.329 nan 8.190 nan 0.000 0.456 18 E N -0.252 119.951 120.200 0.005 0.000 2.072 18 E HA -0.263 4.086 4.350 -0.002 0.000 0.190 18 E C 2.270 178.881 176.600 0.018 0.000 0.982 18 E CA 1.208 57.615 56.400 0.013 0.000 0.803 18 E CB -0.132 29.573 29.700 0.009 0.000 0.755 18 E HN 0.641 nan 8.360 nan 0.000 0.453 19 Q N 0.832 120.638 119.800 0.010 0.000 2.084 19 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 19 Q C 2.303 178.319 176.000 0.026 0.000 0.978 19 Q CA 1.089 56.900 55.803 0.013 0.000 0.844 19 Q CB -0.056 28.680 28.738 -0.004 0.000 0.898 19 Q HN 0.229 nan 8.270 nan 0.000 0.426 20 L N 0.751 121.980 121.223 0.010 0.000 2.017 20 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 20 L C 2.251 179.187 176.870 0.111 0.000 1.073 20 L CA 2.354 57.209 54.840 0.024 0.000 0.745 20 L CB -0.953 41.096 42.059 -0.017 0.000 0.894 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 A N -1.126 121.741 122.820 0.077 0.000 1.933 21 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 21 A C 2.307 179.943 177.584 0.085 0.000 1.175 21 A CA 1.618 53.705 52.037 0.083 0.000 0.628 21 A CB -0.655 18.376 19.000 0.052 0.000 0.814 21 A HN 0.564 nan 8.150 nan 0.000 0.444 22 E N -0.300 119.943 120.200 0.072 0.000 2.047 22 E HA -0.187 4.161 4.350 -0.002 0.000 0.191 22 E C 2.169 178.823 176.600 0.090 0.000 0.987 22 E CA 1.186 57.625 56.400 0.064 0.000 0.799 22 E CB -0.194 29.535 29.700 0.048 0.000 0.752 22 E HN 0.584 nan 8.360 nan 0.000 0.449 23 Q N 0.155 120.038 119.800 0.138 0.000 2.084 23 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 23 Q C 2.273 178.408 176.000 0.225 0.000 0.978 23 Q CA 1.032 56.966 55.803 0.218 0.000 0.844 23 Q CB -0.436 28.493 28.738 0.318 0.000 0.898 23 Q HN 0.239 nan 8.270 nan 0.000 0.426 24 R N 0.726 121.382 120.500 0.261 0.000 2.092 24 R HA -0.126 4.212 4.340 -0.002 0.000 0.231 24 R C 2.129 178.421 176.300 -0.014 0.000 1.119 24 R CA 1.200 57.343 56.100 0.071 0.000 0.970 24 R CB 0.117 30.519 30.300 0.170 0.000 0.864 24 R HN 0.332 nan 8.270 nan 0.000 0.440 25 Q N -0.404 119.417 119.800 0.034 0.000 2.124 25 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 25 Q C 2.139 178.138 176.000 -0.001 0.000 0.977 25 Q CA 1.591 57.403 55.803 0.015 0.000 0.850 25 Q CB 0.093 28.848 28.738 0.029 0.000 0.901 25 Q HN 0.188 nan 8.270 nan 0.000 0.429 26 V N 1.018 120.938 119.914 0.009 0.000 2.295 26 V HA -0.261 3.858 4.120 -0.002 0.000 0.246 26 V C 2.172 178.247 176.094 -0.033 0.000 1.049 26 V CA 1.315 63.616 62.300 0.002 0.000 1.024 26 V CB -0.432 31.408 31.823 0.027 0.000 0.648 26 V HN 0.371 nan 8.190 nan 0.000 0.447 27 I N 0.177 120.699 120.570 -0.080 0.000 2.163 27 I HA -0.235 3.934 4.170 -0.002 0.000 0.243 27 I C 2.482 178.534 176.117 -0.109 0.000 1.085 27 I CA 1.696 62.910 61.300 -0.143 0.000 1.347 27 I CB -1.276 36.512 38.000 -0.354 0.000 1.044 27 I HN 0.467 nan 8.210 nan 0.000 0.408 28 E N 0.512 120.654 120.200 -0.096 0.000 2.333 28 E HA -0.114 4.234 4.350 -0.002 0.000 0.198 28 E C 2.051 178.625 176.600 -0.042 0.000 1.007 28 E CA 0.868 57.233 56.400 -0.060 0.000 0.845 28 E CB -0.051 29.628 29.700 -0.036 0.000 0.766 28 E HN 0.469 nan 8.360 nan 0.000 0.507 29 A N 0.890 123.687 122.820 -0.037 0.000 2.206 29 A HA 0.191 4.509 4.320 -0.002 0.000 0.211 29 A C 1.516 179.076 177.584 -0.039 0.000 1.158 29 A CA 0.913 52.933 52.037 -0.029 0.000 0.761 29 A CB -0.585 18.404 19.000 -0.018 0.000 0.801 29 A HN 0.328 nan 8.150 nan 0.000 0.473 30 G N -0.748 108.025 108.800 -0.046 0.000 2.611 30 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.301 30 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.301 30 G C 1.252 176.125 174.900 -0.045 0.000 1.233 30 G CA 0.352 45.423 45.100 -0.048 0.000 0.993 30 G HN 1.331 nan 8.290 nan 0.000 0.553 31 G N 0.506 109.274 108.800 -0.053 0.000 2.848 31 G HA2 0.548 4.507 3.960 -0.002 0.000 0.208 31 G HA3 0.548 4.507 3.960 -0.002 0.000 0.208 31 G C 1.295 176.170 174.900 -0.041 0.000 1.152 31 G CA 1.593 46.661 45.100 -0.054 0.000 0.789 31 G HN 2.552 nan 8.290 nan 0.000 0.531 32 G N -0.494 108.284 108.800 -0.036 0.000 2.570 32 G HA2 -0.046 3.912 3.960 -0.002 0.000 0.686 32 G HA3 -0.046 3.912 3.960 -0.002 0.000 0.686 32 G C 0.215 175.099 174.900 -0.025 0.000 1.257 32 G CA 0.322 45.407 45.100 -0.025 0.000 0.846 32 G HN 0.201 nan 8.290 nan 0.000 0.627 33 E N 0.203 120.395 120.200 -0.013 0.000 2.086 33 E HA -0.209 4.140 4.350 -0.002 0.000 0.200 33 E C 2.429 179.026 176.600 -0.005 0.000 1.012 33 E CA 2.490 58.888 56.400 -0.005 0.000 0.812 33 E CB -0.158 29.546 29.700 0.007 0.000 0.743 33 E HN 0.626 nan 8.360 nan 0.000 0.453 34 R N -0.064 120.434 120.500 -0.002 0.000 2.082 34 R HA -0.152 4.187 4.340 -0.002 0.000 0.234 34 R C 2.480 178.779 176.300 -0.002 0.000 1.136 34 R CA 2.023 58.124 56.100 0.003 0.000 0.935 34 R CB -0.211 30.091 30.300 0.004 0.000 0.842 34 R HN 0.128 nan 8.270 nan 0.000 0.430 35 R N -0.234 120.258 120.500 -0.012 0.000 2.105 35 R HA -0.094 4.245 4.340 -0.002 0.000 0.239 35 R C 2.311 178.589 176.300 -0.036 0.000 1.135 35 R CA 1.522 57.615 56.100 -0.011 0.000 0.967 35 R CB -0.320 29.963 30.300 -0.029 0.000 0.861 35 R HN 0.144 nan 8.270 nan 0.000 0.442 36 V N 1.234 121.102 119.914 -0.076 0.000 2.358 36 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 36 V C 2.034 178.000 176.094 -0.213 0.000 1.047 36 V CA 1.760 63.947 62.300 -0.189 0.000 1.035 36 V CB -0.391 31.328 31.823 -0.174 0.000 0.658 36 V HN 0.341 nan 8.190 nan 0.000 0.452 37 E N -0.062 120.108 120.200 -0.050 0.000 2.077 37 E HA -0.265 4.083 4.350 -0.002 0.000 0.193 37 E C 2.288 178.913 176.600 0.041 0.000 0.989 37 E CA 1.337 57.762 56.400 0.042 0.000 0.800 37 E CB -0.134 29.596 29.700 0.050 0.000 0.746 37 E HN 0.526 nan 8.360 nan 0.000 0.452 38 K N 1.014 121.426 120.400 0.020 0.000 2.032 38 K HA -0.289 4.030 4.320 -0.002 0.000 0.209 38 K C 2.293 178.916 176.600 0.039 0.000 1.048 38 K CA 1.750 58.062 56.287 0.042 0.000 0.927 38 K CB -0.005 32.529 32.500 0.057 0.000 0.712 38 K HN -0.078 nan 8.250 nan 0.000 0.441 39 Q N 0.221 120.021 119.800 0.001 0.000 2.061 39 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 39 Q C 1.677 177.689 176.000 0.020 0.000 0.984 39 Q CA 2.143 57.935 55.803 -0.020 0.000 0.846 39 Q CB -0.236 28.444 28.738 -0.097 0.000 0.902 39 Q HN 0.600 nan 8.270 nan 0.000 0.421 40 H N -0.952 118.121 119.070 0.006 0.000 2.353 40 H HA -0.079 4.476 4.556 -0.002 0.000 0.300 40 H C 2.207 177.533 175.328 -0.004 0.000 1.090 40 H CA 1.171 57.215 56.048 -0.006 0.000 1.327 40 H CB 0.035 29.793 29.762 -0.007 0.000 1.383 40 H HN 0.483 nan 8.280 nan 0.000 0.508 41 S N 0.730 116.509 115.700 0.133 0.000 2.442 41 S HA -0.173 4.296 4.470 -0.002 0.000 0.236 41 S C 1.600 176.229 174.600 0.049 0.000 1.007 41 S CA 0.979 59.222 58.200 0.073 0.000 0.965 41 S CB -0.095 63.139 63.200 0.057 0.000 0.773 41 S HN 0.500 nan 8.310 nan 0.000 0.504 42 Q N 0.610 120.437 119.800 0.045 0.000 2.365 42 Q HA 0.318 4.656 4.340 -0.002 0.000 0.203 42 Q C 1.106 177.116 176.000 0.017 0.000 0.929 42 Q CA 0.171 55.986 55.803 0.020 0.000 0.948 42 Q CB 0.011 28.746 28.738 -0.005 0.000 1.043 42 Q HN 0.771 nan 8.270 nan 0.000 0.505 43 G N 1.752 110.572 108.800 0.034 0.000 2.147 43 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 43 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 43 G C -0.272 174.644 174.900 0.026 0.000 1.005 43 G CA 0.120 45.234 45.100 0.024 0.000 0.713 43 G HN 0.226 nan 8.290 nan 0.000 0.515 44 K N -0.054 120.373 120.400 0.046 0.000 2.259 44 K HA 0.535 4.854 4.320 -0.002 0.000 0.252 44 K C 0.448 177.107 176.600 0.099 0.000 0.936 44 K CA -0.716 55.590 56.287 0.032 0.000 0.810 44 K CB 1.627 34.115 32.500 -0.019 0.000 1.143 44 K HN 0.329 nan 8.250 nan 0.000 0.427 45 Q N 0.695 120.520 119.800 0.043 0.000 2.317 45 Q HA 0.159 4.498 4.340 -0.002 0.000 0.229 45 Q C 0.295 176.281 176.000 -0.024 0.000 0.984 45 Q CA -0.464 55.373 55.803 0.058 0.000 0.911 45 Q CB 1.013 29.722 28.738 -0.048 0.000 1.217 45 Q HN 0.690 nan 8.270 nan 0.000 0.501 46 T N -2.431 112.100 114.554 -0.039 0.000 2.788 46 T HA 0.363 4.712 4.350 -0.002 0.000 0.280 46 T C 1.091 175.698 174.700 -0.155 0.000 0.984 46 T CA -0.192 61.842 62.100 -0.111 0.000 0.972 46 T CB 0.762 69.559 68.868 -0.117 0.000 1.039 46 T HN 0.644 nan 8.240 nan 0.000 0.530 47 A N 0.659 123.396 122.820 -0.138 0.000 1.902 47 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 47 A C 2.571 179.999 177.584 -0.261 0.000 1.181 47 A CA 1.324 53.253 52.037 -0.180 0.000 0.623 47 A CB -0.744 18.204 19.000 -0.086 0.000 0.818 47 A HN 0.879 nan 8.150 nan 0.000 0.443 48 R N -0.572 119.809 120.500 -0.198 0.000 2.115 48 R HA -0.042 4.297 4.340 -0.002 0.000 0.226 48 R C 2.072 178.228 176.300 -0.240 0.000 1.100 48 R CA 1.262 57.228 56.100 -0.223 0.000 0.980 48 R CB -0.252 29.974 30.300 -0.124 0.000 0.875 48 R HN 0.662 nan 8.270 nan 0.000 0.445 49 E N 0.537 120.625 120.200 -0.186 0.000 2.077 49 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 49 E C 2.062 178.509 176.600 -0.256 0.000 0.989 49 E CA 1.031 57.334 56.400 -0.162 0.000 0.800 49 E CB 0.030 29.686 29.700 -0.073 0.000 0.746 49 E HN 0.234 nan 8.360 nan 0.000 0.452 50 R N 0.461 120.719 120.500 -0.403 0.000 2.083 50 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 50 R C 2.457 178.408 176.300 -0.581 0.000 1.137 50 R CA 1.156 56.847 56.100 -0.682 0.000 0.951 50 R CB -0.325 29.153 30.300 -1.371 0.000 0.851 50 R HN 0.163 nan 8.270 nan 0.000 0.434 51 L N 0.331 121.234 121.223 -0.533 0.000 2.046 51 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 51 L C 2.156 178.847 176.870 -0.299 0.000 1.077 51 L CA 1.222 55.822 54.840 -0.400 0.000 0.747 51 L CB -0.459 41.177 42.059 -0.706 0.000 0.896 51 L HN 0.250 nan 8.230 nan 0.000 0.432 52 N N 0.088 118.618 118.700 -0.282 0.000 2.244 52 N HA -0.168 4.571 4.740 -0.002 0.000 0.183 52 N C 1.588 177.016 175.510 -0.136 0.000 1.016 52 N CA 1.141 54.081 53.050 -0.184 0.000 0.866 52 N CB 0.040 38.434 38.487 -0.156 0.000 0.980 52 N HN 0.225 nan 8.380 nan 0.000 0.430 53 N N -0.084 118.536 118.700 -0.134 0.000 2.333 53 N HA -0.063 4.676 4.740 -0.002 0.000 0.178 53 N C 1.509 176.993 175.510 -0.043 0.000 1.018 53 N CA 0.329 53.328 53.050 -0.086 0.000 0.882 53 N CB -0.180 38.258 38.487 -0.083 0.000 0.984 53 N HN 0.271 nan 8.380 nan 0.000 0.434 54 L N 1.042 122.256 121.223 -0.015 0.000 2.044 54 L HA 0.129 4.468 4.340 -0.002 0.000 0.205 54 L C 0.541 177.414 176.870 0.005 0.000 1.075 54 L CA 1.056 55.925 54.840 0.048 0.000 0.747 54 L CB -0.340 41.835 42.059 0.193 0.000 0.903 54 L HN -0.042 nan 8.230 nan 0.000 0.435 55 L N 0.556 121.771 121.223 -0.014 0.000 2.418 55 L HA 0.177 4.516 4.340 -0.002 0.000 0.265 55 L C 0.007 176.868 176.870 -0.015 0.000 1.143 55 L CA -0.911 53.927 54.840 -0.004 0.000 0.809 55 L CB 0.012 42.085 42.059 0.023 0.000 1.124 55 L HN 0.082 nan 8.230 nan 0.000 0.456 56 D N 1.453 121.852 120.400 -0.001 0.000 2.449 56 D HA 0.076 4.715 4.640 -0.002 0.000 0.236 56 D C -2.191 174.100 176.300 -0.015 0.000 1.149 56 D CA -0.818 53.179 54.000 -0.005 0.000 0.878 56 D CB 0.137 40.943 40.800 0.011 0.000 1.198 56 D HN 0.227 nan 8.370 nan 0.000 0.446 57 P HA -0.069 nan 4.420 nan 0.000 0.260 57 P C -0.374 176.903 177.300 -0.038 0.000 1.172 57 P CA 0.682 63.705 63.100 -0.129 0.000 0.760 57 P CB 0.017 31.695 31.700 -0.037 0.000 0.773 58 H N 0.167 119.259 119.070 0.038 0.000 3.010 58 H HA -0.196 4.358 4.556 -0.002 0.000 0.272 58 H C 1.142 176.501 175.328 0.052 0.000 1.151 58 H CA 1.122 57.198 56.048 0.047 0.000 1.159 58 H CB -2.111 27.667 29.762 0.026 0.000 1.295 58 H HN 0.472 nan 8.280 nan 0.000 0.344 59 S N -1.144 114.629 115.700 0.122 0.000 2.528 59 S HA 0.007 4.476 4.470 -0.002 0.000 0.219 59 S C 0.578 175.254 174.600 0.126 0.000 0.985 59 S CA -0.277 57.983 58.200 0.100 0.000 0.914 59 S CB 0.198 63.439 63.200 0.069 0.000 0.776 59 S HN 0.313 nan 8.310 nan 0.000 0.526 60 F N 4.096 124.041 119.950 -0.008 0.000 2.533 60 F HA 0.343 4.869 4.527 -0.002 0.000 0.378 60 F C -0.007 175.790 175.800 -0.004 0.000 1.070 60 F CA -1.257 56.733 58.000 -0.016 0.000 1.172 60 F CB 0.230 39.217 39.000 -0.023 0.000 1.085 60 F HN 0.056 nan 8.300 nan 0.000 0.552 61 D N 6.208 126.271 120.400 -0.562 0.000 2.460 61 D HA 0.081 4.720 4.640 -0.002 0.000 0.232 61 D C -0.549 175.223 176.300 -0.880 0.000 1.079 61 D CA -0.263 53.420 54.000 -0.529 0.000 0.864 61 D CB 0.499 41.150 40.800 -0.249 0.000 1.048 61 D HN 0.706 nan 8.370 nan 0.000 0.523 62 E N 2.310 121.906 120.200 -1.007 0.000 2.338 62 E HA 0.302 4.651 4.350 -0.002 0.000 0.272 62 E C -0.932 175.512 176.600 -0.261 0.000 1.029 62 E CA -0.561 55.387 56.400 -0.753 0.000 0.872 62 E CB 1.141 30.582 29.700 -0.432 0.000 1.015 62 E HN 0.116 nan 8.360 nan 0.000 0.417 63 V N 3.701 123.543 119.914 -0.120 0.000 2.448 63 V HA 0.475 4.593 4.120 -0.002 0.000 0.295 63 V C 0.760 176.863 176.094 0.014 0.000 1.025 63 V CA 0.261 62.544 62.300 -0.029 0.000 0.859 63 V CB 1.322 33.147 31.823 0.002 0.000 0.988 63 V HN 1.021 nan 8.190 nan 0.000 0.431 64 G N 3.931 112.752 108.800 0.034 0.000 2.147 64 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.244 64 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.244 64 G C 0.965 175.879 174.900 0.024 0.000 1.005 64 G CA 0.491 45.619 45.100 0.047 0.000 0.713 64 G HN 1.355 nan 8.290 nan 0.000 0.515 65 A N -0.471 122.340 122.820 -0.015 0.000 1.908 65 A HA 0.230 4.549 4.320 -0.002 0.000 0.218 65 A C 1.767 179.178 177.584 -0.288 0.000 1.181 65 A CA 2.035 53.965 52.037 -0.178 0.000 0.627 65 A CB -0.358 18.460 19.000 -0.304 0.000 0.818 65 A HN 0.824 nan 8.150 nan 0.000 0.445 66 F N -0.739 119.218 119.950 0.012 0.000 2.732 66 F HA 0.260 4.786 4.527 -0.002 0.000 0.303 66 F C 0.985 176.788 175.800 0.005 0.000 1.110 66 F CA -0.254 57.751 58.000 0.008 0.000 1.355 66 F CB -0.011 38.989 39.000 -0.001 0.000 1.081 66 F HN 0.012 nan 8.300 nan 0.000 0.565 67 R N 2.392 122.965 120.500 0.122 0.000 2.537 67 R HA 0.203 4.541 4.340 -0.002 0.000 0.280 67 R C -0.744 175.596 176.300 0.066 0.000 1.058 67 R CA 0.422 56.570 56.100 0.079 0.000 1.057 67 R CB 0.224 30.555 30.300 0.052 0.000 0.973 67 R HN 0.113 nan 8.270 nan 0.000 0.438 68 K N 3.164 123.591 120.400 0.043 0.000 2.385 68 K HA 0.249 4.567 4.320 -0.002 0.000 0.248 68 K C -0.719 175.872 176.600 -0.014 0.000 0.955 68 K CA -1.088 55.216 56.287 0.029 0.000 0.816 68 K CB 1.375 33.847 32.500 -0.046 0.000 1.250 68 K HN 0.783 nan 8.250 nan 0.000 0.434 69 H N 1.068 120.142 119.070 0.007 0.000 2.836 69 H HA 0.126 4.681 4.556 -0.002 0.000 0.368 69 H C -0.120 175.210 175.328 0.003 0.000 1.164 69 H CA 0.273 56.322 56.048 0.002 0.000 1.425 69 H CB 0.846 30.608 29.762 0.000 0.000 1.414 69 H HN 0.597 nan 8.280 nan 0.000 0.614 70 R N 0.302 120.781 120.500 -0.034 0.000 2.437 70 R HA 0.074 4.413 4.340 -0.002 0.000 0.257 70 R C 0.236 176.538 176.300 0.004 0.000 0.927 70 R CA 0.324 56.377 56.100 -0.078 0.000 1.078 70 R CB 0.433 30.711 30.300 -0.037 0.000 1.161 70 R HN 0.794 nan 8.270 nan 0.000 0.529 71 T N -0.875 113.757 114.554 0.131 0.000 2.900 71 T HA 0.076 4.425 4.350 -0.002 0.000 0.307 71 T C 1.231 176.020 174.700 0.149 0.000 1.065 71 T CA 0.216 62.400 62.100 0.140 0.000 1.105 71 T CB 1.525 70.487 68.868 0.157 0.000 0.979 71 T HN 0.193 nan 8.240 nan 0.000 0.544 72 T N -1.339 113.255 114.554 0.067 0.000 2.992 72 T HA 0.274 4.623 4.350 -0.002 0.000 0.255 72 T C 0.666 175.352 174.700 -0.023 0.000 0.938 72 T CA -0.503 61.617 62.100 0.034 0.000 0.895 72 T CB -0.212 68.651 68.868 -0.007 0.000 1.221 72 T HN 0.494 nan 8.240 nan 0.000 0.512 73 L N 1.703 122.884 121.223 -0.070 0.000 2.473 73 L HA 0.328 4.667 4.340 -0.002 0.000 0.268 73 L C 0.099 176.890 176.870 -0.131 0.000 1.215 73 L CA -0.517 54.162 54.840 -0.269 0.000 0.823 73 L CB -0.428 41.407 42.059 -0.374 0.000 1.099 73 L HN 0.228 nan 8.230 nan 0.000 0.483 74 F N 1.480 121.440 119.950 0.016 0.000 2.943 74 F HA -0.214 4.312 4.527 -0.002 0.000 0.258 74 F C 1.348 177.152 175.800 0.006 0.000 0.995 74 F CA 0.955 58.962 58.000 0.011 0.000 0.896 74 F CB -2.251 36.754 39.000 0.009 0.000 0.821 74 F HN 0.792 nan 8.300 nan 0.000 0.828 75 G N -1.836 107.022 108.800 0.096 0.000 2.205 75 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.261 75 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.261 75 G C 0.959 175.895 174.900 0.060 0.000 0.980 75 G CA 0.322 45.465 45.100 0.071 0.000 0.632 75 G HN 0.338 nan 8.290 nan 0.000 0.533 76 M N 1.605 121.248 119.600 0.071 0.000 2.229 76 M HA 0.031 4.510 4.480 -0.002 0.000 0.264 76 M C 2.291 178.710 176.300 0.198 0.000 1.063 76 M CA 2.026 57.375 55.300 0.082 0.000 1.114 76 M CB -1.059 31.599 32.600 0.096 0.000 1.387 76 M HN 0.546 nan 8.290 nan 0.000 0.420 77 D N -0.172 120.296 120.400 0.114 0.000 2.221 77 D HA -0.210 4.428 4.640 -0.002 0.000 0.204 77 D C 1.750 178.102 176.300 0.086 0.000 0.982 77 D CA 1.331 55.383 54.000 0.086 0.000 0.857 77 D CB -0.441 40.374 40.800 0.025 0.000 0.934 77 D HN 0.356 nan 8.370 nan 0.000 0.475 78 K N -0.405 120.043 120.400 0.081 0.000 2.373 78 K HA 0.353 4.672 4.320 -0.002 0.000 0.200 78 K C 0.117 176.762 176.600 0.075 0.000 1.054 78 K CA -0.050 56.275 56.287 0.063 0.000 1.065 78 K CB 0.735 33.258 32.500 0.038 0.000 0.886 78 K HN 0.125 nan 8.250 nan 0.000 0.546 79 A N 1.373 124.247 122.820 0.090 0.000 2.440 79 A HA 0.296 4.615 4.320 -0.002 0.000 0.251 79 A C -0.224 177.425 177.584 0.108 0.000 1.089 79 A CA -0.217 51.850 52.037 0.050 0.000 0.779 79 A CB 0.597 19.573 19.000 -0.040 0.000 1.022 79 A HN 0.027 nan 8.150 nan 0.000 0.492 80 V N 3.713 123.665 119.914 0.064 0.000 2.350 80 V HA 0.354 4.472 4.120 -0.002 0.000 0.276 80 V C -0.312 175.806 176.094 0.040 0.000 1.028 80 V CA -0.223 62.126 62.300 0.083 0.000 0.860 80 V CB 1.224 33.077 31.823 0.050 0.000 0.990 80 V HN 0.587 nan 8.190 nan 0.000 0.453 81 V N 7.197 127.153 119.914 0.069 0.000 2.380 81 V HA 0.286 4.405 4.120 -0.002 0.000 0.268 81 V C -2.478 173.636 176.094 0.034 0.000 1.008 81 V CA -1.872 60.431 62.300 0.004 0.000 0.823 81 V CB 1.295 33.060 31.823 -0.097 0.000 1.053 81 V HN 0.707 nan 8.190 nan 0.000 0.446 82 P HA 0.022 nan 4.420 nan 0.000 0.255 82 P C 0.890 178.177 177.300 -0.022 0.000 1.161 82 P CA 1.285 64.372 63.100 -0.021 0.000 0.768 82 P CB 0.439 32.113 31.700 -0.042 0.000 0.746 83 A N 4.496 127.300 122.820 -0.026 0.000 2.816 83 A HA -0.283 4.036 4.320 -0.002 0.000 0.270 83 A C 1.212 178.805 177.584 0.015 0.000 1.413 83 A CA 1.266 53.294 52.037 -0.016 0.000 0.866 83 A CB -2.592 16.388 19.000 -0.033 0.000 1.032 83 A HN 0.606 nan 8.150 nan 0.000 0.642 84 D N -3.627 116.795 120.400 0.036 0.000 2.882 84 D HA -0.029 4.610 4.640 -0.002 0.000 0.229 84 D C 1.609 177.914 176.300 0.008 0.000 1.167 84 D CA 3.082 57.105 54.000 0.038 0.000 0.759 84 D CB -1.339 39.497 40.800 0.059 0.000 1.088 84 D HN 2.441 nan 8.370 nan 0.000 0.425 85 G N -2.312 106.488 108.800 -0.000 0.000 2.143 85 G HA2 -0.124 3.835 3.960 -0.002 0.000 0.249 85 G HA3 -0.124 3.835 3.960 -0.002 0.000 0.249 85 G C 0.185 175.105 174.900 0.033 0.000 0.981 85 G CA 0.385 45.487 45.100 0.002 0.000 0.665 85 G HN 1.230 nan 8.290 nan 0.000 0.528 86 V N -0.149 119.783 119.914 0.031 0.000 2.851 86 V HA 0.658 4.777 4.120 -0.002 0.000 0.307 86 V C -0.503 175.608 176.094 0.030 0.000 1.129 86 V CA -0.622 61.705 62.300 0.044 0.000 0.932 86 V CB 2.339 34.190 31.823 0.046 0.000 1.024 86 V HN 0.574 nan 8.190 nan 0.000 0.426 87 V N 5.976 125.910 119.914 0.033 0.000 2.350 87 V HA 0.651 4.769 4.120 -0.002 0.000 0.276 87 V C 0.322 176.485 176.094 0.115 0.000 1.028 87 V CA 0.009 62.351 62.300 0.070 0.000 0.860 87 V CB 1.506 33.339 31.823 0.015 0.000 0.990 87 V HN 1.041 nan 8.190 nan 0.000 0.453 88 T N 1.580 116.247 114.554 0.188 0.000 2.887 88 T HA 0.969 5.318 4.350 -0.002 0.000 0.288 88 T C -0.010 174.870 174.700 0.300 0.000 1.021 88 T CA -0.095 62.127 62.100 0.203 0.000 1.000 88 T CB 2.289 71.210 68.868 0.088 0.000 1.034 88 T HN 1.191 nan 8.240 nan 0.000 0.467 89 G N 0.829 109.826 108.800 0.328 0.000 2.335 89 G HA2 0.507 4.466 3.960 -0.002 0.000 0.291 89 G HA3 0.507 4.466 3.960 -0.002 0.000 0.291 89 G C -1.883 173.109 174.900 0.152 0.000 1.261 89 G CA -0.927 44.267 45.100 0.158 0.000 0.871 89 G HN 0.770 nan 8.290 nan 0.000 0.491 90 R N -0.066 120.404 120.500 -0.050 0.000 2.807 90 R HA 0.806 5.145 4.340 -0.002 0.000 0.276 90 R C -0.182 176.107 176.300 -0.019 0.000 0.979 90 R CA 0.280 56.268 56.100 -0.187 0.000 0.928 90 R CB 1.465 31.542 30.300 -0.372 0.000 1.191 90 R HN 1.540 nan 8.270 nan 0.000 0.471 91 G N -0.119 108.674 108.800 -0.012 0.000 2.650 91 G HA2 0.424 4.383 3.960 -0.002 0.000 0.310 91 G HA3 0.424 4.383 3.960 -0.002 0.000 0.310 91 G C -1.413 173.493 174.900 0.011 0.000 1.270 91 G CA -0.150 44.986 45.100 0.060 0.000 0.810 91 G HN 0.670 nan 8.290 nan 0.000 0.493 92 T N -2.075 112.495 114.554 0.026 0.000 2.903 92 T HA 0.745 5.094 4.350 -0.002 0.000 0.299 92 T C -0.995 173.710 174.700 0.009 0.000 1.093 92 T CA -0.612 61.495 62.100 0.011 0.000 1.002 92 T CB 1.948 70.822 68.868 0.010 0.000 1.127 92 T HN 0.548 nan 8.240 nan 0.000 0.488 93 I N 2.854 123.423 120.570 -0.002 0.000 2.439 93 I HA 0.334 4.503 4.170 -0.002 0.000 0.283 93 I C -0.559 175.546 176.117 -0.020 0.000 1.023 93 I CA -0.997 60.294 61.300 -0.015 0.000 1.100 93 I CB 1.576 39.561 38.000 -0.025 0.000 1.238 93 I HN 0.653 nan 8.210 nan 0.000 0.445 94 L N 6.804 128.014 121.223 -0.021 0.000 3.678 94 L HA -0.252 4.087 4.340 -0.002 0.000 0.425 94 L C 1.279 178.141 176.870 -0.013 0.000 1.240 94 L CA 1.400 56.226 54.840 -0.023 0.000 0.876 94 L CB -1.754 40.282 42.059 -0.038 0.000 1.766 94 L HN 1.077 nan 8.230 nan 0.000 0.917 95 G N -1.557 107.240 108.800 -0.005 0.000 2.212 95 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.266 95 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.266 95 G C 0.616 175.518 174.900 0.003 0.000 0.978 95 G CA 0.447 45.547 45.100 0.001 0.000 0.632 95 G HN 0.510 nan 8.290 nan 0.000 0.537 96 R N 1.355 121.855 120.500 0.001 0.000 2.234 96 R HA 0.427 4.765 4.340 -0.002 0.000 0.324 96 R C -2.514 173.793 176.300 0.013 0.000 1.054 96 R CA -1.767 54.338 56.100 0.008 0.000 0.912 96 R CB 0.796 31.098 30.300 0.003 0.000 1.030 96 R HN 0.131 nan 8.270 nan 0.000 0.455 97 P HA -0.053 nan 4.420 nan 0.000 0.265 97 P C -0.794 176.527 177.300 0.035 0.000 1.193 97 P CA -0.027 63.081 63.100 0.015 0.000 0.765 97 P CB 0.775 32.495 31.700 0.032 0.000 0.823 98 V N 0.564 120.477 119.914 -0.003 0.000 3.188 98 V HA 0.609 4.728 4.120 -0.002 0.000 0.305 98 V C -1.249 174.823 176.094 -0.037 0.000 1.232 98 V CA -0.867 61.469 62.300 0.060 0.000 1.043 98 V CB 2.159 34.011 31.823 0.047 0.000 1.068 98 V HN 0.420 nan 8.190 nan 0.000 0.439 99 H N 0.841 120.004 119.070 0.155 0.000 2.569 99 H HA 0.976 5.531 4.556 -0.002 0.000 0.357 99 H C 0.120 175.571 175.328 0.205 0.000 1.153 99 H CA 0.559 56.738 56.048 0.219 0.000 1.193 99 H CB 1.960 31.887 29.762 0.274 0.000 1.602 99 H HN 1.316 nan 8.280 nan 0.000 0.523 100 A N 1.147 124.129 122.820 0.270 0.000 2.594 100 A HA 0.876 5.195 4.320 -0.002 0.000 0.291 100 A C -1.479 176.157 177.584 0.085 0.000 1.105 100 A CA -0.194 51.871 52.037 0.047 0.000 0.694 100 A CB 1.363 20.381 19.000 0.030 0.000 1.291 100 A HN 0.826 nan 8.150 nan 0.000 0.410 101 A N -0.132 122.618 122.820 -0.117 0.000 2.475 101 A HA 0.879 5.198 4.320 -0.002 0.000 0.301 101 A C -0.554 177.035 177.584 0.008 0.000 1.059 101 A CA -0.095 51.824 52.037 -0.197 0.000 0.710 101 A CB 1.640 20.186 19.000 -0.758 0.000 1.288 101 A HN 1.899 nan 8.150 nan 0.000 0.408 102 S N 0.919 116.662 115.700 0.072 0.000 2.775 102 S HA 0.356 4.825 4.470 -0.002 0.000 0.277 102 S C -0.828 173.865 174.600 0.155 0.000 1.156 102 S CA -0.328 57.983 58.200 0.185 0.000 1.081 102 S CB 0.777 63.963 63.200 -0.023 0.000 1.054 102 S HN 0.779 nan 8.310 nan 0.000 0.482 103 Q N 2.396 122.361 119.800 0.276 0.000 2.337 103 Q HA 0.150 4.489 4.340 -0.002 0.000 0.270 103 Q C -0.837 175.238 176.000 0.126 0.000 1.002 103 Q CA 0.175 56.108 55.803 0.217 0.000 0.888 103 Q CB 0.592 29.478 28.738 0.248 0.000 1.222 103 Q HN 0.570 nan 8.270 nan 0.000 0.400 104 D N 3.732 124.186 120.400 0.090 0.000 2.473 104 D HA 0.030 4.668 4.640 -0.002 0.000 0.226 104 D C -0.052 176.293 176.300 0.076 0.000 1.089 104 D CA -0.322 53.711 54.000 0.056 0.000 0.883 104 D CB 0.247 41.050 40.800 0.006 0.000 1.029 104 D HN 0.568 nan 8.370 nan 0.000 0.517 105 F N 2.621 122.559 119.950 -0.019 0.000 2.333 105 F HA -0.169 4.357 4.527 -0.002 0.000 0.300 105 F C 2.324 178.109 175.800 -0.025 0.000 1.083 105 F CA 1.774 59.764 58.000 -0.017 0.000 1.395 105 F CB -0.055 38.930 39.000 -0.025 0.000 1.056 105 F HN 0.403 nan 8.300 nan 0.000 0.529 106 T N -2.300 112.230 114.554 -0.041 0.000 3.113 106 T HA 0.030 4.379 4.350 -0.002 0.000 0.263 106 T C 0.618 175.226 174.700 -0.154 0.000 1.143 106 T CA 0.573 62.609 62.100 -0.108 0.000 1.090 106 T CB -0.840 67.998 68.868 -0.050 0.000 0.922 106 T HN -0.087 nan 8.240 nan 0.000 0.521 107 V N 2.903 122.726 119.914 -0.151 0.000 2.294 107 V HA 0.393 4.512 4.120 -0.002 0.000 0.272 107 V C 0.420 176.413 176.094 -0.168 0.000 1.027 107 V CA -0.703 61.520 62.300 -0.127 0.000 0.823 107 V CB 0.329 32.107 31.823 -0.075 0.000 1.030 107 V HN 0.574 nan 8.190 nan 0.000 0.457 108 M N 3.646 123.138 119.600 -0.180 0.000 2.206 108 M HA -0.231 4.247 4.480 -0.002 0.000 0.197 108 M C 1.286 177.436 176.300 -0.252 0.000 0.375 108 M CA 1.059 56.252 55.300 -0.179 0.000 0.410 108 M CB -1.295 31.227 32.600 -0.130 0.000 1.204 108 M HN 1.131 nan 8.290 nan 0.000 0.932 109 G N -0.702 107.811 108.800 -0.479 0.000 2.233 109 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.270 109 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.270 109 G C 0.977 175.595 174.900 -0.470 0.000 1.011 109 G CA 0.979 45.554 45.100 -0.875 0.000 0.762 109 G HN 1.927 nan 8.290 nan 0.000 0.511 110 G N -1.381 107.276 108.800 -0.239 0.000 2.168 110 G HA2 0.021 3.979 3.960 -0.002 0.000 0.257 110 G HA3 0.021 3.979 3.960 -0.002 0.000 0.257 110 G C 0.859 175.787 174.900 0.046 0.000 0.997 110 G CA 1.325 46.427 45.100 0.003 0.000 0.708 110 G HN 2.415 nan 8.290 nan 0.000 0.520 111 S N -0.554 115.142 115.700 -0.006 0.000 2.558 111 S HA 0.464 4.932 4.470 -0.002 0.000 0.287 111 S C 0.965 175.575 174.600 0.015 0.000 1.321 111 S CA 0.355 58.573 58.200 0.030 0.000 1.048 111 S CB 1.681 64.881 63.200 -0.001 0.000 0.844 111 S HN 1.914 nan 8.310 nan 0.000 0.512 112 A N 3.444 126.269 122.820 0.009 0.000 2.981 112 A HA 0.501 4.820 4.320 -0.002 0.000 0.280 112 A C 1.081 178.566 177.584 -0.166 0.000 1.797 112 A CA -0.180 51.779 52.037 -0.130 0.000 1.456 112 A CB -1.388 17.335 19.000 -0.462 0.000 1.057 112 A HN 1.213 nan 8.150 nan 0.000 0.602 113 G N 0.328 109.076 108.800 -0.087 0.000 2.614 113 G HA2 0.224 4.183 3.960 -0.002 0.000 0.239 113 G HA3 0.224 4.183 3.960 -0.002 0.000 0.239 113 G C 0.753 175.602 174.900 -0.084 0.000 1.240 113 G CA 0.256 45.314 45.100 -0.070 0.000 0.842 113 G HN 0.789 nan 8.290 nan 0.000 0.584 114 E N 0.190 120.359 120.200 -0.052 0.000 2.038 114 E HA -0.175 4.173 4.350 -0.002 0.000 0.195 114 E C 2.322 178.903 176.600 -0.032 0.000 1.000 114 E CA 1.808 58.178 56.400 -0.051 0.000 0.803 114 E CB -0.200 29.493 29.700 -0.012 0.000 0.750 114 E HN 0.488 nan 8.360 nan 0.000 0.448 115 T N 0.965 115.523 114.554 0.006 0.000 2.833 115 T HA -0.202 4.147 4.350 -0.002 0.000 0.269 115 T C 1.783 176.485 174.700 0.003 0.000 1.054 115 T CA 1.399 63.507 62.100 0.014 0.000 1.135 115 T CB -0.205 68.692 68.868 0.050 0.000 0.869 115 T HN 0.291 nan 8.240 nan 0.000 0.466 116 Q N 0.745 120.544 119.800 -0.002 0.000 2.030 116 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 116 Q C 2.438 178.432 176.000 -0.010 0.000 0.986 116 Q CA 1.729 57.532 55.803 -0.000 0.000 0.843 116 Q CB -0.192 28.547 28.738 0.002 0.000 0.904 116 Q HN 0.414 nan 8.270 nan 0.000 0.420 117 S N -0.079 115.598 115.700 -0.039 0.000 2.399 117 S HA -0.122 4.347 4.470 -0.002 0.000 0.231 117 S C 1.910 176.491 174.600 -0.031 0.000 1.022 117 S CA 1.539 59.716 58.200 -0.037 0.000 0.983 117 S CB -0.338 62.793 63.200 -0.115 0.000 0.803 117 S HN 0.480 nan 8.310 nan 0.000 0.480 118 T N 2.104 116.638 114.554 -0.033 0.000 2.821 118 T HA -0.044 4.305 4.350 -0.002 0.000 0.267 118 T C 1.760 176.443 174.700 -0.028 0.000 1.046 118 T CA 1.065 63.148 62.100 -0.028 0.000 1.139 118 T CB -0.144 68.712 68.868 -0.020 0.000 0.871 118 T HN 0.407 nan 8.240 nan 0.000 0.454 119 K N 0.494 120.881 120.400 -0.022 0.000 2.097 119 K HA -0.021 4.298 4.320 -0.002 0.000 0.206 119 K C 2.293 178.863 176.600 -0.051 0.000 1.049 119 K CA 0.834 57.108 56.287 -0.022 0.000 0.933 119 K CB -0.319 32.176 32.500 -0.008 0.000 0.717 119 K HN 0.144 nan 8.250 nan 0.000 0.442 120 V N 0.904 120.773 119.914 -0.075 0.000 2.307 120 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 120 V C 2.239 178.235 176.094 -0.164 0.000 1.045 120 V CA 1.448 63.662 62.300 -0.144 0.000 1.024 120 V CB -0.248 31.492 31.823 -0.138 0.000 0.651 120 V HN 0.080 nan 8.190 nan 0.000 0.449 121 V N -0.224 119.632 119.914 -0.097 0.000 2.343 121 V HA -0.296 3.823 4.120 -0.002 0.000 0.247 121 V C 2.411 178.434 176.094 -0.118 0.000 1.051 121 V CA 2.187 64.429 62.300 -0.097 0.000 1.036 121 V CB -0.621 31.184 31.823 -0.030 0.000 0.654 121 V HN 0.604 nan 8.190 nan 0.000 0.451 122 E N -0.314 119.837 120.200 -0.083 0.000 2.077 122 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 122 E C 2.309 178.853 176.600 -0.094 0.000 0.989 122 E CA 1.844 58.204 56.400 -0.068 0.000 0.800 122 E CB -0.254 29.425 29.700 -0.034 0.000 0.746 122 E HN 0.578 nan 8.360 nan 0.000 0.452 123 T N 0.740 115.237 114.554 -0.095 0.000 2.746 123 T HA -0.157 4.191 4.350 -0.002 0.000 0.267 123 T C 1.837 176.388 174.700 -0.248 0.000 1.039 123 T CA 1.207 63.271 62.100 -0.060 0.000 1.142 123 T CB -0.116 68.783 68.868 0.052 0.000 0.866 123 T HN 0.137 nan 8.240 nan 0.000 0.444 124 M N 0.686 120.010 119.600 -0.461 0.000 2.117 124 M HA -0.060 4.419 4.480 -0.002 0.000 0.262 124 M C 2.424 178.525 176.300 -0.331 0.000 1.065 124 M CA 1.268 56.188 55.300 -0.634 0.000 1.114 124 M CB -0.273 31.922 32.600 -0.676 0.000 1.361 124 M HN 0.073 nan 8.290 nan 0.000 0.408 125 E N 0.265 120.333 120.200 -0.220 0.000 2.110 125 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 125 E C 2.125 178.622 176.600 -0.172 0.000 0.988 125 E CA 1.034 57.350 56.400 -0.140 0.000 0.804 125 E CB -0.260 29.392 29.700 -0.080 0.000 0.745 125 E HN 0.520 nan 8.360 nan 0.000 0.458 126 Q N 0.288 119.947 119.800 -0.236 0.000 2.084 126 Q HA -0.049 4.290 4.340 -0.002 0.000 0.202 126 Q C 2.165 177.832 176.000 -0.556 0.000 0.978 126 Q CA 1.383 56.998 55.803 -0.314 0.000 0.844 126 Q CB -0.664 27.916 28.738 -0.263 0.000 0.898 126 Q HN 0.264 nan 8.270 nan 0.000 0.426 127 A N 0.809 123.199 122.820 -0.717 0.000 1.902 127 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 127 A C 2.156 179.647 177.584 -0.155 0.000 1.181 127 A CA 1.492 53.245 52.037 -0.474 0.000 0.623 127 A CB -0.699 18.215 19.000 -0.143 0.000 0.818 127 A HN 0.338 nan 8.150 nan 0.000 0.443 128 L N -0.831 120.313 121.223 -0.131 0.000 2.027 128 L HA -0.093 4.246 4.340 -0.002 0.000 0.206 128 L C 2.248 179.096 176.870 -0.037 0.000 1.074 128 L CA 2.028 56.839 54.840 -0.049 0.000 0.745 128 L CB -0.555 41.474 42.059 -0.050 0.000 0.898 128 L HN 0.341 nan 8.230 nan 0.000 0.433 129 L N -0.450 120.735 121.223 -0.064 0.000 2.042 129 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 129 L C 2.287 179.152 176.870 -0.008 0.000 1.076 129 L CA 2.470 57.290 54.840 -0.034 0.000 0.749 129 L CB -0.943 41.090 42.059 -0.043 0.000 0.893 129 L HN 0.631 nan 8.230 nan 0.000 0.432 130 T N -3.835 110.713 114.554 -0.009 0.000 3.086 130 T HA 0.343 4.691 4.350 -0.002 0.000 0.250 130 T C 1.232 175.973 174.700 0.067 0.000 1.074 130 T CA 0.163 62.292 62.100 0.048 0.000 0.988 130 T CB -0.386 68.552 68.868 0.117 0.000 0.988 130 T HN 0.628 nan 8.240 nan 0.000 0.530 131 G N 2.089 110.920 108.800 0.053 0.000 2.295 131 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.287 131 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.287 131 G C 0.086 175.053 174.900 0.111 0.000 1.055 131 G CA 0.409 45.557 45.100 0.080 0.000 0.922 131 G HN 1.231 nan 8.290 nan 0.000 0.503 132 T N -2.716 111.919 114.554 0.135 0.000 2.924 132 T HA 0.793 5.142 4.350 -0.002 0.000 0.291 132 T C -2.811 172.007 174.700 0.197 0.000 1.045 132 T CA -2.100 60.109 62.100 0.181 0.000 1.015 132 T CB 3.437 72.475 68.868 0.283 0.000 1.103 132 T HN -0.009 nan 8.240 nan 0.000 0.496 133 P HA 0.358 nan 4.420 nan 0.000 0.272 133 P C -1.377 176.084 177.300 0.268 0.000 1.230 133 P CA -0.414 62.782 63.100 0.161 0.000 0.788 133 P CB 0.216 31.959 31.700 0.072 0.000 0.949 134 F N 2.470 122.480 119.950 0.100 0.000 2.518 134 F HA 0.581 5.106 4.527 -0.002 0.000 0.323 134 F C -1.670 174.187 175.800 0.096 0.000 1.129 134 F CA -0.828 57.239 58.000 0.112 0.000 0.920 134 F CB 0.904 39.966 39.000 0.103 0.000 1.160 134 F HN 0.003 nan 8.300 nan 0.000 0.440 135 L N 7.113 127.898 121.223 -0.729 0.000 2.365 135 L HA 0.520 4.859 4.340 -0.002 0.000 0.273 135 L C -1.355 175.044 176.870 -0.785 0.000 1.000 135 L CA -0.529 53.946 54.840 -0.607 0.000 0.819 135 L CB 2.078 43.928 42.059 -0.348 0.000 1.284 135 L HN 0.675 nan 8.230 nan 0.000 0.418 136 F N 2.486 121.997 119.950 -0.732 0.000 2.562 136 F HA 0.527 5.052 4.527 -0.002 0.000 0.319 136 F C -1.203 174.328 175.800 -0.448 0.000 1.154 136 F CA -0.778 56.866 58.000 -0.594 0.000 0.931 136 F CB 1.296 39.943 39.000 -0.589 0.000 1.198 136 F HN 0.245 nan 8.300 nan 0.000 0.444 137 F N 5.858 125.913 119.950 0.175 0.000 2.404 137 F HA 0.318 4.843 4.527 -0.002 0.000 0.358 137 F C -0.685 175.042 175.800 -0.122 0.000 1.120 137 F CA -0.433 57.583 58.000 0.027 0.000 1.144 137 F CB 0.537 39.550 39.000 0.021 0.000 1.133 137 F HN 0.304 nan 8.300 nan 0.000 0.495 138 Y N 1.991 122.238 120.300 -0.088 0.000 2.323 138 Y HA 0.399 4.947 4.550 -0.002 0.000 0.331 138 Y C 0.046 175.912 175.900 -0.057 0.000 1.092 138 Y CA -0.533 57.434 58.100 -0.222 0.000 1.150 138 Y CB 1.163 39.402 38.460 -0.368 0.000 1.200 138 Y HN 0.406 nan 8.280 nan 0.000 0.472 139 D N 1.765 122.247 120.400 0.135 0.000 2.668 139 D HA 0.131 4.770 4.640 -0.002 0.000 0.234 139 D C -1.522 174.912 176.300 0.223 0.000 1.349 139 D CA -0.081 53.976 54.000 0.096 0.000 0.889 139 D CB 0.703 41.564 40.800 0.102 0.000 1.520 139 D HN 0.385 nan 8.370 nan 0.000 0.521 140 S N 0.588 116.402 115.700 0.191 0.000 2.546 140 S HA 0.603 5.072 4.470 -0.002 0.000 0.272 140 S C 0.962 175.711 174.600 0.248 0.000 1.140 140 S CA -0.096 58.264 58.200 0.268 0.000 0.920 140 S CB 1.371 64.699 63.200 0.212 0.000 1.083 140 S HN 0.253 nan 8.310 nan 0.000 0.476 141 G N 1.893 110.889 108.800 0.326 0.000 2.848 141 G HA2 0.477 4.435 3.960 -0.002 0.000 0.208 141 G HA3 0.477 4.435 3.960 -0.002 0.000 0.208 141 G C 0.945 175.963 174.900 0.197 0.000 1.152 141 G CA 0.429 45.702 45.100 0.287 0.000 0.789 141 G HN 1.611 nan 8.290 nan 0.000 0.531 142 G N -1.143 107.771 108.800 0.191 0.000 2.342 142 G HA2 0.423 4.382 3.960 -0.002 0.000 0.220 142 G HA3 0.423 4.382 3.960 -0.002 0.000 0.220 142 G C 0.112 175.174 174.900 0.271 0.000 1.243 142 G CA -0.270 44.962 45.100 0.220 0.000 1.083 142 G HN 1.188 nan 8.290 nan 0.000 0.500 143 A N -0.211 122.793 122.820 0.308 0.000 2.406 143 A HA 0.646 4.964 4.320 -0.002 0.000 0.243 143 A C 0.916 178.577 177.584 0.128 0.000 1.082 143 A CA 0.946 53.157 52.037 0.291 0.000 0.786 143 A CB 0.294 19.496 19.000 0.336 0.000 1.029 143 A HN 1.121 nan 8.150 nan 0.000 0.495 144 R N 2.461 122.996 120.500 0.058 0.000 2.565 144 R HA 0.245 4.584 4.340 -0.002 0.000 0.286 144 R C 0.332 176.651 176.300 0.031 0.000 1.256 144 R CA -0.644 55.468 56.100 0.021 0.000 1.238 144 R CB -0.180 30.108 30.300 -0.019 0.000 1.153 144 R HN 0.725 nan 8.270 nan 0.000 0.553 145 I N 2.664 123.253 120.570 0.032 0.000 2.315 145 I HA -0.299 3.869 4.170 -0.002 0.000 0.251 145 I C 1.603 177.717 176.117 -0.004 0.000 1.125 145 I CA 1.360 62.667 61.300 0.013 0.000 1.392 145 I CB -0.692 37.299 38.000 -0.015 0.000 1.065 145 I HN 0.624 nan 8.210 nan 0.000 0.424 146 Q N 0.686 120.492 119.800 0.010 0.000 2.297 146 Q HA -0.176 4.162 4.340 -0.002 0.000 0.208 146 Q C 1.611 177.717 176.000 0.177 0.000 0.981 146 Q CA 1.155 57.007 55.803 0.082 0.000 0.876 146 Q CB -0.184 28.609 28.738 0.092 0.000 0.921 146 Q HN 0.573 nan 8.270 nan 0.000 0.446 147 E N -0.772 119.488 120.200 0.100 0.000 2.476 147 E HA 0.185 4.534 4.350 -0.002 0.000 0.196 147 E C 0.941 177.599 176.600 0.096 0.000 1.029 147 E CA 0.069 56.529 56.400 0.101 0.000 0.896 147 E CB 0.315 30.045 29.700 0.050 0.000 1.012 147 E HN 0.369 nan 8.360 nan 0.000 0.475 148 G N 2.813 111.672 108.800 0.097 0.000 2.661 148 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.327 148 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.327 148 G C 1.073 176.021 174.900 0.078 0.000 1.320 148 G CA 0.767 45.920 45.100 0.088 0.000 0.997 148 G HN 0.449 nan 8.290 nan 0.000 0.543 149 I N -1.387 119.228 120.570 0.076 0.000 2.916 149 I HA 0.036 4.205 4.170 -0.002 0.000 0.267 149 I C 1.630 177.778 176.117 0.052 0.000 1.263 149 I CA 2.196 63.537 61.300 0.068 0.000 1.471 149 I CB -0.399 37.638 38.000 0.061 0.000 1.089 149 I HN 0.261 nan 8.210 nan 0.000 0.468 150 D N 1.161 121.587 120.400 0.044 0.000 2.149 150 D HA -0.150 4.489 4.640 -0.002 0.000 0.201 150 D C 2.328 178.624 176.300 -0.007 0.000 0.972 150 D CA 1.553 55.565 54.000 0.021 0.000 0.835 150 D CB 0.079 40.895 40.800 0.027 0.000 0.966 150 D HN 0.417 nan 8.370 nan 0.000 0.476 151 S N 0.309 116.007 115.700 -0.004 0.000 2.368 151 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 151 S C 1.917 176.477 174.600 -0.066 0.000 1.029 151 S CA 0.425 58.582 58.200 -0.073 0.000 0.988 151 S CB -0.209 62.975 63.200 -0.028 0.000 0.838 151 S HN 0.104 nan 8.310 nan 0.000 0.462 152 L N 1.623 122.894 121.223 0.081 0.000 2.017 152 L HA 0.007 4.345 4.340 -0.002 0.000 0.208 152 L C 2.552 179.495 176.870 0.121 0.000 1.073 152 L CA 2.498 57.453 54.840 0.191 0.000 0.745 152 L CB -1.363 40.789 42.059 0.155 0.000 0.894 152 L HN 0.383 nan 8.230 nan 0.000 0.432 153 S N -0.678 115.051 115.700 0.047 0.000 2.399 153 S HA -0.128 4.341 4.470 -0.002 0.000 0.231 153 S C 2.042 176.624 174.600 -0.031 0.000 1.022 153 S CA 1.175 59.384 58.200 0.016 0.000 0.983 153 S CB -0.844 62.358 63.200 0.004 0.000 0.803 153 S HN 0.683 nan 8.310 nan 0.000 0.480 154 G N -0.571 108.179 108.800 -0.083 0.000 2.418 154 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.217 154 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.217 154 G C 1.183 175.973 174.900 -0.184 0.000 1.158 154 G CA 0.911 45.925 45.100 -0.144 0.000 0.771 154 G HN 0.641 nan 8.290 nan 0.000 0.545 155 Y N 0.945 121.117 120.300 -0.212 0.000 2.181 155 Y HA -0.089 4.460 4.550 -0.002 0.000 0.288 155 Y C 3.120 178.483 175.900 -0.896 0.000 1.146 155 Y CA 0.585 58.350 58.100 -0.559 0.000 1.164 155 Y CB -0.245 37.951 38.460 -0.441 0.000 0.982 155 Y HN 0.255 nan 8.280 nan 0.000 0.515 156 G N 0.085 108.753 108.800 -0.220 0.000 2.440 156 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 156 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 156 G C 1.553 176.459 174.900 0.010 0.000 1.154 156 G CA 1.014 46.087 45.100 -0.045 0.000 0.767 156 G HN 0.312 nan 8.290 nan 0.000 0.552 157 K N -0.575 119.809 120.400 -0.026 0.000 2.097 157 K HA 0.064 4.383 4.320 -0.002 0.000 0.206 157 K C 2.448 179.102 176.600 0.089 0.000 1.049 157 K CA 1.111 57.416 56.287 0.029 0.000 0.933 157 K CB -0.207 32.284 32.500 -0.015 0.000 0.717 157 K HN 0.336 nan 8.250 nan 0.000 0.442 158 M N 0.123 119.724 119.600 0.001 0.000 2.132 158 M HA -0.130 4.349 4.480 -0.002 0.000 0.263 158 M C 1.349 177.811 176.300 0.271 0.000 1.065 158 M CA 1.564 56.924 55.300 0.100 0.000 1.122 158 M CB 0.047 32.711 32.600 0.106 0.000 1.365 158 M HN -0.017 nan 8.290 nan 0.000 0.411 159 F N -0.138 119.963 119.950 0.251 0.000 2.102 159 F HA -0.176 4.350 4.527 -0.002 0.000 0.298 159 F C 2.199 178.109 175.800 0.183 0.000 1.105 159 F CA 1.096 59.220 58.000 0.207 0.000 1.239 159 F CB -1.653 37.456 39.000 0.182 0.000 0.991 159 F HN 0.171 nan 8.300 nan 0.000 0.474 160 F N 0.748 120.846 119.950 0.246 0.000 2.161 160 F HA -0.137 4.389 4.527 -0.002 0.000 0.300 160 F C 2.321 178.181 175.800 0.100 0.000 1.089 160 F CA 1.391 59.474 58.000 0.137 0.000 1.282 160 F CB -0.396 38.658 39.000 0.089 0.000 1.010 160 F HN -0.067 nan 8.300 nan 0.000 0.485 161 A N 0.185 123.160 122.820 0.259 0.000 1.898 161 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 161 A C 1.925 179.536 177.584 0.044 0.000 1.181 161 A CA 1.958 54.063 52.037 0.114 0.000 0.620 161 A CB -1.129 17.924 19.000 0.089 0.000 0.819 161 A HN 0.566 nan 8.150 nan 0.000 0.442 162 N N -0.248 118.530 118.700 0.130 0.000 2.104 162 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 162 N C 1.474 177.018 175.510 0.057 0.000 1.024 162 N CA 1.562 54.699 53.050 0.146 0.000 0.853 162 N CB -0.212 38.422 38.487 0.245 0.000 1.008 162 N HN 0.267 nan 8.380 nan 0.000 0.424 163 V N 1.056 120.960 119.914 -0.016 0.000 2.427 163 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 163 V C 2.214 178.209 176.094 -0.165 0.000 1.051 163 V CA 1.359 63.594 62.300 -0.108 0.000 1.048 163 V CB -0.429 31.285 31.823 -0.182 0.000 0.666 163 V HN 0.306 nan 8.190 nan 0.000 0.456 164 K N -0.127 120.132 120.400 -0.235 0.000 2.057 164 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 164 K C 1.962 178.516 176.600 -0.076 0.000 1.049 164 K CA 1.488 57.656 56.287 -0.199 0.000 0.931 164 K CB -0.130 32.258 32.500 -0.187 0.000 0.714 164 K HN 0.292 nan 8.250 nan 0.000 0.440 165 L N 1.107 122.314 121.223 -0.028 0.000 2.395 165 L HA 0.042 4.381 4.340 -0.002 0.000 0.218 165 L C 0.984 177.904 176.870 0.084 0.000 1.130 165 L CA 0.761 55.621 54.840 0.035 0.000 0.826 165 L CB -0.418 41.675 42.059 0.057 0.000 0.941 165 L HN 0.007 nan 8.230 nan 0.000 0.451 166 S N 0.060 115.790 115.700 0.051 0.000 2.546 166 S HA 0.292 4.761 4.470 -0.002 0.000 0.290 166 S C 1.397 176.013 174.600 0.026 0.000 1.262 166 S CA 0.579 58.821 58.200 0.070 0.000 1.083 166 S CB -0.257 62.949 63.200 0.010 0.000 0.859 166 S HN 0.707 nan 8.310 nan 0.000 0.495 167 G N 2.924 111.771 108.800 0.079 0.000 2.162 167 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.260 167 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.260 167 G C 0.543 175.233 174.900 -0.349 0.000 0.976 167 G CA 0.390 45.337 45.100 -0.255 0.000 0.655 167 G HN 0.802 nan 8.290 nan 0.000 0.533 168 V N -0.695 119.229 119.914 0.017 0.000 2.854 168 V HA 0.436 4.555 4.120 -0.002 0.000 0.236 168 V C 1.263 177.559 176.094 0.336 0.000 1.157 168 V CA 1.409 63.743 62.300 0.057 0.000 1.187 168 V CB 0.811 32.663 31.823 0.047 0.000 0.949 168 V HN 1.150 nan 8.190 nan 0.000 0.488 169 V N -2.410 117.757 119.914 0.421 0.000 2.789 169 V HA 0.683 4.801 4.120 -0.002 0.000 0.311 169 V C -3.150 173.126 176.094 0.304 0.000 1.073 169 V CA -2.873 59.648 62.300 0.368 0.000 0.921 169 V CB 1.607 33.554 31.823 0.208 0.000 1.009 169 V HN 0.131 nan 8.190 nan 0.000 0.426 170 P HA 0.247 nan 4.420 nan 0.000 0.265 170 P C -0.934 176.457 177.300 0.151 0.000 1.193 170 P CA 0.424 63.468 63.100 -0.093 0.000 0.765 170 P CB 0.192 31.773 31.700 -0.199 0.000 0.823 171 Q N 2.514 122.446 119.800 0.220 0.000 2.325 171 Q HA 0.571 4.910 4.340 -0.002 0.000 0.270 171 Q C -0.671 175.437 176.000 0.181 0.000 1.020 171 Q CA -0.451 55.506 55.803 0.257 0.000 0.785 171 Q CB 1.904 30.843 28.738 0.335 0.000 1.259 171 Q HN 0.411 nan 8.270 nan 0.000 0.452 172 I N 1.731 122.359 120.570 0.098 0.000 2.436 172 I HA 0.605 4.773 4.170 -0.002 0.000 0.289 172 I C -0.537 175.588 176.117 0.014 0.000 1.010 172 I CA -0.794 60.541 61.300 0.058 0.000 1.098 172 I CB 1.857 39.839 38.000 -0.028 0.000 1.266 172 I HN 0.574 nan 8.210 nan 0.000 0.434 173 A N 7.653 130.523 122.820 0.084 0.000 2.312 173 A HA 0.866 5.184 4.320 -0.002 0.000 0.326 173 A C -0.623 176.975 177.584 0.022 0.000 1.172 173 A CA -0.444 51.688 52.037 0.158 0.000 0.821 173 A CB 0.746 19.841 19.000 0.159 0.000 1.166 173 A HN 0.691 nan 8.150 nan 0.000 0.493 174 I N 3.765 124.329 120.570 -0.010 0.000 2.439 174 I HA 0.231 4.400 4.170 -0.002 0.000 0.283 174 I C -0.908 175.254 176.117 0.075 0.000 1.023 174 I CA -0.460 60.791 61.300 -0.082 0.000 1.100 174 I CB 1.524 39.275 38.000 -0.416 0.000 1.238 174 I HN 0.416 nan 8.210 nan 0.000 0.445 175 I N 5.562 126.149 120.570 0.029 0.000 2.301 175 I HA 0.310 4.479 4.170 -0.002 0.000 0.292 175 I C 0.978 177.109 176.117 0.022 0.000 1.046 175 I CA 0.052 61.352 61.300 -0.001 0.000 1.282 175 I CB 0.940 38.862 38.000 -0.129 0.000 1.409 175 I HN 0.648 nan 8.210 nan 0.000 0.484 176 A N 4.562 127.414 122.820 0.053 0.000 2.606 176 A HA 0.738 5.057 4.320 -0.002 0.000 0.290 176 A C 0.695 178.243 177.584 -0.061 0.000 1.174 176 A CA 0.210 52.268 52.037 0.036 0.000 0.958 176 A CB 0.231 19.310 19.000 0.131 0.000 1.194 176 A HN 0.854 nan 8.150 nan 0.000 0.526 177 G N -0.685 108.030 108.800 -0.142 0.000 2.435 177 G HA2 0.496 4.455 3.960 -0.002 0.000 0.296 177 G HA3 0.496 4.455 3.960 -0.002 0.000 0.296 177 G C -3.568 171.075 174.900 -0.429 0.000 1.240 177 G CA -0.657 44.264 45.100 -0.297 0.000 0.872 177 G HN -0.060 nan 8.290 nan 0.000 0.480 178 P HA 0.421 nan 4.420 nan 0.000 0.272 178 P C -0.497 176.593 177.300 -0.350 0.000 1.230 178 P CA -0.108 62.553 63.100 -0.732 0.000 0.788 178 P CB 1.319 32.736 31.700 -0.473 0.000 0.949 179 C N 2.956 122.035 119.300 -0.369 0.000 3.430 179 C HA 0.686 5.145 4.460 -0.002 0.000 0.268 179 C C -0.367 174.400 174.990 -0.371 0.000 1.101 179 C CA -0.189 58.672 59.018 -0.262 0.000 1.286 179 C CB -1.374 26.180 27.740 -0.310 0.000 1.795 179 C HN 0.625 nan 8.230 nan 0.000 0.569 180 A N 3.368 126.041 122.820 -0.245 0.000 2.274 180 A HA 0.861 5.179 4.320 -0.002 0.000 0.309 180 A C 0.842 178.394 177.584 -0.053 0.000 1.226 180 A CA 0.959 52.846 52.037 -0.250 0.000 0.853 180 A CB 0.177 19.201 19.000 0.040 0.000 1.146 180 A HN 2.542 nan 8.150 nan 0.000 0.518 181 G N 1.636 110.424 108.800 -0.020 0.000 2.587 181 G HA2 0.175 4.133 3.960 -0.002 0.000 0.212 181 G HA3 0.175 4.133 3.960 -0.002 0.000 0.212 181 G C 1.052 175.835 174.900 -0.194 0.000 1.327 181 G CA 0.134 45.224 45.100 -0.016 0.000 0.898 181 G HN 1.812 nan 8.290 nan 0.000 0.551 182 G N 0.036 108.715 108.800 -0.201 0.000 2.499 182 G HA2 0.216 4.175 3.960 -0.002 0.000 0.221 182 G HA3 0.216 4.175 3.960 -0.002 0.000 0.221 182 G C 2.127 176.901 174.900 -0.211 0.000 1.109 182 G CA 2.785 47.755 45.100 -0.216 0.000 0.749 182 G HN 2.075 nan 8.290 nan 0.000 0.568 183 A N 0.961 123.566 122.820 -0.357 0.000 1.997 183 A HA -0.094 4.225 4.320 -0.002 0.000 0.221 183 A C 2.642 180.224 177.584 -0.004 0.000 1.172 183 A CA 2.252 54.250 52.037 -0.064 0.000 0.645 183 A CB -0.579 18.513 19.000 0.154 0.000 0.813 183 A HN 0.339 nan 8.150 nan 0.000 0.454 184 S N -1.499 114.050 115.700 -0.251 0.000 2.442 184 S HA -0.152 4.317 4.470 -0.002 0.000 0.236 184 S C 1.507 175.902 174.600 -0.342 0.000 1.007 184 S CA 1.198 59.172 58.200 -0.377 0.000 0.965 184 S CB -0.600 62.322 63.200 -0.464 0.000 0.773 184 S HN 0.761 nan 8.310 nan 0.000 0.504 185 Y N 1.137 121.311 120.300 -0.210 0.000 2.421 185 Y HA -0.092 4.456 4.550 -0.002 0.000 0.292 185 Y C 2.860 178.611 175.900 -0.249 0.000 1.136 185 Y CA 0.660 58.523 58.100 -0.396 0.000 1.255 185 Y CB -0.165 37.754 38.460 -0.902 0.000 0.991 185 Y HN 0.304 nan 8.280 nan 0.000 0.552 186 S N 0.440 116.277 115.700 0.229 0.000 2.338 186 S HA -0.098 4.371 4.470 -0.002 0.000 0.218 186 S C -0.580 174.104 174.600 0.140 0.000 1.032 186 S CA 1.228 59.665 58.200 0.394 0.000 0.999 186 S CB -1.077 62.507 63.200 0.641 0.000 0.905 186 S HN 0.146 nan 8.310 nan 0.000 0.439 187 P HA -0.026 nan 4.420 nan 0.000 0.216 187 P C 1.438 178.689 177.300 -0.082 0.000 1.150 187 P CA 1.674 64.620 63.100 -0.257 0.000 0.843 187 P CB -0.255 31.098 31.700 -0.578 0.000 0.787 188 A N -1.028 121.744 122.820 -0.080 0.000 2.019 188 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 188 A C 2.006 179.594 177.584 0.007 0.000 1.164 188 A CA 1.366 53.387 52.037 -0.028 0.000 0.644 188 A CB -1.501 17.500 19.000 0.001 0.000 0.805 188 A HN 0.174 nan 8.150 nan 0.000 0.449 189 L N 0.155 121.399 121.223 0.035 0.000 2.558 189 L HA 0.048 4.387 4.340 -0.002 0.000 0.225 189 L C 1.566 178.489 176.870 0.089 0.000 1.128 189 L CA 0.468 55.339 54.840 0.053 0.000 0.868 189 L CB -0.402 41.704 42.059 0.078 0.000 1.006 189 L HN 0.526 nan 8.230 nan 0.000 0.454 190 T N -4.569 110.048 114.554 0.104 0.000 2.771 190 T HA 0.097 4.446 4.350 -0.002 0.000 0.290 190 T C 0.745 175.441 174.700 -0.007 0.000 1.005 190 T CA -0.552 61.623 62.100 0.125 0.000 0.944 190 T CB 1.063 70.037 68.868 0.176 0.000 1.147 190 T HN -0.059 nan 8.240 nan 0.000 0.534 191 D N -0.656 119.699 120.400 -0.075 0.000 2.216 191 D HA 0.187 4.826 4.640 -0.002 0.000 0.208 191 D C -0.182 175.422 176.300 -1.160 0.000 0.960 191 D CA 0.967 54.687 54.000 -0.465 0.000 0.861 191 D CB 0.088 40.690 40.800 -0.330 0.000 0.985 191 D HN 0.479 nan 8.370 nan 0.000 0.493 192 F N 0.080 119.835 119.950 -0.325 0.000 2.569 192 F HA 0.453 4.979 4.527 -0.002 0.000 0.312 192 F C -0.268 175.476 175.800 -0.095 0.000 1.109 192 F CA -0.904 56.804 58.000 -0.486 0.000 0.919 192 F CB 2.159 41.030 39.000 -0.215 0.000 1.211 192 F HN -0.380 nan 8.300 nan 0.000 0.446 193 I N 4.321 125.076 120.570 0.309 0.000 2.406 193 I HA 0.448 4.617 4.170 -0.002 0.000 0.290 193 I C -0.807 175.494 176.117 0.307 0.000 0.999 193 I CA -0.552 60.886 61.300 0.231 0.000 1.124 193 I CB 1.773 39.848 38.000 0.126 0.000 1.289 193 I HN 0.452 nan 8.210 nan 0.000 0.441 194 I N 6.784 127.466 120.570 0.186 0.000 2.362 194 I HA 0.414 4.583 4.170 -0.002 0.000 0.289 194 I C -0.336 175.833 176.117 0.088 0.000 0.994 194 I CA -0.303 61.108 61.300 0.185 0.000 1.158 194 I CB 1.637 39.668 38.000 0.051 0.000 1.315 194 I HN 0.532 nan 8.210 nan 0.000 0.451 195 M N 6.515 126.170 119.600 0.093 0.000 2.383 195 M HA 0.421 4.900 4.480 -0.002 0.000 0.325 195 M C -0.013 176.319 176.300 0.054 0.000 1.092 195 M CA -0.399 54.925 55.300 0.040 0.000 0.961 195 M CB 1.844 34.451 32.600 0.011 0.000 1.672 195 M HN 0.691 nan 8.290 nan 0.000 0.438 196 T N 0.724 115.301 114.554 0.038 0.000 2.902 196 T HA 0.399 4.747 4.350 -0.002 0.000 0.280 196 T C 0.599 175.319 174.700 0.034 0.000 0.992 196 T CA -0.718 61.406 62.100 0.040 0.000 1.015 196 T CB 1.071 69.959 68.868 0.034 0.000 1.044 196 T HN 0.803 nan 8.240 nan 0.000 0.520 197 K N 0.256 120.677 120.400 0.035 0.000 2.504 197 K HA 0.016 4.335 4.320 -0.002 0.000 0.195 197 K C 1.460 178.078 176.600 0.030 0.000 1.036 197 K CA 0.406 56.716 56.287 0.037 0.000 0.984 197 K CB 0.084 32.605 32.500 0.034 0.000 0.788 197 K HN 0.428 nan 8.250 nan 0.000 0.488 198 K N -0.055 120.352 120.400 0.012 0.000 2.379 198 K HA 0.155 4.474 4.320 -0.002 0.000 0.194 198 K C 0.744 177.324 176.600 -0.033 0.000 1.031 198 K CA 0.116 56.400 56.287 -0.005 0.000 1.037 198 K CB 0.414 32.900 32.500 -0.024 0.000 0.824 198 K HN 0.020 nan 8.250 nan 0.000 0.516 199 A N 2.507 125.306 122.820 -0.035 0.000 2.264 199 A HA 0.485 4.804 4.320 -0.002 0.000 0.304 199 A C -0.219 177.358 177.584 -0.012 0.000 1.100 199 A CA -0.532 51.442 52.037 -0.106 0.000 0.839 199 A CB 0.320 19.259 19.000 -0.101 0.000 1.121 199 A HN 0.467 nan 8.150 nan 0.000 0.496 200 H N -0.712 118.320 119.070 -0.064 0.000 2.996 200 H HA 0.729 5.284 4.556 -0.002 0.000 0.368 200 H C -1.440 173.769 175.328 -0.199 0.000 1.185 200 H CA -0.915 55.117 56.048 -0.027 0.000 1.160 200 H CB 1.554 31.350 29.762 0.057 0.000 1.820 200 H HN 0.767 nan 8.280 nan 0.000 0.547 201 M N 3.222 122.850 119.600 0.047 0.000 2.413 201 M HA 0.530 5.009 4.480 -0.002 0.000 0.287 201 M C -2.267 174.016 176.300 -0.028 0.000 1.186 201 M CA -0.635 54.497 55.300 -0.279 0.000 0.927 201 M CB 2.476 34.824 32.600 -0.420 0.000 1.715 201 M HN 0.647 nan 8.290 nan 0.000 0.478 202 F N 2.362 122.356 119.950 0.074 0.000 2.799 202 F HA 0.461 4.986 4.527 -0.002 0.000 0.316 202 F C -1.034 174.723 175.800 -0.072 0.000 1.155 202 F CA -1.138 56.885 58.000 0.039 0.000 0.916 202 F CB -0.015 39.009 39.000 0.040 0.000 1.294 202 F HN 0.372 nan 8.300 nan 0.000 0.447 203 I N 0.329 121.015 120.570 0.194 0.000 2.385 203 I HA 0.063 4.232 4.170 -0.002 0.000 0.244 203 I C 0.776 176.992 176.117 0.164 0.000 1.089 203 I CA 1.138 62.459 61.300 0.035 0.000 1.410 203 I CB -0.722 37.245 38.000 -0.055 0.000 1.117 203 I HN 0.642 nan 8.210 nan 0.000 0.429 204 T N 1.837 116.468 114.554 0.128 0.000 2.794 204 T HA 0.585 4.934 4.350 -0.002 0.000 0.280 204 T C 0.324 174.911 174.700 -0.189 0.000 0.987 204 T CA -0.505 61.611 62.100 0.026 0.000 0.993 204 T CB 1.890 70.747 68.868 -0.018 0.000 0.939 204 T HN 0.324 nan 8.240 nan 0.000 0.449 205 G N 2.794 111.408 108.800 -0.309 0.000 2.547 205 G HA2 0.401 4.359 3.960 -0.002 0.000 0.291 205 G HA3 0.401 4.359 3.960 -0.002 0.000 0.291 205 G C -1.672 172.895 174.900 -0.555 0.000 1.211 205 G CA -1.551 43.011 45.100 -0.896 0.000 0.950 205 G HN 0.379 nan 8.290 nan 0.000 0.504 206 P HA -0.124 nan 4.420 nan 0.000 0.215 206 P C 1.825 179.014 177.300 -0.186 0.000 1.153 206 P CA 1.335 64.249 63.100 -0.311 0.000 0.853 206 P CB 0.187 31.724 31.700 -0.272 0.000 0.788 207 Q N -0.733 118.976 119.800 -0.151 0.000 2.002 207 Q HA -0.130 4.209 4.340 -0.002 0.000 0.204 207 Q C 2.148 178.103 176.000 -0.075 0.000 0.988 207 Q CA 1.539 57.291 55.803 -0.085 0.000 0.843 207 Q CB -1.071 27.638 28.738 -0.049 0.000 0.908 207 Q HN 0.090 nan 8.270 nan 0.000 0.420 208 V N 1.118 120.985 119.914 -0.078 0.000 2.343 208 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 208 V C 2.186 178.239 176.094 -0.068 0.000 1.051 208 V CA 1.523 63.788 62.300 -0.057 0.000 1.036 208 V CB -0.489 31.309 31.823 -0.042 0.000 0.654 208 V HN 0.366 nan 8.190 nan 0.000 0.451 209 I N -0.141 120.368 120.570 -0.103 0.000 2.264 209 I HA -0.296 3.873 4.170 -0.002 0.000 0.248 209 I C 2.590 178.662 176.117 -0.075 0.000 1.111 209 I CA 1.910 63.153 61.300 -0.095 0.000 1.382 209 I CB -0.353 37.567 38.000 -0.134 0.000 1.060 209 I HN 0.326 nan 8.210 nan 0.000 0.418 210 K N 0.468 120.821 120.400 -0.079 0.000 2.001 210 K HA -0.197 4.121 4.320 -0.002 0.000 0.208 210 K C 2.365 178.938 176.600 -0.044 0.000 1.048 210 K CA 1.776 58.027 56.287 -0.060 0.000 0.932 210 K CB -0.135 32.329 32.500 -0.061 0.000 0.715 210 K HN 0.106 nan 8.250 nan 0.000 0.437 211 S N -0.109 115.566 115.700 -0.041 0.000 2.383 211 S HA -0.101 4.368 4.470 -0.002 0.000 0.229 211 S C 1.850 176.435 174.600 -0.025 0.000 1.030 211 S CA 1.477 59.660 58.200 -0.029 0.000 1.002 211 S CB -0.117 63.067 63.200 -0.025 0.000 0.829 211 S HN 0.229 nan 8.310 nan 0.000 0.467 212 V N 1.107 121.004 119.914 -0.028 0.000 2.426 212 V HA 0.020 4.139 4.120 -0.002 0.000 0.242 212 V C 2.679 178.759 176.094 -0.023 0.000 1.036 212 V CA 1.824 64.110 62.300 -0.023 0.000 1.044 212 V CB -0.569 31.241 31.823 -0.021 0.000 0.688 212 V HN 0.826 nan 8.190 nan 0.000 0.462 213 T N -3.132 111.404 114.554 -0.030 0.000 3.069 213 T HA 0.337 4.685 4.350 -0.002 0.000 0.252 213 T C 1.554 176.236 174.700 -0.029 0.000 1.053 213 T CA 1.014 63.097 62.100 -0.028 0.000 0.964 213 T CB 0.802 69.651 68.868 -0.033 0.000 1.005 213 T HN 0.878 nan 8.240 nan 0.000 0.532 214 G N 1.180 109.962 108.800 -0.031 0.000 2.212 214 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.266 214 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.266 214 G C -0.079 174.800 174.900 -0.035 0.000 0.978 214 G CA 0.117 45.199 45.100 -0.030 0.000 0.632 214 G HN 0.581 nan 8.290 nan 0.000 0.537 215 E N 1.184 121.359 120.200 -0.042 0.000 2.290 215 E HA 0.387 4.736 4.350 -0.002 0.000 0.277 215 E C -0.640 175.926 176.600 -0.057 0.000 1.035 215 E CA -0.251 56.120 56.400 -0.047 0.000 0.873 215 E CB 1.256 30.925 29.700 -0.052 0.000 1.029 215 E HN 0.293 nan 8.360 nan 0.000 0.419 216 D N 3.336 123.704 120.400 -0.053 0.000 2.472 216 D HA 0.231 4.869 4.640 -0.002 0.000 0.234 216 D C -0.909 175.354 176.300 -0.062 0.000 1.088 216 D CA -0.612 53.353 54.000 -0.057 0.000 0.882 216 D CB 0.262 41.035 40.800 -0.044 0.000 1.037 216 D HN 0.142 nan 8.370 nan 0.000 0.520 217 V N 0.984 120.849 119.914 -0.082 0.000 2.960 217 V HA 0.799 4.918 4.120 -0.002 0.000 0.315 217 V C 0.503 176.537 176.094 -0.099 0.000 1.087 217 V CA -0.813 61.437 62.300 -0.083 0.000 0.982 217 V CB 1.225 32.993 31.823 -0.091 0.000 1.039 217 V HN 0.463 nan 8.190 nan 0.000 0.437 218 T N -0.069 114.435 114.554 -0.083 0.000 2.874 218 T HA 0.640 4.988 4.350 -0.002 0.000 0.281 218 T C 1.344 175.975 174.700 -0.114 0.000 0.994 218 T CA 0.121 62.169 62.100 -0.087 0.000 1.015 218 T CB 1.358 70.194 68.868 -0.054 0.000 1.028 218 T HN 1.578 nan 8.240 nan 0.000 0.523 219 A N 0.580 123.317 122.820 -0.137 0.000 1.908 219 A HA -0.088 4.230 4.320 -0.002 0.000 0.218 219 A C 2.027 179.583 177.584 -0.046 0.000 1.181 219 A CA 2.084 54.021 52.037 -0.168 0.000 0.627 219 A CB -1.271 17.462 19.000 -0.444 0.000 0.818 219 A HN 0.989 nan 8.150 nan 0.000 0.445 220 D N -0.565 119.819 120.400 -0.026 0.000 2.117 220 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 220 D C 1.962 178.267 176.300 0.009 0.000 0.982 220 D CA 1.560 55.579 54.000 0.031 0.000 0.828 220 D CB -0.145 40.672 40.800 0.029 0.000 0.967 220 D HN 0.643 nan 8.370 nan 0.000 0.464 221 E N -0.467 119.720 120.200 -0.022 0.000 2.072 221 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 221 E C 2.008 178.575 176.600 -0.055 0.000 0.985 221 E CA 0.482 56.860 56.400 -0.037 0.000 0.801 221 E CB -0.060 29.613 29.700 -0.045 0.000 0.750 221 E HN 0.230 nan 8.360 nan 0.000 0.452 222 L N -0.127 121.061 121.223 -0.059 0.000 2.005 222 L HA 0.021 4.360 4.340 -0.002 0.000 0.207 222 L C 1.552 178.391 176.870 -0.053 0.000 1.072 222 L CA 2.108 56.906 54.840 -0.071 0.000 0.744 222 L CB -0.138 41.843 42.059 -0.131 0.000 0.895 222 L HN 0.112 nan 8.230 nan 0.000 0.433 223 G N -1.029 107.818 108.800 0.079 0.000 4.683 223 G HA2 0.449 4.408 3.960 -0.002 0.000 0.273 223 G HA3 0.449 4.408 3.960 -0.002 0.000 0.273 223 G C 0.284 175.307 174.900 0.206 0.000 1.065 223 G CA 0.114 45.259 45.100 0.076 0.000 0.837 223 G HN 0.591 nan 8.290 nan 0.000 0.526 224 G N -0.635 108.226 108.800 0.101 0.000 2.616 224 G HA2 0.488 4.447 3.960 -0.002 0.000 0.268 224 G HA3 0.488 4.447 3.960 -0.002 0.000 0.268 224 G C 1.319 176.318 174.900 0.165 0.000 1.213 224 G CA 0.332 45.519 45.100 0.146 0.000 0.926 224 G HN 0.513 nan 8.290 nan 0.000 0.523 225 A N -0.240 122.664 122.820 0.140 0.000 1.892 225 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 225 A C 2.158 179.797 177.584 0.093 0.000 1.188 225 A CA 2.406 54.519 52.037 0.126 0.000 0.631 225 A CB -0.595 18.454 19.000 0.082 0.000 0.822 225 A HN 0.725 nan 8.150 nan 0.000 0.447 226 E N 0.323 120.557 120.200 0.057 0.000 2.110 226 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 226 E C 1.945 178.551 176.600 0.011 0.000 0.988 226 E CA 1.732 58.152 56.400 0.033 0.000 0.804 226 E CB -0.511 29.203 29.700 0.023 0.000 0.745 226 E HN 0.477 nan 8.360 nan 0.000 0.458 227 A N 0.406 123.210 122.820 -0.028 0.000 1.877 227 A HA -0.207 4.112 4.320 -0.002 0.000 0.216 227 A C 2.140 179.637 177.584 -0.145 0.000 1.186 227 A CA 1.746 53.718 52.037 -0.109 0.000 0.620 227 A CB -0.957 17.928 19.000 -0.192 0.000 0.822 227 A HN 0.433 nan 8.150 nan 0.000 0.443 228 H N -1.794 117.262 119.070 -0.023 0.000 2.389 228 H HA -0.085 4.470 4.556 -0.002 0.000 0.299 228 H C 2.063 177.321 175.328 -0.117 0.000 1.081 228 H CA 1.993 57.998 56.048 -0.071 0.000 1.345 228 H CB -0.235 29.480 29.762 -0.077 0.000 1.393 228 H HN 0.564 nan 8.280 nan 0.000 0.520 229 M N 0.727 120.353 119.600 0.043 0.000 2.081 229 M HA 0.020 4.499 4.480 -0.002 0.000 0.261 229 M C 2.381 178.720 176.300 0.064 0.000 1.075 229 M CA 1.939 57.235 55.300 -0.006 0.000 1.133 229 M CB -0.382 32.232 32.600 0.023 0.000 1.330 229 M HN 0.110 nan 8.290 nan 0.000 0.414 230 A N -0.495 122.381 122.820 0.093 0.000 1.935 230 A HA 0.129 4.448 4.320 -0.002 0.000 0.214 230 A C 2.041 179.749 177.584 0.206 0.000 1.178 230 A CA 1.440 53.569 52.037 0.154 0.000 0.640 230 A CB -0.657 18.380 19.000 0.061 0.000 0.825 230 A HN 0.589 nan 8.150 nan 0.000 0.447 231 I N -1.526 119.108 120.570 0.107 0.000 2.834 231 I HA -0.054 4.115 4.170 -0.002 0.000 0.239 231 I C 2.507 178.689 176.117 0.108 0.000 1.073 231 I CA 0.943 62.298 61.300 0.091 0.000 1.459 231 I CB -0.528 37.473 38.000 0.003 0.000 1.288 231 I HN 0.120 nan 8.210 nan 0.000 0.455 232 S N 0.561 116.255 115.700 -0.009 0.000 2.399 232 S HA -0.065 4.404 4.470 -0.002 0.000 0.231 232 S C 1.675 176.162 174.600 -0.188 0.000 1.022 232 S CA 1.201 59.374 58.200 -0.045 0.000 0.983 232 S CB -0.472 62.714 63.200 -0.024 0.000 0.803 232 S HN 0.749 nan 8.310 nan 0.000 0.480 233 G N 1.234 109.733 108.800 -0.501 0.000 2.160 233 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.251 233 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.251 233 G C 0.459 174.958 174.900 -0.668 0.000 1.008 233 G CA 0.635 44.950 45.100 -1.308 0.000 0.724 233 G HN 0.598 nan 8.290 nan 0.000 0.514 234 N N -0.381 118.114 118.700 -0.342 0.000 2.376 234 N HA 0.225 4.963 4.740 -0.002 0.000 0.177 234 N C 1.314 176.653 175.510 -0.284 0.000 1.024 234 N CA 0.962 53.874 53.050 -0.229 0.000 0.893 234 N CB 0.174 38.611 38.487 -0.083 0.000 0.980 234 N HN 0.832 nan 8.380 nan 0.000 0.439 235 I N -2.810 117.581 120.570 -0.300 0.000 2.910 235 I HA 0.371 4.540 4.170 -0.002 0.000 0.310 235 I C -0.085 175.806 176.117 -0.377 0.000 1.043 235 I CA -0.760 60.410 61.300 -0.217 0.000 1.053 235 I CB 1.582 39.542 38.000 -0.066 0.000 1.242 235 I HN -0.140 nan 8.210 nan 0.000 0.452 236 H N 1.834 120.863 119.070 -0.068 0.000 2.729 236 H HA 0.467 5.021 4.556 -0.002 0.000 0.263 236 H C -1.057 173.859 175.328 -0.686 0.000 0.961 236 H CA 0.356 56.238 56.048 -0.276 0.000 1.217 236 H CB 0.404 30.138 29.762 -0.047 0.000 1.447 236 H HN 0.446 nan 8.280 nan 0.000 0.496 237 F N -0.459 119.580 119.950 0.148 0.000 2.628 237 F HA 0.449 4.975 4.527 -0.002 0.000 0.309 237 F C -0.916 174.917 175.800 0.055 0.000 1.108 237 F CA -1.224 56.828 58.000 0.086 0.000 0.971 237 F CB 1.787 40.830 39.000 0.072 0.000 1.279 237 F HN -0.353 nan 8.300 nan 0.000 0.441 238 V N 2.423 122.463 119.914 0.211 0.000 2.435 238 V HA 0.841 4.959 4.120 -0.002 0.000 0.290 238 V C -0.301 175.870 176.094 0.128 0.000 1.030 238 V CA -0.653 61.727 62.300 0.134 0.000 0.881 238 V CB 1.492 33.368 31.823 0.088 0.000 0.983 238 V HN 0.901 nan 8.190 nan 0.000 0.445 239 A N 3.302 126.179 122.820 0.096 0.000 2.330 239 A HA 0.656 4.975 4.320 -0.002 0.000 0.327 239 A C 0.832 178.447 177.584 0.052 0.000 1.155 239 A CA -0.466 51.613 52.037 0.070 0.000 0.803 239 A CB 1.034 20.070 19.000 0.059 0.000 1.208 239 A HN 0.777 nan 8.150 nan 0.000 0.477 240 E N 0.846 121.071 120.200 0.041 0.000 2.038 240 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 240 E C -0.006 176.611 176.600 0.027 0.000 1.000 240 E CA 2.107 58.526 56.400 0.031 0.000 0.803 240 E CB -0.015 29.698 29.700 0.023 0.000 0.750 240 E HN 0.916 nan 8.360 nan 0.000 0.448 241 D N -2.397 118.019 120.400 0.026 0.000 2.759 241 D HA 0.092 4.731 4.640 -0.002 0.000 0.321 241 D C 0.286 176.606 176.300 0.033 0.000 1.267 241 D CA -0.569 53.445 54.000 0.023 0.000 0.933 241 D CB -0.098 40.710 40.800 0.012 0.000 1.431 241 D HN -0.388 nan 8.370 nan 0.000 0.504 242 D N -0.400 120.019 120.400 0.032 0.000 2.149 242 D HA -0.129 4.510 4.640 -0.002 0.000 0.198 242 D C 1.067 177.395 176.300 0.046 0.000 0.990 242 D CA 1.183 55.214 54.000 0.052 0.000 0.839 242 D CB -0.116 40.692 40.800 0.013 0.000 0.948 242 D HN 0.367 nan 8.370 nan 0.000 0.460 243 D N 0.316 120.725 120.400 0.015 0.000 2.104 243 D HA -0.112 4.527 4.640 -0.002 0.000 0.194 243 D C 2.018 178.323 176.300 0.009 0.000 0.994 243 D CA 1.395 55.398 54.000 0.004 0.000 0.830 243 D CB -0.245 40.548 40.800 -0.010 0.000 0.959 243 D HN 0.164 nan 8.370 nan 0.000 0.452 244 A N 0.944 123.771 122.820 0.011 0.000 1.898 244 A HA 0.012 4.330 4.320 -0.002 0.000 0.216 244 A C 2.313 179.899 177.584 0.002 0.000 1.181 244 A CA 2.036 54.076 52.037 0.006 0.000 0.620 244 A CB -0.637 18.371 19.000 0.014 0.000 0.819 244 A HN 0.228 nan 8.150 nan 0.000 0.442 245 A N 0.007 122.843 122.820 0.026 0.000 1.908 245 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 245 A C 1.888 179.471 177.584 -0.001 0.000 1.181 245 A CA 1.820 53.869 52.037 0.020 0.000 0.627 245 A CB -0.553 18.494 19.000 0.077 0.000 0.818 245 A HN 0.618 nan 8.150 nan 0.000 0.445 246 E N -0.167 120.067 120.200 0.057 0.000 2.110 246 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 246 E C 1.934 178.520 176.600 -0.023 0.000 0.988 246 E CA 1.133 57.566 56.400 0.057 0.000 0.804 246 E CB -0.267 29.489 29.700 0.093 0.000 0.745 246 E HN 0.634 nan 8.360 nan 0.000 0.458 247 L N 0.446 121.649 121.223 -0.034 0.000 2.056 247 L HA -0.173 4.166 4.340 -0.002 0.000 0.207 247 L C 2.400 179.210 176.870 -0.100 0.000 1.078 247 L CA 0.922 55.728 54.840 -0.057 0.000 0.749 247 L CB -0.352 41.681 42.059 -0.043 0.000 0.901 247 L HN 0.176 nan 8.230 nan 0.000 0.433 248 I N -0.023 120.469 120.570 -0.130 0.000 2.179 248 I HA -0.305 3.864 4.170 -0.002 0.000 0.242 248 I C 2.845 178.773 176.117 -0.315 0.000 1.088 248 I CA 1.233 62.384 61.300 -0.248 0.000 1.357 248 I CB -0.472 37.350 38.000 -0.298 0.000 1.051 248 I HN 0.205 nan 8.210 nan 0.000 0.409 249 A N 0.833 123.502 122.820 -0.252 0.000 1.917 249 A HA -0.272 4.046 4.320 -0.002 0.000 0.219 249 A C 2.315 179.781 177.584 -0.197 0.000 1.182 249 A CA 1.965 53.855 52.037 -0.245 0.000 0.633 249 A CB -0.534 18.342 19.000 -0.207 0.000 0.819 249 A HN 0.358 nan 8.150 nan 0.000 0.448 250 K N -0.762 119.550 120.400 -0.145 0.000 2.057 250 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 250 K C 2.220 178.736 176.600 -0.140 0.000 1.050 250 K CA 1.556 57.770 56.287 -0.122 0.000 0.935 250 K CB -0.123 32.322 32.500 -0.091 0.000 0.715 250 K HN 0.346 nan 8.250 nan 0.000 0.439 251 K N 1.627 121.945 120.400 -0.137 0.000 2.026 251 K HA -0.145 4.174 4.320 -0.002 0.000 0.208 251 K C 1.958 178.527 176.600 -0.051 0.000 1.048 251 K CA 0.996 57.221 56.287 -0.103 0.000 0.929 251 K CB -0.496 31.976 32.500 -0.046 0.000 0.713 251 K HN 0.027 nan 8.250 nan 0.000 0.439 252 L N 0.592 121.731 121.223 -0.140 0.000 1.989 252 L HA -0.099 4.239 4.340 -0.002 0.000 0.211 252 L C 2.109 178.879 176.870 -0.165 0.000 1.071 252 L CA 1.768 56.498 54.840 -0.183 0.000 0.749 252 L CB -1.021 40.748 42.059 -0.483 0.000 0.890 252 L HN 0.341 nan 8.230 nan 0.000 0.431 253 L N -0.139 120.972 121.223 -0.186 0.000 2.129 253 L HA -0.218 4.121 4.340 -0.002 0.000 0.212 253 L C 2.768 179.553 176.870 -0.140 0.000 1.087 253 L CA 2.066 56.816 54.840 -0.150 0.000 0.757 253 L CB -0.829 41.157 42.059 -0.122 0.000 0.896 253 L HN 0.677 nan 8.230 nan 0.000 0.434 254 S N -1.453 114.133 115.700 -0.190 0.000 2.440 254 S HA -0.210 4.259 4.470 -0.002 0.000 0.238 254 S C 1.750 176.157 174.600 -0.322 0.000 1.010 254 S CA 1.393 59.428 58.200 -0.274 0.000 0.972 254 S CB -1.078 61.889 63.200 -0.388 0.000 0.774 254 S HN 0.480 nan 8.310 nan 0.000 0.501 255 F N 1.466 121.305 119.950 -0.185 0.000 2.743 255 F HA 0.448 4.974 4.527 -0.002 0.000 0.297 255 F C 0.782 176.467 175.800 -0.193 0.000 1.131 255 F CA -0.246 57.633 58.000 -0.203 0.000 1.426 255 F CB -0.013 38.732 39.000 -0.424 0.000 1.116 255 F HN 0.092 nan 8.300 nan 0.000 0.583 256 L N 1.716 122.917 121.223 -0.036 0.000 2.334 256 L HA 0.424 4.762 4.340 -0.002 0.000 0.275 256 L C -2.182 174.686 176.870 -0.004 0.000 1.036 256 L CA -2.266 52.555 54.840 -0.032 0.000 0.807 256 L CB 0.904 42.908 42.059 -0.092 0.000 1.231 256 L HN -0.292 nan 8.230 nan 0.000 0.438 257 P HA 0.106 nan 4.420 nan 0.000 0.276 257 P C -0.378 176.945 177.300 0.038 0.000 1.261 257 P CA -0.469 62.674 63.100 0.073 0.000 0.800 257 P CB 1.033 32.824 31.700 0.151 0.000 1.066 258 Q N 0.303 120.143 119.800 0.066 0.000 2.167 258 Q HA -0.075 4.263 4.340 -0.002 0.000 0.202 258 Q C 0.624 176.692 176.000 0.113 0.000 0.970 258 Q CA 1.697 57.543 55.803 0.070 0.000 0.855 258 Q CB -0.319 28.464 28.738 0.076 0.000 0.911 258 Q HN 0.702 nan 8.270 nan 0.000 0.438 259 N N -1.860 116.946 118.700 0.176 0.000 3.106 259 N HA -0.017 4.722 4.740 -0.002 0.000 0.253 259 N C -0.253 175.460 175.510 0.339 0.000 1.506 259 N CA -0.337 52.885 53.050 0.286 0.000 0.876 259 N CB -0.313 38.280 38.487 0.176 0.000 1.452 259 N HN -0.206 nan 8.380 nan 0.000 0.542 260 N N -1.856 116.991 118.700 0.245 0.000 2.571 260 N HA -0.096 4.643 4.740 -0.002 0.000 0.189 260 N C 0.579 176.094 175.510 0.008 0.000 1.154 260 N CA 1.239 54.292 53.050 0.004 0.000 0.907 260 N CB -0.660 37.653 38.487 -0.290 0.000 0.977 260 N HN 0.764 nan 8.380 nan 0.000 0.449 261 T N -4.068 110.518 114.554 0.053 0.000 3.081 261 T HA 0.159 4.508 4.350 -0.002 0.000 0.250 261 T C 0.099 174.829 174.700 0.050 0.000 1.100 261 T CA -0.209 61.912 62.100 0.034 0.000 1.038 261 T CB -0.060 68.828 68.868 0.033 0.000 0.962 261 T HN 0.324 nan 8.240 nan 0.000 0.516 262 E N 0.413 120.661 120.200 0.081 0.000 2.359 262 E HA 0.555 4.904 4.350 -0.002 0.000 0.266 262 E C -1.122 175.545 176.600 0.111 0.000 0.920 262 E CA -1.010 55.440 56.400 0.084 0.000 0.788 262 E CB 1.855 31.604 29.700 0.082 0.000 1.279 262 E HN 0.332 nan 8.360 nan 0.000 0.438 263 E N 0.633 120.900 120.200 0.113 0.000 2.242 263 E HA 0.494 4.843 4.350 -0.002 0.000 0.275 263 E C -0.870 175.830 176.600 0.166 0.000 1.002 263 E CA -0.674 55.818 56.400 0.153 0.000 0.841 263 E CB 1.113 30.919 29.700 0.177 0.000 1.109 263 E HN 0.577 nan 8.360 nan 0.000 0.394 264 A N 2.738 125.670 122.820 0.188 0.000 2.520 264 A HA 0.118 4.437 4.320 -0.002 0.000 0.235 264 A C 0.005 177.724 177.584 0.224 0.000 1.065 264 A CA -0.026 52.113 52.037 0.170 0.000 0.764 264 A CB 0.222 19.316 19.000 0.157 0.000 1.002 264 A HN 0.628 nan 8.150 nan 0.000 0.502 265 S N 1.380 117.175 115.700 0.159 0.000 2.549 265 S HA 0.337 4.806 4.470 -0.002 0.000 0.283 265 S C -0.007 174.785 174.600 0.320 0.000 1.320 265 S CA -0.176 58.124 58.200 0.168 0.000 1.058 265 S CB -0.120 63.127 63.200 0.079 0.000 0.882 265 S HN 0.375 nan 8.310 nan 0.000 0.498 266 F N 1.872 121.848 119.950 0.043 0.000 2.553 266 F HA 0.268 4.793 4.527 -0.002 0.000 0.356 266 F C 0.551 176.373 175.800 0.037 0.000 1.142 266 F CA -0.956 57.077 58.000 0.055 0.000 1.322 266 F CB 0.019 39.058 39.000 0.065 0.000 1.126 266 F HN 0.125 nan 8.300 nan 0.000 0.599 267 V N 2.650 122.684 119.914 0.200 0.000 2.577 267 V HA 0.238 4.357 4.120 -0.002 0.000 0.303 267 V C -0.125 176.058 176.094 0.148 0.000 1.042 267 V CA -1.537 60.828 62.300 0.108 0.000 0.872 267 V CB 1.600 33.418 31.823 -0.008 0.000 0.998 267 V HN 0.777 nan 8.190 nan 0.000 0.423 268 N N 4.151 122.938 118.700 0.145 0.000 2.691 268 N HA -0.131 4.607 4.740 -0.002 0.000 0.277 268 N C -2.168 173.587 175.510 0.408 0.000 1.029 268 N CA 0.339 53.516 53.050 0.211 0.000 0.798 268 N CB -0.146 38.393 38.487 0.087 0.000 0.922 268 N HN 0.501 nan 8.380 nan 0.000 0.562 269 P HA 0.096 nan 4.420 nan 0.000 0.271 269 P C -0.686 176.753 177.300 0.232 0.000 1.216 269 P CA -0.112 63.127 63.100 0.232 0.000 0.776 269 P CB 0.716 32.530 31.700 0.190 0.000 0.881 270 N N 2.877 121.549 118.700 -0.047 0.000 2.511 270 N HA 0.118 4.857 4.740 -0.002 0.000 0.249 270 N C 0.113 175.511 175.510 -0.186 0.000 0.971 270 N CA -0.308 52.550 53.050 -0.320 0.000 0.938 270 N CB -0.223 37.573 38.487 -1.151 0.000 1.131 270 N HN 0.251 nan 8.380 nan 0.000 0.505 271 N N 1.512 120.173 118.700 -0.065 0.000 2.398 271 N HA -0.063 4.676 4.740 -0.002 0.000 0.188 271 N C -0.671 174.808 175.510 -0.052 0.000 1.122 271 N CA -0.133 52.898 53.050 -0.032 0.000 0.866 271 N CB 0.299 38.801 38.487 0.025 0.000 0.970 271 N HN 0.561 nan 8.380 nan 0.000 0.462 272 D N 0.858 121.201 120.400 -0.096 0.000 2.343 272 D HA 0.048 4.687 4.640 -0.002 0.000 0.255 272 D C 0.461 176.708 176.300 -0.089 0.000 1.187 272 D CA -0.330 53.622 54.000 -0.079 0.000 0.875 272 D CB 0.968 41.716 40.800 -0.087 0.000 1.136 272 D HN -0.014 nan 8.370 nan 0.000 0.469 273 V N 1.667 121.547 119.914 -0.057 0.000 2.991 273 V HA 0.308 4.427 4.120 -0.002 0.000 0.355 273 V C 0.315 176.382 176.094 -0.045 0.000 1.384 273 V CA -0.121 62.147 62.300 -0.054 0.000 1.171 273 V CB -0.691 31.108 31.823 -0.040 0.000 1.190 273 V HN 0.492 nan 8.190 nan 0.000 0.540 274 S N 0.796 116.470 115.700 -0.043 0.000 2.584 274 S HA 0.518 4.987 4.470 -0.002 0.000 0.270 274 S C -2.137 172.438 174.600 -0.043 0.000 1.346 274 S CA -0.607 57.571 58.200 -0.037 0.000 1.018 274 S CB 0.071 63.254 63.200 -0.029 0.000 0.899 274 S HN 0.437 nan 8.310 nan 0.000 0.542 275 P HA 0.182 nan 4.420 nan 0.000 0.266 275 P C -0.652 176.618 177.300 -0.050 0.000 1.193 275 P CA 0.019 63.085 63.100 -0.056 0.000 0.770 275 P CB 0.213 31.877 31.700 -0.059 0.000 0.836 276 N N 1.158 119.824 118.700 -0.057 0.000 2.609 276 N HA 0.056 4.795 4.740 -0.002 0.000 0.268 276 N C 0.729 176.200 175.510 -0.065 0.000 1.106 276 N CA -0.164 52.859 53.050 -0.045 0.000 0.823 276 N CB 0.622 39.092 38.487 -0.027 0.000 1.263 276 N HN 0.307 nan 8.380 nan 0.000 0.533 277 T N -0.228 114.287 114.554 -0.066 0.000 2.946 277 T HA -0.114 4.235 4.350 -0.002 0.000 0.271 277 T C 1.085 175.738 174.700 -0.079 0.000 1.104 277 T CA 1.148 63.198 62.100 -0.085 0.000 1.114 277 T CB -0.078 68.749 68.868 -0.067 0.000 0.867 277 T HN 0.509 nan 8.240 nan 0.000 0.513 278 E N 0.989 121.160 120.200 -0.047 0.000 2.171 278 E HA -0.087 4.261 4.350 -0.002 0.000 0.197 278 E C 2.074 178.652 176.600 -0.036 0.000 0.997 278 E CA 1.194 57.577 56.400 -0.029 0.000 0.810 278 E CB -0.445 29.255 29.700 -0.001 0.000 0.738 278 E HN 0.529 nan 8.360 nan 0.000 0.467 279 L N 0.462 121.654 121.223 -0.052 0.000 2.191 279 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 279 L C 2.426 179.182 176.870 -0.190 0.000 1.103 279 L CA 1.017 55.831 54.840 -0.044 0.000 0.769 279 L CB -0.206 41.827 42.059 -0.044 0.000 0.908 279 L HN 0.039 nan 8.230 nan 0.000 0.438 280 R N -0.284 120.064 120.500 -0.253 0.000 2.148 280 R HA -0.122 4.217 4.340 -0.002 0.000 0.227 280 R C 1.137 177.350 176.300 -0.145 0.000 1.103 280 R CA 1.128 57.055 56.100 -0.287 0.000 0.983 280 R CB -0.165 30.002 30.300 -0.223 0.000 0.874 280 R HN 0.397 nan 8.270 nan 0.000 0.451 281 D N -0.128 120.221 120.400 -0.085 0.000 2.360 281 D HA 0.053 4.692 4.640 -0.002 0.000 0.210 281 D C 1.626 177.902 176.300 -0.040 0.000 1.047 281 D CA 0.435 54.406 54.000 -0.049 0.000 0.854 281 D CB 0.317 41.096 40.800 -0.034 0.000 0.936 281 D HN 0.236 nan 8.370 nan 0.000 0.514 282 I N 0.483 121.029 120.570 -0.039 0.000 2.406 282 I HA -0.100 4.069 4.170 -0.002 0.000 0.249 282 I C 0.721 176.658 176.117 -0.300 0.000 1.122 282 I CA 0.607 61.853 61.300 -0.091 0.000 1.431 282 I CB 0.253 38.224 38.000 -0.047 0.000 1.087 282 I HN -0.245 nan 8.210 nan 0.000 0.424 283 V N 3.429 123.172 119.914 -0.285 0.000 2.353 283 V HA 0.207 4.326 4.120 -0.002 0.000 0.264 283 V C -2.174 173.843 176.094 -0.128 0.000 1.049 283 V CA -1.505 60.519 62.300 -0.460 0.000 0.896 283 V CB 0.092 31.781 31.823 -0.223 0.000 1.025 283 V HN 0.045 nan 8.190 nan 0.000 0.475 284 P HA 0.128 nan 4.420 nan 0.000 0.264 284 P C 1.060 178.384 177.300 0.040 0.000 1.193 284 P CA -0.165 62.947 63.100 0.020 0.000 0.763 284 P CB 0.586 32.326 31.700 0.066 0.000 0.810 285 I N 1.160 121.750 120.570 0.035 0.000 2.567 285 I HA -0.142 4.027 4.170 -0.002 0.000 0.257 285 I C 0.838 176.984 176.117 0.048 0.000 1.184 285 I CA 1.421 62.747 61.300 0.044 0.000 1.451 285 I CB -0.914 37.106 38.000 0.033 0.000 1.089 285 I HN 0.414 nan 8.210 nan 0.000 0.441 286 D N 0.942 121.368 120.400 0.044 0.000 2.365 286 D HA 0.176 4.815 4.640 -0.002 0.000 0.237 286 D C 1.529 177.858 176.300 0.048 0.000 1.190 286 D CA 0.057 54.082 54.000 0.042 0.000 0.867 286 D CB 0.999 41.819 40.800 0.033 0.000 1.050 286 D HN 0.178 nan 8.370 nan 0.000 0.491 287 G N 3.838 112.664 108.800 0.043 0.000 2.499 287 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.221 287 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.221 287 G C 1.258 176.166 174.900 0.014 0.000 1.109 287 G CA 0.565 45.684 45.100 0.031 0.000 0.749 287 G HN 0.529 nan 8.290 nan 0.000 0.568 288 K N -0.138 120.270 120.400 0.015 0.000 2.366 288 K HA 0.058 4.377 4.320 -0.002 0.000 0.198 288 K C 0.343 176.949 176.600 0.010 0.000 1.044 288 K CA 0.419 56.708 56.287 0.003 0.000 0.973 288 K CB 0.192 32.694 32.500 0.004 0.000 0.767 288 K HN 0.094 nan 8.250 nan 0.000 0.475 289 K N 1.357 121.778 120.400 0.035 0.000 2.183 289 K HA 0.248 4.567 4.320 -0.002 0.000 0.274 289 K C 0.376 177.029 176.600 0.089 0.000 1.009 289 K CA -0.283 56.035 56.287 0.052 0.000 0.888 289 K CB 1.714 34.252 32.500 0.063 0.000 1.078 289 K HN 0.056 nan 8.250 nan 0.000 0.459 290 G N 1.451 110.284 108.800 0.054 0.000 2.531 290 G HA2 0.617 4.576 3.960 -0.002 0.000 0.281 290 G HA3 0.617 4.576 3.960 -0.002 0.000 0.281 290 G C -0.887 174.104 174.900 0.151 0.000 1.382 290 G CA -0.294 44.812 45.100 0.010 0.000 1.045 290 G HN 0.626 nan 8.290 nan 0.000 0.533 291 Y N -3.417 116.869 120.300 -0.023 0.000 2.814 291 Y HA 0.511 5.060 4.550 -0.002 0.000 0.348 291 Y C -1.748 174.138 175.900 -0.024 0.000 1.245 291 Y CA -1.461 56.631 58.100 -0.013 0.000 1.086 291 Y CB 1.075 39.535 38.460 -0.000 0.000 1.373 291 Y HN 0.442 nan 8.280 nan 0.000 0.451 292 D N 1.174 121.664 120.400 0.150 0.000 2.359 292 D HA 0.170 4.808 4.640 -0.002 0.000 0.230 292 D C 0.583 176.983 176.300 0.166 0.000 1.118 292 D CA -0.034 53.991 54.000 0.042 0.000 0.844 292 D CB 2.170 43.006 40.800 0.060 0.000 1.059 292 D HN 0.650 nan 8.370 nan 0.000 0.493 293 V N 5.510 125.434 119.914 0.017 0.000 2.688 293 V HA -0.195 3.924 4.120 -0.002 0.000 0.256 293 V C 2.095 178.206 176.094 0.029 0.000 1.084 293 V CA 1.671 64.051 62.300 0.132 0.000 1.103 293 V CB -0.287 31.517 31.823 -0.031 0.000 0.688 293 V HN 0.499 nan 8.190 nan 0.000 0.480 294 R N -0.234 120.242 120.500 -0.040 0.000 2.237 294 R HA -0.099 4.239 4.340 -0.002 0.000 0.219 294 R C 1.754 178.042 176.300 -0.019 0.000 1.080 294 R CA 1.389 57.407 56.100 -0.136 0.000 0.995 294 R CB -0.236 29.989 30.300 -0.126 0.000 0.875 294 R HN 0.560 nan 8.270 nan 0.000 0.462 295 D N -0.231 120.212 120.400 0.071 0.000 2.234 295 D HA -0.073 4.565 4.640 -0.002 0.000 0.205 295 D C 1.813 178.164 176.300 0.085 0.000 0.962 295 D CA 0.821 54.880 54.000 0.099 0.000 0.855 295 D CB 0.168 41.035 40.800 0.111 0.000 0.951 295 D HN 0.021 nan 8.370 nan 0.000 0.500 296 V N 1.244 121.203 119.914 0.075 0.000 2.323 296 V HA -0.168 3.951 4.120 -0.002 0.000 0.244 296 V C 2.562 178.685 176.094 0.048 0.000 1.041 296 V CA 0.879 63.225 62.300 0.077 0.000 1.025 296 V CB -0.292 31.553 31.823 0.038 0.000 0.656 296 V HN 0.139 nan 8.190 nan 0.000 0.451 297 I N 0.887 121.445 120.570 -0.021 0.000 2.118 297 I HA -0.323 3.845 4.170 -0.002 0.000 0.241 297 I C 2.731 178.863 176.117 0.025 0.000 1.070 297 I CA 1.788 63.052 61.300 -0.060 0.000 1.327 297 I CB -0.678 37.166 38.000 -0.260 0.000 1.034 297 I HN 0.312 nan 8.210 nan 0.000 0.405 298 A N 0.416 123.279 122.820 0.071 0.000 1.986 298 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 298 A C 2.141 179.803 177.584 0.130 0.000 1.171 298 A CA 1.689 53.836 52.037 0.183 0.000 0.640 298 A CB -0.321 18.811 19.000 0.221 0.000 0.811 298 A HN 0.280 nan 8.150 nan 0.000 0.451 299 K N -0.861 119.596 120.400 0.094 0.000 2.400 299 K HA 0.293 4.611 4.320 -0.002 0.000 0.194 299 K C 1.434 178.065 176.600 0.053 0.000 1.033 299 K CA 0.395 56.724 56.287 0.070 0.000 1.021 299 K CB -0.054 32.486 32.500 0.068 0.000 0.808 299 K HN 0.613 nan 8.250 nan 0.000 0.505 300 I N 0.919 121.526 120.570 0.061 0.000 2.927 300 I HA -0.064 4.104 4.170 -0.002 0.000 0.268 300 I C 0.866 177.000 176.117 0.028 0.000 1.153 300 I CA 0.093 61.422 61.300 0.048 0.000 1.459 300 I CB 0.432 38.468 38.000 0.061 0.000 1.149 300 I HN -0.194 nan 8.210 nan 0.000 0.443 301 V N -1.073 118.874 119.914 0.055 0.000 2.785 301 V HA 0.285 4.404 4.120 -0.002 0.000 0.300 301 V C -0.370 175.725 176.094 0.002 0.000 1.062 301 V CA -1.013 61.323 62.300 0.060 0.000 1.029 301 V CB 0.694 32.604 31.823 0.144 0.000 1.024 301 V HN 0.022 nan 8.190 nan 0.000 0.477 302 D N 3.278 123.635 120.400 -0.070 0.000 2.586 302 D HA 0.029 4.668 4.640 -0.002 0.000 0.234 302 D C 0.400 176.607 176.300 -0.155 0.000 1.132 302 D CA 1.207 55.000 54.000 -0.345 0.000 0.860 302 D CB -0.325 40.275 40.800 -0.334 0.000 1.159 302 D HN 0.892 nan 8.370 nan 0.000 0.490 303 W N 1.232 122.578 121.300 0.076 0.000 4.310 303 W HA -0.264 4.395 4.660 -0.002 0.000 0.320 303 W C 1.564 178.135 176.519 0.087 0.000 1.168 303 W CA 0.028 57.415 57.345 0.069 0.000 0.757 303 W CB -2.092 27.401 29.460 0.055 0.000 2.221 303 W HN 0.769 nan 8.180 nan 0.000 1.517 304 G N 0.033 108.970 108.800 0.227 0.000 2.180 304 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.263 304 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.263 304 G C -0.055 175.020 174.900 0.291 0.000 0.989 304 G CA 0.360 45.604 45.100 0.241 0.000 0.692 304 G HN 0.548 nan 8.290 nan 0.000 0.526 305 D N -0.033 120.552 120.400 0.309 0.000 2.264 305 D HA 0.603 5.241 4.640 -0.002 0.000 0.250 305 D C 0.135 176.658 176.300 0.373 0.000 1.113 305 D CA -0.396 53.761 54.000 0.262 0.000 0.871 305 D CB 0.239 41.211 40.800 0.286 0.000 1.167 305 D HN 0.601 nan 8.370 nan 0.000 0.447 306 Y N 1.579 122.015 120.300 0.227 0.000 2.552 306 Y HA 0.503 5.052 4.550 -0.002 0.000 0.337 306 Y C -2.123 173.884 175.900 0.178 0.000 1.094 306 Y CA -1.571 56.642 58.100 0.189 0.000 1.028 306 Y CB 0.754 39.273 38.460 0.099 0.000 1.321 306 Y HN 0.264 nan 8.280 nan 0.000 0.456 307 L N 3.042 124.435 121.223 0.285 0.000 2.295 307 L HA 0.497 4.836 4.340 -0.002 0.000 0.281 307 L C -0.371 176.675 176.870 0.294 0.000 1.018 307 L CA -0.435 54.565 54.840 0.266 0.000 0.841 307 L CB 1.252 43.495 42.059 0.305 0.000 1.218 307 L HN 0.855 nan 8.230 nan 0.000 0.424 308 E N 3.330 123.723 120.200 0.321 0.000 2.316 308 E HA 0.344 4.693 4.350 -0.002 0.000 0.275 308 E C -1.127 175.477 176.600 0.005 0.000 1.029 308 E CA -0.440 56.052 56.400 0.152 0.000 0.871 308 E CB 1.042 30.850 29.700 0.181 0.000 1.022 308 E HN 0.545 nan 8.360 nan 0.000 0.418 309 V N 5.691 125.467 119.914 -0.231 0.000 2.472 309 V HA 0.139 4.258 4.120 -0.002 0.000 0.290 309 V C 0.212 176.093 176.094 -0.355 0.000 1.037 309 V CA -0.531 61.519 62.300 -0.417 0.000 0.908 309 V CB 1.382 33.056 31.823 -0.249 0.000 0.985 309 V HN 0.889 nan 8.190 nan 0.000 0.454 310 K N 2.253 122.408 120.400 -0.409 0.000 3.148 310 K HA -0.265 4.053 4.320 -0.002 0.000 0.267 310 K C 1.369 177.894 176.600 -0.125 0.000 0.996 310 K CA 0.497 56.650 56.287 -0.223 0.000 0.737 310 K CB -1.211 31.211 32.500 -0.130 0.000 1.308 310 K HN 0.948 nan 8.250 nan 0.000 0.470 311 A N -0.030 122.712 122.820 -0.130 0.000 1.978 311 A HA -0.098 4.221 4.320 -0.002 0.000 0.220 311 A C 1.970 179.540 177.584 -0.022 0.000 1.170 311 A CA 1.948 53.954 52.037 -0.053 0.000 0.636 311 A CB -0.069 18.932 19.000 0.001 0.000 0.810 311 A HN 0.606 nan 8.150 nan 0.000 0.448 312 G N -3.113 105.685 108.800 -0.003 0.000 3.434 312 G HA2 0.378 4.336 3.960 -0.002 0.000 0.258 312 G HA3 0.378 4.336 3.960 -0.002 0.000 0.258 312 G C -0.206 174.737 174.900 0.071 0.000 1.128 312 G CA -0.057 45.056 45.100 0.022 0.000 0.792 312 G HN 0.355 nan 8.290 nan 0.000 0.539 313 Y N 0.584 120.828 120.300 -0.093 0.000 2.409 313 Y HA 0.489 5.038 4.550 -0.002 0.000 0.343 313 Y C 0.351 176.197 175.900 -0.091 0.000 0.973 313 Y CA -1.185 56.861 58.100 -0.091 0.000 1.064 313 Y CB 2.014 40.406 38.460 -0.112 0.000 1.207 313 Y HN 0.372 nan 8.280 nan 0.000 0.452 314 A N 3.285 125.679 122.820 -0.710 0.000 2.261 314 A HA -0.260 4.058 4.320 -0.002 0.000 0.282 314 A C 1.133 178.561 177.584 -0.260 0.000 1.403 314 A CA 1.368 53.086 52.037 -0.532 0.000 0.753 314 A CB -2.274 16.367 19.000 -0.597 0.000 1.125 314 A HN 1.260 nan 8.150 nan 0.000 0.358 315 T N -0.924 113.513 114.554 -0.196 0.000 3.155 315 T HA -0.119 4.230 4.350 -0.002 0.000 0.264 315 T C 1.308 175.920 174.700 -0.145 0.000 1.160 315 T CA 0.984 63.000 62.100 -0.140 0.000 1.075 315 T CB -0.542 68.262 68.868 -0.106 0.000 0.921 315 T HN 0.926 nan 8.240 nan 0.000 0.533 316 N N 1.005 119.609 118.700 -0.160 0.000 2.515 316 N HA 0.065 4.803 4.740 -0.002 0.000 0.185 316 N C 0.295 175.714 175.510 -0.151 0.000 1.109 316 N CA 0.073 53.030 53.050 -0.154 0.000 0.903 316 N CB 0.003 38.402 38.487 -0.148 0.000 0.969 316 N HN 0.497 nan 8.380 nan 0.000 0.450 317 L N 0.332 121.468 121.223 -0.145 0.000 2.436 317 L HA 0.469 4.808 4.340 -0.002 0.000 0.268 317 L C -1.437 175.344 176.870 -0.148 0.000 0.974 317 L CA -0.742 54.019 54.840 -0.131 0.000 0.826 317 L CB 2.436 44.437 42.059 -0.097 0.000 1.291 317 L HN -0.282 nan 8.230 nan 0.000 0.406 318 V N 2.872 122.687 119.914 -0.165 0.000 2.427 318 V HA 0.640 4.758 4.120 -0.002 0.000 0.286 318 V C -0.040 175.880 176.094 -0.290 0.000 1.034 318 V CA -0.237 61.939 62.300 -0.208 0.000 0.893 318 V CB 1.825 33.525 31.823 -0.205 0.000 0.982 318 V HN 0.851 nan 8.190 nan 0.000 0.452 319 T N 1.796 116.094 114.554 -0.427 0.000 2.841 319 T HA 0.891 5.240 4.350 -0.002 0.000 0.285 319 T C -0.548 173.656 174.700 -0.826 0.000 0.991 319 T CA -0.525 61.068 62.100 -0.845 0.000 0.966 319 T CB 1.791 69.949 68.868 -1.184 0.000 0.962 319 T HN 1.136 nan 8.240 nan 0.000 0.438 320 A N 2.742 125.112 122.820 -0.750 0.000 2.574 320 A HA 0.757 5.075 4.320 -0.002 0.000 0.297 320 A C -1.273 176.185 177.584 -0.209 0.000 1.062 320 A CA -1.050 50.756 52.037 -0.385 0.000 0.686 320 A CB 1.155 20.069 19.000 -0.143 0.000 1.285 320 A HN 0.774 nan 8.150 nan 0.000 0.403 321 F N 0.930 120.830 119.950 -0.083 0.000 2.385 321 F HA 0.658 5.184 4.527 -0.002 0.000 0.336 321 F C 0.904 176.468 175.800 -0.392 0.000 1.100 321 F CA 0.856 58.645 58.000 -0.351 0.000 1.116 321 F CB 1.887 40.225 39.000 -1.105 0.000 1.166 321 F HN 0.929 nan 8.300 nan 0.000 0.511 322 A N 3.494 126.379 122.820 0.107 0.000 2.534 322 A HA 0.898 5.217 4.320 -0.002 0.000 0.300 322 A C -1.174 176.663 177.584 0.422 0.000 1.223 322 A CA -1.024 51.211 52.037 0.329 0.000 0.666 322 A CB 1.779 20.931 19.000 0.254 0.000 1.316 322 A HN 0.719 nan 8.150 nan 0.000 0.468 323 R N -0.944 119.757 120.500 0.336 0.000 2.725 323 R HA 0.653 4.992 4.340 -0.002 0.000 0.277 323 R C -1.953 174.395 176.300 0.079 0.000 0.987 323 R CA -0.719 55.505 56.100 0.207 0.000 0.901 323 R CB 2.476 32.896 30.300 0.199 0.000 1.207 323 R HN 0.413 nan 8.270 nan 0.000 0.463 324 V N 2.451 122.362 119.914 -0.004 0.000 2.409 324 V HA 0.219 4.338 4.120 -0.002 0.000 0.290 324 V C -0.035 175.987 176.094 -0.119 0.000 1.017 324 V CA -0.798 61.475 62.300 -0.044 0.000 0.841 324 V CB 1.195 33.014 31.823 -0.007 0.000 1.003 324 V HN 0.957 nan 8.190 nan 0.000 0.426 325 N N 3.877 122.507 118.700 -0.117 0.000 2.754 325 N HA -0.230 4.509 4.740 -0.002 0.000 0.248 325 N C 1.129 176.531 175.510 -0.180 0.000 1.093 325 N CA 0.608 53.596 53.050 -0.105 0.000 0.699 325 N CB -0.810 37.643 38.487 -0.057 0.000 1.016 325 N HN 1.385 nan 8.380 nan 0.000 0.552 326 G N -0.064 108.643 108.800 -0.155 0.000 2.205 326 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.261 326 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.261 326 G C 0.109 174.716 174.900 -0.488 0.000 0.980 326 G CA 0.566 45.567 45.100 -0.164 0.000 0.632 326 G HN 0.575 nan 8.290 nan 0.000 0.533 327 R N 1.229 121.288 120.500 -0.735 0.000 2.308 327 R HA 0.521 4.860 4.340 -0.002 0.000 0.305 327 R C 0.191 176.426 176.300 -0.108 0.000 1.053 327 R CA -0.024 55.666 56.100 -0.683 0.000 0.957 327 R CB 0.370 30.291 30.300 -0.631 0.000 1.022 327 R HN 0.170 nan 8.270 nan 0.000 0.461 328 S N 2.696 118.441 115.700 0.075 0.000 2.549 328 S HA 0.205 4.673 4.470 -0.002 0.000 0.286 328 S C -0.192 174.551 174.600 0.238 0.000 1.314 328 S CA -0.493 57.873 58.200 0.276 0.000 1.062 328 S CB 0.953 64.351 63.200 0.329 0.000 0.865 328 S HN 0.491 nan 8.310 nan 0.000 0.498 329 V N -0.048 120.040 119.914 0.291 0.000 3.114 329 V HA 1.000 5.119 4.120 -0.002 0.000 0.308 329 V C -0.033 176.256 176.094 0.325 0.000 1.168 329 V CA -1.062 61.387 62.300 0.249 0.000 1.015 329 V CB 1.744 33.673 31.823 0.177 0.000 1.050 329 V HN 0.851 nan 8.190 nan 0.000 0.433 330 G N 1.789 110.759 108.800 0.283 0.000 2.417 330 G HA2 0.731 4.690 3.960 -0.002 0.000 0.320 330 G HA3 0.731 4.690 3.960 -0.002 0.000 0.320 330 G C -1.015 174.107 174.900 0.370 0.000 1.204 330 G CA -0.717 44.598 45.100 0.359 0.000 0.923 330 G HN 0.797 nan 8.290 nan 0.000 0.466 331 I N 1.914 122.667 120.570 0.306 0.000 2.404 331 I HA 0.335 4.503 4.170 -0.002 0.000 0.293 331 I C -0.494 175.651 176.117 0.046 0.000 0.992 331 I CA -0.949 60.429 61.300 0.130 0.000 1.149 331 I CB 2.304 40.310 38.000 0.009 0.000 1.315 331 I HN 0.047 nan 8.210 nan 0.000 0.446 332 V N 5.725 125.695 119.914 0.093 0.000 2.378 332 V HA 0.787 4.906 4.120 -0.002 0.000 0.288 332 V C -0.112 175.981 176.094 -0.002 0.000 1.016 332 V CA -0.401 61.930 62.300 0.051 0.000 0.840 332 V CB 1.380 33.344 31.823 0.235 0.000 0.994 332 V HN 0.832 nan 8.190 nan 0.000 0.431 333 A N 4.108 126.884 122.820 -0.073 0.000 2.455 333 A HA 0.711 5.030 4.320 -0.002 0.000 0.300 333 A C -0.548 176.971 177.584 -0.109 0.000 1.040 333 A CA -0.831 51.154 52.037 -0.088 0.000 0.697 333 A CB 1.062 19.996 19.000 -0.110 0.000 1.265 333 A HN 0.822 nan 8.150 nan 0.000 0.407 334 N N 1.151 119.786 118.700 -0.108 0.000 2.513 334 N HA 0.365 5.103 4.740 -0.002 0.000 0.268 334 N C -0.255 175.143 175.510 -0.186 0.000 1.180 334 N CA 0.038 53.006 53.050 -0.137 0.000 0.948 334 N CB 0.626 39.033 38.487 -0.133 0.000 1.083 334 N HN 0.613 nan 8.380 nan 0.000 0.455 335 Q N 3.091 122.767 119.800 -0.207 0.000 2.509 335 Q HA 0.323 4.662 4.340 -0.002 0.000 0.236 335 Q C -2.244 173.573 176.000 -0.306 0.000 1.073 335 Q CA -2.195 53.453 55.803 -0.260 0.000 0.867 335 Q CB 1.296 29.916 28.738 -0.197 0.000 1.181 335 Q HN 0.369 nan 8.270 nan 0.000 0.526 336 P HA -0.144 nan 4.420 nan 0.000 0.221 336 P C 0.469 177.584 177.300 -0.308 0.000 1.145 336 P CA 1.244 64.100 63.100 -0.406 0.000 0.795 336 P CB 0.308 31.643 31.700 -0.609 0.000 0.775 337 S N -2.393 113.118 115.700 -0.315 0.000 2.607 337 S HA 0.069 4.537 4.470 -0.002 0.000 0.224 337 S C 0.643 175.157 174.600 -0.143 0.000 0.969 337 S CA 0.059 58.145 58.200 -0.191 0.000 0.927 337 S CB -0.612 62.494 63.200 -0.157 0.000 0.772 337 S HN -0.116 nan 8.310 nan 0.000 0.533 338 V N 2.064 121.883 119.914 -0.158 0.000 2.443 338 V HA 0.405 4.524 4.120 -0.002 0.000 0.293 338 V C 0.117 176.133 176.094 -0.130 0.000 1.021 338 V CA -0.838 61.384 62.300 -0.129 0.000 0.848 338 V CB 0.910 32.656 31.823 -0.128 0.000 0.998 338 V HN 0.481 nan 8.190 nan 0.000 0.424 339 M N 2.933 122.467 119.600 -0.109 0.000 2.503 339 M HA -0.277 4.202 4.480 -0.002 0.000 0.199 339 M C 0.949 177.180 176.300 -0.114 0.000 0.466 339 M CA 0.946 56.184 55.300 -0.103 0.000 0.510 339 M CB -1.601 30.937 32.600 -0.104 0.000 1.858 339 M HN 0.924 nan 8.290 nan 0.000 0.799 340 S N -2.429 113.198 115.700 -0.123 0.000 3.270 340 S HA -0.188 4.280 4.470 -0.002 0.000 0.293 340 S C 1.173 175.674 174.600 -0.165 0.000 1.278 340 S CA 1.445 59.563 58.200 -0.136 0.000 1.038 340 S CB -1.824 61.304 63.200 -0.120 0.000 1.218 340 S HN 1.735 nan 8.310 nan 0.000 0.659 341 G N -0.919 107.778 108.800 -0.173 0.000 2.162 341 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.260 341 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.260 341 G C 0.344 175.139 174.900 -0.174 0.000 0.976 341 G CA 0.057 45.046 45.100 -0.185 0.000 0.655 341 G HN 1.017 nan 8.290 nan 0.000 0.533 342 C N 0.757 119.962 119.300 -0.159 0.000 2.657 342 C HA 0.464 4.923 4.460 -0.002 0.000 0.420 342 C C 1.478 176.377 174.990 -0.151 0.000 1.323 342 C CA -0.333 58.590 59.018 -0.160 0.000 1.894 342 C CB -0.324 27.351 27.740 -0.110 0.000 2.681 342 C HN 0.487 nan 8.230 nan 0.000 0.613 343 L N 4.472 125.570 121.223 -0.208 0.000 2.418 343 L HA 0.446 4.785 4.340 -0.002 0.000 0.265 343 L C 0.251 177.158 176.870 0.061 0.000 1.143 343 L CA 0.289 55.056 54.840 -0.123 0.000 0.809 343 L CB 0.766 42.651 42.059 -0.290 0.000 1.124 343 L HN 0.792 nan 8.230 nan 0.000 0.456 344 D N 1.065 121.524 120.400 0.099 0.000 2.752 344 D HA 0.225 4.864 4.640 -0.002 0.000 0.313 344 D C 0.842 177.183 176.300 0.069 0.000 1.225 344 D CA -0.669 53.390 54.000 0.097 0.000 0.976 344 D CB 0.797 41.589 40.800 -0.013 0.000 1.443 344 D HN 0.300 nan 8.370 nan 0.000 0.515 345 I N 0.059 120.616 120.570 -0.022 0.000 2.118 345 I HA -0.315 3.854 4.170 -0.002 0.000 0.241 345 I C 1.774 177.855 176.117 -0.061 0.000 1.070 345 I CA 1.509 62.739 61.300 -0.118 0.000 1.327 345 I CB -0.451 37.357 38.000 -0.319 0.000 1.034 345 I HN 0.312 nan 8.210 nan 0.000 0.405 346 N N 0.975 119.624 118.700 -0.085 0.000 2.120 346 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 346 N C 1.822 177.309 175.510 -0.038 0.000 1.024 346 N CA 1.598 54.608 53.050 -0.066 0.000 0.852 346 N CB -0.503 37.779 38.487 -0.341 0.000 1.003 346 N HN 0.379 nan 8.380 nan 0.000 0.424 347 A N 0.382 123.156 122.820 -0.077 0.000 1.930 347 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 347 A C 2.427 180.053 177.584 0.071 0.000 1.175 347 A CA 1.552 53.569 52.037 -0.034 0.000 0.627 347 A CB -0.648 18.320 19.000 -0.055 0.000 0.815 347 A HN 0.248 nan 8.150 nan 0.000 0.443 348 S N 0.237 116.009 115.700 0.120 0.000 2.370 348 S HA -0.160 4.309 4.470 -0.002 0.000 0.226 348 S C 1.634 176.345 174.600 0.186 0.000 1.033 348 S CA 1.458 59.765 58.200 0.178 0.000 1.011 348 S CB -0.400 62.927 63.200 0.212 0.000 0.852 348 S HN 0.600 nan 8.310 nan 0.000 0.457 349 D N 1.001 121.524 120.400 0.205 0.000 2.097 349 D HA -0.081 4.558 4.640 -0.002 0.000 0.195 349 D C 1.937 178.359 176.300 0.204 0.000 0.989 349 D CA 0.993 55.131 54.000 0.229 0.000 0.827 349 D CB -0.273 40.683 40.800 0.259 0.000 0.966 349 D HN 0.363 nan 8.370 nan 0.000 0.456 350 K N 0.610 121.130 120.400 0.200 0.000 2.032 350 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 350 K C 1.961 178.644 176.600 0.138 0.000 1.048 350 K CA 1.496 57.881 56.287 0.162 0.000 0.927 350 K CB -0.039 32.544 32.500 0.138 0.000 0.712 350 K HN 0.033 nan 8.250 nan 0.000 0.441 351 A N 0.893 123.790 122.820 0.130 0.000 1.872 351 A HA -0.017 4.302 4.320 -0.002 0.000 0.214 351 A C 2.351 180.031 177.584 0.159 0.000 1.187 351 A CA 1.651 53.773 52.037 0.142 0.000 0.614 351 A CB -0.881 18.203 19.000 0.139 0.000 0.826 351 A HN 0.482 nan 8.150 nan 0.000 0.442 352 A N -0.206 122.715 122.820 0.168 0.000 1.883 352 A HA -0.235 4.084 4.320 -0.002 0.000 0.217 352 A C 2.065 179.758 177.584 0.181 0.000 1.186 352 A CA 1.952 54.105 52.037 0.195 0.000 0.624 352 A CB -0.638 18.559 19.000 0.328 0.000 0.822 352 A HN 0.681 nan 8.150 nan 0.000 0.444 353 E N -1.534 118.782 120.200 0.194 0.000 2.077 353 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 353 E C 1.802 178.523 176.600 0.201 0.000 0.989 353 E CA 1.388 57.878 56.400 0.150 0.000 0.800 353 E CB -0.259 29.533 29.700 0.153 0.000 0.746 353 E HN 0.577 nan 8.360 nan 0.000 0.452 354 F N 0.784 120.781 119.950 0.078 0.000 2.113 354 F HA -0.170 4.355 4.527 -0.002 0.000 0.297 354 F C 2.120 177.987 175.800 0.112 0.000 1.103 354 F CA 1.167 59.226 58.000 0.099 0.000 1.248 354 F CB -0.407 38.601 39.000 0.014 0.000 0.999 354 F HN -0.123 nan 8.300 nan 0.000 0.475 355 V N 0.978 120.923 119.914 0.051 0.000 2.295 355 V HA -0.349 3.770 4.120 -0.002 0.000 0.246 355 V C 2.500 178.523 176.094 -0.119 0.000 1.049 355 V CA 2.219 64.424 62.300 -0.157 0.000 1.024 355 V CB -0.936 30.617 31.823 -0.449 0.000 0.648 355 V HN 0.503 nan 8.190 nan 0.000 0.447 356 N N -0.103 118.565 118.700 -0.054 0.000 2.069 356 N HA -0.236 4.502 4.740 -0.002 0.000 0.191 356 N C 2.004 177.478 175.510 -0.059 0.000 1.031 356 N CA 2.100 55.108 53.050 -0.070 0.000 0.852 356 N CB -0.252 38.156 38.487 -0.131 0.000 1.018 356 N HN 0.477 nan 8.380 nan 0.000 0.423 357 F N 1.787 121.688 119.950 -0.082 0.000 2.102 357 F HA -0.174 4.352 4.527 -0.002 0.000 0.298 357 F C 2.678 178.528 175.800 0.083 0.000 1.105 357 F CA 1.428 59.440 58.000 0.021 0.000 1.239 357 F CB -0.747 38.277 39.000 0.040 0.000 0.991 357 F HN 0.112 nan 8.300 nan 0.000 0.474 358 C N 0.442 119.734 119.300 -0.014 0.000 2.413 358 C HA -0.210 4.248 4.460 -0.002 0.000 0.276 358 C C 2.561 177.488 174.990 -0.104 0.000 1.248 358 C CA 1.623 60.616 59.018 -0.041 0.000 1.742 358 C CB -1.315 26.349 27.740 -0.127 0.000 2.017 358 C HN 0.652 nan 8.230 nan 0.000 0.481 359 D N 0.545 120.871 120.400 -0.123 0.000 2.123 359 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 359 D C 2.194 178.370 176.300 -0.208 0.000 0.992 359 D CA 1.702 55.632 54.000 -0.118 0.000 0.833 359 D CB -0.095 40.645 40.800 -0.100 0.000 0.954 359 D HN 0.335 nan 8.370 nan 0.000 0.455 360 S N -1.204 114.294 115.700 -0.336 0.000 2.383 360 S HA -0.100 4.369 4.470 -0.002 0.000 0.229 360 S C 1.001 175.101 174.600 -0.833 0.000 1.030 360 S CA 0.720 58.572 58.200 -0.581 0.000 1.002 360 S CB -0.269 62.500 63.200 -0.717 0.000 0.829 360 S HN 0.335 nan 8.310 nan 0.000 0.467 361 F N 1.659 121.392 119.950 -0.361 0.000 2.750 361 F HA 0.355 4.880 4.527 -0.002 0.000 0.297 361 F C 0.463 176.199 175.800 -0.107 0.000 1.138 361 F CA -0.552 57.295 58.000 -0.254 0.000 1.346 361 F CB -0.160 38.615 39.000 -0.375 0.000 0.965 361 F HN 0.016 nan 8.300 nan 0.000 0.514 362 N N 0.882 119.577 118.700 -0.008 0.000 2.725 362 N HA -0.231 4.508 4.740 -0.002 0.000 0.249 362 N C -0.385 175.187 175.510 0.103 0.000 1.103 362 N CA 0.661 53.739 53.050 0.046 0.000 0.707 362 N CB -1.749 36.778 38.487 0.066 0.000 1.043 362 N HN 0.381 nan 8.380 nan 0.000 0.553 363 I N 1.125 121.760 120.570 0.108 0.000 2.315 363 I HA 0.233 4.402 4.170 -0.002 0.000 0.291 363 I C -1.944 174.250 176.117 0.129 0.000 1.006 363 I CA -1.816 59.580 61.300 0.159 0.000 1.265 363 I CB 1.151 39.292 38.000 0.235 0.000 1.387 363 I HN -0.279 nan 8.210 nan 0.000 0.475 364 P HA 0.129 nan 4.420 nan 0.000 0.268 364 P C -0.921 176.461 177.300 0.136 0.000 1.208 364 P CA -0.045 63.129 63.100 0.125 0.000 0.777 364 P CB 0.560 32.337 31.700 0.128 0.000 0.875 365 L N 1.964 123.268 121.223 0.135 0.000 2.313 365 L HA 0.432 4.771 4.340 -0.002 0.000 0.283 365 L C -0.602 176.365 176.870 0.161 0.000 1.013 365 L CA -0.788 54.159 54.840 0.178 0.000 0.816 365 L CB 1.711 43.917 42.059 0.244 0.000 1.236 365 L HN 0.042 nan 8.230 nan 0.000 0.419 366 V N 3.078 123.089 119.914 0.162 0.000 2.409 366 V HA 0.380 4.499 4.120 -0.002 0.000 0.291 366 V C -0.427 175.726 176.094 0.098 0.000 1.020 366 V CA -0.693 61.674 62.300 0.112 0.000 0.848 366 V CB 1.662 33.545 31.823 0.101 0.000 0.990 366 V HN 0.655 nan 8.190 nan 0.000 0.430 367 Q N 4.309 124.139 119.800 0.050 0.000 2.282 367 Q HA 0.676 5.014 4.340 -0.002 0.000 0.260 367 Q C -0.951 175.030 176.000 -0.031 0.000 0.964 367 Q CA -0.154 55.658 55.803 0.015 0.000 0.880 367 Q CB 2.122 30.830 28.738 -0.051 0.000 1.286 367 Q HN 0.656 nan 8.270 nan 0.000 0.445 368 L N 2.461 123.651 121.223 -0.055 0.000 2.318 368 L HA 0.543 4.882 4.340 -0.002 0.000 0.277 368 L C -0.922 175.884 176.870 -0.108 0.000 1.008 368 L CA -1.017 53.752 54.840 -0.118 0.000 0.846 368 L CB 1.239 43.223 42.059 -0.126 0.000 1.220 368 L HN 0.299 nan 8.230 nan 0.000 0.423 369 V N 2.037 121.882 119.914 -0.116 0.000 2.407 369 V HA 0.404 4.523 4.120 -0.002 0.000 0.278 369 V C -0.379 175.667 176.094 -0.079 0.000 1.037 369 V CA -0.215 62.042 62.300 -0.072 0.000 0.900 369 V CB 1.643 33.463 31.823 -0.005 0.000 0.983 369 V HN 0.660 nan 8.190 nan 0.000 0.459 370 D N 3.590 123.950 120.400 -0.066 0.000 2.826 370 D HA 0.193 4.832 4.640 -0.002 0.000 0.239 370 D C -1.524 174.714 176.300 -0.102 0.000 1.329 370 D CA 0.009 53.974 54.000 -0.059 0.000 0.854 370 D CB 1.503 42.299 40.800 -0.007 0.000 1.494 370 D HN 0.360 nan 8.370 nan 0.000 0.540 371 V N 4.020 123.873 119.914 -0.102 0.000 2.531 371 V HA 0.590 4.709 4.120 -0.002 0.000 0.301 371 V C -1.935 174.038 176.094 -0.201 0.000 1.034 371 V CA -2.019 60.188 62.300 -0.154 0.000 0.865 371 V CB 2.625 34.357 31.823 -0.152 0.000 0.995 371 V HN 0.133 nan 8.190 nan 0.000 0.424 372 P HA 0.305 nan 4.420 nan 0.000 0.235 372 P C 0.552 177.710 177.300 -0.236 0.000 1.177 372 P CA 1.313 64.158 63.100 -0.425 0.000 0.785 372 P CB 0.634 32.124 31.700 -0.350 0.000 0.885 373 G N -0.730 107.948 108.800 -0.203 0.000 2.340 373 G HA2 0.132 4.090 3.960 -0.002 0.000 0.282 373 G HA3 0.132 4.090 3.960 -0.002 0.000 0.282 373 G C -1.605 173.111 174.900 -0.307 0.000 1.312 373 G CA -0.976 44.021 45.100 -0.173 0.000 0.942 373 G HN -0.041 nan 8.290 nan 0.000 0.495 374 F N 0.380 120.334 119.950 0.007 0.000 2.371 374 F HA 0.554 5.079 4.527 -0.002 0.000 0.329 374 F C 1.200 176.984 175.800 -0.028 0.000 1.107 374 F CA -0.799 57.195 58.000 -0.009 0.000 1.137 374 F CB 1.218 40.219 39.000 0.002 0.000 1.214 374 F HN 0.300 nan 8.300 nan 0.000 0.536 375 L N 4.685 125.988 121.223 0.134 0.000 2.654 375 L HA 0.136 4.474 4.340 -0.002 0.000 0.271 375 L C -2.333 174.563 176.870 0.043 0.000 1.169 375 L CA -1.097 53.769 54.840 0.043 0.000 0.947 375 L CB 0.071 42.137 42.059 0.011 0.000 1.232 375 L HN 0.336 nan 8.230 nan 0.000 0.486 376 P HA 0.418 nan 4.420 nan 0.000 0.276 376 P C -0.551 176.733 177.300 -0.027 0.000 1.230 376 P CA -0.165 62.937 63.100 0.002 0.000 0.776 376 P CB 1.139 32.837 31.700 -0.004 0.000 0.888 377 G N 0.518 109.290 108.800 -0.047 0.000 2.378 377 G HA2 0.146 4.105 3.960 -0.002 0.000 0.302 377 G HA3 0.146 4.105 3.960 -0.002 0.000 0.302 377 G C 0.274 175.099 174.900 -0.125 0.000 1.669 377 G CA -0.691 44.363 45.100 -0.078 0.000 0.920 377 G HN 0.226 nan 8.290 nan 0.000 0.697 378 V N 1.400 121.200 119.914 -0.189 0.000 2.343 378 V HA -0.160 3.958 4.120 -0.002 0.000 0.247 378 V C 2.789 178.660 176.094 -0.371 0.000 1.051 378 V CA 2.149 64.231 62.300 -0.363 0.000 1.036 378 V CB -0.263 31.288 31.823 -0.453 0.000 0.654 378 V HN 0.678 nan 8.190 nan 0.000 0.451 379 Q N -0.505 119.175 119.800 -0.200 0.000 2.291 379 Q HA -0.152 4.186 4.340 -0.002 0.000 0.205 379 Q C 2.278 178.257 176.000 -0.035 0.000 0.970 379 Q CA 1.098 56.855 55.803 -0.076 0.000 0.876 379 Q CB -0.318 28.395 28.738 -0.042 0.000 0.935 379 Q HN 0.621 nan 8.270 nan 0.000 0.455 380 Q N 0.235 119.998 119.800 -0.062 0.000 2.083 380 Q HA -0.104 4.235 4.340 -0.002 0.000 0.198 380 Q C 1.811 177.801 176.000 -0.017 0.000 0.969 380 Q CA 0.883 56.660 55.803 -0.043 0.000 0.838 380 Q CB 0.164 28.881 28.738 -0.036 0.000 0.900 380 Q HN 0.416 nan 8.270 nan 0.000 0.436 381 E N -0.047 120.141 120.200 -0.020 0.000 2.047 381 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 381 E C 1.981 178.690 176.600 0.181 0.000 0.987 381 E CA 0.834 57.259 56.400 0.042 0.000 0.799 381 E CB -0.331 29.379 29.700 0.018 0.000 0.752 381 E HN 0.375 nan 8.360 nan 0.000 0.449 382 Y N 0.763 121.049 120.300 -0.023 0.000 2.333 382 Y HA -0.011 4.538 4.550 -0.002 0.000 0.290 382 Y C 2.390 178.282 175.900 -0.013 0.000 1.144 382 Y CA 0.936 59.026 58.100 -0.017 0.000 1.228 382 Y CB -0.948 37.502 38.460 -0.017 0.000 0.985 382 Y HN 0.060 nan 8.280 nan 0.000 0.542 383 G N -1.275 107.605 108.800 0.133 0.000 2.920 383 G HA2 0.281 4.239 3.960 -0.002 0.000 0.208 383 G HA3 0.281 4.239 3.960 -0.002 0.000 0.208 383 G C 1.174 176.110 174.900 0.060 0.000 1.159 383 G CA 0.342 45.471 45.100 0.048 0.000 0.784 383 G HN 0.532 nan 8.290 nan 0.000 0.535 384 G N 0.189 109.046 108.800 0.096 0.000 2.248 384 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.252 384 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.252 384 G C 0.916 175.923 174.900 0.178 0.000 1.085 384 G CA 0.255 45.443 45.100 0.148 0.000 0.845 384 G HN 0.564 nan 8.290 nan 0.000 0.494 385 I N 0.001 120.592 120.570 0.035 0.000 2.423 385 I HA -0.084 4.085 4.170 -0.002 0.000 0.254 385 I C 2.394 178.458 176.117 -0.087 0.000 1.151 385 I CA 1.583 62.863 61.300 -0.033 0.000 1.421 385 I CB -0.208 37.731 38.000 -0.101 0.000 1.079 385 I HN 0.529 nan 8.210 nan 0.000 0.431 386 I N 1.076 121.600 120.570 -0.077 0.000 2.142 386 I HA -0.317 3.852 4.170 -0.002 0.000 0.240 386 I C 2.669 178.727 176.117 -0.098 0.000 1.078 386 I CA 1.887 63.118 61.300 -0.115 0.000 1.343 386 I CB -0.537 37.417 38.000 -0.077 0.000 1.046 386 I HN 0.315 nan 8.210 nan 0.000 0.405 387 R N -0.016 120.443 120.500 -0.067 0.000 2.153 387 R HA -0.105 4.234 4.340 -0.002 0.000 0.218 387 R C 1.961 178.140 176.300 -0.202 0.000 1.072 387 R CA 1.282 57.292 56.100 -0.149 0.000 0.990 387 R CB -0.722 29.469 30.300 -0.182 0.000 0.889 387 R HN 0.388 nan 8.270 nan 0.000 0.452 388 H N 0.760 119.764 119.070 -0.111 0.000 2.363 388 H HA 0.099 4.654 4.556 -0.002 0.000 0.301 388 H C 2.311 177.601 175.328 -0.063 0.000 1.074 388 H CA 1.863 57.863 56.048 -0.079 0.000 1.354 388 H CB -0.284 29.460 29.762 -0.030 0.000 1.397 388 H HN 0.436 nan 8.280 nan 0.000 0.516 389 G N 0.210 109.029 108.800 0.032 0.000 2.422 389 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 389 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 389 G C 1.898 176.805 174.900 0.012 0.000 1.146 389 G CA 0.746 45.851 45.100 0.009 0.000 0.769 389 G HN 0.510 nan 8.290 nan 0.000 0.547 390 A N 0.964 123.743 122.820 -0.068 0.000 2.032 390 A HA -0.075 4.244 4.320 -0.002 0.000 0.221 390 A C 2.271 179.817 177.584 -0.062 0.000 1.165 390 A CA 1.989 53.990 52.037 -0.060 0.000 0.645 390 A CB -0.351 18.582 19.000 -0.112 0.000 0.807 390 A HN 0.426 nan 8.150 nan 0.000 0.453 391 K N -0.890 119.418 120.400 -0.154 0.000 2.103 391 K HA -0.123 4.195 4.320 -0.002 0.000 0.207 391 K C 2.016 178.676 176.600 0.100 0.000 1.048 391 K CA 1.755 57.902 56.287 -0.234 0.000 0.930 391 K CB -0.306 32.059 32.500 -0.225 0.000 0.716 391 K HN 0.548 nan 8.250 nan 0.000 0.444 392 M N 0.580 120.270 119.600 0.150 0.000 2.132 392 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 392 M C 2.131 178.593 176.300 0.272 0.000 1.065 392 M CA 1.492 56.925 55.300 0.222 0.000 1.122 392 M CB -0.308 32.457 32.600 0.275 0.000 1.365 392 M HN 0.103 nan 8.290 nan 0.000 0.411 393 L N -1.456 119.898 121.223 0.218 0.000 2.046 393 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 393 L C 2.559 179.536 176.870 0.178 0.000 1.077 393 L CA 1.445 56.396 54.840 0.185 0.000 0.747 393 L CB -0.837 41.293 42.059 0.119 0.000 0.896 393 L HN 0.245 nan 8.230 nan 0.000 0.432 394 Y N 0.646 120.985 120.300 0.065 0.000 2.133 394 Y HA -0.273 4.275 4.550 -0.002 0.000 0.287 394 Y C 2.568 178.560 175.900 0.154 0.000 1.134 394 Y CA 1.516 59.665 58.100 0.082 0.000 1.133 394 Y CB -0.228 38.237 38.460 0.008 0.000 0.987 394 Y HN 0.090 nan 8.280 nan 0.000 0.502 395 A N -0.305 122.778 122.820 0.440 0.000 1.865 395 A HA -0.261 4.057 4.320 -0.002 0.000 0.217 395 A C 2.105 179.708 177.584 0.032 0.000 1.191 395 A CA 2.034 54.225 52.037 0.257 0.000 0.623 395 A CB -1.613 17.489 19.000 0.170 0.000 0.826 395 A HN 0.709 nan 8.150 nan 0.000 0.444 396 Y N 0.231 120.582 120.300 0.085 0.000 2.200 396 Y HA -0.162 4.386 4.550 -0.002 0.000 0.290 396 Y C 3.070 178.947 175.900 -0.040 0.000 1.137 396 Y CA 1.293 59.404 58.100 0.019 0.000 1.163 396 Y CB -0.054 38.414 38.460 0.013 0.000 0.988 396 Y HN 0.299 nan 8.280 nan 0.000 0.518 397 S N -0.381 115.371 115.700 0.088 0.000 2.402 397 S HA -0.215 4.253 4.470 -0.002 0.000 0.229 397 S C 1.824 176.361 174.600 -0.104 0.000 1.021 397 S CA 1.468 59.651 58.200 -0.030 0.000 0.974 397 S CB -0.205 62.949 63.200 -0.077 0.000 0.800 397 S HN 0.525 nan 8.310 nan 0.000 0.484 398 E N 1.310 121.401 120.200 -0.182 0.000 2.230 398 E HA 0.171 4.520 4.350 -0.002 0.000 0.192 398 E C 0.671 177.221 176.600 -0.084 0.000 0.987 398 E CA 0.292 56.570 56.400 -0.203 0.000 0.841 398 E CB -0.066 29.427 29.700 -0.345 0.000 0.783 398 E HN 0.424 nan 8.360 nan 0.000 0.481 399 A N 0.639 123.438 122.820 -0.035 0.000 2.511 399 A HA 0.108 4.426 4.320 -0.002 0.000 0.242 399 A C 0.874 178.458 177.584 -0.000 0.000 1.069 399 A CA 0.621 52.652 52.037 -0.010 0.000 0.763 399 A CB 0.259 19.275 19.000 0.027 0.000 1.001 399 A HN 0.389 nan 8.150 nan 0.000 0.498 400 T N -0.458 114.092 114.554 -0.007 0.000 3.040 400 T HA 0.317 4.666 4.350 -0.002 0.000 0.266 400 T C 0.548 175.259 174.700 0.019 0.000 1.005 400 T CA 0.466 62.567 62.100 0.002 0.000 0.906 400 T CB -1.196 67.668 68.868 -0.007 0.000 1.082 400 T HN 1.090 nan 8.240 nan 0.000 0.531 401 V N -0.650 119.278 119.914 0.022 0.000 3.319 401 V HA 0.463 4.582 4.120 -0.002 0.000 0.303 401 V C -2.737 173.389 176.094 0.052 0.000 1.094 401 V CA -2.452 59.874 62.300 0.044 0.000 1.106 401 V CB -0.303 31.548 31.823 0.047 0.000 1.099 401 V HN -0.039 nan 8.190 nan 0.000 0.476 402 P HA 0.238 nan 4.420 nan 0.000 0.265 402 P C -0.871 176.441 177.300 0.020 0.000 1.193 402 P CA 0.278 63.403 63.100 0.042 0.000 0.765 402 P CB 0.203 31.971 31.700 0.113 0.000 0.823 403 K N 3.489 123.857 120.400 -0.053 0.000 2.535 403 K HA 0.465 4.784 4.320 -0.002 0.000 0.253 403 K C -0.874 175.669 176.600 -0.095 0.000 0.953 403 K CA -0.517 55.754 56.287 -0.026 0.000 0.863 403 K CB 1.350 33.838 32.500 -0.021 0.000 1.111 403 K HN 0.316 nan 8.250 nan 0.000 0.431 404 I N 2.726 123.277 120.570 -0.031 0.000 2.389 404 I HA 0.287 4.456 4.170 -0.002 0.000 0.288 404 I C -0.129 175.984 176.117 -0.006 0.000 0.999 404 I CA -0.514 60.776 61.300 -0.017 0.000 1.129 404 I CB 1.500 39.545 38.000 0.074 0.000 1.288 404 I HN 0.473 nan 8.210 nan 0.000 0.444 405 T N 5.726 120.255 114.554 -0.041 0.000 2.824 405 T HA 0.589 4.938 4.350 -0.002 0.000 0.282 405 T C -0.205 174.507 174.700 0.020 0.000 0.993 405 T CA -0.443 61.632 62.100 -0.041 0.000 0.967 405 T CB 2.222 71.024 68.868 -0.110 0.000 0.960 405 T HN 0.224 nan 8.240 nan 0.000 0.441 406 V N 3.944 123.867 119.914 0.015 0.000 2.409 406 V HA 0.381 4.499 4.120 -0.002 0.000 0.291 406 V C -0.072 175.958 176.094 -0.108 0.000 1.020 406 V CA -0.838 61.470 62.300 0.013 0.000 0.848 406 V CB 1.801 33.615 31.823 -0.014 0.000 0.990 406 V HN 0.706 nan 8.190 nan 0.000 0.430 407 V N 6.808 126.679 119.914 -0.070 0.000 2.368 407 V HA 0.236 4.354 4.120 -0.002 0.000 0.266 407 V C 1.059 177.016 176.094 -0.228 0.000 1.045 407 V CA 0.007 62.250 62.300 -0.095 0.000 0.899 407 V CB 1.001 32.814 31.823 -0.016 0.000 1.006 407 V HN 0.758 nan 8.190 nan 0.000 0.470 408 L N 3.497 124.501 121.223 -0.364 0.000 2.068 408 L HA 0.123 4.462 4.340 -0.002 0.000 0.204 408 L C 1.955 178.750 176.870 -0.126 0.000 1.076 408 L CA 1.334 55.843 54.840 -0.550 0.000 0.753 408 L CB -0.131 41.553 42.059 -0.626 0.000 0.910 408 L HN 0.653 nan 8.230 nan 0.000 0.439 409 R N -0.954 119.512 120.500 -0.057 0.000 3.040 409 R HA 0.237 4.575 4.340 -0.002 0.000 0.097 409 R C -0.453 175.864 176.300 0.028 0.000 0.899 409 R CA -0.592 55.524 56.100 0.027 0.000 0.710 409 R CB 0.572 30.909 30.300 0.061 0.000 0.643 409 R HN -0.157 nan 8.270 nan 0.000 0.353 410 K N 0.773 121.180 120.400 0.011 0.000 2.350 410 K HA 0.381 4.700 4.320 -0.002 0.000 0.279 410 K C -1.079 175.546 176.600 0.042 0.000 1.027 410 K CA 0.472 56.768 56.287 0.016 0.000 0.969 410 K CB 1.474 33.850 32.500 -0.206 0.000 0.954 410 K HN 0.454 nan 8.250 nan 0.000 0.474 411 A N 3.954 126.879 122.820 0.176 0.000 3.005 411 A HA 0.272 4.590 4.320 -0.002 0.000 0.308 411 A C -1.688 176.007 177.584 0.186 0.000 1.173 411 A CA -0.683 51.399 52.037 0.075 0.000 0.796 411 A CB 0.207 19.066 19.000 -0.234 0.000 1.325 411 A HN 0.519 nan 8.150 nan 0.000 0.467 412 Y N 0.850 121.121 120.300 -0.048 0.000 2.330 412 Y HA 0.553 5.102 4.550 -0.002 0.000 0.336 412 Y C 1.449 177.382 175.900 0.055 0.000 1.036 412 Y CA 0.243 58.334 58.100 -0.015 0.000 1.125 412 Y CB 1.324 39.773 38.460 -0.018 0.000 1.194 412 Y HN 1.135 nan 8.280 nan 0.000 0.469 413 G N 2.395 111.295 108.800 0.166 0.000 2.629 413 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.335 413 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.335 413 G C 1.455 176.490 174.900 0.226 0.000 1.347 413 G CA 0.627 45.831 45.100 0.173 0.000 0.979 413 G HN 1.140 nan 8.290 nan 0.000 0.534 414 G N -0.318 108.629 108.800 0.245 0.000 2.450 414 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.220 414 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.220 414 G C 2.271 177.356 174.900 0.309 0.000 1.130 414 G CA 2.573 47.860 45.100 0.311 0.000 0.760 414 G HN 1.910 nan 8.290 nan 0.000 0.557 415 S N -0.488 115.270 115.700 0.096 0.000 2.423 415 S HA -0.153 4.316 4.470 -0.002 0.000 0.231 415 S C 2.091 176.679 174.600 -0.021 0.000 1.014 415 S CA 1.257 59.285 58.200 -0.287 0.000 0.965 415 S CB -0.585 62.242 63.200 -0.621 0.000 0.785 415 S HN 0.645 nan 8.310 nan 0.000 0.495 416 Y N 2.049 122.327 120.300 -0.037 0.000 2.220 416 Y HA 0.143 4.691 4.550 -0.002 0.000 0.291 416 Y C 1.955 177.836 175.900 -0.032 0.000 1.129 416 Y CA 0.993 59.075 58.100 -0.031 0.000 1.161 416 Y CB -0.252 38.208 38.460 0.000 0.000 0.997 416 Y HN 0.166 nan 8.280 nan 0.000 0.522 417 L N 0.530 121.632 121.223 -0.202 0.000 2.046 417 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 417 L C 2.858 179.636 176.870 -0.153 0.000 1.077 417 L CA 1.118 55.778 54.840 -0.300 0.000 0.747 417 L CB -0.971 41.029 42.059 -0.100 0.000 0.896 417 L HN 0.391 nan 8.230 nan 0.000 0.432 418 A N -0.706 122.121 122.820 0.013 0.000 2.070 418 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 418 A C 2.004 179.627 177.584 0.064 0.000 1.159 418 A CA 1.243 53.355 52.037 0.124 0.000 0.656 418 A CB -0.275 18.875 19.000 0.250 0.000 0.800 418 A HN 0.308 nan 8.150 nan 0.000 0.453 419 M N -1.651 117.891 119.600 -0.096 0.000 2.530 419 M HA 0.162 4.641 4.480 -0.002 0.000 0.231 419 M C 0.533 176.530 176.300 -0.505 0.000 1.180 419 M CA -0.356 54.835 55.300 -0.181 0.000 0.985 419 M CB -1.395 31.159 32.600 -0.077 0.000 1.623 419 M HN 0.561 nan 8.290 nan 0.000 0.475 420 C N 4.034 122.956 119.300 -0.629 0.000 3.106 420 C HA -0.152 4.306 4.460 -0.002 0.000 0.292 420 C C 0.552 175.257 174.990 -0.474 0.000 1.009 420 C CA -0.119 58.478 59.018 -0.701 0.000 2.579 420 C CB -2.147 24.820 27.740 -1.289 0.000 1.535 420 C HN 0.837 nan 8.230 nan 0.000 0.470 421 N N 2.811 121.222 118.700 -0.481 0.000 2.495 421 N HA 0.281 5.020 4.740 -0.002 0.000 0.294 421 N C 1.140 176.492 175.510 -0.263 0.000 1.276 421 N CA 0.182 52.977 53.050 -0.424 0.000 0.973 421 N CB 0.116 38.144 38.487 -0.765 0.000 1.143 421 N HN 0.762 nan 8.380 nan 0.000 0.589 422 R N -0.711 119.684 120.500 -0.175 0.000 2.120 422 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 422 R C 0.520 176.754 176.300 -0.111 0.000 1.123 422 R CA 1.497 57.520 56.100 -0.129 0.000 0.975 422 R CB -0.161 30.088 30.300 -0.085 0.000 0.866 422 R HN 0.552 nan 8.270 nan 0.000 0.446 423 D N 0.207 120.537 120.400 -0.117 0.000 2.269 423 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 423 D C 1.129 177.374 176.300 -0.091 0.000 0.963 423 D CA 0.677 54.624 54.000 -0.088 0.000 0.864 423 D CB 0.234 40.987 40.800 -0.078 0.000 0.936 423 D HN 0.271 nan 8.370 nan 0.000 0.505 424 L N -0.114 121.033 121.223 -0.126 0.000 2.653 424 L HA 0.181 4.520 4.340 -0.002 0.000 0.231 424 L C 1.254 178.076 176.870 -0.080 0.000 1.153 424 L CA 0.360 55.142 54.840 -0.096 0.000 0.933 424 L CB -0.121 41.864 42.059 -0.123 0.000 1.175 424 L HN 0.088 nan 8.230 nan 0.000 0.473 425 G N 0.276 109.022 108.800 -0.090 0.000 2.141 425 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.231 425 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.231 425 G C 0.583 175.416 174.900 -0.112 0.000 0.984 425 G CA 0.122 45.174 45.100 -0.079 0.000 0.660 425 G HN 0.539 nan 8.290 nan 0.000 0.525 426 A N 0.212 122.941 122.820 -0.153 0.000 2.540 426 A HA 0.475 4.794 4.320 -0.002 0.000 0.239 426 A C 1.256 178.706 177.584 -0.225 0.000 1.061 426 A CA 0.946 52.871 52.037 -0.187 0.000 0.758 426 A CB 0.268 19.145 19.000 -0.206 0.000 0.991 426 A HN 0.298 nan 8.150 nan 0.000 0.502 427 D N 0.976 121.178 120.400 -0.329 0.000 2.249 427 D HA 0.203 4.842 4.640 -0.002 0.000 0.205 427 D C 0.630 176.638 176.300 -0.486 0.000 0.962 427 D CA 1.709 55.372 54.000 -0.562 0.000 0.860 427 D CB 0.228 40.332 40.800 -1.160 0.000 0.955 427 D HN 0.683 nan 8.370 nan 0.000 0.505 428 A N 0.559 123.155 122.820 -0.374 0.000 2.488 428 A HA 0.537 4.856 4.320 -0.002 0.000 0.298 428 A C -1.093 176.242 177.584 -0.416 0.000 1.044 428 A CA -0.530 51.284 52.037 -0.371 0.000 0.693 428 A CB 2.044 20.896 19.000 -0.246 0.000 1.272 428 A HN -0.089 nan 8.150 nan 0.000 0.402 429 V N 2.478 122.071 119.914 -0.534 0.000 2.577 429 V HA 0.532 4.651 4.120 -0.002 0.000 0.303 429 V C -1.379 174.415 176.094 -0.500 0.000 1.042 429 V CA -0.418 61.663 62.300 -0.364 0.000 0.872 429 V CB 1.291 33.011 31.823 -0.171 0.000 0.998 429 V HN 0.815 nan 8.190 nan 0.000 0.423 430 Y N 2.062 122.380 120.300 0.030 0.000 2.446 430 Y HA 0.798 5.346 4.550 -0.002 0.000 0.345 430 Y C 0.335 176.273 175.900 0.064 0.000 0.984 430 Y CA -0.809 57.325 58.100 0.057 0.000 1.058 430 Y CB 2.258 40.775 38.460 0.094 0.000 1.220 430 Y HN 0.714 nan 8.280 nan 0.000 0.455 431 A N 2.424 125.377 122.820 0.221 0.000 2.318 431 A HA 0.593 4.912 4.320 -0.002 0.000 0.324 431 A C -1.438 176.305 177.584 0.264 0.000 1.170 431 A CA -0.632 51.497 52.037 0.154 0.000 0.810 431 A CB 0.477 19.499 19.000 0.036 0.000 1.198 431 A HN 0.722 nan 8.150 nan 0.000 0.484 432 W N 2.275 123.569 121.300 -0.010 0.000 2.129 432 W HA 0.415 5.074 4.660 -0.002 0.000 0.349 432 W C -1.853 174.635 176.519 -0.052 0.000 1.279 432 W CA -1.425 55.903 57.345 -0.028 0.000 1.306 432 W CB 0.009 29.454 29.460 -0.025 0.000 1.140 432 W HN 0.512 nan 8.180 nan 0.000 0.613 433 P HA -0.153 nan 4.420 nan 0.000 0.225 433 P C 1.050 178.407 177.300 0.095 0.000 1.148 433 P CA 1.968 65.098 63.100 0.049 0.000 0.779 433 P CB 0.127 31.836 31.700 0.015 0.000 0.780 434 S N -2.136 113.660 115.700 0.160 0.000 2.575 434 S HA 0.353 4.822 4.470 -0.002 0.000 0.215 434 S C 1.011 175.682 174.600 0.119 0.000 0.966 434 S CA -0.382 57.904 58.200 0.143 0.000 0.911 434 S CB -0.578 62.727 63.200 0.175 0.000 0.780 434 S HN 0.073 nan 8.310 nan 0.000 0.514 435 A N 1.773 124.658 122.820 0.108 0.000 2.520 435 A HA 0.349 4.668 4.320 -0.002 0.000 0.245 435 A C 0.321 177.925 177.584 0.034 0.000 1.072 435 A CA -0.105 51.963 52.037 0.052 0.000 0.761 435 A CB -0.002 19.014 19.000 0.027 0.000 1.004 435 A HN 0.513 nan 8.150 nan 0.000 0.499 436 E N 3.035 123.258 120.200 0.039 0.000 3.037 436 E HA 0.372 4.720 4.350 -0.002 0.000 0.220 436 E C -1.153 175.438 176.600 -0.016 0.000 1.142 436 E CA -0.225 56.212 56.400 0.061 0.000 0.888 436 E CB 0.294 30.108 29.700 0.192 0.000 1.329 436 E HN 0.689 nan 8.360 nan 0.000 0.409 437 I N 2.800 123.269 120.570 -0.168 0.000 2.379 437 I HA 0.366 4.535 4.170 -0.002 0.000 0.290 437 I C 0.119 176.036 176.117 -0.333 0.000 1.063 437 I CA -0.015 61.051 61.300 -0.391 0.000 1.351 437 I CB 1.039 38.726 38.000 -0.520 0.000 1.410 437 I HN 0.386 nan 8.210 nan 0.000 0.505 438 A N 5.202 127.772 122.820 -0.416 0.000 2.549 438 A HA 0.435 4.754 4.320 -0.002 0.000 0.297 438 A C 0.115 177.516 177.584 -0.305 0.000 1.061 438 A CA -0.482 51.315 52.037 -0.402 0.000 0.690 438 A CB 1.822 20.436 19.000 -0.643 0.000 1.287 438 A HN 0.457 nan 8.150 nan 0.000 0.402 439 V N 1.531 121.332 119.914 -0.188 0.000 3.041 439 V HA 0.306 4.425 4.120 -0.002 0.000 0.260 439 V C 0.539 176.587 176.094 -0.076 0.000 1.105 439 V CA 2.284 64.529 62.300 -0.093 0.000 1.125 439 V CB -0.689 31.076 31.823 -0.096 0.000 0.730 439 V HN 0.810 nan 8.190 nan 0.000 0.479 440 M N -1.491 118.027 119.600 -0.138 0.000 2.605 440 M HA 0.505 4.984 4.480 -0.002 0.000 0.281 440 M C -0.072 176.121 176.300 -0.178 0.000 1.166 440 M CA -0.041 55.199 55.300 -0.100 0.000 0.875 440 M CB 1.507 34.082 32.600 -0.041 0.000 1.732 440 M HN 0.133 nan 8.290 nan 0.000 0.504 441 G N 1.031 109.791 108.800 -0.067 0.000 2.630 441 G HA2 0.397 4.356 3.960 -0.002 0.000 0.236 441 G HA3 0.397 4.356 3.960 -0.002 0.000 0.236 441 G C 0.807 175.756 174.900 0.081 0.000 1.248 441 G CA 0.226 45.367 45.100 0.067 0.000 0.844 441 G HN 1.071 nan 8.290 nan 0.000 0.588 442 A N 0.674 123.592 122.820 0.163 0.000 1.892 442 A HA -0.057 4.261 4.320 -0.002 0.000 0.218 442 A C 1.456 179.073 177.584 0.055 0.000 1.188 442 A CA 1.948 54.114 52.037 0.215 0.000 0.631 442 A CB -0.637 18.488 19.000 0.208 0.000 0.822 442 A HN 0.865 nan 8.150 nan 0.000 0.447 443 E N -2.420 117.814 120.200 0.056 0.000 2.301 443 E HA 0.483 4.832 4.350 -0.002 0.000 0.275 443 E C 0.748 177.346 176.600 -0.003 0.000 1.030 443 E CA -0.315 56.097 56.400 0.021 0.000 0.852 443 E CB 0.990 30.713 29.700 0.037 0.000 1.060 443 E HN 0.796 nan 8.360 nan 0.000 0.401 444 G N 2.258 111.044 108.800 -0.023 0.000 2.358 444 G HA2 -0.404 3.554 3.960 -0.002 0.000 0.224 444 G HA3 -0.404 3.554 3.960 -0.002 0.000 0.224 444 G C 1.034 175.882 174.900 -0.086 0.000 1.073 444 G CA 0.423 45.506 45.100 -0.029 0.000 0.635 444 G HN 0.883 nan 8.290 nan 0.000 0.509 445 A N 0.699 123.407 122.820 -0.187 0.000 1.850 445 A HA 0.656 4.975 4.320 -0.002 0.000 0.212 445 A C 2.799 180.175 177.584 -0.347 0.000 1.208 445 A CA 2.725 54.528 52.037 -0.390 0.000 0.609 445 A CB -0.923 17.577 19.000 -0.834 0.000 0.860 445 A HN 1.737 nan 8.150 nan 0.000 0.448 446 A N 0.127 122.788 122.820 -0.265 0.000 1.969 446 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 446 A C 1.942 179.673 177.584 0.246 0.000 1.169 446 A CA 1.682 53.812 52.037 0.155 0.000 0.635 446 A CB -0.926 18.145 19.000 0.118 0.000 0.810 446 A HN 0.741 nan 8.150 nan 0.000 0.445 447 N N -0.228 118.510 118.700 0.063 0.000 2.069 447 N HA -0.162 4.577 4.740 -0.002 0.000 0.191 447 N C 1.604 177.145 175.510 0.051 0.000 1.031 447 N CA 1.777 54.862 53.050 0.059 0.000 0.852 447 N CB -0.100 38.396 38.487 0.014 0.000 1.018 447 N HN 0.219 nan 8.380 nan 0.000 0.423 448 V N 1.357 121.266 119.914 -0.008 0.000 2.323 448 V HA -0.160 3.959 4.120 -0.002 0.000 0.244 448 V C 2.286 178.337 176.094 -0.072 0.000 1.041 448 V CA 1.234 63.513 62.300 -0.036 0.000 1.025 448 V CB -0.407 31.380 31.823 -0.060 0.000 0.656 448 V HN 0.346 nan 8.190 nan 0.000 0.451 449 I N -1.227 119.262 120.570 -0.134 0.000 2.208 449 I HA -0.188 3.981 4.170 -0.002 0.000 0.245 449 I C 1.008 176.838 176.117 -0.478 0.000 1.097 449 I CA 1.535 62.628 61.300 -0.345 0.000 1.363 449 I CB -0.194 37.494 38.000 -0.521 0.000 1.051 449 I HN 0.189 nan 8.210 nan 0.000 0.413 468 I N 1.730 122.265 120.570 -0.058 0.000 2.179 468 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 468 I C 2.331 178.506 176.117 0.096 0.000 1.088 468 I CA 1.710 63.037 61.300 0.046 0.000 1.357 468 I CB -0.021 37.996 38.000 0.029 0.000 1.051 468 I HN 0.180 nan 8.210 nan 0.000 0.409 469 E N 1.313 121.538 120.200 0.041 0.000 2.077 469 E HA -0.284 4.065 4.350 -0.002 0.000 0.193 469 E C 2.005 178.633 176.600 0.046 0.000 0.989 469 E CA 1.587 58.012 56.400 0.041 0.000 0.800 469 E CB -0.151 29.554 29.700 0.008 0.000 0.746 469 E HN 0.444 nan 8.360 nan 0.000 0.452 470 E N -1.272 118.948 120.200 0.033 0.000 2.085 470 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 470 E C 1.909 178.559 176.600 0.082 0.000 0.994 470 E CA 1.209 57.628 56.400 0.032 0.000 0.801 470 E CB -0.333 29.375 29.700 0.014 0.000 0.743 470 E HN 0.458 nan 8.360 nan 0.000 0.453 471 Y N 1.066 121.401 120.300 0.057 0.000 2.184 471 Y HA -0.217 4.332 4.550 -0.002 0.000 0.290 471 Y C 2.505 178.469 175.900 0.108 0.000 1.129 471 Y CA 2.103 60.283 58.100 0.134 0.000 1.144 471 Y CB -0.357 38.222 38.460 0.199 0.000 0.995 471 Y HN 0.106 nan 8.280 nan 0.000 0.513 472 Q N 0.880 120.803 119.800 0.206 0.000 2.077 472 Q HA -0.258 4.080 4.340 -0.002 0.000 0.206 472 Q C 1.549 177.556 176.000 0.012 0.000 0.989 472 Q CA 2.642 58.514 55.803 0.116 0.000 0.853 472 Q CB -0.662 28.146 28.738 0.117 0.000 0.907 472 Q HN 0.680 nan 8.270 nan 0.000 0.418 473 N N -1.009 117.682 118.700 -0.015 0.000 2.354 473 N HA -0.001 4.738 4.740 -0.002 0.000 0.179 473 N C 1.401 176.836 175.510 -0.126 0.000 1.021 473 N CA 0.539 53.561 53.050 -0.046 0.000 0.887 473 N CB -0.084 38.378 38.487 -0.041 0.000 0.974 473 N HN 0.356 nan 8.380 nan 0.000 0.437 474 A N -0.155 122.523 122.820 -0.237 0.000 2.067 474 A HA 0.047 4.365 4.320 -0.002 0.000 0.217 474 A C 1.149 178.330 177.584 -0.673 0.000 1.156 474 A CA 1.037 52.786 52.037 -0.480 0.000 0.683 474 A CB -0.043 18.582 19.000 -0.625 0.000 0.808 474 A HN 0.201 nan 8.150 nan 0.000 0.455 475 F N -1.872 117.909 119.950 -0.281 0.000 2.671 475 F HA 0.192 4.718 4.527 -0.002 0.000 0.303 475 F C 1.405 177.084 175.800 -0.202 0.000 0.935 475 F CA -0.024 57.803 58.000 -0.288 0.000 1.136 475 F CB -0.087 38.607 39.000 -0.510 0.000 0.929 475 F HN 0.124 nan 8.300 nan 0.000 0.659 476 N N -0.433 118.275 118.700 0.014 0.000 2.314 476 N HA 0.022 4.760 4.740 -0.002 0.000 0.200 476 N C 0.389 175.909 175.510 0.016 0.000 1.135 476 N CA 0.129 53.174 53.050 -0.008 0.000 0.835 476 N CB 0.424 38.908 38.487 -0.004 0.000 0.989 476 N HN -0.013 nan 8.380 nan 0.000 0.478 477 T N 0.856 115.432 114.554 0.036 0.000 2.922 477 T HA 0.185 4.533 4.350 -0.002 0.000 0.285 477 T C -1.677 173.056 174.700 0.056 0.000 1.005 477 T CA -2.192 59.956 62.100 0.080 0.000 1.061 477 T CB 1.377 70.329 68.868 0.138 0.000 1.007 477 T HN -0.125 nan 8.240 nan 0.000 0.502 478 P HA -0.064 nan 4.420 nan 0.000 0.216 478 P C 0.533 177.734 177.300 -0.164 0.000 1.150 478 P CA 1.277 64.308 63.100 -0.116 0.000 0.837 478 P CB -0.054 31.508 31.700 -0.230 0.000 0.786 479 Y N -1.446 118.862 120.300 0.014 0.000 2.352 479 Y HA -0.110 4.439 4.550 -0.002 0.000 0.292 479 Y C 2.303 178.203 175.900 0.000 0.000 1.136 479 Y CA 0.600 58.704 58.100 0.008 0.000 1.227 479 Y CB -1.175 37.285 38.460 -0.001 0.000 0.991 479 Y HN -0.206 nan 8.280 nan 0.000 0.545 480 V N -0.527 119.460 119.914 0.122 0.000 2.346 480 V HA -0.247 3.872 4.120 -0.002 0.000 0.244 480 V C 2.495 178.622 176.094 0.054 0.000 1.037 480 V CA 1.498 63.839 62.300 0.069 0.000 1.029 480 V CB -1.160 30.690 31.823 0.044 0.000 0.663 480 V HN 0.429 nan 8.190 nan 0.000 0.454 481 A N 0.209 123.044 122.820 0.025 0.000 1.908 481 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 481 A C 2.395 179.987 177.584 0.014 0.000 1.181 481 A CA 2.336 54.377 52.037 0.007 0.000 0.627 481 A CB -0.793 18.186 19.000 -0.036 0.000 0.818 481 A HN 0.576 nan 8.150 nan 0.000 0.445 482 A N -0.354 122.468 122.820 0.004 0.000 1.930 482 A HA 0.221 4.540 4.320 -0.002 0.000 0.217 482 A C 2.487 180.094 177.584 0.038 0.000 1.175 482 A CA 1.879 53.922 52.037 0.010 0.000 0.627 482 A CB -0.964 18.027 19.000 -0.013 0.000 0.815 482 A HN 1.091 nan 8.150 nan 0.000 0.443 483 A N -0.583 122.270 122.820 0.056 0.000 1.940 483 A HA -0.147 4.171 4.320 -0.002 0.000 0.219 483 A C 2.073 179.683 177.584 0.043 0.000 1.176 483 A CA 1.393 53.462 52.037 0.054 0.000 0.631 483 A CB -0.349 18.683 19.000 0.054 0.000 0.814 483 A HN 0.340 nan 8.150 nan 0.000 0.446 484 R N -1.366 119.161 120.500 0.045 0.000 2.310 484 R HA 0.122 4.461 4.340 -0.002 0.000 0.202 484 R C 1.332 177.652 176.300 0.034 0.000 0.933 484 R CA 0.743 56.869 56.100 0.045 0.000 1.054 484 R CB -0.568 29.768 30.300 0.059 0.000 0.985 484 R HN 0.848 nan 8.270 nan 0.000 0.489 485 G N 1.003 109.820 108.800 0.028 0.000 2.159 485 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.256 485 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.256 485 G C 0.823 175.731 174.900 0.012 0.000 0.977 485 G CA 0.477 45.587 45.100 0.017 0.000 0.652 485 G HN 0.388 nan 8.290 nan 0.000 0.531 486 Q N -0.721 119.094 119.800 0.025 0.000 2.297 486 Q HA 0.223 4.562 4.340 -0.002 0.000 0.204 486 Q C 1.366 177.380 176.000 0.023 0.000 0.962 486 Q CA 1.459 57.287 55.803 0.042 0.000 0.879 486 Q CB 0.276 29.064 28.738 0.083 0.000 0.947 486 Q HN 1.094 nan 8.270 nan 0.000 0.462 487 V N -3.144 116.768 119.914 -0.003 0.000 2.914 487 V HA 0.285 4.404 4.120 -0.002 0.000 0.314 487 V C -0.121 175.941 176.094 -0.053 0.000 1.084 487 V CA -0.878 61.399 62.300 -0.037 0.000 0.963 487 V CB 2.013 33.826 31.823 -0.015 0.000 1.025 487 V HN -0.150 nan 8.190 nan 0.000 0.432 488 D N 1.001 121.328 120.400 -0.121 0.000 2.194 488 D HA 0.162 4.801 4.640 -0.002 0.000 0.204 488 D C 0.180 176.493 176.300 0.023 0.000 0.964 488 D CA 1.610 55.563 54.000 -0.079 0.000 0.846 488 D CB 0.340 41.030 40.800 -0.182 0.000 0.962 488 D HN 0.839 nan 8.370 nan 0.000 0.490 489 D N -1.481 118.962 120.400 0.072 0.000 2.648 489 D HA 0.175 4.814 4.640 -0.002 0.000 0.244 489 D C -1.540 174.829 176.300 0.114 0.000 1.244 489 D CA -0.599 53.477 54.000 0.127 0.000 0.772 489 D CB 1.917 42.855 40.800 0.230 0.000 1.379 489 D HN -0.340 nan 8.370 nan 0.000 0.428 490 V N 2.663 122.589 119.914 0.020 0.000 2.394 490 V HA 0.556 4.675 4.120 -0.002 0.000 0.282 490 V C 0.416 176.515 176.094 0.007 0.000 1.031 490 V CA -0.584 61.686 62.300 -0.051 0.000 0.881 490 V CB 0.788 32.426 31.823 -0.308 0.000 0.982 490 V HN 0.492 nan 8.190 nan 0.000 0.451 491 I N 0.318 120.914 120.570 0.044 0.000 2.846 491 I HA 0.683 4.852 4.170 -0.002 0.000 0.307 491 I C -0.451 175.586 176.117 -0.133 0.000 1.053 491 I CA -0.855 60.432 61.300 -0.021 0.000 1.050 491 I CB 2.050 40.035 38.000 -0.024 0.000 1.239 491 I HN 0.456 nan 8.210 nan 0.000 0.439 492 D N 4.875 125.173 120.400 -0.171 0.000 2.358 492 D HA 0.236 4.875 4.640 -0.002 0.000 0.258 492 D C -1.778 174.262 176.300 -0.433 0.000 1.223 492 D CA -2.147 51.701 54.000 -0.254 0.000 0.886 492 D CB 1.514 42.211 40.800 -0.172 0.000 1.120 492 D HN 0.315 nan 8.370 nan 0.000 0.482 493 P HA -0.183 nan 4.420 nan 0.000 0.218 493 P C 0.862 177.789 177.300 -0.622 0.000 1.146 493 P CA 1.688 63.974 63.100 -1.357 0.000 0.820 493 P CB 0.157 30.690 31.700 -1.944 0.000 0.778 494 A N -0.669 121.910 122.820 -0.401 0.000 2.121 494 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 494 A C 1.618 179.112 177.584 -0.150 0.000 1.154 494 A CA 1.583 53.486 52.037 -0.222 0.000 0.679 494 A CB -0.844 18.052 19.000 -0.173 0.000 0.795 494 A HN 0.117 nan 8.150 nan 0.000 0.458 495 D N -1.212 119.090 120.400 -0.164 0.000 2.349 495 D HA 0.034 4.673 4.640 -0.002 0.000 0.214 495 D C 1.419 177.659 176.300 -0.100 0.000 1.063 495 D CA 0.674 54.602 54.000 -0.120 0.000 0.847 495 D CB -0.110 40.613 40.800 -0.129 0.000 0.933 495 D HN 0.300 nan 8.370 nan 0.000 0.513 496 T N 1.001 115.529 114.554 -0.044 0.000 2.624 496 T HA -0.255 4.094 4.350 -0.002 0.000 0.268 496 T C 1.947 176.653 174.700 0.011 0.000 1.041 496 T CA 1.344 63.481 62.100 0.061 0.000 1.159 496 T CB 0.014 69.069 68.868 0.311 0.000 0.863 496 T HN 0.223 nan 8.240 nan 0.000 0.434 497 R N 0.871 121.379 120.500 0.012 0.000 2.083 497 R HA -0.098 4.241 4.340 -0.002 0.000 0.237 497 R C 2.618 178.901 176.300 -0.028 0.000 1.137 497 R CA 1.718 57.817 56.100 -0.002 0.000 0.951 497 R CB -0.206 30.085 30.300 -0.014 0.000 0.851 497 R HN 0.313 nan 8.270 nan 0.000 0.434 498 R N 0.233 120.704 120.500 -0.049 0.000 2.096 498 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 498 R C 1.810 178.068 176.300 -0.069 0.000 1.127 498 R CA 1.399 57.468 56.100 -0.052 0.000 0.968 498 R CB 0.056 30.322 30.300 -0.057 0.000 0.861 498 R HN 0.082 nan 8.270 nan 0.000 0.440 499 K N 0.627 120.937 120.400 -0.150 0.000 2.057 499 K HA -0.091 4.228 4.320 -0.002 0.000 0.206 499 K C 2.108 178.643 176.600 -0.109 0.000 1.050 499 K CA 1.228 57.344 56.287 -0.284 0.000 0.935 499 K CB -0.283 31.756 32.500 -0.769 0.000 0.715 499 K HN 0.307 nan 8.250 nan 0.000 0.439 500 I N 1.061 121.608 120.570 -0.039 0.000 2.179 500 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 500 I C 2.459 178.629 176.117 0.088 0.000 1.088 500 I CA 1.145 62.497 61.300 0.086 0.000 1.357 500 I CB -0.399 37.647 38.000 0.076 0.000 1.051 500 I HN 0.051 nan 8.210 nan 0.000 0.409 501 A N 0.258 123.104 122.820 0.043 0.000 1.883 501 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 501 A C 2.484 180.110 177.584 0.070 0.000 1.186 501 A CA 2.434 54.496 52.037 0.042 0.000 0.624 501 A CB -0.843 18.162 19.000 0.009 0.000 0.822 501 A HN 0.412 nan 8.150 nan 0.000 0.444 502 S N -0.097 115.643 115.700 0.066 0.000 2.368 502 S HA -0.014 4.454 4.470 -0.002 0.000 0.225 502 S C 2.300 176.991 174.600 0.151 0.000 1.030 502 S CA 1.172 59.425 58.200 0.088 0.000 0.999 502 S CB -0.508 62.733 63.200 0.069 0.000 0.844 502 S HN 0.812 nan 8.310 nan 0.000 0.459 503 A N 1.624 124.572 122.820 0.213 0.000 1.877 503 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 503 A C 2.124 179.907 177.584 0.332 0.000 1.186 503 A CA 1.145 53.382 52.037 0.333 0.000 0.620 503 A CB -0.782 18.435 19.000 0.362 0.000 0.822 503 A HN 0.443 nan 8.150 nan 0.000 0.443 504 L N -0.805 120.551 121.223 0.222 0.000 2.083 504 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 504 L C 2.724 179.702 176.870 0.181 0.000 1.083 504 L CA 1.270 56.227 54.840 0.194 0.000 0.752 504 L CB -0.456 41.681 42.059 0.130 0.000 0.899 504 L HN 0.349 nan 8.230 nan 0.000 0.433 505 E N 0.087 120.375 120.200 0.146 0.000 2.051 505 E HA -0.249 4.099 4.350 -0.002 0.000 0.192 505 E C 2.071 178.723 176.600 0.087 0.000 0.991 505 E CA 1.498 57.969 56.400 0.119 0.000 0.799 505 E CB -0.153 29.602 29.700 0.092 0.000 0.748 505 E HN 0.271 nan 8.360 nan 0.000 0.449 506 M N -0.572 119.064 119.600 0.060 0.000 2.132 506 M HA -0.148 4.331 4.480 -0.002 0.000 0.263 506 M C 1.359 177.547 176.300 -0.185 0.000 1.065 506 M CA 1.581 56.829 55.300 -0.086 0.000 1.122 506 M CB -0.621 31.880 32.600 -0.165 0.000 1.365 506 M HN 0.046 nan 8.290 nan 0.000 0.411 507 Y N -0.029 120.312 120.300 0.068 0.000 2.471 507 Y HA 0.381 4.930 4.550 -0.002 0.000 0.286 507 Y C 2.082 178.024 175.900 0.070 0.000 1.188 507 Y CA 0.390 58.527 58.100 0.062 0.000 1.286 507 Y CB -1.007 37.489 38.460 0.060 0.000 1.072 507 Y HN 0.375 nan 8.280 nan 0.000 0.517 508 A N -0.269 122.649 122.820 0.164 0.000 2.070 508 A HA -0.160 4.158 4.320 -0.002 0.000 0.220 508 A C 2.052 179.702 177.584 0.111 0.000 1.159 508 A CA 1.929 54.057 52.037 0.152 0.000 0.656 508 A CB -0.842 18.252 19.000 0.156 0.000 0.800 508 A HN 0.398 nan 8.150 nan 0.000 0.453 509 T N -2.747 111.851 114.554 0.073 0.000 3.145 509 T HA 0.232 4.581 4.350 -0.002 0.000 0.255 509 T C 0.467 175.200 174.700 0.054 0.000 1.039 509 T CA -0.194 61.934 62.100 0.047 0.000 0.928 509 T CB -0.349 68.526 68.868 0.012 0.000 1.029 509 T HN 0.393 nan 8.240 nan 0.000 0.554 510 K N 2.249 122.712 120.400 0.105 0.000 2.472 510 K HA 0.078 4.397 4.320 -0.002 0.000 0.280 510 K C -0.646 176.006 176.600 0.087 0.000 1.028 510 K CA -0.017 56.352 56.287 0.137 0.000 1.045 510 K CB 0.326 32.966 32.500 0.234 0.000 0.902 510 K HN 0.351 nan 8.250 nan 0.000 0.478 511 R N 4.061 124.602 120.500 0.068 0.000 2.472 511 R HA 0.122 4.460 4.340 -0.002 0.000 0.294 511 R C -0.931 175.393 176.300 0.040 0.000 1.243 511 R CA -0.544 55.583 56.100 0.044 0.000 1.023 511 R CB 1.456 31.774 30.300 0.030 0.000 1.157 511 R HN 0.560 nan 8.270 nan 0.000 0.530 512 Q N 2.516 122.337 119.800 0.035 0.000 2.290 512 Q HA 0.264 4.603 4.340 -0.002 0.000 0.259 512 Q C -0.621 175.385 176.000 0.010 0.000 0.941 512 Q CA -0.563 55.255 55.803 0.025 0.000 0.912 512 Q CB 1.472 30.224 28.738 0.023 0.000 1.244 512 Q HN 0.590 nan 8.270 nan 0.000 0.441 513 T N 2.103 116.661 114.554 0.007 0.000 2.882 513 T HA 0.588 4.937 4.350 -0.002 0.000 0.287 513 T C -0.194 174.502 174.700 -0.006 0.000 0.992 513 T CA -0.942 61.158 62.100 -0.000 0.000 1.076 513 T CB 1.234 70.103 68.868 0.001 0.000 0.961 513 T HN 0.434 nan 8.240 nan 0.000 0.490 514 R N 1.803 122.296 120.500 -0.011 0.000 2.803 514 R HA 0.556 4.895 4.340 -0.002 0.000 0.276 514 R C -2.719 173.573 176.300 -0.014 0.000 0.978 514 R CA -2.139 53.951 56.100 -0.016 0.000 0.939 514 R CB 0.443 30.729 30.300 -0.023 0.000 1.179 514 R HN 0.551 nan 8.270 nan 0.000 0.472 515 P HA 0.145 nan 4.420 nan 0.000 0.268 515 P C -0.762 176.531 177.300 -0.013 0.000 1.205 515 P CA -0.163 62.929 63.100 -0.013 0.000 0.771 515 P CB 0.493 32.186 31.700 -0.012 0.000 0.858 516 A N 3.367 126.179 122.820 -0.013 0.000 2.477 516 A HA 0.459 4.777 4.320 -0.002 0.000 0.246 516 A C 0.348 177.919 177.584 -0.022 0.000 1.078 516 A CA 0.323 52.350 52.037 -0.016 0.000 0.770 516 A CB -0.257 18.734 19.000 -0.015 0.000 1.011 516 A HN 0.667 nan 8.150 nan 0.000 0.494 517 K N 1.175 121.558 120.400 -0.028 0.000 2.625 517 K HA 0.362 4.681 4.320 -0.002 0.000 0.284 517 K C -0.354 176.205 176.600 -0.070 0.000 0.984 517 K CA -0.917 55.339 56.287 -0.052 0.000 0.865 517 K CB 1.099 33.576 32.500 -0.038 0.000 1.468 517 K HN 0.314 nan 8.250 nan 0.000 0.407 518 K N -0.052 120.256 120.400 -0.153 0.000 2.057 518 K HA -0.082 4.237 4.320 -0.002 0.000 0.206 518 K C -0.127 176.425 176.600 -0.081 0.000 1.050 518 K CA 1.958 58.150 56.287 -0.159 0.000 0.935 518 K CB -0.271 32.046 32.500 -0.305 0.000 0.715 518 K HN 0.819 nan 8.250 nan 0.000 0.439 519 H N -4.387 114.701 119.070 0.030 0.000 2.951 519 H HA 0.361 4.916 4.556 -0.002 0.000 0.292 519 H C -0.351 175.037 175.328 0.099 0.000 1.412 519 H CA -0.716 55.366 56.048 0.056 0.000 1.206 519 H CB 0.199 29.986 29.762 0.042 0.000 1.862 519 H HN 0.046 nan 8.280 nan 0.000 0.502 520 G N -0.505 108.526 108.800 0.385 0.000 2.563 520 G HA2 0.226 4.184 3.960 -0.002 0.000 0.283 520 G HA3 0.226 4.184 3.960 -0.002 0.000 0.283 520 G C -0.506 174.653 174.900 0.433 0.000 1.309 520 G CA -0.646 44.700 45.100 0.410 0.000 1.022 520 G HN 0.760 nan 8.290 nan 0.000 0.501 521 N N -0.183 118.703 118.700 0.310 0.000 2.949 521 N HA 0.122 4.861 4.740 -0.002 0.000 0.243 521 N C -0.990 174.387 175.510 -0.222 0.000 1.113 521 N CA -0.685 52.423 53.050 0.096 0.000 0.980 521 N CB -0.149 38.384 38.487 0.077 0.000 1.256 521 N HN 0.265 nan 8.380 nan 0.000 0.508 522 F N 3.652 123.250 119.950 -0.587 0.000 2.541 522 F HA 0.279 4.805 4.527 -0.002 0.000 0.378 522 F C -1.585 173.908 175.800 -0.512 0.000 1.068 522 F CA -1.205 56.192 58.000 -1.005 0.000 1.199 522 F CB 0.534 39.130 39.000 -0.673 0.000 1.091 522 F HN 0.368 nan 8.300 nan 0.000 0.555 523 P HA -0.007 nan 4.420 nan 0.000 0.265 523 P C -0.672 176.300 177.300 -0.546 0.000 1.187 523 P CA -0.155 62.566 63.100 -0.631 0.000 0.766 523 P CB 0.426 31.758 31.700 -0.614 0.000 0.820 524 C N 0.000 119.102 119.300 -0.330 0.000 2.653 524 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 524 C CA 0.000 58.874 59.018 -0.239 0.000 1.963 524 C CB 0.000 27.656 27.740 -0.140 0.000 2.134 524 C HN 0.000 nan 8.230 nan 0.000 0.568