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 1x0u_1_B DATA FIRST_RESID 6 DATA SEQUENCE KPPVEKLIEE LRQLKEKAYK GGGDERIQFQ HSKGKLTARE RLALLFDDGK DATA SEQUENCE FNEIMTFATT RATEFGLDKQ RFYGDGVVTG WGKVDGRTVF AYAQDFTVLG DATA SEQUENCE GSLGETHANK IVRAYELALK VGAPVVGIND SGGARIQEGA LSLEGYGAVF DATA SEQUENCE KMNVMASGVI PQITIMAGPA AGGAVYSPAL TDFIIMIKGD AYYMFVTGPE DATA SEQUENCE ITKVVLGEEV SFQDLGGAVV HATKSGVVHF MVDSEQEAIN LTKRLLSYLP DATA SEQUENCE SNNMEEPPYI DTGDPADRDA TGVEQIVPND AAKPYNMREI IYKIVDNGEF DATA SEQUENCE LEVHKHWAQN IIVGFARIAG NVVGIVANNP EEFGGSIDID AADKAARFIR DATA SEQUENCE FCDAFNIPLI SLVDTPGYVP GTDQEYKGII RHGAKMLYAF AEATVPKITV DATA SEQUENCE IVRKSYGGAH IAMSIKSLGA DLVYAWPTAE IAVTGPEGAV RILYRKEIQQ DATA SEQUENCE ASNPDDVLKQ RIAEYRKLFA NPYWAAEKGL VDDVIEPKDT RRVIVAGLEM DATA SEQUENCE LKTKREYRYP KKHGNIPL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.598 176.600 -0.004 0.000 0.988 6 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 6 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 7 P HA 0.080 nan 4.420 nan 0.000 0.216 7 P C -1.550 175.749 177.300 -0.002 0.000 1.156 7 P CA 0.808 63.907 63.100 -0.003 0.000 0.855 7 P CB -1.197 30.502 31.700 -0.002 0.000 0.786 8 P HA -0.058 nan 4.420 nan 0.000 0.264 8 P C 1.293 178.592 177.300 -0.001 0.000 1.179 8 P CA 0.203 63.303 63.100 -0.001 0.000 0.763 8 P CB 1.285 32.984 31.700 -0.001 0.000 0.806 9 V N 2.457 122.371 119.914 -0.000 0.000 2.515 9 V HA -0.231 3.890 4.120 0.002 0.000 0.250 9 V C 2.161 178.255 176.094 0.001 0.000 1.058 9 V CA 2.077 64.377 62.300 0.000 0.000 1.064 9 V CB -0.852 30.972 31.823 0.001 0.000 0.675 9 V HN 0.501 nan 8.190 nan 0.000 0.461 10 E N -0.015 120.185 120.200 0.001 0.000 2.110 10 E HA -0.204 4.147 4.350 0.002 0.000 0.193 10 E C 2.284 178.884 176.600 0.001 0.000 0.988 10 E CA 1.403 57.804 56.400 0.001 0.000 0.804 10 E CB -0.213 29.488 29.700 0.000 0.000 0.745 10 E HN 0.529 nan 8.360 nan 0.000 0.458 11 K N 0.046 120.447 120.400 0.000 0.000 2.062 11 K HA 0.010 4.331 4.320 0.002 0.000 0.205 11 K C 2.083 178.683 176.600 -0.000 0.000 1.051 11 K CA 0.617 56.904 56.287 0.000 0.000 0.941 11 K CB -0.115 32.385 32.500 -0.001 0.000 0.719 11 K HN 0.114 nan 8.250 nan 0.000 0.440 12 L N 1.012 122.234 121.223 -0.001 0.000 2.043 12 L HA -0.222 4.118 4.340 0.002 0.000 0.212 12 L C 2.431 179.301 176.870 0.000 0.000 1.075 12 L CA 1.123 55.961 54.840 -0.003 0.000 0.752 12 L CB -0.617 41.440 42.059 -0.003 0.000 0.891 12 L HN 0.298 nan 8.230 nan 0.000 0.432 13 I N -3.073 117.499 120.570 0.004 0.000 2.761 13 I HA -0.095 4.076 4.170 0.002 0.000 0.261 13 I C 2.297 178.419 176.117 0.009 0.000 1.198 13 I CA 1.278 62.583 61.300 0.008 0.000 1.482 13 I CB -0.393 37.612 38.000 0.008 0.000 1.100 13 I HN 0.051 nan 8.210 nan 0.000 0.445 14 E N 1.513 121.716 120.200 0.006 0.000 2.072 14 E HA -0.257 4.094 4.350 0.002 0.000 0.190 14 E C 2.056 178.662 176.600 0.010 0.000 0.982 14 E CA 1.468 57.872 56.400 0.007 0.000 0.803 14 E CB -0.152 29.551 29.700 0.004 0.000 0.755 14 E HN 0.784 nan 8.360 nan 0.000 0.453 15 E N 0.324 120.528 120.200 0.006 0.000 2.077 15 E HA -0.158 4.193 4.350 0.002 0.000 0.193 15 E C 2.189 178.793 176.600 0.007 0.000 0.989 15 E CA 0.647 57.049 56.400 0.004 0.000 0.800 15 E CB -0.144 29.552 29.700 -0.006 0.000 0.746 15 E HN 0.168 nan 8.360 nan 0.000 0.452 16 L N 1.273 122.501 121.223 0.009 0.000 2.046 16 L HA -0.165 4.176 4.340 0.002 0.000 0.208 16 L C 2.241 179.147 176.870 0.061 0.000 1.077 16 L CA 1.755 56.611 54.840 0.028 0.000 0.747 16 L CB -0.636 41.446 42.059 0.038 0.000 0.896 16 L HN 0.173 nan 8.230 nan 0.000 0.432 17 R N -0.589 119.936 120.500 0.042 0.000 2.096 17 R HA -0.182 4.158 4.340 0.002 0.000 0.235 17 R C 2.264 178.593 176.300 0.048 0.000 1.127 17 R CA 1.642 57.765 56.100 0.039 0.000 0.968 17 R CB -0.173 30.135 30.300 0.014 0.000 0.861 17 R HN 0.561 nan 8.270 nan 0.000 0.440 18 Q N 0.210 120.037 119.800 0.045 0.000 2.119 18 Q HA -0.076 4.265 4.340 0.002 0.000 0.201 18 Q C 2.157 178.212 176.000 0.092 0.000 0.972 18 Q CA 1.054 56.890 55.803 0.055 0.000 0.847 18 Q CB 0.055 28.817 28.738 0.040 0.000 0.903 18 Q HN 0.350 nan 8.270 nan 0.000 0.433 19 L N 0.183 121.459 121.223 0.088 0.000 2.056 19 L HA -0.184 4.157 4.340 0.002 0.000 0.207 19 L C 2.283 179.292 176.870 0.233 0.000 1.078 19 L CA 0.871 55.780 54.840 0.115 0.000 0.749 19 L CB -0.285 41.731 42.059 -0.072 0.000 0.901 19 L HN 0.081 nan 8.230 nan 0.000 0.433 20 K N 0.594 121.146 120.400 0.254 0.000 2.020 20 K HA -0.255 4.066 4.320 0.002 0.000 0.212 20 K C 1.972 178.782 176.600 0.350 0.000 1.050 20 K CA 1.695 58.180 56.287 0.331 0.000 0.929 20 K CB -0.301 32.344 32.500 0.242 0.000 0.714 20 K HN 0.248 nan 8.250 nan 0.000 0.443 21 E N 0.073 120.375 120.200 0.171 0.000 2.153 21 E HA -0.264 4.086 4.350 0.002 0.000 0.194 21 E C 1.693 178.413 176.600 0.199 0.000 0.988 21 E CA 1.376 57.838 56.400 0.103 0.000 0.811 21 E CB -0.013 29.700 29.700 0.021 0.000 0.746 21 E HN 0.094 nan 8.360 nan 0.000 0.466 22 K N 0.826 121.362 120.400 0.227 0.000 2.025 22 K HA -0.032 4.289 4.320 0.002 0.000 0.207 22 K C 1.784 178.588 176.600 0.341 0.000 1.049 22 K CA 1.672 58.112 56.287 0.255 0.000 0.933 22 K CB -0.588 32.071 32.500 0.264 0.000 0.714 22 K HN 0.138 nan 8.250 nan 0.000 0.438 23 A N -0.532 122.542 122.820 0.423 0.000 1.968 23 A HA -0.044 4.276 4.320 0.002 0.000 0.217 23 A C 2.094 179.836 177.584 0.262 0.000 1.169 23 A CA 1.110 53.404 52.037 0.429 0.000 0.638 23 A CB -0.918 18.321 19.000 0.397 0.000 0.812 23 A HN 0.437 nan 8.150 nan 0.000 0.446 24 Y N 0.425 120.795 120.300 0.118 0.000 2.193 24 Y HA -0.240 4.312 4.550 0.003 0.000 0.285 24 Y C 2.276 178.214 175.900 0.064 0.000 1.166 24 Y CA 2.042 60.178 58.100 0.061 0.000 1.181 24 Y CB -0.088 38.396 38.460 0.041 0.000 0.976 24 Y HN 0.258 nan 8.280 nan 0.000 0.520 25 K N -0.222 120.323 120.400 0.242 0.000 2.362 25 K HA 0.019 4.340 4.320 0.002 0.000 0.200 25 K C 1.595 178.261 176.600 0.109 0.000 1.046 25 K CA 0.473 56.855 56.287 0.159 0.000 0.952 25 K CB -0.388 32.205 32.500 0.154 0.000 0.753 25 K HN 0.472 nan 8.250 nan 0.000 0.466 26 G N 0.474 109.347 108.800 0.122 0.000 2.596 26 G HA2 -0.395 3.566 3.960 0.002 0.000 0.304 26 G HA3 -0.395 3.566 3.960 0.002 0.000 0.304 26 G C 0.944 175.863 174.900 0.032 0.000 1.189 26 G CA 0.143 45.279 45.100 0.059 0.000 0.986 26 G HN 0.378 nan 8.290 nan 0.000 0.548 27 G N 0.619 109.323 108.800 -0.161 0.000 2.598 27 G HA2 0.532 4.493 3.960 0.002 0.000 0.215 27 G HA3 0.532 4.493 3.960 0.002 0.000 0.215 27 G C 1.258 176.173 174.900 0.025 0.000 1.131 27 G CA 1.703 46.631 45.100 -0.287 0.000 0.785 27 G HN 2.513 nan 8.290 nan 0.000 0.539 28 G N -0.860 107.978 108.800 0.064 0.000 2.375 28 G HA2 -0.040 3.921 3.960 0.002 0.000 0.663 28 G HA3 -0.040 3.921 3.960 0.002 0.000 0.663 28 G C -0.046 174.893 174.900 0.066 0.000 1.391 28 G CA 0.023 45.179 45.100 0.092 0.000 0.949 28 G HN -0.067 nan 8.290 nan 0.000 0.646 29 D N -0.361 120.081 120.400 0.071 0.000 2.178 29 D HA -0.106 4.535 4.640 0.002 0.000 0.201 29 D C 2.056 178.393 176.300 0.061 0.000 0.980 29 D CA 1.306 55.343 54.000 0.061 0.000 0.842 29 D CB 0.213 41.052 40.800 0.065 0.000 0.948 29 D HN 0.517 nan 8.370 nan 0.000 0.472 30 E N 1.045 121.284 120.200 0.065 0.000 2.072 30 E HA -0.151 4.200 4.350 0.002 0.000 0.191 30 E C 1.943 178.599 176.600 0.093 0.000 0.985 30 E CA 0.645 57.086 56.400 0.069 0.000 0.801 30 E CB 0.238 29.969 29.700 0.052 0.000 0.750 30 E HN 0.065 nan 8.360 nan 0.000 0.452 31 R N 0.804 121.357 120.500 0.088 0.000 2.075 31 R HA -0.121 4.220 4.340 0.002 0.000 0.232 31 R C 2.629 179.002 176.300 0.121 0.000 1.126 31 R CA 1.229 57.409 56.100 0.134 0.000 0.963 31 R CB -1.383 28.963 30.300 0.077 0.000 0.858 31 R HN 0.408 nan 8.270 nan 0.000 0.435 32 I N -0.132 120.451 120.570 0.022 0.000 2.493 32 I HA -0.172 3.999 4.170 0.002 0.000 0.254 32 I C 2.299 178.318 176.117 -0.164 0.000 1.160 32 I CA 1.449 62.678 61.300 -0.119 0.000 1.445 32 I CB -0.469 37.435 38.000 -0.160 0.000 1.086 32 I HN 0.086 nan 8.210 nan 0.000 0.433 33 Q N 0.007 119.822 119.800 0.025 0.000 2.050 33 Q HA -0.228 4.113 4.340 0.002 0.000 0.202 33 Q C 2.170 178.286 176.000 0.193 0.000 0.980 33 Q CA 1.931 57.807 55.803 0.122 0.000 0.840 33 Q CB -0.341 28.476 28.738 0.132 0.000 0.898 33 Q HN 0.592 nan 8.270 nan 0.000 0.424 34 F N 1.561 121.528 119.950 0.027 0.000 2.134 34 F HA -0.210 4.318 4.527 0.001 0.000 0.299 34 F C 2.326 178.144 175.800 0.030 0.000 1.097 34 F CA 2.008 60.034 58.000 0.044 0.000 1.264 34 F CB -0.664 38.374 39.000 0.063 0.000 1.001 34 F HN 0.187 nan 8.300 nan 0.000 0.479 35 Q N -0.358 119.416 119.800 -0.042 0.000 2.096 35 Q HA -0.247 4.094 4.340 0.002 0.000 0.204 35 Q C 2.098 178.034 176.000 -0.105 0.000 0.982 35 Q CA 2.362 58.052 55.803 -0.188 0.000 0.850 35 Q CB -0.706 27.948 28.738 -0.139 0.000 0.901 35 Q HN 0.684 nan 8.270 nan 0.000 0.422 36 H N -0.905 118.138 119.070 -0.046 0.000 2.423 36 H HA -0.040 4.517 4.556 0.002 0.000 0.297 36 H C 2.200 177.496 175.328 -0.053 0.000 1.075 36 H CA 0.871 56.895 56.048 -0.040 0.000 1.342 36 H CB 0.194 29.957 29.762 0.002 0.000 1.395 36 H HN 0.505 nan 8.280 nan 0.000 0.530 37 S N 1.032 116.783 115.700 0.086 0.000 2.423 37 S HA -0.120 4.351 4.470 0.002 0.000 0.231 37 S C 1.682 176.251 174.600 -0.052 0.000 1.014 37 S CA 0.867 59.093 58.200 0.044 0.000 0.965 37 S CB -0.064 63.211 63.200 0.125 0.000 0.785 37 S HN 0.353 nan 8.310 nan 0.000 0.495 38 K N 0.921 121.224 120.400 -0.162 0.000 2.486 38 K HA 0.218 4.539 4.320 0.002 0.000 0.194 38 K C 1.242 177.732 176.600 -0.184 0.000 1.033 38 K CA 0.413 56.558 56.287 -0.237 0.000 1.004 38 K CB -0.350 31.910 32.500 -0.401 0.000 0.798 38 K HN 0.591 nan 8.250 nan 0.000 0.495 39 G N 1.930 110.667 108.800 -0.104 0.000 2.131 39 G HA2 -0.260 3.701 3.960 0.002 0.000 0.223 39 G HA3 -0.260 3.701 3.960 0.002 0.000 0.223 39 G C -0.529 174.328 174.900 -0.071 0.000 0.990 39 G CA -0.131 44.918 45.100 -0.085 0.000 0.671 39 G HN 0.268 nan 8.290 nan 0.000 0.521 40 K N -0.029 120.345 120.400 -0.045 0.000 2.207 40 K HA 0.748 5.069 4.320 0.002 0.000 0.255 40 K C 0.647 177.310 176.600 0.106 0.000 0.941 40 K CA -0.905 55.375 56.287 -0.012 0.000 0.825 40 K CB 1.980 34.447 32.500 -0.054 0.000 1.119 40 K HN 0.149 nan 8.250 nan 0.000 0.430 41 L N 1.332 122.601 121.223 0.076 0.000 2.468 41 L HA 0.262 4.602 4.340 0.002 0.000 0.254 41 L C 0.974 177.885 176.870 0.069 0.000 1.171 41 L CA -0.509 54.408 54.840 0.129 0.000 0.809 41 L CB 0.624 42.714 42.059 0.051 0.000 1.155 41 L HN 0.783 nan 8.230 nan 0.000 0.473 42 T N -2.295 112.298 114.554 0.064 0.000 2.847 42 T HA 0.391 4.742 4.350 0.002 0.000 0.279 42 T C 1.043 175.735 174.700 -0.012 0.000 0.984 42 T CA -0.211 61.885 62.100 -0.007 0.000 0.988 42 T CB 1.463 70.317 68.868 -0.022 0.000 1.040 42 T HN 0.625 nan 8.240 nan 0.000 0.528 43 A N 1.036 123.838 122.820 -0.029 0.000 1.892 43 A HA -0.128 4.193 4.320 0.002 0.000 0.218 43 A C 2.541 180.068 177.584 -0.096 0.000 1.188 43 A CA 1.557 53.558 52.037 -0.060 0.000 0.631 43 A CB -0.833 18.130 19.000 -0.061 0.000 0.822 43 A HN 0.901 nan 8.150 nan 0.000 0.447 44 R N -0.547 119.903 120.500 -0.083 0.000 2.115 44 R HA -0.107 4.234 4.340 0.002 0.000 0.230 44 R C 2.117 178.392 176.300 -0.042 0.000 1.111 44 R CA 1.485 57.531 56.100 -0.090 0.000 0.976 44 R CB -0.278 30.000 30.300 -0.036 0.000 0.870 44 R HN 0.696 nan 8.270 nan 0.000 0.445 45 E N 0.187 120.385 120.200 -0.004 0.000 2.106 45 E HA -0.154 4.197 4.350 0.002 0.000 0.192 45 E C 2.069 178.657 176.600 -0.021 0.000 0.984 45 E CA 0.930 57.338 56.400 0.014 0.000 0.806 45 E CB 0.067 29.802 29.700 0.059 0.000 0.750 45 E HN 0.266 nan 8.360 nan 0.000 0.458 46 R N 0.447 120.921 120.500 -0.042 0.000 2.066 46 R HA -0.071 4.269 4.340 0.002 0.000 0.232 46 R C 2.459 178.702 176.300 -0.096 0.000 1.131 46 R CA 0.920 56.979 56.100 -0.069 0.000 0.955 46 R CB -0.286 29.969 30.300 -0.076 0.000 0.851 46 R HN 0.147 nan 8.270 nan 0.000 0.432 47 L N 0.203 121.356 121.223 -0.117 0.000 2.046 47 L HA -0.176 4.165 4.340 0.002 0.000 0.208 47 L C 2.663 179.543 176.870 0.017 0.000 1.077 47 L CA 1.254 56.032 54.840 -0.104 0.000 0.747 47 L CB -0.625 41.234 42.059 -0.332 0.000 0.896 47 L HN 0.288 nan 8.230 nan 0.000 0.432 48 A N 0.093 122.908 122.820 -0.008 0.000 1.940 48 A HA -0.190 4.131 4.320 0.002 0.000 0.219 48 A C 2.225 179.820 177.584 0.018 0.000 1.176 48 A CA 1.548 53.605 52.037 0.033 0.000 0.631 48 A CB -0.632 18.381 19.000 0.022 0.000 0.814 48 A HN 0.394 nan 8.150 nan 0.000 0.446 49 L N -1.377 119.829 121.223 -0.027 0.000 2.072 49 L HA -0.103 4.238 4.340 0.002 0.000 0.205 49 L C 2.535 179.345 176.870 -0.100 0.000 1.079 49 L CA 0.938 55.746 54.840 -0.054 0.000 0.752 49 L CB -0.553 41.465 42.059 -0.067 0.000 0.906 49 L HN 0.455 nan 8.230 nan 0.000 0.436 50 L N -0.391 120.731 121.223 -0.168 0.000 1.994 50 L HA -0.054 4.287 4.340 0.002 0.000 0.208 50 L C 0.692 177.311 176.870 -0.419 0.000 1.071 50 L CA 1.483 56.112 54.840 -0.352 0.000 0.745 50 L CB -0.375 41.355 42.059 -0.548 0.000 0.892 50 L HN -0.174 nan 8.230 nan 0.000 0.431 51 F N 0.681 120.610 119.950 -0.035 0.000 2.382 51 F HA 0.216 4.743 4.527 0.000 0.000 0.331 51 F C 0.702 176.496 175.800 -0.012 0.000 1.121 51 F CA -1.012 56.986 58.000 -0.003 0.000 1.183 51 F CB -0.090 38.937 39.000 0.045 0.000 1.207 51 F HN -0.041 nan 8.300 nan 0.000 0.555 52 D N 2.243 122.766 120.400 0.205 0.000 2.458 52 D HA -0.010 4.630 4.640 0.002 0.000 0.243 52 D C 0.325 176.677 176.300 0.086 0.000 1.146 52 D CA 0.637 54.697 54.000 0.101 0.000 0.877 52 D CB 0.143 40.993 40.800 0.084 0.000 1.176 52 D HN 0.462 nan 8.370 nan 0.000 0.461 53 D N 1.776 122.206 120.400 0.048 0.000 2.931 53 D HA -0.218 4.423 4.640 0.002 0.000 0.228 53 D C 1.143 177.469 176.300 0.044 0.000 1.180 53 D CA 1.239 55.259 54.000 0.033 0.000 0.784 53 D CB -1.184 39.628 40.800 0.021 0.000 1.093 53 D HN 0.851 nan 8.370 nan 0.000 0.421 54 G N -0.049 108.796 108.800 0.074 0.000 2.180 54 G HA2 -0.402 3.559 3.960 0.002 0.000 0.263 54 G HA3 -0.402 3.559 3.960 0.002 0.000 0.263 54 G C 0.277 175.228 174.900 0.085 0.000 0.989 54 G CA 1.030 46.183 45.100 0.088 0.000 0.692 54 G HN 0.491 nan 8.290 nan 0.000 0.526 55 K N -0.585 119.852 120.400 0.060 0.000 2.322 55 K HA 0.558 4.879 4.320 0.002 0.000 0.283 55 K C -0.762 175.783 176.600 -0.091 0.000 1.042 55 K CA -0.355 55.919 56.287 -0.022 0.000 0.958 55 K CB 0.721 33.184 32.500 -0.063 0.000 0.984 55 K HN 0.155 nan 8.250 nan 0.000 0.473 56 F N 2.530 122.255 119.950 -0.374 0.000 2.573 56 F HA 0.282 4.810 4.527 0.001 0.000 0.316 56 F C -1.120 174.287 175.800 -0.655 0.000 1.148 56 F CA -1.007 56.620 58.000 -0.623 0.000 0.940 56 F CB 1.386 40.086 39.000 -0.500 0.000 1.214 56 F HN 0.448 nan 8.300 nan 0.000 0.448 57 N N 4.429 122.205 118.700 -1.540 0.000 2.420 57 N HA 0.223 4.964 4.740 0.002 0.000 0.249 57 N C -0.967 173.721 175.510 -1.369 0.000 1.033 57 N CA -0.528 51.646 53.050 -1.461 0.000 0.944 57 N CB 1.116 38.247 38.487 -2.260 0.000 1.113 57 N HN 0.590 nan 8.380 nan 0.000 0.502 58 E N 1.957 121.735 120.200 -0.703 0.000 2.283 58 E HA 0.455 4.806 4.350 0.002 0.000 0.271 58 E C -0.424 176.029 176.600 -0.245 0.000 1.031 58 E CA -0.693 55.476 56.400 -0.385 0.000 0.868 58 E CB 1.069 30.638 29.700 -0.219 0.000 1.094 58 E HN 0.537 nan 8.360 nan 0.000 0.401 59 I N -0.302 120.205 120.570 -0.105 0.000 2.689 59 I HA 0.375 4.546 4.170 0.002 0.000 0.299 59 I C -0.157 175.946 176.117 -0.024 0.000 1.059 59 I CA -1.169 60.122 61.300 -0.015 0.000 1.055 59 I CB 1.589 39.647 38.000 0.096 0.000 1.243 59 I HN 0.649 nan 8.210 nan 0.000 0.425 60 M N 2.499 122.091 119.600 -0.013 0.000 2.175 60 M HA -0.213 4.268 4.480 0.002 0.000 0.192 60 M C 1.085 177.352 176.300 -0.055 0.000 0.473 60 M CA 1.044 56.344 55.300 -0.001 0.000 0.414 60 M CB -1.395 31.224 32.600 0.031 0.000 1.069 60 M HN 1.019 nan 8.290 nan 0.000 0.933 61 T N -1.847 112.596 114.554 -0.186 0.000 2.995 61 T HA -0.015 4.336 4.350 0.002 0.000 0.269 61 T C 0.815 175.311 174.700 -0.339 0.000 1.091 61 T CA 1.405 63.298 62.100 -0.345 0.000 1.128 61 T CB -0.000 68.515 68.868 -0.587 0.000 0.891 61 T HN 0.541 nan 8.240 nan 0.000 0.492 62 F N 1.545 121.470 119.950 -0.042 0.000 2.678 62 F HA 0.613 5.141 4.527 0.001 0.000 0.305 62 F C 1.403 177.280 175.800 0.128 0.000 1.090 62 F CA -1.243 56.737 58.000 -0.034 0.000 1.272 62 F CB -0.510 38.373 39.000 -0.196 0.000 1.060 62 F HN 0.156 nan 8.300 nan 0.000 0.576 63 A N 1.333 124.293 122.820 0.233 0.000 2.566 63 A HA 0.367 4.687 4.320 0.002 0.000 0.245 63 A C 0.740 178.443 177.584 0.198 0.000 1.056 63 A CA 0.706 52.853 52.037 0.183 0.000 0.757 63 A CB -0.584 18.481 19.000 0.108 0.000 0.979 63 A HN 0.321 nan 8.150 nan 0.000 0.508 64 T N -0.064 114.595 114.554 0.175 0.000 2.926 64 T HA 0.628 4.979 4.350 0.002 0.000 0.289 64 T C 0.300 175.052 174.700 0.087 0.000 1.054 64 T CA -0.054 62.129 62.100 0.137 0.000 1.015 64 T CB 1.257 70.186 68.868 0.103 0.000 1.167 64 T HN 0.820 nan 8.240 nan 0.000 0.526 65 T N -0.227 114.370 114.554 0.072 0.000 2.903 65 T HA 0.216 4.566 4.350 0.002 0.000 0.314 65 T C 0.885 175.605 174.700 0.032 0.000 1.078 65 T CA -0.220 61.910 62.100 0.051 0.000 1.114 65 T CB 0.186 69.084 68.868 0.050 0.000 0.987 65 T HN 0.682 nan 8.240 nan 0.000 0.548 66 R N 2.042 122.558 120.500 0.027 0.000 2.437 66 R HA 0.383 4.724 4.340 0.002 0.000 0.257 66 R C 0.852 177.161 176.300 0.015 0.000 0.927 66 R CA -0.336 55.775 56.100 0.018 0.000 1.078 66 R CB 0.414 30.726 30.300 0.019 0.000 1.161 66 R HN 0.634 nan 8.270 nan 0.000 0.529 67 A N 0.801 123.634 122.820 0.021 0.000 2.425 67 A HA 0.111 4.431 4.320 0.002 0.000 0.242 67 A C 0.850 178.448 177.584 0.022 0.000 1.077 67 A CA 0.468 52.522 52.037 0.029 0.000 0.781 67 A CB 0.557 19.585 19.000 0.046 0.000 1.020 67 A HN 0.116 nan 8.150 nan 0.000 0.494 68 T N 0.420 114.985 114.554 0.018 0.000 3.091 68 T HA 0.217 4.568 4.350 0.002 0.000 0.277 68 T C 0.115 174.806 174.700 -0.014 0.000 0.996 68 T CA 0.067 62.166 62.100 -0.002 0.000 0.897 68 T CB -0.383 68.475 68.868 -0.015 0.000 1.109 68 T HN 0.762 nan 8.240 nan 0.000 0.534 69 E N 0.231 120.443 120.200 0.020 0.000 2.214 69 E HA 0.475 4.826 4.350 0.002 0.000 0.274 69 E C -0.594 176.067 176.600 0.103 0.000 0.977 69 E CA -1.041 55.334 56.400 -0.043 0.000 0.827 69 E CB 0.840 30.526 29.700 -0.024 0.000 1.130 69 E HN 0.284 nan 8.360 nan 0.000 0.394 70 F N 1.320 121.269 119.950 -0.002 0.000 3.074 70 F HA -0.241 4.287 4.527 0.001 0.000 0.289 70 F C 1.169 176.969 175.800 0.000 0.000 0.863 70 F CA 0.852 58.852 58.000 0.001 0.000 1.121 70 F CB -1.799 37.205 39.000 0.005 0.000 1.169 70 F HN 0.921 nan 8.300 nan 0.000 0.570 71 G N -0.726 108.119 108.800 0.075 0.000 2.199 71 G HA2 -0.357 3.604 3.960 0.002 0.000 0.254 71 G HA3 -0.357 3.604 3.960 0.002 0.000 0.254 71 G C 0.827 175.747 174.900 0.033 0.000 0.982 71 G CA 0.173 45.301 45.100 0.047 0.000 0.632 71 G HN 0.519 nan 8.290 nan 0.000 0.529 72 L N 1.445 122.703 121.223 0.059 0.000 2.549 72 L HA 0.086 4.427 4.340 0.002 0.000 0.229 72 L C 2.465 179.330 176.870 -0.009 0.000 1.158 72 L CA 1.362 56.222 54.840 0.033 0.000 0.842 72 L CB -0.250 41.849 42.059 0.066 0.000 0.952 72 L HN 0.479 nan 8.230 nan 0.000 0.452 73 D N -0.505 119.886 120.400 -0.015 0.000 2.347 73 D HA -0.134 4.507 4.640 0.002 0.000 0.213 73 D C 1.636 177.904 176.300 -0.053 0.000 0.985 73 D CA 0.937 54.918 54.000 -0.032 0.000 0.879 73 D CB 0.192 40.974 40.800 -0.030 0.000 0.919 73 D HN 0.240 nan 8.370 nan 0.000 0.526 74 K N -1.011 119.350 120.400 -0.065 0.000 2.424 74 K HA 0.069 4.390 4.320 0.002 0.000 0.200 74 K C 0.830 177.345 176.600 -0.143 0.000 1.279 74 K CA -0.220 56.014 56.287 -0.088 0.000 0.918 74 K CB 0.706 33.167 32.500 -0.066 0.000 1.287 74 K HN -0.000 nan 8.250 nan 0.000 0.502 75 Q N 2.560 122.272 119.800 -0.146 0.000 2.389 75 Q HA 0.155 4.496 4.340 0.002 0.000 0.244 75 Q C -1.204 174.572 176.000 -0.373 0.000 1.056 75 Q CA 0.053 55.698 55.803 -0.264 0.000 0.908 75 Q CB 0.518 29.166 28.738 -0.151 0.000 1.273 75 Q HN 0.102 nan 8.270 nan 0.000 0.471 76 R N 3.473 123.641 120.500 -0.553 0.000 2.628 76 R HA 0.469 4.810 4.340 0.002 0.000 0.288 76 R C -1.296 174.568 176.300 -0.726 0.000 0.980 76 R CA -0.585 55.225 56.100 -0.483 0.000 0.891 76 R CB 1.570 31.719 30.300 -0.251 0.000 1.188 76 R HN 0.415 nan 8.270 nan 0.000 0.450 77 F N 1.900 121.802 119.950 -0.081 0.000 2.444 77 F HA 0.350 4.878 4.527 0.000 0.000 0.342 77 F C -0.077 175.734 175.800 0.019 0.000 1.121 77 F CA -0.942 57.018 58.000 -0.065 0.000 0.997 77 F CB 0.786 39.783 39.000 -0.005 0.000 1.130 77 F HN 0.312 nan 8.300 nan 0.000 0.454 78 Y N 1.648 122.084 120.300 0.227 0.000 2.717 78 Y HA 0.314 4.865 4.550 0.001 0.000 0.330 78 Y C 1.381 177.382 175.900 0.169 0.000 1.217 78 Y CA 0.881 59.113 58.100 0.220 0.000 1.506 78 Y CB 0.044 38.694 38.460 0.316 0.000 1.268 78 Y HN 0.866 nan 8.280 nan 0.000 0.561 79 G N 2.016 110.994 108.800 0.296 0.000 2.241 79 G HA2 -0.361 3.600 3.960 0.002 0.000 0.244 79 G HA3 -0.361 3.600 3.960 0.002 0.000 0.244 79 G C 0.617 175.579 174.900 0.102 0.000 0.998 79 G CA 0.380 45.558 45.100 0.131 0.000 0.621 79 G HN 0.791 nan 8.290 nan 0.000 0.519 80 D N -1.350 119.150 120.400 0.167 0.000 2.983 80 D HA 0.083 4.724 4.640 0.002 0.000 0.225 80 D C 1.904 178.306 176.300 0.170 0.000 1.174 80 D CA 3.386 57.488 54.000 0.169 0.000 0.831 80 D CB -1.272 39.616 40.800 0.148 0.000 1.104 80 D HN 2.219 nan 8.370 nan 0.000 0.421 81 G N -2.808 106.048 108.800 0.095 0.000 2.179 81 G HA2 -0.059 3.902 3.960 0.002 0.000 0.220 81 G HA3 -0.059 3.902 3.960 0.002 0.000 0.220 81 G C 0.144 174.993 174.900 -0.085 0.000 0.990 81 G CA 0.279 45.427 45.100 0.080 0.000 0.646 81 G HN 1.220 nan 8.290 nan 0.000 0.517 82 V N 0.175 119.942 119.914 -0.245 0.000 2.888 82 V HA 0.722 4.843 4.120 0.002 0.000 0.309 82 V C -0.789 175.216 176.094 -0.148 0.000 1.114 82 V CA -0.630 61.479 62.300 -0.318 0.000 0.940 82 V CB 2.377 33.727 31.823 -0.788 0.000 1.021 82 V HN 0.560 nan 8.190 nan 0.000 0.426 83 V N 5.544 125.410 119.914 -0.080 0.000 2.347 83 V HA 0.642 4.763 4.120 0.002 0.000 0.280 83 V C 0.193 176.339 176.094 0.087 0.000 1.021 83 V CA -0.011 62.261 62.300 -0.046 0.000 0.847 83 V CB 1.593 33.329 31.823 -0.144 0.000 0.990 83 V HN 1.053 nan 8.190 nan 0.000 0.444 84 T N 1.565 116.221 114.554 0.170 0.000 2.863 84 T HA 0.965 5.316 4.350 0.002 0.000 0.285 84 T C 0.023 174.895 174.700 0.285 0.000 1.009 84 T CA -0.035 62.241 62.100 0.293 0.000 0.989 84 T CB 2.251 71.236 68.868 0.195 0.000 1.004 84 T HN 1.199 nan 8.240 nan 0.000 0.455 85 G N 0.714 109.660 108.800 0.243 0.000 2.399 85 G HA2 0.481 4.442 3.960 0.002 0.000 0.256 85 G HA3 0.481 4.442 3.960 0.002 0.000 0.256 85 G C -2.285 172.176 174.900 -0.733 0.000 1.236 85 G CA -0.366 44.483 45.100 -0.418 0.000 0.914 85 G HN 1.309 nan 8.290 nan 0.000 0.482 86 W N -0.487 119.867 121.300 -1.576 0.000 3.075 86 W HA 0.878 5.541 4.660 0.006 0.000 0.334 86 W C -0.013 175.724 176.519 -1.302 0.000 1.243 86 W CA -0.620 55.870 57.345 -1.425 0.000 1.170 86 W CB 1.255 29.577 29.460 -1.896 0.000 1.452 86 W HN 1.563 nan 8.180 nan 0.000 0.572 87 G N 0.795 109.090 108.800 -0.841 0.000 2.634 87 G HA2 0.565 4.526 3.960 0.002 0.000 0.309 87 G HA3 0.565 4.526 3.960 0.002 0.000 0.309 87 G C -1.938 173.010 174.900 0.081 0.000 1.299 87 G CA -1.387 43.296 45.100 -0.696 0.000 0.798 87 G HN 0.494 nan 8.290 nan 0.000 0.490 88 K N -0.460 120.090 120.400 0.250 0.000 2.207 88 K HA 0.651 4.971 4.320 0.002 0.000 0.255 88 K C -1.199 175.606 176.600 0.342 0.000 0.941 88 K CA -0.673 55.784 56.287 0.284 0.000 0.825 88 K CB 2.689 35.278 32.500 0.149 0.000 1.119 88 K HN 0.180 nan 8.250 nan 0.000 0.430 89 V N 3.516 123.541 119.914 0.185 0.000 2.349 89 V HA 0.100 4.221 4.120 0.002 0.000 0.284 89 V C -0.528 175.572 176.094 0.011 0.000 1.014 89 V CA -0.626 61.692 62.300 0.030 0.000 0.826 89 V CB 1.082 32.854 31.823 -0.086 0.000 1.009 89 V HN 0.895 nan 8.190 nan 0.000 0.431 90 D N 4.491 124.892 120.400 0.002 0.000 2.723 90 D HA -0.195 4.446 4.640 0.002 0.000 0.236 90 D C 1.332 177.639 176.300 0.011 0.000 1.138 90 D CA 1.568 55.563 54.000 -0.009 0.000 0.676 90 D CB -0.966 39.810 40.800 -0.039 0.000 1.069 90 D HN 1.347 nan 8.370 nan 0.000 0.430 91 G N -0.362 108.459 108.800 0.034 0.000 2.205 91 G HA2 -0.376 3.585 3.960 0.002 0.000 0.261 91 G HA3 -0.376 3.585 3.960 0.002 0.000 0.261 91 G C 0.367 175.299 174.900 0.053 0.000 0.980 91 G CA 0.594 45.718 45.100 0.040 0.000 0.632 91 G HN 0.519 nan 8.290 nan 0.000 0.533 92 R N 0.684 121.220 120.500 0.061 0.000 2.407 92 R HA 0.549 4.890 4.340 0.002 0.000 0.303 92 R C -0.250 176.122 176.300 0.121 0.000 0.981 92 R CA -0.366 55.778 56.100 0.073 0.000 0.905 92 R CB 1.101 31.430 30.300 0.049 0.000 1.099 92 R HN 0.121 nan 8.270 nan 0.000 0.459 93 T N 2.502 117.131 114.554 0.125 0.000 2.870 93 T HA 0.266 4.617 4.350 0.002 0.000 0.300 93 T C -0.181 174.649 174.700 0.218 0.000 0.989 93 T CA -0.304 61.899 62.100 0.172 0.000 1.139 93 T CB 0.717 69.657 68.868 0.121 0.000 0.920 93 T HN 0.430 nan 8.240 nan 0.000 0.537 94 V N 2.908 123.002 119.914 0.300 0.000 2.932 94 V HA 0.753 4.874 4.120 0.002 0.000 0.307 94 V C -1.524 174.816 176.094 0.409 0.000 1.147 94 V CA -1.155 61.358 62.300 0.355 0.000 0.951 94 V CB 1.556 33.544 31.823 0.274 0.000 1.031 94 V HN 0.659 nan 8.190 nan 0.000 0.426 95 F N 3.500 123.595 119.950 0.243 0.000 2.380 95 F HA 0.973 5.509 4.527 0.015 0.000 0.321 95 F C 0.770 176.742 175.800 0.285 0.000 1.103 95 F CA 0.678 58.826 58.000 0.247 0.000 1.067 95 F CB 1.995 41.053 39.000 0.098 0.000 1.265 95 F HN 1.126 nan 8.300 nan 0.000 0.517 96 A N 1.406 124.527 122.820 0.501 0.000 2.597 96 A HA 0.629 4.950 4.320 0.002 0.000 0.292 96 A C -2.172 175.640 177.584 0.381 0.000 1.057 96 A CA -0.731 51.523 52.037 0.362 0.000 0.674 96 A CB 0.794 20.037 19.000 0.406 0.000 1.278 96 A HN 0.805 nan 8.150 nan 0.000 0.416 97 Y N -1.201 119.195 120.300 0.159 0.000 2.545 97 Y HA 0.894 5.446 4.550 0.002 0.000 0.348 97 Y C -0.311 175.600 175.900 0.020 0.000 1.002 97 Y CA -0.975 57.180 58.100 0.092 0.000 1.039 97 Y CB 1.967 40.481 38.460 0.091 0.000 1.271 97 Y HN 1.491 nan 8.280 nan 0.000 0.467 98 A N 3.161 126.043 122.820 0.104 0.000 2.446 98 A HA 0.428 4.749 4.320 0.002 0.000 0.282 98 A C -1.261 176.357 177.584 0.057 0.000 1.102 98 A CA -0.903 51.133 52.037 -0.002 0.000 0.737 98 A CB 0.927 19.858 19.000 -0.116 0.000 1.212 98 A HN 0.847 nan 8.150 nan 0.000 0.434 99 Q N 1.099 120.977 119.800 0.130 0.000 2.373 99 Q HA 0.253 4.593 4.340 0.002 0.000 0.255 99 Q C -0.843 175.197 176.000 0.066 0.000 0.980 99 Q CA -0.136 55.737 55.803 0.118 0.000 0.882 99 Q CB 1.357 30.236 28.738 0.235 0.000 1.249 99 Q HN 0.650 nan 8.270 nan 0.000 0.438 100 D N 1.659 122.086 120.400 0.045 0.000 2.441 100 D HA 0.063 4.703 4.640 0.002 0.000 0.231 100 D C -0.338 175.987 176.300 0.041 0.000 1.073 100 D CA -0.427 53.589 54.000 0.027 0.000 0.850 100 D CB 0.539 41.325 40.800 -0.022 0.000 1.062 100 D HN 0.503 nan 8.370 nan 0.000 0.524 101 F N 2.794 122.705 119.950 -0.064 0.000 2.269 101 F HA -0.190 4.338 4.527 0.001 0.000 0.301 101 F C 2.381 178.134 175.800 -0.079 0.000 1.082 101 F CA 1.848 59.803 58.000 -0.075 0.000 1.360 101 F CB 0.049 38.995 39.000 -0.091 0.000 1.041 101 F HN 0.427 nan 8.300 nan 0.000 0.512 102 T N -2.272 112.316 114.554 0.056 0.000 3.051 102 T HA -0.034 4.317 4.350 0.002 0.000 0.269 102 T C 0.734 175.256 174.700 -0.296 0.000 1.127 102 T CA 0.707 62.780 62.100 -0.045 0.000 1.107 102 T CB -0.934 67.915 68.868 -0.033 0.000 0.898 102 T HN -0.067 nan 8.240 nan 0.000 0.517 103 V N 3.034 122.742 119.914 -0.343 0.000 2.288 103 V HA 0.373 4.494 4.120 0.002 0.000 0.266 103 V C 0.440 176.314 176.094 -0.368 0.000 1.048 103 V CA -0.857 61.132 62.300 -0.519 0.000 0.842 103 V CB 0.041 31.671 31.823 -0.322 0.000 1.064 103 V HN 0.586 nan 8.190 nan 0.000 0.472 104 L N 4.799 125.805 121.223 -0.361 0.000 3.739 104 L HA -0.250 4.091 4.340 0.002 0.000 0.442 104 L C 1.439 178.095 176.870 -0.356 0.000 1.241 104 L CA 0.656 55.353 54.840 -0.238 0.000 0.819 104 L CB -1.622 40.377 42.059 -0.100 0.000 1.679 104 L HN 0.994 nan 8.230 nan 0.000 0.889 105 G N -0.911 107.509 108.800 -0.632 0.000 2.225 105 G HA2 -0.016 3.945 3.960 0.002 0.000 0.267 105 G HA3 -0.016 3.945 3.960 0.002 0.000 0.267 105 G C 1.159 175.591 174.900 -0.780 0.000 1.024 105 G CA 0.659 45.081 45.100 -1.131 0.000 0.784 105 G HN 1.934 nan 8.290 nan 0.000 0.507 106 G N -1.223 107.302 108.800 -0.459 0.000 2.212 106 G HA2 0.009 3.970 3.960 0.002 0.000 0.267 106 G HA3 0.009 3.970 3.960 0.002 0.000 0.267 106 G C 0.921 175.743 174.900 -0.129 0.000 1.002 106 G CA 1.463 46.478 45.100 -0.143 0.000 0.729 106 G HN 2.451 nan 8.290 nan 0.000 0.517 107 S N -1.081 114.491 115.700 -0.213 0.000 2.563 107 S HA 0.353 4.823 4.470 0.002 0.000 0.284 107 S C 0.528 174.875 174.600 -0.422 0.000 1.331 107 S CA -0.155 57.911 58.200 -0.223 0.000 1.047 107 S CB 1.699 64.793 63.200 -0.177 0.000 0.859 107 S HN 1.247 nan 8.310 nan 0.000 0.514 108 L N 3.833 124.752 121.223 -0.507 0.000 2.454 108 L HA 0.456 4.797 4.340 0.002 0.000 0.284 108 L C 0.800 177.314 176.870 -0.592 0.000 1.139 108 L CA 0.296 54.608 54.840 -0.881 0.000 0.911 108 L CB -0.724 40.722 42.059 -1.021 0.000 1.262 108 L HN 0.934 nan 8.230 nan 0.000 0.453 109 G N 2.501 111.019 108.800 -0.470 0.000 2.562 109 G HA2 0.100 4.061 3.960 0.002 0.000 0.275 109 G HA3 0.100 4.061 3.960 0.002 0.000 0.275 109 G C 0.460 175.268 174.900 -0.153 0.000 1.196 109 G CA -0.117 44.865 45.100 -0.197 0.000 0.908 109 G HN 0.741 nan 8.290 nan 0.000 0.524 110 E N -0.501 119.645 120.200 -0.089 0.000 2.058 110 E HA -0.169 4.182 4.350 0.002 0.000 0.194 110 E C 2.266 178.850 176.600 -0.028 0.000 0.997 110 E CA 1.815 58.174 56.400 -0.069 0.000 0.801 110 E CB -0.152 29.525 29.700 -0.037 0.000 0.746 110 E HN 0.467 nan 8.360 nan 0.000 0.450 111 T N -0.627 113.935 114.554 0.014 0.000 2.777 111 T HA -0.178 4.173 4.350 0.002 0.000 0.266 111 T C 1.584 176.325 174.700 0.068 0.000 1.040 111 T CA 1.531 63.655 62.100 0.041 0.000 1.141 111 T CB -0.507 68.397 68.868 0.060 0.000 0.868 111 T HN 0.457 nan 8.240 nan 0.000 0.444 112 H N 0.806 119.844 119.070 -0.053 0.000 2.387 112 H HA -0.026 4.529 4.556 -0.000 0.000 0.299 112 H C 2.238 177.492 175.328 -0.123 0.000 1.099 112 H CA 1.290 57.295 56.048 -0.072 0.000 1.315 112 H CB -0.128 29.581 29.762 -0.089 0.000 1.380 112 H HN 0.349 nan 8.280 nan 0.000 0.513 113 A N 0.846 123.711 122.820 0.075 0.000 1.872 113 A HA -0.163 4.158 4.320 0.002 0.000 0.214 113 A C 2.133 179.692 177.584 -0.042 0.000 1.187 113 A CA 1.326 53.330 52.037 -0.054 0.000 0.614 113 A CB -0.332 18.547 19.000 -0.201 0.000 0.826 113 A HN 0.541 nan 8.150 nan 0.000 0.442 114 N N 0.157 118.844 118.700 -0.023 0.000 2.443 114 N HA -0.111 4.630 4.740 0.002 0.000 0.184 114 N C 1.448 176.966 175.510 0.013 0.000 1.037 114 N CA 1.189 54.234 53.050 -0.007 0.000 0.896 114 N CB -0.232 38.256 38.487 0.001 0.000 0.959 114 N HN 0.580 nan 8.380 nan 0.000 0.442 115 K N 0.346 120.752 120.400 0.010 0.000 2.116 115 K HA 0.149 4.469 4.320 0.002 0.000 0.203 115 K C 1.951 178.569 176.600 0.030 0.000 1.052 115 K CA 0.474 56.772 56.287 0.017 0.000 0.952 115 K CB 0.119 32.611 32.500 -0.014 0.000 0.729 115 K HN 0.115 nan 8.250 nan 0.000 0.446 116 I N 0.614 121.172 120.570 -0.020 0.000 2.315 116 I HA -0.238 3.933 4.170 0.002 0.000 0.248 116 I C 2.136 178.334 176.117 0.136 0.000 1.117 116 I CA 0.792 62.080 61.300 -0.021 0.000 1.404 116 I CB -0.147 37.700 38.000 -0.255 0.000 1.071 116 I HN -0.081 nan 8.210 nan 0.000 0.419 117 V N 1.087 121.047 119.914 0.077 0.000 2.255 117 V HA -0.311 3.810 4.120 0.002 0.000 0.247 117 V C 2.684 178.851 176.094 0.123 0.000 1.051 117 V CA 2.148 64.506 62.300 0.097 0.000 1.018 117 V CB -0.705 31.130 31.823 0.019 0.000 0.641 117 V HN 0.404 nan 8.190 nan 0.000 0.445 118 R N 1.170 121.720 120.500 0.083 0.000 2.103 118 R HA -0.158 4.182 4.340 0.002 0.000 0.242 118 R C 2.089 178.440 176.300 0.085 0.000 1.142 118 R CA 2.116 58.260 56.100 0.074 0.000 0.960 118 R CB -1.086 29.257 30.300 0.072 0.000 0.858 118 R HN 0.459 nan 8.270 nan 0.000 0.439 119 A N -0.776 122.126 122.820 0.137 0.000 1.902 119 A HA -0.168 4.153 4.320 0.002 0.000 0.217 119 A C 2.128 179.670 177.584 -0.070 0.000 1.181 119 A CA 1.543 53.680 52.037 0.166 0.000 0.623 119 A CB -0.904 18.258 19.000 0.269 0.000 0.818 119 A HN 0.498 nan 8.150 nan 0.000 0.443 120 Y N 0.110 120.411 120.300 0.001 0.000 2.242 120 Y HA -0.142 4.406 4.550 -0.003 0.000 0.291 120 Y C 2.498 178.328 175.900 -0.117 0.000 1.137 120 Y CA 1.780 59.858 58.100 -0.038 0.000 1.181 120 Y CB -0.193 38.284 38.460 0.028 0.000 0.989 120 Y HN 0.456 nan 8.280 nan 0.000 0.527 121 E N -0.142 120.091 120.200 0.054 0.000 2.051 121 E HA -0.216 4.135 4.350 0.002 0.000 0.192 121 E C 2.174 178.693 176.600 -0.136 0.000 0.991 121 E CA 1.384 57.774 56.400 -0.017 0.000 0.799 121 E CB -0.348 29.351 29.700 -0.002 0.000 0.748 121 E HN 0.404 nan 8.360 nan 0.000 0.449 122 L N 0.460 121.539 121.223 -0.241 0.000 2.017 122 L HA -0.196 4.145 4.340 0.002 0.000 0.208 122 L C 2.576 179.030 176.870 -0.693 0.000 1.073 122 L CA 1.068 55.664 54.840 -0.407 0.000 0.745 122 L CB -0.439 41.402 42.059 -0.364 0.000 0.894 122 L HN 0.163 nan 8.230 nan 0.000 0.432 123 A N -0.377 121.818 122.820 -1.042 0.000 1.933 123 A HA -0.194 4.127 4.320 0.002 0.000 0.218 123 A C 2.289 179.697 177.584 -0.294 0.000 1.175 123 A CA 1.401 52.935 52.037 -0.838 0.000 0.628 123 A CB -0.627 17.979 19.000 -0.656 0.000 0.814 123 A HN 0.383 nan 8.150 nan 0.000 0.444 124 L N -0.850 120.269 121.223 -0.175 0.000 2.056 124 L HA -0.166 4.175 4.340 0.002 0.000 0.207 124 L C 2.545 179.378 176.870 -0.062 0.000 1.078 124 L CA 1.611 56.425 54.840 -0.045 0.000 0.749 124 L CB -0.273 41.793 42.059 0.013 0.000 0.901 124 L HN 0.375 nan 8.230 nan 0.000 0.433 125 K N -0.743 119.596 120.400 -0.102 0.000 2.097 125 K HA -0.150 4.170 4.320 0.002 0.000 0.206 125 K C 1.608 178.161 176.600 -0.079 0.000 1.049 125 K CA 1.692 57.930 56.287 -0.082 0.000 0.933 125 K CB -0.069 32.375 32.500 -0.093 0.000 0.717 125 K HN 0.380 nan 8.250 nan 0.000 0.442 126 V N -3.053 116.795 119.914 -0.110 0.000 3.647 126 V HA 0.340 4.460 4.120 0.002 0.000 0.279 126 V C 0.693 176.770 176.094 -0.029 0.000 1.314 126 V CA 0.203 62.460 62.300 -0.072 0.000 1.125 126 V CB -0.204 31.568 31.823 -0.085 0.000 0.907 126 V HN 0.337 nan 8.190 nan 0.000 0.434 127 G N 0.335 109.123 108.800 -0.020 0.000 2.324 127 G HA2 0.147 4.107 3.960 0.002 0.000 0.292 127 G HA3 0.147 4.107 3.960 0.002 0.000 0.292 127 G C 0.024 174.958 174.900 0.056 0.000 1.079 127 G CA 0.359 45.475 45.100 0.028 0.000 1.026 127 G HN 1.780 nan 8.290 nan 0.000 0.506 128 A N 0.242 123.096 122.820 0.057 0.000 2.386 128 A HA 0.969 5.289 4.320 0.002 0.000 0.311 128 A C -2.209 175.452 177.584 0.128 0.000 1.068 128 A CA -1.691 50.421 52.037 0.126 0.000 0.743 128 A CB 2.050 21.199 19.000 0.248 0.000 1.258 128 A HN 0.152 nan 8.150 nan 0.000 0.429 129 P HA 0.324 nan 4.420 nan 0.000 0.271 129 P C -0.792 176.591 177.300 0.139 0.000 1.233 129 P CA -0.130 63.036 63.100 0.110 0.000 0.789 129 P CB 0.625 32.368 31.700 0.072 0.000 0.951 130 V N 1.624 121.592 119.914 0.090 0.000 2.531 130 V HA 0.298 4.419 4.120 0.002 0.000 0.301 130 V C -0.279 175.848 176.094 0.054 0.000 1.034 130 V CA -0.568 61.756 62.300 0.040 0.000 0.865 130 V CB 2.224 33.896 31.823 -0.251 0.000 0.995 130 V HN 0.162 nan 8.190 nan 0.000 0.424 131 V N 3.691 123.632 119.914 0.044 0.000 2.350 131 V HA 0.645 4.766 4.120 0.002 0.000 0.285 131 V C 0.654 176.624 176.094 -0.208 0.000 1.014 131 V CA -0.303 61.972 62.300 -0.042 0.000 0.831 131 V CB 1.763 33.547 31.823 -0.065 0.000 1.000 131 V HN 0.969 nan 8.190 nan 0.000 0.433 132 G N 5.662 114.270 108.800 -0.319 0.000 2.428 132 G HA2 0.580 4.541 3.960 0.002 0.000 0.320 132 G HA3 0.580 4.541 3.960 0.002 0.000 0.320 132 G C -0.339 174.213 174.900 -0.580 0.000 1.098 132 G CA -0.428 44.102 45.100 -0.951 0.000 0.984 132 G HN 0.700 nan 8.290 nan 0.000 0.444 133 I N 2.583 122.832 120.570 -0.535 0.000 2.278 133 I HA 0.075 4.246 4.170 0.002 0.000 0.296 133 I C -0.271 175.772 176.117 -0.123 0.000 1.121 133 I CA -0.651 60.508 61.300 -0.235 0.000 1.267 133 I CB 0.200 38.094 38.000 -0.176 0.000 1.447 133 I HN 0.266 nan 8.210 nan 0.000 0.509 134 N N 4.884 123.562 118.700 -0.037 0.000 2.488 134 N HA 0.252 4.993 4.740 0.002 0.000 0.274 134 N C -0.392 175.131 175.510 0.022 0.000 1.111 134 N CA -0.023 53.075 53.050 0.079 0.000 0.974 134 N CB 0.779 39.331 38.487 0.108 0.000 1.089 134 N HN 0.409 nan 8.380 nan 0.000 0.465 135 D N 0.457 120.888 120.400 0.051 0.000 2.934 135 D HA 0.138 4.779 4.640 0.002 0.000 0.249 135 D C -1.572 174.776 176.300 0.080 0.000 1.293 135 D CA -0.088 53.912 54.000 -0.001 0.000 0.812 135 D CB 0.161 40.978 40.800 0.029 0.000 1.439 135 D HN 0.322 nan 8.370 nan 0.000 0.555 136 S N -0.296 115.415 115.700 0.018 0.000 2.540 136 S HA 0.645 5.116 4.470 0.002 0.000 0.275 136 S C 1.003 175.576 174.600 -0.045 0.000 1.123 136 S CA -0.117 58.096 58.200 0.022 0.000 0.907 136 S CB 1.504 64.736 63.200 0.053 0.000 1.081 136 S HN 0.189 nan 8.310 nan 0.000 0.476 137 G N 1.481 110.255 108.800 -0.043 0.000 2.777 137 G HA2 0.508 4.469 3.960 0.002 0.000 0.211 137 G HA3 0.508 4.469 3.960 0.002 0.000 0.211 137 G C 0.870 175.751 174.900 -0.032 0.000 1.149 137 G CA 0.453 45.524 45.100 -0.048 0.000 0.785 137 G HN 1.559 nan 8.290 nan 0.000 0.536 138 G N -1.003 107.799 108.800 0.004 0.000 2.250 138 G HA2 0.470 4.431 3.960 0.002 0.000 0.252 138 G HA3 0.470 4.431 3.960 0.002 0.000 0.252 138 G C -0.137 174.845 174.900 0.136 0.000 1.325 138 G CA -0.204 44.950 45.100 0.091 0.000 1.091 138 G HN 1.100 nan 8.290 nan 0.000 0.476 139 A N -0.103 122.850 122.820 0.221 0.000 2.483 139 A HA 0.571 4.892 4.320 0.002 0.000 0.238 139 A C 0.911 178.494 177.584 -0.002 0.000 1.070 139 A CA 0.987 53.132 52.037 0.180 0.000 0.770 139 A CB 0.115 19.243 19.000 0.213 0.000 1.008 139 A HN 1.074 nan 8.150 nan 0.000 0.497 140 R N 3.007 123.463 120.500 -0.074 0.000 2.308 140 R HA 0.190 4.531 4.340 0.002 0.000 0.325 140 R C 0.522 176.775 176.300 -0.078 0.000 1.161 140 R CA -0.675 55.368 56.100 -0.094 0.000 1.022 140 R CB -0.169 30.061 30.300 -0.117 0.000 1.091 140 R HN 0.715 nan 8.270 nan 0.000 0.497 141 I N 3.322 123.837 120.570 -0.093 0.000 2.185 141 I HA -0.334 3.837 4.170 0.002 0.000 0.246 141 I C 1.683 177.675 176.117 -0.207 0.000 1.088 141 I CA 1.544 62.764 61.300 -0.135 0.000 1.347 141 I CB -0.885 37.013 38.000 -0.170 0.000 1.041 141 I HN 0.661 nan 8.210 nan 0.000 0.415 142 Q N 0.476 120.149 119.800 -0.212 0.000 2.234 142 Q HA -0.157 4.183 4.340 0.002 0.000 0.206 142 Q C 1.676 177.697 176.000 0.034 0.000 0.980 142 Q CA 1.087 56.779 55.803 -0.185 0.000 0.869 142 Q CB -0.210 28.510 28.738 -0.030 0.000 0.912 142 Q HN 0.568 nan 8.270 nan 0.000 0.436 143 E N -0.453 119.749 120.200 0.003 0.000 2.463 143 E HA 0.174 4.525 4.350 0.002 0.000 0.193 143 E C 0.803 177.421 176.600 0.030 0.000 1.041 143 E CA 0.066 56.486 56.400 0.034 0.000 0.879 143 E CB 0.272 29.972 29.700 -0.001 0.000 0.997 143 E HN 0.375 nan 8.360 nan 0.000 0.478 144 G N 2.023 110.835 108.800 0.021 0.000 2.627 144 G HA2 -0.471 3.490 3.960 0.002 0.000 0.312 144 G HA3 -0.471 3.490 3.960 0.002 0.000 0.312 144 G C 1.120 176.036 174.900 0.026 0.000 1.299 144 G CA 0.540 45.658 45.100 0.029 0.000 0.989 144 G HN 0.402 nan 8.290 nan 0.000 0.547 145 A N -1.712 121.128 122.820 0.034 0.000 2.070 145 A HA 0.182 4.503 4.320 0.002 0.000 0.220 145 A C 2.529 180.125 177.584 0.020 0.000 1.159 145 A CA 2.412 54.468 52.037 0.032 0.000 0.656 145 A CB -0.276 18.744 19.000 0.032 0.000 0.800 145 A HN 0.927 nan 8.150 nan 0.000 0.453 146 L N -0.514 120.715 121.223 0.010 0.000 2.141 146 L HA -0.073 4.268 4.340 0.002 0.000 0.209 146 L C 2.745 179.593 176.870 -0.037 0.000 1.094 146 L CA 2.066 56.901 54.840 -0.009 0.000 0.763 146 L CB -1.081 40.975 42.059 -0.004 0.000 0.908 146 L HN 0.451 nan 8.230 nan 0.000 0.437 147 S N -1.189 114.488 115.700 -0.038 0.000 2.387 147 S HA -0.072 4.399 4.470 0.002 0.000 0.226 147 S C 2.017 176.585 174.600 -0.053 0.000 1.026 147 S CA 0.728 58.873 58.200 -0.092 0.000 0.972 147 S CB -0.022 63.134 63.200 -0.074 0.000 0.814 147 S HN 0.395 nan 8.310 nan 0.000 0.477 148 L N 0.909 122.163 121.223 0.052 0.000 2.056 148 L HA -0.019 4.322 4.340 0.002 0.000 0.207 148 L C 2.711 179.615 176.870 0.057 0.000 1.078 148 L CA 1.521 56.444 54.840 0.138 0.000 0.749 148 L CB -0.613 41.516 42.059 0.117 0.000 0.901 148 L HN 0.318 nan 8.230 nan 0.000 0.433 149 E N 0.814 121.016 120.200 0.004 0.000 2.118 149 E HA -0.174 4.177 4.350 0.002 0.000 0.195 149 E C 2.126 178.677 176.600 -0.082 0.000 0.992 149 E CA 1.453 57.840 56.400 -0.023 0.000 0.804 149 E CB -0.352 29.336 29.700 -0.020 0.000 0.741 149 E HN 0.356 nan 8.360 nan 0.000 0.458 150 G N -0.995 107.725 108.800 -0.134 0.000 2.422 150 G HA2 -0.286 3.675 3.960 0.002 0.000 0.218 150 G HA3 -0.286 3.675 3.960 0.002 0.000 0.218 150 G C 1.389 176.086 174.900 -0.338 0.000 1.146 150 G CA 0.965 45.930 45.100 -0.226 0.000 0.769 150 G HN 0.371 nan 8.290 nan 0.000 0.547 151 Y N 0.962 121.045 120.300 -0.361 0.000 2.181 151 Y HA -0.056 4.494 4.550 -0.000 0.000 0.288 151 Y C 3.092 178.327 175.900 -1.107 0.000 1.146 151 Y CA 0.626 58.261 58.100 -0.776 0.000 1.164 151 Y CB -0.138 37.973 38.460 -0.581 0.000 0.982 151 Y HN 0.256 nan 8.280 nan 0.000 0.515 152 G N -0.399 108.214 108.800 -0.313 0.000 2.440 152 G HA2 -0.308 3.653 3.960 0.002 0.000 0.218 152 G HA3 -0.308 3.653 3.960 0.002 0.000 0.218 152 G C 1.841 176.671 174.900 -0.115 0.000 1.154 152 G CA 0.977 46.017 45.100 -0.101 0.000 0.767 152 G HN 0.475 nan 8.290 nan 0.000 0.552 153 A N 0.074 122.803 122.820 -0.151 0.000 1.902 153 A HA 0.069 4.390 4.320 0.002 0.000 0.217 153 A C 2.625 180.130 177.584 -0.131 0.000 1.181 153 A CA 1.919 53.891 52.037 -0.108 0.000 0.623 153 A CB -0.645 18.297 19.000 -0.098 0.000 0.818 153 A HN 0.272 nan 8.150 nan 0.000 0.443 154 V N -0.664 119.116 119.914 -0.222 0.000 2.295 154 V HA -0.229 3.892 4.120 0.002 0.000 0.246 154 V C 2.363 178.409 176.094 -0.079 0.000 1.049 154 V CA 1.965 64.153 62.300 -0.187 0.000 1.024 154 V CB -1.123 30.583 31.823 -0.196 0.000 0.648 154 V HN 0.523 nan 8.190 nan 0.000 0.447 155 F N 0.829 120.762 119.950 -0.028 0.000 2.091 155 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 155 F C 2.394 178.142 175.800 -0.087 0.000 1.103 155 F CA 1.624 59.599 58.000 -0.042 0.000 1.228 155 F CB -1.097 37.898 39.000 -0.008 0.000 0.984 155 F HN 0.121 nan 8.300 nan 0.000 0.477 156 K N -0.493 119.972 120.400 0.108 0.000 2.057 156 K HA -0.179 4.142 4.320 0.002 0.000 0.207 156 K C 2.087 178.666 176.600 -0.035 0.000 1.049 156 K CA 1.219 57.523 56.287 0.029 0.000 0.931 156 K CB -0.042 32.466 32.500 0.014 0.000 0.714 156 K HN 0.063 nan 8.250 nan 0.000 0.440 157 M N 0.792 120.329 119.600 -0.106 0.000 2.159 157 M HA -0.131 4.350 4.480 0.002 0.000 0.263 157 M C 1.499 177.625 176.300 -0.291 0.000 1.063 157 M CA 1.593 56.776 55.300 -0.195 0.000 1.110 157 M CB -1.336 31.090 32.600 -0.289 0.000 1.374 157 M HN 0.226 nan 8.290 nan 0.000 0.411 158 N N -0.196 118.319 118.700 -0.309 0.000 2.120 158 N HA -0.121 4.620 4.740 0.002 0.000 0.188 158 N C 1.760 177.248 175.510 -0.037 0.000 1.024 158 N CA 1.085 54.021 53.050 -0.189 0.000 0.852 158 N CB -0.010 38.451 38.487 -0.043 0.000 1.003 158 N HN 0.078 nan 8.380 nan 0.000 0.424 159 V N 1.110 121.009 119.914 -0.024 0.000 2.307 159 V HA -0.200 3.921 4.120 0.002 0.000 0.245 159 V C 2.106 178.200 176.094 0.001 0.000 1.045 159 V CA 1.542 63.835 62.300 -0.010 0.000 1.024 159 V CB -0.404 31.407 31.823 -0.019 0.000 0.651 159 V HN 0.342 nan 8.190 nan 0.000 0.449 160 M N -0.057 119.541 119.600 -0.002 0.000 2.213 160 M HA -0.113 4.368 4.480 0.002 0.000 0.263 160 M C 2.093 178.419 176.300 0.043 0.000 1.062 160 M CA 1.933 57.241 55.300 0.014 0.000 1.105 160 M CB -0.412 32.194 32.600 0.009 0.000 1.385 160 M HN 0.384 nan 8.290 nan 0.000 0.417 161 A N -1.053 121.808 122.820 0.068 0.000 2.169 161 A HA 0.065 4.386 4.320 0.002 0.000 0.212 161 A C 1.279 178.964 177.584 0.169 0.000 1.153 161 A CA 0.095 52.220 52.037 0.146 0.000 0.756 161 A CB -0.256 18.895 19.000 0.252 0.000 0.813 161 A HN 0.314 nan 8.150 nan 0.000 0.471 162 S N 0.103 115.875 115.700 0.120 0.000 2.555 162 S HA 0.363 4.834 4.470 0.002 0.000 0.293 162 S C 1.410 176.067 174.600 0.095 0.000 1.248 162 S CA 0.908 59.187 58.200 0.131 0.000 1.096 162 S CB -0.397 62.844 63.200 0.067 0.000 0.881 162 S HN 1.774 nan 8.310 nan 0.000 0.498 163 G N 3.012 111.910 108.800 0.163 0.000 2.162 163 G HA2 -0.241 3.719 3.960 0.002 0.000 0.260 163 G HA3 -0.241 3.719 3.960 0.002 0.000 0.260 163 G C 0.575 175.259 174.900 -0.359 0.000 0.976 163 G CA 0.379 45.364 45.100 -0.192 0.000 0.655 163 G HN 0.780 nan 8.290 nan 0.000 0.533 164 V N 0.449 120.389 119.914 0.043 0.000 2.743 164 V HA 0.414 4.534 4.120 0.002 0.000 0.237 164 V C 1.251 177.544 176.094 0.331 0.000 1.113 164 V CA 1.662 63.999 62.300 0.063 0.000 1.141 164 V CB 0.106 31.976 31.823 0.078 0.000 0.873 164 V HN 0.713 nan 8.190 nan 0.000 0.486 165 I N -1.695 119.135 120.570 0.434 0.000 2.545 165 I HA 0.601 4.772 4.170 0.002 0.000 0.292 165 I C -3.085 173.205 176.117 0.288 0.000 1.040 165 I CA -2.675 58.850 61.300 0.374 0.000 1.068 165 I CB 2.036 40.160 38.000 0.206 0.000 1.251 165 I HN -0.035 nan 8.210 nan 0.000 0.424 166 P HA 0.084 nan 4.420 nan 0.000 0.265 166 P C -1.298 176.061 177.300 0.100 0.000 1.193 166 P CA 0.263 63.263 63.100 -0.168 0.000 0.765 166 P CB 0.401 31.946 31.700 -0.258 0.000 0.823 167 Q N 2.581 122.487 119.800 0.176 0.000 2.327 167 Q HA 0.569 4.910 4.340 0.002 0.000 0.270 167 Q C -0.677 175.426 176.000 0.172 0.000 1.022 167 Q CA -0.389 55.538 55.803 0.206 0.000 0.773 167 Q CB 1.804 30.711 28.738 0.281 0.000 1.251 167 Q HN 0.408 nan 8.270 nan 0.000 0.457 168 I N 1.576 122.230 120.570 0.141 0.000 2.465 168 I HA 0.379 4.550 4.170 0.002 0.000 0.291 168 I C -0.163 175.998 176.117 0.073 0.000 1.014 168 I CA -0.697 60.675 61.300 0.120 0.000 1.093 168 I CB 2.319 40.361 38.000 0.070 0.000 1.267 168 I HN 0.462 nan 8.210 nan 0.000 0.431 169 T N 6.528 121.133 114.554 0.085 0.000 2.856 169 T HA 0.678 5.029 4.350 0.002 0.000 0.283 169 T C -0.736 173.980 174.700 0.025 0.000 1.008 169 T CA -0.461 61.665 62.100 0.042 0.000 0.997 169 T CB 0.963 69.888 68.868 0.094 0.000 0.992 169 T HN 0.377 nan 8.240 nan 0.000 0.454 170 I N 4.899 125.451 120.570 -0.030 0.000 2.355 170 I HA 0.356 4.527 4.170 0.002 0.000 0.288 170 I C -0.168 175.938 176.117 -0.017 0.000 0.999 170 I CA -0.911 60.374 61.300 -0.025 0.000 1.163 170 I CB 1.726 39.686 38.000 -0.066 0.000 1.316 170 I HN 0.577 nan 8.210 nan 0.000 0.454 171 M N 7.602 127.204 119.600 0.005 0.000 2.261 171 M HA 0.383 4.864 4.480 0.002 0.000 0.349 171 M C 0.019 176.311 176.300 -0.013 0.000 1.305 171 M CA -0.142 55.153 55.300 -0.009 0.000 1.240 171 M CB 0.439 33.036 32.600 -0.004 0.000 1.394 171 M HN 0.581 nan 8.290 nan 0.000 0.438 172 A N 3.757 126.561 122.820 -0.026 0.000 2.676 172 A HA 0.744 5.065 4.320 0.002 0.000 0.297 172 A C 0.363 177.941 177.584 -0.010 0.000 1.132 172 A CA 0.063 52.098 52.037 -0.004 0.000 0.972 172 A CB -0.379 18.612 19.000 -0.015 0.000 1.197 172 A HN 0.830 nan 8.150 nan 0.000 0.524 173 G N -0.168 108.550 108.800 -0.136 0.000 2.687 173 G HA2 0.619 4.580 3.960 0.002 0.000 0.291 173 G HA3 0.619 4.580 3.960 0.002 0.000 0.291 173 G C -3.292 171.054 174.900 -0.924 0.000 1.420 173 G CA -1.140 43.635 45.100 -0.542 0.000 0.796 173 G HN -0.129 nan 8.290 nan 0.000 0.485 174 P HA 0.369 nan 4.420 nan 0.000 0.219 174 P C 0.153 176.992 177.300 -0.768 0.000 1.832 174 P CA 0.057 62.242 63.100 -1.525 0.000 1.014 174 P CB 0.399 31.269 31.700 -1.384 0.000 1.939 175 A N 2.329 124.808 122.820 -0.569 0.000 2.492 175 A HA 0.507 4.828 4.320 0.002 0.000 0.254 175 A C 0.453 177.791 177.584 -0.410 0.000 1.091 175 A CA 0.037 51.865 52.037 -0.348 0.000 0.768 175 A CB -0.100 18.751 19.000 -0.249 0.000 1.028 175 A HN 0.517 nan 8.150 nan 0.000 0.498 176 A N 2.339 125.000 122.820 -0.265 0.000 2.515 176 A HA 0.852 5.173 4.320 0.002 0.000 0.298 176 A C 0.758 178.286 177.584 -0.093 0.000 1.059 176 A CA 0.317 52.243 52.037 -0.186 0.000 0.698 176 A CB 0.695 19.684 19.000 -0.019 0.000 1.289 176 A HN 2.815 nan 8.150 nan 0.000 0.404 177 G N 1.154 109.917 108.800 -0.061 0.000 2.583 177 G HA2 -0.009 3.952 3.960 0.002 0.000 0.292 177 G HA3 -0.009 3.952 3.960 0.002 0.000 0.292 177 G C 1.428 176.182 174.900 -0.242 0.000 1.203 177 G CA 1.171 46.214 45.100 -0.096 0.000 0.987 177 G HN 2.228 nan 8.290 nan 0.000 0.554 178 G N 0.253 108.895 108.800 -0.264 0.000 2.479 178 G HA2 0.224 4.185 3.960 0.002 0.000 0.220 178 G HA3 0.224 4.185 3.960 0.002 0.000 0.220 178 G C 1.977 176.500 174.900 -0.627 0.000 1.115 178 G CA 2.535 47.283 45.100 -0.587 0.000 0.757 178 G HN 1.908 nan 8.290 nan 0.000 0.560 179 A N -0.259 122.404 122.820 -0.262 0.000 2.216 179 A HA 0.265 4.586 4.320 0.002 0.000 0.214 179 A C 2.262 179.822 177.584 -0.040 0.000 1.160 179 A CA 1.327 53.375 52.037 0.017 0.000 0.725 179 A CB -0.148 18.879 19.000 0.045 0.000 0.784 179 A HN 0.437 nan 8.150 nan 0.000 0.472 180 V N -1.996 117.789 119.914 -0.216 0.000 3.307 180 V HA 0.016 4.137 4.120 0.002 0.000 0.253 180 V C 1.803 177.768 176.094 -0.215 0.000 1.149 180 V CA 0.750 62.894 62.300 -0.260 0.000 1.112 180 V CB -0.640 30.937 31.823 -0.410 0.000 0.777 180 V HN 0.600 nan 8.190 nan 0.000 0.464 181 Y N 0.080 120.311 120.300 -0.116 0.000 2.314 181 Y HA -0.034 4.518 4.550 0.002 0.000 0.293 181 Y C 2.909 178.690 175.900 -0.197 0.000 1.129 181 Y CA 1.449 59.381 58.100 -0.279 0.000 1.201 181 Y CB -0.820 37.240 38.460 -0.666 0.000 0.999 181 Y HN 0.317 nan 8.280 nan 0.000 0.541 182 S N -0.094 115.784 115.700 0.298 0.000 2.355 182 S HA -0.083 4.388 4.470 0.002 0.000 0.222 182 S C -0.513 174.217 174.600 0.218 0.000 1.031 182 S CA 1.191 59.605 58.200 0.356 0.000 0.993 182 S CB -1.063 62.443 63.200 0.509 0.000 0.859 182 S HN 0.187 nan 8.310 nan 0.000 0.453 183 P HA -0.032 nan 4.420 nan 0.000 0.215 183 P C 1.461 178.810 177.300 0.083 0.000 1.153 183 P CA 1.628 64.805 63.100 0.128 0.000 0.853 183 P CB -0.225 31.520 31.700 0.074 0.000 0.788 184 A N -0.755 122.095 122.820 0.050 0.000 1.940 184 A HA -0.170 4.151 4.320 0.002 0.000 0.219 184 A C 2.118 179.723 177.584 0.034 0.000 1.176 184 A CA 1.484 53.542 52.037 0.035 0.000 0.631 184 A CB -1.661 17.372 19.000 0.056 0.000 0.814 184 A HN 0.152 nan 8.150 nan 0.000 0.446 185 L N 0.268 121.510 121.223 0.031 0.000 2.395 185 L HA -0.010 4.331 4.340 0.002 0.000 0.218 185 L C 1.689 178.591 176.870 0.054 0.000 1.130 185 L CA 0.668 55.519 54.840 0.018 0.000 0.826 185 L CB -0.700 41.358 42.059 -0.002 0.000 0.941 185 L HN 0.572 nan 8.230 nan 0.000 0.451 186 T N -4.337 110.266 114.554 0.082 0.000 2.732 186 T HA 0.050 4.401 4.350 0.002 0.000 0.287 186 T C 0.780 175.462 174.700 -0.029 0.000 0.993 186 T CA -0.591 61.564 62.100 0.092 0.000 0.966 186 T CB 0.925 69.880 68.868 0.145 0.000 1.047 186 T HN -0.011 nan 8.240 nan 0.000 0.527 187 D N -0.613 119.722 120.400 -0.110 0.000 2.249 187 D HA 0.148 4.789 4.640 0.002 0.000 0.205 187 D C -0.260 175.351 176.300 -1.149 0.000 0.962 187 D CA 0.974 54.656 54.000 -0.530 0.000 0.860 187 D CB 0.025 40.516 40.800 -0.516 0.000 0.955 187 D HN 0.441 nan 8.370 nan 0.000 0.505 188 F N 0.114 119.860 119.950 -0.339 0.000 2.581 188 F HA 0.428 4.956 4.527 0.002 0.000 0.311 188 F C -0.320 175.433 175.800 -0.078 0.000 1.113 188 F CA -0.872 56.848 58.000 -0.468 0.000 0.935 188 F CB 1.948 40.806 39.000 -0.237 0.000 1.232 188 F HN -0.355 nan 8.300 nan 0.000 0.445 189 I N 4.719 125.501 120.570 0.355 0.000 2.389 189 I HA 0.457 4.628 4.170 0.002 0.000 0.288 189 I C -0.754 175.552 176.117 0.314 0.000 0.999 189 I CA -0.537 60.938 61.300 0.291 0.000 1.129 189 I CB 1.667 39.796 38.000 0.215 0.000 1.288 189 I HN 0.443 nan 8.210 nan 0.000 0.444 190 I N 6.871 127.582 120.570 0.235 0.000 2.354 190 I HA 0.465 4.636 4.170 0.002 0.000 0.292 190 I C -0.304 175.886 176.117 0.122 0.000 0.989 190 I CA -0.329 61.104 61.300 0.222 0.000 1.188 190 I CB 1.762 39.828 38.000 0.109 0.000 1.342 190 I HN 0.537 nan 8.210 nan 0.000 0.457 191 M N 6.718 126.390 119.600 0.120 0.000 2.393 191 M HA 0.529 5.010 4.480 0.002 0.000 0.299 191 M C -1.533 174.804 176.300 0.062 0.000 1.103 191 M CA -0.779 54.566 55.300 0.075 0.000 0.910 191 M CB 2.263 34.910 32.600 0.078 0.000 1.659 191 M HN 0.349 nan 8.290 nan 0.000 0.445 192 I N 4.335 124.926 120.570 0.035 0.000 2.416 192 I HA 0.133 4.304 4.170 0.002 0.000 0.288 192 I C 1.207 177.337 176.117 0.023 0.000 1.051 192 I CA 0.283 61.594 61.300 0.018 0.000 1.375 192 I CB 0.999 38.995 38.000 -0.006 0.000 1.407 192 I HN 0.728 nan 8.210 nan 0.000 0.516 193 K N 5.107 125.518 120.400 0.019 0.000 2.148 193 K HA -0.011 4.310 4.320 0.002 0.000 0.204 193 K C 1.065 177.668 176.600 0.005 0.000 1.050 193 K CA 0.560 56.858 56.287 0.018 0.000 0.942 193 K CB -0.190 32.314 32.500 0.006 0.000 0.724 193 K HN 0.870 nan 8.250 nan 0.000 0.446 194 G N 1.555 110.344 108.800 -0.019 0.000 2.852 194 G HA2 -0.247 3.714 3.960 0.002 0.000 0.228 194 G HA3 -0.247 3.714 3.960 0.002 0.000 0.228 194 G C 0.114 174.987 174.900 -0.045 0.000 1.227 194 G CA 0.367 45.441 45.100 -0.043 0.000 0.854 194 G HN 0.406 nan 8.290 nan 0.000 0.573 195 D N 0.847 121.215 120.400 -0.053 0.000 2.389 195 D HA 0.014 4.655 4.640 0.002 0.000 0.221 195 D C 2.427 178.648 176.300 -0.131 0.000 0.974 195 D CA 1.448 55.428 54.000 -0.035 0.000 0.923 195 D CB -0.157 40.621 40.800 -0.037 0.000 0.892 195 D HN 0.566 nan 8.370 nan 0.000 0.518 196 A N -0.697 121.982 122.820 -0.235 0.000 1.941 196 A HA -0.188 4.132 4.320 0.002 0.000 0.220 196 A C 0.490 177.578 177.584 -0.827 0.000 1.407 196 A CA 1.666 53.392 52.037 -0.518 0.000 0.766 196 A CB -0.551 18.275 19.000 -0.291 0.000 0.838 196 A HN 0.373 nan 8.150 nan 0.000 0.482 197 Y N -4.850 115.375 120.300 -0.124 0.000 3.059 197 Y HA 0.578 5.129 4.550 0.002 0.000 0.301 197 Y C -0.318 175.494 175.900 -0.147 0.000 1.677 197 Y CA -0.665 57.250 58.100 -0.309 0.000 1.079 197 Y CB 0.751 38.881 38.460 -0.550 0.000 1.534 197 Y HN 0.591 nan 8.280 nan 0.000 0.473 198 Y N -1.824 118.549 120.300 0.121 0.000 2.853 198 Y HA 0.854 5.404 4.550 0.002 0.000 0.326 198 Y C -1.632 174.144 175.900 -0.207 0.000 1.384 198 Y CA -2.284 55.811 58.100 -0.007 0.000 1.077 198 Y CB 1.385 39.866 38.460 0.034 0.000 1.395 198 Y HN 0.375 nan 8.280 nan 0.000 0.451 199 M N 1.946 121.603 119.600 0.094 0.000 2.322 199 M HA 0.643 5.124 4.480 0.002 0.000 0.286 199 M C -2.063 174.262 176.300 0.041 0.000 1.111 199 M CA -0.302 54.924 55.300 -0.124 0.000 0.941 199 M CB 2.869 35.388 32.600 -0.135 0.000 1.671 199 M HN 0.709 nan 8.290 nan 0.000 0.470 200 F N -0.678 119.331 119.950 0.097 0.000 2.669 200 F HA 0.484 5.012 4.527 0.002 0.000 0.315 200 F C -0.249 175.514 175.800 -0.062 0.000 1.109 200 F CA -1.258 56.771 58.000 0.048 0.000 1.028 200 F CB 0.316 39.355 39.000 0.065 0.000 1.287 200 F HN 0.193 nan 8.300 nan 0.000 0.452 201 V N 0.498 120.489 119.914 0.129 0.000 2.295 201 V HA -0.088 4.033 4.120 0.002 0.000 0.246 201 V C 0.773 176.933 176.094 0.110 0.000 1.049 201 V CA 2.213 64.504 62.300 -0.016 0.000 1.024 201 V CB -0.519 31.274 31.823 -0.050 0.000 0.648 201 V HN 0.892 nan 8.190 nan 0.000 0.447 202 T N -0.080 114.568 114.554 0.157 0.000 2.824 202 T HA 0.616 4.967 4.350 0.002 0.000 0.282 202 T C 0.250 174.950 174.700 0.000 0.000 0.993 202 T CA -0.014 62.144 62.100 0.097 0.000 0.967 202 T CB 1.545 70.432 68.868 0.032 0.000 0.960 202 T HN 0.412 nan 8.240 nan 0.000 0.441 203 G N 2.342 111.140 108.800 -0.003 0.000 2.653 203 G HA2 0.367 4.328 3.960 0.002 0.000 0.265 203 G HA3 0.367 4.328 3.960 0.002 0.000 0.265 203 G C -1.663 173.060 174.900 -0.295 0.000 1.237 203 G CA -1.259 43.664 45.100 -0.295 0.000 0.946 203 G HN 0.433 nan 8.290 nan 0.000 0.522 204 P HA 0.043 nan 4.420 nan 0.000 0.222 204 P C 1.328 178.583 177.300 -0.075 0.000 1.153 204 P CA 0.761 63.760 63.100 -0.170 0.000 0.798 204 P CB 0.280 31.892 31.700 -0.148 0.000 0.796 205 E N 0.259 120.450 120.200 -0.014 0.000 2.082 205 E HA -0.235 4.116 4.350 0.002 0.000 0.215 205 E C 1.918 178.513 176.600 -0.008 0.000 1.048 205 E CA 1.271 57.677 56.400 0.009 0.000 0.869 205 E CB -1.527 28.201 29.700 0.047 0.000 0.773 205 E HN 0.222 nan 8.360 nan 0.000 0.466 206 I N 0.666 121.230 120.570 -0.010 0.000 2.657 206 I HA -0.284 3.887 4.170 0.002 0.000 0.261 206 I C 1.411 177.516 176.117 -0.020 0.000 1.212 206 I CA 1.069 62.363 61.300 -0.010 0.000 1.453 206 I CB -0.063 37.934 38.000 -0.005 0.000 1.092 206 I HN 0.155 nan 8.210 nan 0.000 0.452 207 T N 0.610 115.142 114.554 -0.036 0.000 2.523 207 T HA -0.238 4.113 4.350 0.002 0.000 0.253 207 T C 1.821 176.502 174.700 -0.032 0.000 1.139 207 T CA 1.534 63.610 62.100 -0.040 0.000 1.230 207 T CB -0.259 68.573 68.868 -0.060 0.000 0.871 207 T HN 0.112 nan 8.240 nan 0.000 0.396 208 K N 0.818 121.196 120.400 -0.036 0.000 2.228 208 K HA -0.091 4.230 4.320 0.002 0.000 0.205 208 K C 1.984 178.572 176.600 -0.020 0.000 1.045 208 K CA 0.826 57.095 56.287 -0.030 0.000 0.931 208 K CB -0.881 31.598 32.500 -0.035 0.000 0.727 208 K HN 0.167 nan 8.250 nan 0.000 0.458 209 V N -0.856 119.049 119.914 -0.015 0.000 2.295 209 V HA -0.224 3.897 4.120 0.002 0.000 0.246 209 V C 2.141 178.230 176.094 -0.007 0.000 1.049 209 V CA 1.762 64.058 62.300 -0.007 0.000 1.024 209 V CB -0.317 31.504 31.823 -0.002 0.000 0.648 209 V HN 0.121 nan 8.190 nan 0.000 0.447 210 V N -1.200 118.709 119.914 -0.009 0.000 2.273 210 V HA -0.024 4.097 4.120 0.002 0.000 0.242 210 V C 1.337 177.425 176.094 -0.010 0.000 1.035 210 V CA 1.298 63.593 62.300 -0.008 0.000 1.013 210 V CB -0.001 31.817 31.823 -0.008 0.000 0.652 210 V HN 0.246 nan 8.190 nan 0.000 0.452 211 L N -0.879 120.335 121.223 -0.015 0.000 2.884 211 L HA 0.643 4.984 4.340 0.002 0.000 0.199 211 L C 0.928 177.787 176.870 -0.018 0.000 1.828 211 L CA 0.914 55.745 54.840 -0.016 0.000 2.124 211 L CB -0.381 41.667 42.059 -0.019 0.000 2.736 211 L HN 0.188 nan 8.230 nan 0.000 0.592 212 G N 0.000 108.788 108.800 -0.021 0.000 4.412 212 G HA2 0.336 4.297 3.960 0.002 0.000 0.262 212 G HA3 0.336 4.297 3.960 0.002 0.000 0.262 212 G C -0.655 174.228 174.900 -0.028 0.000 1.142 212 G CA -0.050 45.036 45.100 -0.023 0.000 0.783 212 G HN 0.291 nan 8.290 nan 0.000 0.533 213 E N 1.912 122.091 120.200 -0.035 0.000 2.731 213 E HA 0.069 4.420 4.350 0.002 0.000 0.248 213 E C -0.305 176.261 176.600 -0.056 0.000 1.084 213 E CA -0.438 55.937 56.400 -0.042 0.000 0.776 213 E CB 0.879 30.556 29.700 -0.038 0.000 1.404 213 E HN 0.514 nan 8.360 nan 0.000 0.395 214 E N 3.099 123.263 120.200 -0.061 0.000 2.480 214 E HA 0.018 4.369 4.350 0.002 0.000 0.258 214 E C -1.170 175.373 176.600 -0.096 0.000 0.984 214 E CA 0.017 56.368 56.400 -0.082 0.000 0.930 214 E CB 1.277 30.928 29.700 -0.082 0.000 0.936 214 E HN 0.169 nan 8.360 nan 0.000 0.466 215 V N 3.679 123.520 119.914 -0.122 0.000 2.487 215 V HA 0.271 4.392 4.120 0.002 0.000 0.298 215 V C -0.375 175.613 176.094 -0.175 0.000 1.028 215 V CA -0.586 61.638 62.300 -0.127 0.000 0.860 215 V CB 2.002 33.754 31.823 -0.118 0.000 0.991 215 V HN 0.811 nan 8.190 nan 0.000 0.427 216 S N 5.793 121.400 115.700 -0.155 0.000 2.579 216 S HA 0.293 4.764 4.470 0.002 0.000 0.275 216 S C 0.920 175.462 174.600 -0.097 0.000 1.345 216 S CA -0.024 58.061 58.200 -0.192 0.000 1.031 216 S CB 0.642 63.775 63.200 -0.112 0.000 0.892 216 S HN 0.705 nan 8.310 nan 0.000 0.529 217 F N 0.798 120.665 119.950 -0.138 0.000 2.091 217 F HA -0.219 4.310 4.527 0.003 0.000 0.299 217 F C 2.688 178.463 175.800 -0.043 0.000 1.103 217 F CA 0.663 58.539 58.000 -0.206 0.000 1.228 217 F CB -0.071 38.651 39.000 -0.463 0.000 0.984 217 F HN 0.524 nan 8.300 nan 0.000 0.477 218 Q N 0.221 120.145 119.800 0.206 0.000 2.119 218 Q HA -0.173 4.168 4.340 0.002 0.000 0.201 218 Q C 1.597 177.644 176.000 0.078 0.000 0.972 218 Q CA 1.298 57.199 55.803 0.163 0.000 0.847 218 Q CB -0.581 28.228 28.738 0.118 0.000 0.903 218 Q HN 0.451 nan 8.270 nan 0.000 0.433 219 D N 0.076 120.494 120.400 0.030 0.000 2.224 219 D HA -0.085 4.556 4.640 0.002 0.000 0.205 219 D C 1.889 178.175 176.300 -0.024 0.000 0.965 219 D CA 0.347 54.341 54.000 -0.010 0.000 0.852 219 D CB 0.099 40.880 40.800 -0.032 0.000 0.947 219 D HN 0.111 nan 8.370 nan 0.000 0.494 220 L N -0.374 120.845 121.223 -0.006 0.000 2.127 220 L HA 0.226 4.567 4.340 0.002 0.000 0.203 220 L C 1.465 178.375 176.870 0.067 0.000 1.080 220 L CA 1.443 56.265 54.840 -0.029 0.000 0.768 220 L CB 0.073 42.017 42.059 -0.193 0.000 0.924 220 L HN 0.044 nan 8.230 nan 0.000 0.444 221 G N -0.952 107.984 108.800 0.227 0.000 5.302 221 G HA2 0.403 4.364 3.960 0.002 0.000 0.223 221 G HA3 0.403 4.364 3.960 0.002 0.000 0.223 221 G C 0.306 175.329 174.900 0.205 0.000 0.832 221 G CA 0.085 45.307 45.100 0.204 0.000 0.714 221 G HN 0.536 nan 8.290 nan 0.000 0.444 222 G N -0.536 108.333 108.800 0.115 0.000 2.634 222 G HA2 0.486 4.447 3.960 0.002 0.000 0.255 222 G HA3 0.486 4.447 3.960 0.002 0.000 0.255 222 G C 1.318 176.276 174.900 0.096 0.000 1.205 222 G CA 0.343 45.536 45.100 0.156 0.000 0.884 222 G HN 0.648 nan 8.290 nan 0.000 0.549 223 A N 0.013 122.903 122.820 0.117 0.000 2.024 223 A HA -0.008 4.313 4.320 0.002 0.000 0.220 223 A C 2.443 180.061 177.584 0.057 0.000 1.164 223 A CA 1.789 53.889 52.037 0.105 0.000 0.643 223 A CB -0.362 18.687 19.000 0.082 0.000 0.806 223 A HN 0.506 nan 8.150 nan 0.000 0.451 224 V N -0.102 119.824 119.914 0.020 0.000 2.323 224 V HA -0.217 3.904 4.120 0.002 0.000 0.244 224 V C 2.731 178.812 176.094 -0.021 0.000 1.041 224 V CA 1.887 64.184 62.300 -0.006 0.000 1.025 224 V CB -0.814 31.000 31.823 -0.016 0.000 0.656 224 V HN 0.596 nan 8.190 nan 0.000 0.451 225 V N -0.715 119.154 119.914 -0.075 0.000 2.295 225 V HA -0.285 3.836 4.120 0.002 0.000 0.246 225 V C 2.410 178.417 176.094 -0.145 0.000 1.049 225 V CA 2.254 64.475 62.300 -0.131 0.000 1.024 225 V CB -1.050 30.640 31.823 -0.221 0.000 0.648 225 V HN 0.604 nan 8.190 nan 0.000 0.447 226 H N 0.885 119.940 119.070 -0.025 0.000 2.423 226 H HA 0.168 4.726 4.556 0.003 0.000 0.297 226 H C 2.395 177.629 175.328 -0.156 0.000 1.075 226 H CA 1.866 57.854 56.048 -0.100 0.000 1.342 226 H CB -0.435 29.285 29.762 -0.069 0.000 1.395 226 H HN 0.626 nan 8.280 nan 0.000 0.530 227 A N 0.275 123.123 122.820 0.047 0.000 2.072 227 A HA -0.052 4.269 4.320 0.002 0.000 0.216 227 A C 2.420 180.076 177.584 0.119 0.000 1.156 227 A CA 1.526 53.598 52.037 0.058 0.000 0.701 227 A CB -0.240 18.822 19.000 0.105 0.000 0.816 227 A HN 0.532 nan 8.150 nan 0.000 0.458 228 T N -4.197 110.420 114.554 0.103 0.000 3.000 228 T HA 0.226 4.577 4.350 0.002 0.000 0.248 228 T C 1.633 176.494 174.700 0.268 0.000 1.034 228 T CA 0.686 62.905 62.100 0.199 0.000 1.060 228 T CB 0.109 69.049 68.868 0.120 0.000 0.983 228 T HN 0.353 nan 8.240 nan 0.000 0.482 229 K N 1.233 121.708 120.400 0.125 0.000 2.325 229 K HA 0.193 4.514 4.320 0.002 0.000 0.203 229 K C 2.559 179.213 176.600 0.090 0.000 1.128 229 K CA 0.971 57.353 56.287 0.158 0.000 0.931 229 K CB 0.227 32.768 32.500 0.068 0.000 1.125 229 K HN 0.377 nan 8.250 nan 0.000 0.487 230 S N -0.132 115.494 115.700 -0.123 0.000 2.478 230 S HA 0.090 4.561 4.470 0.002 0.000 0.222 230 S C 1.553 175.703 174.600 -0.750 0.000 1.008 230 S CA 0.721 58.806 58.200 -0.192 0.000 0.928 230 S CB 0.279 63.504 63.200 0.042 0.000 0.781 230 S HN 0.446 nan 8.310 nan 0.000 0.518 231 G N 0.569 108.519 108.800 -1.416 0.000 2.162 231 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 231 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 231 G C 0.727 175.086 174.900 -0.902 0.000 0.976 231 G CA 0.388 44.124 45.100 -2.272 0.000 0.655 231 G HN 0.657 nan 8.290 nan 0.000 0.533 232 V N -0.484 119.121 119.914 -0.515 0.000 2.667 232 V HA 0.045 4.166 4.120 0.002 0.000 0.252 232 V C 1.627 177.527 176.094 -0.324 0.000 1.065 232 V CA 1.678 63.767 62.300 -0.351 0.000 1.083 232 V CB 0.232 31.830 31.823 -0.374 0.000 0.692 232 V HN 0.317 nan 8.190 nan 0.000 0.468 233 V N -0.228 119.528 119.914 -0.263 0.000 2.435 233 V HA 0.288 4.409 4.120 0.002 0.000 0.290 233 V C 0.750 176.672 176.094 -0.287 0.000 1.030 233 V CA -0.399 61.804 62.300 -0.160 0.000 0.881 233 V CB 1.242 33.068 31.823 0.005 0.000 0.983 233 V HN 0.456 nan 8.190 nan 0.000 0.445 234 H N 3.374 122.328 119.070 -0.193 0.000 2.465 234 H HA 0.325 4.883 4.556 0.002 0.000 0.289 234 H C -0.377 174.579 175.328 -0.619 0.000 1.022 234 H CA 0.800 56.531 56.048 -0.528 0.000 1.340 234 H CB 0.145 29.566 29.762 -0.569 0.000 1.437 234 H HN 0.512 nan 8.280 nan 0.000 0.539 235 F N 0.442 120.470 119.950 0.130 0.000 2.557 235 F HA 0.321 4.849 4.527 0.000 0.000 0.316 235 F C -0.471 175.375 175.800 0.077 0.000 1.141 235 F CA -0.924 57.129 58.000 0.089 0.000 0.922 235 F CB 1.860 40.884 39.000 0.040 0.000 1.194 235 F HN -0.104 nan 8.300 nan 0.000 0.443 236 M N 5.103 124.862 119.600 0.265 0.000 2.205 236 M HA 0.743 5.224 4.480 0.002 0.000 0.344 236 M C -1.955 174.426 176.300 0.135 0.000 1.085 236 M CA -0.490 54.908 55.300 0.163 0.000 1.001 236 M CB 1.348 34.018 32.600 0.117 0.000 1.626 236 M HN 0.516 nan 8.290 nan 0.000 0.442 237 V N 4.171 124.136 119.914 0.086 0.000 3.074 237 V HA 0.394 4.515 4.120 0.002 0.000 0.314 237 V C -0.227 175.879 176.094 0.021 0.000 1.117 237 V CA -0.358 61.971 62.300 0.049 0.000 1.014 237 V CB 2.457 34.295 31.823 0.026 0.000 1.057 237 V HN 0.953 nan 8.190 nan 0.000 0.438 238 D N 1.216 121.620 120.400 0.006 0.000 2.305 238 D HA 0.115 4.756 4.640 0.002 0.000 0.206 238 D C 0.499 176.787 176.300 -0.020 0.000 0.974 238 D CA 1.055 55.050 54.000 -0.008 0.000 0.871 238 D CB 0.574 41.368 40.800 -0.009 0.000 0.947 238 D HN 0.643 nan 8.370 nan 0.000 0.516 239 S N -1.148 114.539 115.700 -0.023 0.000 2.618 239 S HA 0.326 4.797 4.470 0.002 0.000 0.277 239 S C 0.637 175.215 174.600 -0.036 0.000 1.138 239 S CA -0.829 57.351 58.200 -0.033 0.000 0.844 239 S CB 2.381 65.559 63.200 -0.036 0.000 1.127 239 S HN -0.148 nan 8.310 nan 0.000 0.474 240 E N 0.423 120.599 120.200 -0.041 0.000 2.153 240 E HA -0.187 4.164 4.350 0.002 0.000 0.194 240 E C 1.449 178.017 176.600 -0.054 0.000 0.988 240 E CA 1.222 57.596 56.400 -0.044 0.000 0.811 240 E CB -0.187 29.489 29.700 -0.041 0.000 0.746 240 E HN 0.595 nan 8.360 nan 0.000 0.466 241 Q N 0.853 120.621 119.800 -0.052 0.000 2.079 241 Q HA -0.134 4.207 4.340 0.002 0.000 0.200 241 Q C 1.755 177.716 176.000 -0.065 0.000 0.974 241 Q CA 1.219 56.988 55.803 -0.058 0.000 0.840 241 Q CB 0.042 28.749 28.738 -0.051 0.000 0.898 241 Q HN 0.305 nan 8.270 nan 0.000 0.430 242 E N -0.118 120.048 120.200 -0.057 0.000 2.150 242 E HA -0.119 4.232 4.350 0.002 0.000 0.193 242 E C 1.863 178.416 176.600 -0.079 0.000 0.985 242 E CA 0.724 57.087 56.400 -0.062 0.000 0.814 242 E CB -0.123 29.551 29.700 -0.043 0.000 0.752 242 E HN 0.374 nan 8.360 nan 0.000 0.466 243 A N 2.151 124.929 122.820 -0.069 0.000 1.877 243 A HA -0.160 4.161 4.320 0.002 0.000 0.216 243 A C 2.275 179.793 177.584 -0.110 0.000 1.186 243 A CA 1.308 53.299 52.037 -0.076 0.000 0.620 243 A CB -0.582 18.387 19.000 -0.052 0.000 0.822 243 A HN 0.384 nan 8.150 nan 0.000 0.443 244 I N -1.419 119.084 120.570 -0.112 0.000 2.761 244 I HA -0.106 4.065 4.170 0.002 0.000 0.261 244 I C 1.431 177.458 176.117 -0.151 0.000 1.198 244 I CA 1.850 63.065 61.300 -0.142 0.000 1.482 244 I CB -1.480 36.433 38.000 -0.145 0.000 1.100 244 I HN 0.351 nan 8.210 nan 0.000 0.445 245 N N 0.864 119.486 118.700 -0.130 0.000 2.171 245 N HA -0.125 4.616 4.740 0.002 0.000 0.184 245 N C 1.932 177.348 175.510 -0.156 0.000 1.021 245 N CA 0.944 53.917 53.050 -0.128 0.000 0.854 245 N CB 0.029 38.455 38.487 -0.101 0.000 0.994 245 N HN 0.244 nan 8.380 nan 0.000 0.426 246 L N 1.285 122.401 121.223 -0.179 0.000 2.093 246 L HA -0.066 4.275 4.340 0.002 0.000 0.208 246 L C 2.012 178.708 176.870 -0.291 0.000 1.085 246 L CA 1.675 56.360 54.840 -0.259 0.000 0.755 246 L CB -0.830 41.041 42.059 -0.314 0.000 0.904 246 L HN 0.055 nan 8.230 nan 0.000 0.435 247 T N -0.311 114.102 114.554 -0.235 0.000 2.746 247 T HA -0.195 4.156 4.350 0.002 0.000 0.267 247 T C 1.857 176.433 174.700 -0.207 0.000 1.039 247 T CA 1.752 63.722 62.100 -0.218 0.000 1.142 247 T CB -0.125 68.632 68.868 -0.185 0.000 0.866 247 T HN 0.378 nan 8.240 nan 0.000 0.444 248 K N 0.625 120.909 120.400 -0.195 0.000 2.097 248 K HA -0.014 4.307 4.320 0.002 0.000 0.205 248 K C 2.535 179.032 176.600 -0.171 0.000 1.050 248 K CA 0.793 56.974 56.287 -0.177 0.000 0.938 248 K CB -0.128 32.276 32.500 -0.161 0.000 0.718 248 K HN 0.183 nan 8.250 nan 0.000 0.442 249 R N 1.369 121.763 120.500 -0.177 0.000 2.092 249 R HA -0.050 4.291 4.340 0.002 0.000 0.231 249 R C 2.289 178.503 176.300 -0.143 0.000 1.119 249 R CA 0.816 56.819 56.100 -0.161 0.000 0.970 249 R CB -0.158 30.061 30.300 -0.135 0.000 0.864 249 R HN 0.184 nan 8.270 nan 0.000 0.440 250 L N 0.839 121.939 121.223 -0.204 0.000 2.017 250 L HA -0.182 4.159 4.340 0.002 0.000 0.208 250 L C 2.269 179.023 176.870 -0.193 0.000 1.073 250 L CA 1.328 56.027 54.840 -0.235 0.000 0.745 250 L CB -0.254 41.579 42.059 -0.377 0.000 0.894 250 L HN 0.331 nan 8.230 nan 0.000 0.432 251 L N -0.354 120.765 121.223 -0.174 0.000 2.127 251 L HA -0.239 4.101 4.340 0.002 0.000 0.211 251 L C 2.777 179.567 176.870 -0.134 0.000 1.089 251 L CA 1.499 56.259 54.840 -0.134 0.000 0.757 251 L CB -0.571 41.420 42.059 -0.114 0.000 0.899 251 L HN 0.446 nan 8.230 nan 0.000 0.434 252 S N -1.362 114.231 115.700 -0.178 0.000 2.447 252 S HA -0.185 4.286 4.470 0.002 0.000 0.233 252 S C 1.682 176.105 174.600 -0.295 0.000 1.006 252 S CA 0.807 58.862 58.200 -0.240 0.000 0.957 252 S CB -0.465 62.541 63.200 -0.324 0.000 0.773 252 S HN 0.435 nan 8.310 nan 0.000 0.507 253 Y N 1.331 121.519 120.300 -0.187 0.000 2.500 253 Y HA 0.493 5.043 4.550 0.001 0.000 0.270 253 Y C 0.838 176.603 175.900 -0.224 0.000 1.134 253 Y CA -0.392 57.580 58.100 -0.213 0.000 1.293 253 Y CB 0.106 38.349 38.460 -0.362 0.000 1.063 253 Y HN 0.209 nan 8.280 nan 0.000 0.534 254 L N 2.255 123.431 121.223 -0.079 0.000 2.344 254 L HA 0.419 4.760 4.340 0.002 0.000 0.272 254 L C -2.253 174.596 176.870 -0.035 0.000 1.035 254 L CA -2.194 52.603 54.840 -0.071 0.000 0.807 254 L CB 1.312 43.314 42.059 -0.096 0.000 1.237 254 L HN -0.206 nan 8.230 nan 0.000 0.442 255 P HA 0.208 nan 4.420 nan 0.000 0.278 255 P C -0.135 177.185 177.300 0.033 0.000 1.266 255 P CA -0.529 62.596 63.100 0.042 0.000 0.807 255 P CB 1.361 33.122 31.700 0.101 0.000 1.094 256 S N -0.443 115.292 115.700 0.060 0.000 2.428 256 S HA -0.018 4.452 4.470 0.002 0.000 0.230 256 S C 0.991 175.657 174.600 0.109 0.000 1.014 256 S CA 0.682 58.923 58.200 0.068 0.000 0.957 256 S CB -0.592 62.650 63.200 0.071 0.000 0.784 256 S HN 0.676 nan 8.310 nan 0.000 0.499 257 N N -0.011 118.786 118.700 0.163 0.000 3.020 257 N HA 0.085 4.826 4.740 0.002 0.000 0.248 257 N C -0.800 174.882 175.510 0.286 0.000 1.480 257 N CA -0.550 52.648 53.050 0.248 0.000 0.874 257 N CB 0.477 39.048 38.487 0.141 0.000 1.433 257 N HN 0.008 nan 8.380 nan 0.000 0.530 258 N N -0.258 118.552 118.700 0.184 0.000 2.573 258 N HA -0.070 4.671 4.740 0.002 0.000 0.187 258 N C 0.591 176.087 175.510 -0.023 0.000 1.107 258 N CA 1.068 54.084 53.050 -0.056 0.000 0.918 258 N CB -0.207 38.090 38.487 -0.318 0.000 0.966 258 N HN 0.489 nan 8.380 nan 0.000 0.448 259 M N 0.300 119.914 119.600 0.024 0.000 2.495 259 M HA 0.219 4.700 4.480 0.002 0.000 0.237 259 M C -0.311 176.010 176.300 0.035 0.000 1.131 259 M CA 0.260 55.570 55.300 0.016 0.000 1.032 259 M CB -0.377 32.232 32.600 0.015 0.000 1.513 259 M HN 0.210 nan 8.290 nan 0.000 0.488 260 E N 0.172 120.408 120.200 0.059 0.000 2.299 260 E HA 0.392 4.743 4.350 0.002 0.000 0.265 260 E C -0.889 175.754 176.600 0.071 0.000 0.911 260 E CA -0.706 55.733 56.400 0.064 0.000 0.789 260 E CB 1.908 31.650 29.700 0.070 0.000 1.246 260 E HN -0.061 nan 8.360 nan 0.000 0.427 261 E N 2.322 122.564 120.200 0.069 0.000 2.343 261 E HA 0.179 4.530 4.350 0.002 0.000 0.269 261 E C -2.245 174.400 176.600 0.075 0.000 1.047 261 E CA -1.874 54.569 56.400 0.072 0.000 0.874 261 E CB 0.545 30.296 29.700 0.084 0.000 1.033 261 E HN 0.110 nan 8.360 nan 0.000 0.409 262 P HA 0.146 nan 4.420 nan 0.000 0.272 262 P C -2.486 174.842 177.300 0.048 0.000 1.223 262 P CA -1.248 61.885 63.100 0.056 0.000 0.784 262 P CB -0.062 31.677 31.700 0.065 0.000 0.923 263 P HA 0.026 nan 4.420 nan 0.000 0.269 263 P C 0.185 177.517 177.300 0.053 0.000 1.209 263 P CA 0.114 63.251 63.100 0.061 0.000 0.776 263 P CB 0.572 32.286 31.700 0.023 0.000 0.876 264 Y N 1.529 121.838 120.300 0.014 0.000 2.457 264 Y HA 0.070 4.621 4.550 0.001 0.000 0.292 264 Y C 1.423 177.324 175.900 0.002 0.000 1.125 264 Y CA 0.340 58.452 58.100 0.020 0.000 1.254 264 Y CB -0.385 38.088 38.460 0.022 0.000 1.012 264 Y HN 0.218 nan 8.280 nan 0.000 0.555 265 I N 3.067 123.712 120.570 0.124 0.000 2.731 265 I HA -0.376 3.795 4.170 0.002 0.000 0.126 265 I C -0.857 175.287 176.117 0.045 0.000 0.882 265 I CA 0.942 62.266 61.300 0.039 0.000 2.786 265 I CB -0.993 36.971 38.000 -0.060 0.000 0.553 265 I HN 0.389 nan 8.210 nan 0.000 0.352 266 D N 3.098 123.534 120.400 0.058 0.000 4.303 266 D HA -0.108 4.533 4.640 0.002 0.000 0.230 266 D C 0.145 176.491 176.300 0.076 0.000 1.172 266 D CA 0.812 54.842 54.000 0.050 0.000 1.001 266 D CB -0.196 40.619 40.800 0.024 0.000 0.641 266 D HN 0.668 nan 8.370 nan 0.000 0.296 267 T N 2.132 116.726 114.554 0.066 0.000 2.355 267 T HA 0.244 4.595 4.350 0.002 0.000 0.194 267 T C 1.014 175.761 174.700 0.080 0.000 1.049 267 T CA 1.223 63.363 62.100 0.067 0.000 1.211 267 T CB 0.129 69.019 68.868 0.037 0.000 0.997 267 T HN 0.552 nan 8.240 nan 0.000 0.448 268 G N 2.468 111.334 108.800 0.110 0.000 3.712 268 G HA2 0.445 4.406 3.960 0.002 0.000 0.327 268 G HA3 0.445 4.406 3.960 0.002 0.000 0.327 268 G C 0.095 175.054 174.900 0.098 0.000 1.566 268 G CA -0.578 44.584 45.100 0.102 0.000 0.953 268 G HN 0.661 nan 8.290 nan 0.000 0.488 269 D N 1.516 121.959 120.400 0.071 0.000 2.389 269 D HA 0.114 4.755 4.640 0.002 0.000 0.206 269 D C -0.563 175.768 176.300 0.050 0.000 1.055 269 D CA -0.266 53.770 54.000 0.061 0.000 0.856 269 D CB 0.306 41.133 40.800 0.045 0.000 0.957 269 D HN 0.333 nan 8.370 nan 0.000 0.509 270 P HA 0.065 nan 4.420 nan 0.000 0.290 270 P C -0.670 176.654 177.300 0.040 0.000 1.584 270 P CA 0.150 63.274 63.100 0.040 0.000 0.813 270 P CB -0.580 31.144 31.700 0.039 0.000 1.775 271 A N 1.155 124.000 122.820 0.042 0.000 2.545 271 A HA 0.283 4.604 4.320 0.002 0.000 0.297 271 A C 0.243 177.842 177.584 0.025 0.000 1.340 271 A CA 0.167 52.227 52.037 0.038 0.000 1.016 271 A CB -0.145 18.881 19.000 0.043 0.000 1.122 271 A HN 0.258 nan 8.150 nan 0.000 0.537 272 D N 0.495 120.907 120.400 0.020 0.000 3.650 272 D HA 0.190 4.831 4.640 0.002 0.000 0.341 272 D C -0.029 176.271 176.300 0.001 0.000 1.479 272 D CA -0.689 53.315 54.000 0.008 0.000 0.963 272 D CB 0.485 41.289 40.800 0.008 0.000 1.449 272 D HN 0.502 nan 8.370 nan 0.000 0.601 273 R N 0.402 120.898 120.500 -0.008 0.000 2.919 273 R HA 0.157 4.498 4.340 0.002 0.000 0.284 273 R C -0.299 175.996 176.300 -0.009 0.000 1.104 273 R CA 0.221 56.310 56.100 -0.019 0.000 1.207 273 R CB 0.181 30.466 30.300 -0.026 0.000 1.162 273 R HN 0.287 nan 8.270 nan 0.000 0.561 274 D N 0.600 120.987 120.400 -0.022 0.000 3.035 274 D HA 0.168 4.809 4.640 0.002 0.000 0.290 274 D C -0.463 175.833 176.300 -0.007 0.000 1.360 274 D CA -0.068 53.928 54.000 -0.007 0.000 0.862 274 D CB 0.453 41.243 40.800 -0.016 0.000 1.078 274 D HN 0.646 nan 8.370 nan 0.000 0.487 275 A N 1.169 123.987 122.820 -0.003 0.000 1.897 275 A HA -0.242 4.079 4.320 0.002 0.000 0.251 275 A C 0.875 178.453 177.584 -0.010 0.000 1.288 275 A CA 0.628 52.663 52.037 -0.002 0.000 0.747 275 A CB -1.894 17.112 19.000 0.010 0.000 1.182 275 A HN 0.342 nan 8.150 nan 0.000 0.292 276 T N -0.022 114.519 114.554 -0.023 0.000 2.265 276 T HA 0.087 4.438 4.350 0.002 0.000 0.553 276 T C 1.653 176.336 174.700 -0.027 0.000 0.873 276 T CA 2.200 64.282 62.100 -0.031 0.000 3.443 276 T CB -1.175 67.679 68.868 -0.023 0.000 1.306 276 T HN 2.429 nan 8.240 nan 0.000 0.297 277 G N 0.461 109.237 108.800 -0.039 0.000 4.386 277 G HA2 0.034 3.995 3.960 0.002 0.000 0.219 277 G HA3 0.034 3.995 3.960 0.002 0.000 0.219 277 G C 0.858 175.741 174.900 -0.029 0.000 0.758 277 G CA 0.320 45.404 45.100 -0.027 0.000 0.861 277 G HN 0.597 nan 8.290 nan 0.000 0.642 278 V N 1.974 121.856 119.914 -0.054 0.000 2.515 278 V HA -0.029 4.092 4.120 0.002 0.000 0.250 278 V C 2.539 178.588 176.094 -0.074 0.000 1.058 278 V CA 2.719 64.998 62.300 -0.036 0.000 1.064 278 V CB 0.251 32.040 31.823 -0.057 0.000 0.675 278 V HN 0.543 nan 8.190 nan 0.000 0.461 279 E N -0.807 119.287 120.200 -0.177 0.000 2.511 279 E HA -0.163 4.188 4.350 0.002 0.000 0.196 279 E C 1.636 178.198 176.600 -0.065 0.000 1.066 279 E CA 0.560 56.855 56.400 -0.175 0.000 0.871 279 E CB -0.276 29.281 29.700 -0.239 0.000 0.863 279 E HN 0.675 nan 8.360 nan 0.000 0.520 280 Q N 0.591 120.364 119.800 -0.045 0.000 2.212 280 Q HA 0.118 4.459 4.340 0.002 0.000 0.199 280 Q C 2.483 178.468 176.000 -0.024 0.000 0.950 280 Q CA 0.572 56.359 55.803 -0.027 0.000 0.863 280 Q CB -0.165 28.564 28.738 -0.014 0.000 0.944 280 Q HN 0.391 nan 8.270 nan 0.000 0.465 281 I N 0.962 121.522 120.570 -0.017 0.000 2.423 281 I HA -0.146 4.025 4.170 0.002 0.000 0.254 281 I C 0.687 176.695 176.117 -0.183 0.000 1.151 281 I CA 0.532 61.813 61.300 -0.030 0.000 1.421 281 I CB -0.018 37.995 38.000 0.021 0.000 1.079 281 I HN -0.122 nan 8.210 nan 0.000 0.431 282 V N 3.005 122.770 119.914 -0.248 0.000 2.408 282 V HA 0.171 4.292 4.120 0.002 0.000 0.267 282 V C -1.964 174.038 176.094 -0.154 0.000 1.047 282 V CA -1.407 60.649 62.300 -0.406 0.000 0.937 282 V CB 0.408 32.051 31.823 -0.300 0.000 0.999 282 V HN 0.032 nan 8.190 nan 0.000 0.472 283 P HA 0.141 nan 4.420 nan 0.000 0.267 283 P C 0.640 177.939 177.300 -0.003 0.000 1.200 283 P CA -0.118 62.977 63.100 -0.008 0.000 0.772 283 P CB 0.553 32.278 31.700 0.042 0.000 0.855 284 N N 0.511 119.217 118.700 0.009 0.000 2.270 284 N HA -0.099 4.642 4.740 0.002 0.000 0.181 284 N C 0.367 175.893 175.510 0.027 0.000 1.016 284 N CA 1.067 54.127 53.050 0.017 0.000 0.870 284 N CB -0.387 38.110 38.487 0.017 0.000 0.979 284 N HN 0.510 nan 8.380 nan 0.000 0.431 285 D N 1.133 121.550 120.400 0.030 0.000 2.348 285 D HA 0.147 4.788 4.640 0.002 0.000 0.259 285 D C 0.696 177.023 176.300 0.046 0.000 1.296 285 D CA -0.155 53.867 54.000 0.037 0.000 0.931 285 D CB 0.768 41.589 40.800 0.035 0.000 1.067 285 D HN 0.112 nan 8.370 nan 0.000 0.503 286 A N 3.546 126.395 122.820 0.049 0.000 2.245 286 A HA -0.060 4.261 4.320 0.002 0.000 0.217 286 A C 1.744 179.365 177.584 0.063 0.000 1.171 286 A CA 1.595 53.667 52.037 0.058 0.000 0.688 286 A CB -0.016 19.024 19.000 0.066 0.000 0.781 286 A HN 0.574 nan 8.150 nan 0.000 0.479 287 A N -1.148 121.705 122.820 0.055 0.000 2.390 287 A HA 0.289 4.610 4.320 0.002 0.000 0.232 287 A C 0.778 178.391 177.584 0.048 0.000 1.233 287 A CA -0.159 51.907 52.037 0.049 0.000 0.907 287 A CB 0.147 19.172 19.000 0.040 0.000 0.967 287 A HN 0.380 nan 8.150 nan 0.000 0.512 288 K N 1.802 122.239 120.400 0.060 0.000 2.172 288 K HA 0.372 4.693 4.320 0.002 0.000 0.276 288 K C -2.551 174.113 176.600 0.107 0.000 1.013 288 K CA -1.898 54.428 56.287 0.065 0.000 0.913 288 K CB 1.332 33.869 32.500 0.061 0.000 1.055 288 K HN 0.211 nan 8.250 nan 0.000 0.461 289 P HA 0.150 nan 4.420 nan 0.000 0.279 289 P C -1.328 176.061 177.300 0.148 0.000 1.282 289 P CA -0.163 62.961 63.100 0.040 0.000 0.788 289 P CB 0.439 32.102 31.700 -0.061 0.000 1.139 290 Y N -3.851 116.420 120.300 -0.048 0.000 2.702 290 Y HA 0.457 5.008 4.550 0.001 0.000 0.336 290 Y C -1.203 174.653 175.900 -0.074 0.000 1.203 290 Y CA -1.484 56.587 58.100 -0.047 0.000 1.072 290 Y CB 0.035 38.474 38.460 -0.035 0.000 1.327 290 Y HN 0.206 nan 8.280 nan 0.000 0.456 291 N N 2.040 120.721 118.700 -0.032 0.000 2.406 291 N HA 0.169 4.910 4.740 0.002 0.000 0.251 291 N C 0.587 176.023 175.510 -0.124 0.000 1.069 291 N CA -0.423 52.537 53.050 -0.149 0.000 0.947 291 N CB 1.337 39.772 38.487 -0.087 0.000 1.111 291 N HN 0.927 nan 8.380 nan 0.000 0.497 292 M N 3.917 123.347 119.600 -0.283 0.000 2.213 292 M HA -0.009 4.472 4.480 0.002 0.000 0.263 292 M C 1.400 177.538 176.300 -0.269 0.000 1.062 292 M CA 1.568 56.754 55.300 -0.190 0.000 1.105 292 M CB -0.030 32.410 32.600 -0.266 0.000 1.385 292 M HN 0.553 nan 8.290 nan 0.000 0.417 293 R N -0.249 120.013 120.500 -0.395 0.000 2.159 293 R HA -0.157 4.184 4.340 0.002 0.000 0.237 293 R C 2.020 177.689 176.300 -1.052 0.000 1.131 293 R CA 1.698 57.358 56.100 -0.733 0.000 0.982 293 R CB -0.509 29.375 30.300 -0.692 0.000 0.868 293 R HN 0.588 nan 8.270 nan 0.000 0.453 294 E N 0.562 120.429 120.200 -0.554 0.000 2.106 294 E HA -0.135 4.216 4.350 0.002 0.000 0.192 294 E C 1.975 178.508 176.600 -0.111 0.000 0.984 294 E CA 0.872 57.106 56.400 -0.277 0.000 0.806 294 E CB -0.007 29.673 29.700 -0.033 0.000 0.750 294 E HN 0.332 nan 8.360 nan 0.000 0.458 295 I N 0.974 121.498 120.570 -0.077 0.000 2.202 295 I HA -0.245 3.926 4.170 0.002 0.000 0.242 295 I C 2.671 178.782 176.117 -0.010 0.000 1.091 295 I CA 0.859 62.179 61.300 0.033 0.000 1.368 295 I CB -0.296 37.742 38.000 0.064 0.000 1.058 295 I HN 0.190 nan 8.210 nan 0.000 0.410 296 I N -0.178 120.299 120.570 -0.156 0.000 2.226 296 I HA -0.334 3.837 4.170 0.002 0.000 0.245 296 I C 2.491 178.611 176.117 0.005 0.000 1.100 296 I CA 1.701 62.908 61.300 -0.155 0.000 1.374 296 I CB -0.631 37.125 38.000 -0.407 0.000 1.057 296 I HN 0.140 nan 8.210 nan 0.000 0.413 297 Y N 1.363 121.623 120.300 -0.066 0.000 2.139 297 Y HA -0.263 4.288 4.550 0.001 0.000 0.282 297 Y C 2.504 178.419 175.900 0.025 0.000 1.179 297 Y CA 1.211 59.309 58.100 -0.003 0.000 1.161 297 Y CB -0.408 38.063 38.460 0.017 0.000 0.970 297 Y HN 0.200 nan 8.280 nan 0.000 0.511 298 K N 0.006 120.521 120.400 0.190 0.000 2.288 298 K HA -0.081 4.239 4.320 0.002 0.000 0.201 298 K C 1.740 178.400 176.600 0.101 0.000 1.048 298 K CA 0.960 57.323 56.287 0.126 0.000 0.956 298 K CB -0.038 32.524 32.500 0.102 0.000 0.746 298 K HN 0.444 nan 8.250 nan 0.000 0.461 299 I N 1.266 121.897 120.570 0.100 0.000 2.339 299 I HA -0.122 4.049 4.170 0.002 0.000 0.245 299 I C 1.337 177.509 176.117 0.091 0.000 1.096 299 I CA 0.233 61.586 61.300 0.089 0.000 1.408 299 I CB -0.140 37.910 38.000 0.084 0.000 1.092 299 I HN -0.119 nan 8.210 nan 0.000 0.423 300 V N -0.875 119.103 119.914 0.108 0.000 3.264 300 V HA 0.180 4.301 4.120 0.002 0.000 0.304 300 V C -0.220 175.949 176.094 0.125 0.000 1.086 300 V CA -0.950 61.427 62.300 0.127 0.000 1.090 300 V CB 0.330 32.252 31.823 0.166 0.000 1.112 300 V HN 0.061 nan 8.190 nan 0.000 0.472 301 D N 1.980 122.456 120.400 0.128 0.000 2.487 301 D HA 0.092 4.733 4.640 0.002 0.000 0.243 301 D C 0.878 177.241 176.300 0.105 0.000 1.154 301 D CA 1.354 55.420 54.000 0.109 0.000 0.876 301 D CB -0.400 40.466 40.800 0.111 0.000 1.161 301 D HN 0.876 nan 8.370 nan 0.000 0.478 302 N N 1.372 120.118 118.700 0.077 0.000 2.678 302 N HA -0.278 4.463 4.740 0.002 0.000 0.250 302 N C 1.033 176.571 175.510 0.047 0.000 1.136 302 N CA 0.353 53.437 53.050 0.056 0.000 0.757 302 N CB -0.757 37.759 38.487 0.049 0.000 1.135 302 N HN 0.741 nan 8.380 nan 0.000 0.565 303 G N -0.112 108.735 108.800 0.078 0.000 2.175 303 G HA2 -0.399 3.562 3.960 0.002 0.000 0.265 303 G HA3 -0.399 3.562 3.960 0.002 0.000 0.265 303 G C -0.044 174.891 174.900 0.058 0.000 0.979 303 G CA 0.769 45.910 45.100 0.069 0.000 0.663 303 G HN 0.612 nan 8.290 nan 0.000 0.533 304 E N -0.573 119.699 120.200 0.120 0.000 2.376 304 E HA 0.552 4.903 4.350 0.002 0.000 0.266 304 E C -0.540 176.263 176.600 0.338 0.000 1.009 304 E CA -0.189 56.317 56.400 0.176 0.000 0.902 304 E CB 0.116 29.929 29.700 0.188 0.000 0.972 304 E HN 0.370 nan 8.360 nan 0.000 0.439 305 F N 5.200 125.220 119.950 0.116 0.000 2.630 305 F HA 0.299 4.828 4.527 0.002 0.000 0.325 305 F C -2.117 173.741 175.800 0.097 0.000 1.184 305 F CA -1.080 56.995 58.000 0.124 0.000 1.011 305 F CB 0.964 40.090 39.000 0.209 0.000 1.268 305 F HN 0.337 nan 8.300 nan 0.000 0.480 306 L N 6.210 127.115 121.223 -0.529 0.000 2.287 306 L HA 0.459 4.800 4.340 0.002 0.000 0.280 306 L C -0.191 176.236 176.870 -0.740 0.000 1.055 306 L CA 0.001 54.592 54.840 -0.415 0.000 0.863 306 L CB 0.662 42.624 42.059 -0.161 0.000 1.245 306 L HN 0.698 nan 8.230 nan 0.000 0.432 307 E N 3.131 122.922 120.200 -0.683 0.000 2.316 307 E HA 0.359 4.710 4.350 0.002 0.000 0.275 307 E C -1.049 175.432 176.600 -0.198 0.000 1.029 307 E CA -0.452 55.603 56.400 -0.574 0.000 0.871 307 E CB 1.061 30.627 29.700 -0.224 0.000 1.022 307 E HN 0.511 nan 8.360 nan 0.000 0.418 308 V N 4.359 124.067 119.914 -0.343 0.000 2.713 308 V HA 0.109 4.230 4.120 0.002 0.000 0.307 308 V C 0.211 176.156 176.094 -0.248 0.000 1.052 308 V CA -0.240 61.795 62.300 -0.441 0.000 0.967 308 V CB 1.219 32.870 31.823 -0.287 0.000 1.019 308 V HN 1.007 nan 8.190 nan 0.000 0.459 309 H N 0.456 119.343 119.070 -0.305 0.000 2.690 309 H HA -0.266 4.291 4.556 0.002 0.000 0.309 309 H C 1.780 177.073 175.328 -0.058 0.000 1.138 309 H CA 0.647 56.646 56.048 -0.081 0.000 1.142 309 H CB -0.317 29.506 29.762 0.103 0.000 1.410 309 H HN 0.741 nan 8.280 nan 0.000 0.409 310 K N 0.498 120.883 120.400 -0.025 0.000 2.077 310 K HA -0.218 4.103 4.320 0.002 0.000 0.213 310 K C 1.158 177.607 176.600 -0.252 0.000 1.051 310 K CA 2.402 58.605 56.287 -0.139 0.000 0.929 310 K CB -0.110 32.288 32.500 -0.170 0.000 0.715 310 K HN 0.669 nan 8.250 nan 0.000 0.451 311 H N -2.717 116.412 119.070 0.097 0.000 2.520 311 H HA 0.220 4.777 4.556 0.001 0.000 0.284 311 H C -1.106 174.314 175.328 0.153 0.000 1.037 311 H CA -0.142 55.961 56.048 0.091 0.000 1.168 311 H CB 0.119 29.930 29.762 0.083 0.000 1.497 311 H HN 0.258 nan 8.280 nan 0.000 0.547 312 W N 0.903 122.196 121.300 -0.012 0.000 2.736 312 W HA 0.551 5.212 4.660 0.002 0.000 0.335 312 W C -0.376 176.062 176.519 -0.135 0.000 1.059 312 W CA -0.974 56.321 57.345 -0.085 0.000 1.226 312 W CB 0.931 30.285 29.460 -0.176 0.000 1.416 312 W HN 0.036 nan 8.180 nan 0.000 0.505 313 A N 4.452 126.850 122.820 -0.703 0.000 2.466 313 A HA -0.316 4.005 4.320 0.002 0.000 0.295 313 A C 1.101 178.467 177.584 -0.364 0.000 1.465 313 A CA 1.529 53.163 52.037 -0.672 0.000 0.744 313 A CB -1.624 16.727 19.000 -1.080 0.000 1.098 313 A HN 0.822 nan 8.150 nan 0.000 0.402 314 Q N 0.124 119.758 119.800 -0.277 0.000 2.541 314 Q HA -0.149 4.192 4.340 0.002 0.000 0.215 314 Q C 1.707 177.554 176.000 -0.256 0.000 0.977 314 Q CA 0.844 56.504 55.803 -0.239 0.000 0.934 314 Q CB -0.192 28.413 28.738 -0.222 0.000 0.988 314 Q HN 1.014 nan 8.270 nan 0.000 0.521 315 N N 1.370 119.918 118.700 -0.253 0.000 2.459 315 N HA -0.061 4.680 4.740 0.002 0.000 0.181 315 N C 0.875 176.281 175.510 -0.174 0.000 1.046 315 N CA 0.599 53.530 53.050 -0.198 0.000 0.904 315 N CB -0.163 38.294 38.487 -0.049 0.000 0.964 315 N HN 0.402 nan 8.380 nan 0.000 0.444 316 I N -2.808 117.655 120.570 -0.179 0.000 2.934 316 I HA 0.599 4.770 4.170 0.002 0.000 0.306 316 I C -0.844 175.184 176.117 -0.149 0.000 1.110 316 I CA -1.636 59.572 61.300 -0.153 0.000 1.019 316 I CB 2.551 40.475 38.000 -0.127 0.000 1.227 316 I HN -0.152 nan 8.210 nan 0.000 0.434 317 I N 5.047 125.538 120.570 -0.130 0.000 2.466 317 I HA 0.791 4.962 4.170 0.002 0.000 0.289 317 I C -1.243 174.802 176.117 -0.120 0.000 1.026 317 I CA -0.782 60.454 61.300 -0.106 0.000 1.078 317 I CB 1.949 39.900 38.000 -0.083 0.000 1.249 317 I HN 0.661 nan 8.210 nan 0.000 0.429 318 V N 3.272 123.051 119.914 -0.225 0.000 2.876 318 V HA 1.114 5.235 4.120 0.002 0.000 0.312 318 V C -0.137 175.540 176.094 -0.694 0.000 1.085 318 V CA 0.139 62.073 62.300 -0.611 0.000 0.945 318 V CB 0.966 32.133 31.823 -1.094 0.000 1.017 318 V HN 1.251 nan 8.190 nan 0.000 0.428 319 G N 1.540 109.831 108.800 -0.848 0.000 2.322 319 G HA2 0.556 4.517 3.960 0.002 0.000 0.295 319 G HA3 0.556 4.517 3.960 0.002 0.000 0.295 319 G C -1.859 172.778 174.900 -0.439 0.000 1.369 319 G CA -0.802 43.811 45.100 -0.813 0.000 0.821 319 G HN 0.773 nan 8.290 nan 0.000 0.536 320 F N 0.329 120.157 119.950 -0.205 0.000 2.432 320 F HA 0.877 5.405 4.527 0.001 0.000 0.329 320 F C 0.831 176.464 175.800 -0.278 0.000 1.076 320 F CA 0.268 58.139 58.000 -0.216 0.000 1.018 320 F CB 2.254 40.875 39.000 -0.632 0.000 1.201 320 F HN 0.885 nan 8.300 nan 0.000 0.489 321 A N 1.730 124.633 122.820 0.139 0.000 2.524 321 A HA 0.877 5.198 4.320 0.002 0.000 0.303 321 A C -1.372 176.426 177.584 0.355 0.000 1.195 321 A CA -1.024 51.185 52.037 0.287 0.000 0.651 321 A CB 1.742 20.972 19.000 0.383 0.000 1.323 321 A HN 0.719 nan 8.150 nan 0.000 0.479 322 R N -0.232 120.459 120.500 0.319 0.000 2.686 322 R HA 0.646 4.987 4.340 0.002 0.000 0.283 322 R C -1.680 174.715 176.300 0.159 0.000 0.978 322 R CA -0.695 55.544 56.100 0.231 0.000 0.897 322 R CB 1.871 32.297 30.300 0.211 0.000 1.192 322 R HN 0.534 nan 8.270 nan 0.000 0.457 323 I N 2.158 122.793 120.570 0.109 0.000 2.447 323 I HA 0.231 4.402 4.170 0.002 0.000 0.287 323 I C 0.475 176.629 176.117 0.062 0.000 1.023 323 I CA -0.406 60.947 61.300 0.088 0.000 1.083 323 I CB 1.480 39.531 38.000 0.085 0.000 1.245 323 I HN 0.962 nan 8.210 nan 0.000 0.434 324 A N 4.907 127.772 122.820 0.074 0.000 2.704 324 A HA -0.100 4.221 4.320 0.002 0.000 0.299 324 A C 1.506 179.146 177.584 0.093 0.000 1.507 324 A CA 1.453 53.543 52.037 0.087 0.000 0.776 324 A CB -1.803 17.250 19.000 0.088 0.000 1.027 324 A HN 2.011 nan 8.150 nan 0.000 0.475 325 G N -1.820 107.023 108.800 0.072 0.000 2.267 325 G HA2 -0.305 3.655 3.960 0.002 0.000 0.257 325 G HA3 -0.305 3.655 3.960 0.002 0.000 0.257 325 G C -0.007 174.756 174.900 -0.229 0.000 0.998 325 G CA 0.504 45.632 45.100 0.046 0.000 0.620 325 G HN 1.256 nan 8.290 nan 0.000 0.529 326 N N 0.378 118.918 118.700 -0.268 0.000 2.456 326 N HA 0.472 5.213 4.740 0.002 0.000 0.288 326 N C 0.262 175.750 175.510 -0.036 0.000 1.059 326 N CA 0.148 53.011 53.050 -0.312 0.000 0.946 326 N CB 2.410 40.707 38.487 -0.318 0.000 1.150 326 N HN 0.531 nan 8.380 nan 0.000 0.479 327 V N 2.545 122.479 119.914 0.033 0.000 2.740 327 V HA 0.366 4.487 4.120 0.002 0.000 0.303 327 V C 0.035 176.248 176.094 0.197 0.000 1.054 327 V CA -0.089 62.334 62.300 0.205 0.000 1.106 327 V CB 0.584 32.583 31.823 0.293 0.000 0.957 327 V HN 0.421 nan 8.190 nan 0.000 0.486 328 V N 3.482 123.553 119.914 0.261 0.000 3.078 328 V HA 1.004 5.125 4.120 0.002 0.000 0.311 328 V C 0.113 176.410 176.094 0.339 0.000 1.138 328 V CA -0.145 62.306 62.300 0.250 0.000 1.007 328 V CB 1.476 33.418 31.823 0.199 0.000 1.045 328 V HN 1.254 nan 8.190 nan 0.000 0.432 329 G N 1.951 110.938 108.800 0.312 0.000 2.379 329 G HA2 0.744 4.705 3.960 0.002 0.000 0.327 329 G HA3 0.744 4.705 3.960 0.002 0.000 0.327 329 G C -1.024 174.119 174.900 0.404 0.000 1.145 329 G CA -0.748 44.584 45.100 0.386 0.000 0.905 329 G HN 0.810 nan 8.290 nan 0.000 0.466 330 I N 1.171 122.004 120.570 0.439 0.000 2.530 330 I HA 0.445 4.616 4.170 0.002 0.000 0.297 330 I C -0.650 175.585 176.117 0.197 0.000 1.011 330 I CA -1.099 60.358 61.300 0.261 0.000 1.107 330 I CB 2.594 40.670 38.000 0.127 0.000 1.285 330 I HN 0.092 nan 8.210 nan 0.000 0.436 331 V N 4.702 124.717 119.914 0.169 0.000 2.447 331 V HA 0.762 4.882 4.120 0.002 0.000 0.292 331 V C -0.353 175.770 176.094 0.048 0.000 1.021 331 V CA -0.455 61.919 62.300 0.123 0.000 0.850 331 V CB 1.371 33.354 31.823 0.266 0.000 1.005 331 V HN 0.826 nan 8.190 nan 0.000 0.426 332 A N 3.939 126.736 122.820 -0.038 0.000 2.422 332 A HA 0.784 5.105 4.320 0.002 0.000 0.302 332 A C -0.477 177.035 177.584 -0.119 0.000 1.041 332 A CA -0.796 51.187 52.037 -0.090 0.000 0.708 332 A CB 1.111 20.025 19.000 -0.144 0.000 1.257 332 A HN 0.818 nan 8.150 nan 0.000 0.414 333 N N 1.220 119.843 118.700 -0.130 0.000 2.482 333 N HA 0.222 4.962 4.740 0.002 0.000 0.260 333 N C -0.221 175.169 175.510 -0.200 0.000 1.236 333 N CA 0.067 53.025 53.050 -0.153 0.000 0.938 333 N CB 0.537 38.932 38.487 -0.153 0.000 1.128 333 N HN 0.748 nan 8.380 nan 0.000 0.448 334 N N 1.003 119.574 118.700 -0.214 0.000 2.518 334 N HA 0.250 4.991 4.740 0.002 0.000 0.254 334 N C -2.159 173.181 175.510 -0.285 0.000 0.979 334 N CA -2.100 50.791 53.050 -0.265 0.000 0.930 334 N CB 1.174 39.519 38.487 -0.237 0.000 1.152 334 N HN 0.305 nan 8.380 nan 0.000 0.505 335 P HA -0.085 nan 4.420 nan 0.000 0.231 335 P C -0.099 177.039 177.300 -0.270 0.000 1.158 335 P CA 1.073 63.960 63.100 -0.355 0.000 0.763 335 P CB 0.215 31.547 31.700 -0.612 0.000 0.805 336 E N -0.905 119.132 120.200 -0.272 0.000 2.474 336 E HA 0.046 4.397 4.350 0.002 0.000 0.195 336 E C 0.115 176.579 176.600 -0.226 0.000 1.039 336 E CA 0.311 56.583 56.400 -0.214 0.000 0.881 336 E CB 0.220 29.799 29.700 -0.201 0.000 0.970 336 E HN 0.286 nan 8.360 nan 0.000 0.486 337 E N 0.304 120.344 120.200 -0.266 0.000 2.244 337 E HA 0.142 4.493 4.350 0.002 0.000 0.260 337 E C -0.648 175.776 176.600 -0.293 0.000 0.884 337 E CA -0.790 55.357 56.400 -0.422 0.000 0.777 337 E CB 0.952 30.342 29.700 -0.516 0.000 1.197 337 E HN 0.013 nan 8.360 nan 0.000 0.416 338 F N 1.500 121.390 119.950 -0.100 0.000 3.093 338 F HA -0.256 4.272 4.527 0.001 0.000 0.283 338 F C 1.284 177.027 175.800 -0.096 0.000 0.848 338 F CA 1.246 59.191 58.000 -0.092 0.000 1.059 338 F CB -2.257 36.682 39.000 -0.102 0.000 1.191 338 F HN 0.833 nan 8.300 nan 0.000 0.514 339 G N -1.233 107.584 108.800 0.029 0.000 2.179 339 G HA2 0.151 4.112 3.960 0.002 0.000 0.257 339 G HA3 0.151 4.112 3.960 0.002 0.000 0.257 339 G C 1.707 176.567 174.900 -0.066 0.000 1.010 339 G CA 1.158 46.243 45.100 -0.026 0.000 0.736 339 G HN 2.169 nan 8.290 nan 0.000 0.513 340 G N -1.963 106.785 108.800 -0.087 0.000 2.179 340 G HA2 -0.100 3.861 3.960 0.002 0.000 0.260 340 G HA3 -0.100 3.861 3.960 0.002 0.000 0.260 340 G C 0.638 175.473 174.900 -0.109 0.000 0.977 340 G CA 0.791 45.816 45.100 -0.125 0.000 0.641 340 G HN 1.806 nan 8.290 nan 0.000 0.533 341 S N 0.386 116.051 115.700 -0.059 0.000 2.562 341 S HA 0.508 4.979 4.470 0.002 0.000 0.281 341 S C 0.655 175.181 174.600 -0.122 0.000 1.333 341 S CA 0.247 58.390 58.200 -0.095 0.000 1.052 341 S CB 1.322 64.497 63.200 -0.041 0.000 0.884 341 S HN 1.026 nan 8.310 nan 0.000 0.506 342 I N 1.823 122.229 120.570 -0.273 0.000 2.566 342 I HA 0.615 4.786 4.170 0.002 0.000 0.303 342 I C -0.546 175.492 176.117 -0.131 0.000 0.983 342 I CA -0.566 60.586 61.300 -0.246 0.000 1.235 342 I CB 1.246 39.034 38.000 -0.353 0.000 1.386 342 I HN 0.642 nan 8.210 nan 0.000 0.494 343 D N 4.697 125.068 120.400 -0.047 0.000 2.867 343 D HA 0.283 4.924 4.640 0.002 0.000 0.308 343 D C 0.825 177.119 176.300 -0.010 0.000 1.202 343 D CA -0.532 53.471 54.000 0.004 0.000 1.035 343 D CB 0.731 41.473 40.800 -0.097 0.000 1.427 343 D HN 0.520 nan 8.370 nan 0.000 0.570 344 I N 0.184 120.712 120.570 -0.069 0.000 2.091 344 I HA -0.282 3.889 4.170 0.002 0.000 0.239 344 I C 1.488 177.489 176.117 -0.194 0.000 1.061 344 I CA 1.815 63.016 61.300 -0.166 0.000 1.317 344 I CB -0.292 37.492 38.000 -0.361 0.000 1.031 344 I HN 0.305 nan 8.210 nan 0.000 0.401 345 D N 0.922 121.159 120.400 -0.272 0.000 2.117 345 D HA -0.146 4.495 4.640 0.002 0.000 0.197 345 D C 2.225 178.146 176.300 -0.631 0.000 0.987 345 D CA 1.594 55.277 54.000 -0.528 0.000 0.829 345 D CB -0.300 40.038 40.800 -0.770 0.000 0.961 345 D HN 0.376 nan 8.370 nan 0.000 0.460 346 A N 0.976 123.552 122.820 -0.406 0.000 1.902 346 A HA -0.043 4.278 4.320 0.002 0.000 0.217 346 A C 2.310 179.808 177.584 -0.143 0.000 1.181 346 A CA 2.244 54.105 52.037 -0.294 0.000 0.623 346 A CB -0.787 18.100 19.000 -0.187 0.000 0.818 346 A HN 0.234 nan 8.150 nan 0.000 0.443 347 A N -0.082 122.707 122.820 -0.052 0.000 1.902 347 A HA -0.190 4.131 4.320 0.002 0.000 0.217 347 A C 1.802 179.437 177.584 0.085 0.000 1.181 347 A CA 1.894 53.968 52.037 0.061 0.000 0.623 347 A CB -0.553 18.538 19.000 0.152 0.000 0.818 347 A HN 0.474 nan 8.150 nan 0.000 0.443 348 D N -0.473 119.976 120.400 0.081 0.000 2.097 348 D HA -0.147 4.494 4.640 0.002 0.000 0.197 348 D C 1.927 178.354 176.300 0.212 0.000 0.984 348 D CA 1.584 55.697 54.000 0.187 0.000 0.826 348 D CB -0.267 40.715 40.800 0.302 0.000 0.973 348 D HN 0.610 nan 8.370 nan 0.000 0.460 349 K N 0.857 121.327 120.400 0.116 0.000 2.009 349 K HA -0.151 4.170 4.320 0.002 0.000 0.210 349 K C 2.043 178.767 176.600 0.206 0.000 1.049 349 K CA 1.593 58.005 56.287 0.208 0.000 0.929 349 K CB -0.100 32.351 32.500 -0.082 0.000 0.714 349 K HN 0.014 nan 8.250 nan 0.000 0.440 350 A N 0.962 123.841 122.820 0.098 0.000 1.877 350 A HA -0.069 4.252 4.320 0.002 0.000 0.216 350 A C 2.366 180.027 177.584 0.128 0.000 1.186 350 A CA 1.878 53.984 52.037 0.115 0.000 0.620 350 A CB -0.903 18.134 19.000 0.062 0.000 0.822 350 A HN 0.534 nan 8.150 nan 0.000 0.443 351 A N -0.684 122.196 122.820 0.099 0.000 1.883 351 A HA -0.181 4.140 4.320 0.002 0.000 0.217 351 A C 2.286 179.930 177.584 0.099 0.000 1.186 351 A CA 1.721 53.797 52.037 0.065 0.000 0.624 351 A CB -0.513 18.539 19.000 0.088 0.000 0.822 351 A HN 0.353 nan 8.150 nan 0.000 0.444 352 R N -1.330 119.271 120.500 0.169 0.000 2.073 352 R HA -0.137 4.204 4.340 0.002 0.000 0.234 352 R C 1.928 178.359 176.300 0.219 0.000 1.134 352 R CA 1.788 57.998 56.100 0.183 0.000 0.952 352 R CB -1.145 29.298 30.300 0.238 0.000 0.850 352 R HN 0.572 nan 8.270 nan 0.000 0.433 353 F N 1.118 121.136 119.950 0.113 0.000 2.126 353 F HA -0.169 4.359 4.527 0.003 0.000 0.299 353 F C 2.182 178.068 175.800 0.143 0.000 1.096 353 F CA 1.381 59.457 58.000 0.128 0.000 1.255 353 F CB -0.353 38.688 39.000 0.069 0.000 0.997 353 F HN -0.051 nan 8.300 nan 0.000 0.479 354 I N 0.083 120.675 120.570 0.037 0.000 2.226 354 I HA -0.296 3.875 4.170 0.002 0.000 0.245 354 I C 2.479 178.539 176.117 -0.095 0.000 1.100 354 I CA 1.352 62.560 61.300 -0.153 0.000 1.374 354 I CB -0.432 37.354 38.000 -0.357 0.000 1.057 354 I HN 0.059 nan 8.210 nan 0.000 0.413 355 R N -0.239 120.258 120.500 -0.005 0.000 2.115 355 R HA -0.147 4.194 4.340 0.002 0.000 0.230 355 R C 2.295 178.623 176.300 0.047 0.000 1.111 355 R CA 1.341 57.456 56.100 0.025 0.000 0.976 355 R CB -0.426 29.908 30.300 0.056 0.000 0.870 355 R HN 0.296 nan 8.270 nan 0.000 0.445 356 F N 0.880 120.815 119.950 -0.024 0.000 2.113 356 F HA -0.193 4.334 4.527 0.000 0.000 0.297 356 F C 2.185 178.067 175.800 0.136 0.000 1.103 356 F CA 1.114 59.162 58.000 0.079 0.000 1.248 356 F CB -0.389 38.635 39.000 0.040 0.000 0.999 356 F HN -0.080 nan 8.300 nan 0.000 0.475 357 C N 0.577 119.879 119.300 0.003 0.000 2.413 357 C HA -0.202 4.259 4.460 0.002 0.000 0.276 357 C C 2.570 177.509 174.990 -0.084 0.000 1.236 357 C CA 1.712 60.701 59.018 -0.050 0.000 1.735 357 C CB -1.267 26.388 27.740 -0.141 0.000 2.031 357 C HN 0.663 nan 8.230 nan 0.000 0.474 358 D N 0.660 121.008 120.400 -0.087 0.000 2.097 358 D HA -0.107 4.534 4.640 0.002 0.000 0.195 358 D C 2.150 178.353 176.300 -0.162 0.000 0.989 358 D CA 1.731 55.683 54.000 -0.081 0.000 0.827 358 D CB -0.186 40.583 40.800 -0.052 0.000 0.966 358 D HN 0.383 nan 8.370 nan 0.000 0.456 359 A N -0.699 121.966 122.820 -0.258 0.000 1.940 359 A HA -0.092 4.229 4.320 0.002 0.000 0.219 359 A C 1.517 178.651 177.584 -0.750 0.000 1.176 359 A CA 0.980 52.722 52.037 -0.492 0.000 0.631 359 A CB -0.769 17.878 19.000 -0.589 0.000 0.814 359 A HN 0.380 nan 8.150 nan 0.000 0.446 360 F N -0.324 119.435 119.950 -0.319 0.000 2.750 360 F HA 0.225 4.751 4.527 -0.001 0.000 0.297 360 F C 0.465 176.174 175.800 -0.151 0.000 1.138 360 F CA -0.079 57.756 58.000 -0.275 0.000 1.346 360 F CB -0.648 38.072 39.000 -0.467 0.000 0.965 360 F HN 0.330 nan 8.300 nan 0.000 0.514 361 N N 0.442 119.120 118.700 -0.036 0.000 2.725 361 N HA -0.238 4.503 4.740 0.002 0.000 0.249 361 N C -0.538 175.000 175.510 0.048 0.000 1.103 361 N CA 0.229 53.283 53.050 0.006 0.000 0.707 361 N CB -1.513 36.984 38.487 0.017 0.000 1.043 361 N HN 0.325 nan 8.380 nan 0.000 0.553 362 I N 0.559 121.166 120.570 0.061 0.000 2.315 362 I HA 0.295 4.466 4.170 0.002 0.000 0.291 362 I C -1.967 174.212 176.117 0.102 0.000 1.006 362 I CA -2.031 59.335 61.300 0.111 0.000 1.265 362 I CB 1.031 39.144 38.000 0.188 0.000 1.387 362 I HN -0.214 nan 8.210 nan 0.000 0.475 363 P HA 0.154 nan 4.420 nan 0.000 0.269 363 P C -1.004 176.384 177.300 0.147 0.000 1.217 363 P CA -0.022 63.148 63.100 0.115 0.000 0.783 363 P CB 0.544 32.308 31.700 0.107 0.000 0.898 364 L N 2.773 124.095 121.223 0.164 0.000 2.349 364 L HA 0.571 4.912 4.340 0.002 0.000 0.278 364 L C 0.070 177.072 176.870 0.219 0.000 0.996 364 L CA -0.734 54.236 54.840 0.217 0.000 0.825 364 L CB 1.270 43.493 42.059 0.272 0.000 1.243 364 L HN 0.331 nan 8.230 nan 0.000 0.412 365 I N 0.063 120.758 120.570 0.210 0.000 2.433 365 I HA 0.602 4.773 4.170 0.002 0.000 0.292 365 I C -0.553 175.659 176.117 0.157 0.000 1.001 365 I CA -0.054 61.342 61.300 0.160 0.000 1.119 365 I CB 2.053 40.128 38.000 0.125 0.000 1.289 365 I HN 0.416 nan 8.210 nan 0.000 0.438 366 S N 7.449 123.212 115.700 0.106 0.000 2.462 366 S HA 0.628 5.099 4.470 0.002 0.000 0.294 366 S C -0.376 174.217 174.600 -0.011 0.000 1.144 366 S CA -0.640 57.600 58.200 0.067 0.000 1.088 366 S CB 1.271 64.461 63.200 -0.017 0.000 1.009 366 S HN 0.518 nan 8.310 nan 0.000 0.484 367 L N 3.518 124.715 121.223 -0.044 0.000 2.319 367 L HA 0.564 4.905 4.340 0.002 0.000 0.281 367 L C -0.936 175.853 176.870 -0.136 0.000 1.005 367 L CA -0.815 53.952 54.840 -0.121 0.000 0.828 367 L CB 1.416 43.392 42.059 -0.138 0.000 1.227 367 L HN 0.328 nan 8.230 nan 0.000 0.415 368 V N 1.663 121.476 119.914 -0.170 0.000 2.417 368 V HA 0.489 4.610 4.120 0.002 0.000 0.291 368 V C -0.628 175.364 176.094 -0.170 0.000 1.024 368 V CA -0.326 61.883 62.300 -0.152 0.000 0.861 368 V CB 1.789 33.538 31.823 -0.123 0.000 0.985 368 V HN 0.698 nan 8.190 nan 0.000 0.436 369 D N 2.400 122.707 120.400 -0.155 0.000 2.881 369 D HA 0.206 4.847 4.640 0.002 0.000 0.238 369 D C -0.824 175.370 176.300 -0.177 0.000 1.368 369 D CA 0.017 53.924 54.000 -0.155 0.000 0.871 369 D CB 1.236 41.992 40.800 -0.075 0.000 1.516 369 D HN 0.617 nan 8.370 nan 0.000 0.544 370 T N 1.488 115.914 114.554 -0.214 0.000 2.916 370 T HA 0.545 4.896 4.350 0.002 0.000 0.298 370 T C -2.342 172.206 174.700 -0.254 0.000 1.031 370 T CA -1.717 60.261 62.100 -0.203 0.000 0.993 370 T CB 2.048 70.808 68.868 -0.180 0.000 1.045 370 T HN -0.040 nan 8.240 nan 0.000 0.454 371 P HA 0.340 nan 4.420 nan 0.000 0.251 371 P C 0.793 178.166 177.300 0.122 0.000 1.223 371 P CA 0.545 63.638 63.100 -0.011 0.000 0.796 371 P CB 0.254 31.991 31.700 0.061 0.000 1.068 372 G N -0.744 108.050 108.800 -0.010 0.000 2.247 372 G HA2 -0.008 3.953 3.960 0.002 0.000 0.229 372 G HA3 -0.008 3.953 3.960 0.002 0.000 0.229 372 G C -1.737 173.065 174.900 -0.164 0.000 1.345 372 G CA -0.830 44.281 45.100 0.017 0.000 1.100 372 G HN -0.026 nan 8.290 nan 0.000 0.473 373 Y N -0.823 119.484 120.300 0.011 0.000 2.488 373 Y HA 0.627 5.178 4.550 0.001 0.000 0.325 373 Y C 0.919 176.792 175.900 -0.045 0.000 1.204 373 Y CA -0.375 57.716 58.100 -0.016 0.000 1.229 373 Y CB 1.764 40.216 38.460 -0.012 0.000 1.274 373 Y HN 0.553 nan 8.280 nan 0.000 0.493 374 V N 5.690 125.638 119.914 0.056 0.000 2.508 374 V HA 0.325 4.446 4.120 0.002 0.000 0.281 374 V C -1.997 174.077 176.094 -0.034 0.000 1.041 374 V CA -1.608 60.658 62.300 -0.057 0.000 1.016 374 V CB 0.523 32.224 31.823 -0.204 0.000 0.984 374 V HN 0.693 nan 8.190 nan 0.000 0.478 375 P HA 0.669 nan 4.420 nan 0.000 0.293 375 P C -0.092 177.149 177.300 -0.098 0.000 1.304 375 P CA 0.274 63.341 63.100 -0.056 0.000 0.767 375 P CB 1.219 32.891 31.700 -0.046 0.000 1.247 376 G N -1.429 107.307 108.800 -0.106 0.000 2.640 376 G HA2 -0.023 3.938 3.960 0.002 0.000 0.686 376 G HA3 -0.023 3.938 3.960 0.002 0.000 0.686 376 G C 0.632 175.407 174.900 -0.207 0.000 1.229 376 G CA 0.011 45.022 45.100 -0.149 0.000 0.796 376 G HN 0.682 nan 8.290 nan 0.000 0.654 377 T N -1.657 112.705 114.554 -0.320 0.000 2.833 377 T HA -0.135 4.216 4.350 0.002 0.000 0.269 377 T C 1.709 176.048 174.700 -0.602 0.000 1.054 377 T CA 2.312 64.029 62.100 -0.639 0.000 1.135 377 T CB -0.202 68.075 68.868 -0.984 0.000 0.869 377 T HN 0.738 nan 8.240 nan 0.000 0.466 378 D N 0.780 120.974 120.400 -0.342 0.000 2.149 378 D HA -0.143 4.498 4.640 0.002 0.000 0.198 378 D C 2.388 178.636 176.300 -0.086 0.000 0.990 378 D CA 1.080 54.977 54.000 -0.172 0.000 0.839 378 D CB -0.128 40.594 40.800 -0.129 0.000 0.948 378 D HN 0.329 nan 8.370 nan 0.000 0.460 379 Q N -0.243 119.495 119.800 -0.102 0.000 2.123 379 Q HA -0.049 4.292 4.340 0.002 0.000 0.196 379 Q C 2.107 178.111 176.000 0.007 0.000 0.958 379 Q CA 0.758 56.530 55.803 -0.052 0.000 0.841 379 Q CB -0.117 28.583 28.738 -0.064 0.000 0.915 379 Q HN 0.426 nan 8.270 nan 0.000 0.455 380 E N 0.318 120.516 120.200 -0.003 0.000 2.051 380 E HA -0.137 4.214 4.350 0.002 0.000 0.192 380 E C 2.029 178.761 176.600 0.220 0.000 0.991 380 E CA 0.975 57.422 56.400 0.078 0.000 0.799 380 E CB -0.421 29.319 29.700 0.066 0.000 0.748 380 E HN 0.541 nan 8.360 nan 0.000 0.449 381 Y N 0.758 121.057 120.300 -0.002 0.000 2.274 381 Y HA -0.137 4.414 4.550 0.001 0.000 0.290 381 Y C 2.031 177.945 175.900 0.023 0.000 1.145 381 Y CA 0.528 58.632 58.100 0.006 0.000 1.203 381 Y CB 0.091 38.551 38.460 -0.001 0.000 0.984 381 Y HN -0.034 nan 8.280 nan 0.000 0.533 382 K N -0.146 120.368 120.400 0.191 0.000 2.437 382 K HA 0.125 4.446 4.320 0.002 0.000 0.198 382 K C 0.784 177.505 176.600 0.201 0.000 1.024 382 K CA 0.457 56.829 56.287 0.141 0.000 1.148 382 K CB 0.343 32.880 32.500 0.063 0.000 0.860 382 K HN 0.353 nan 8.250 nan 0.000 0.515 383 G N 2.200 111.113 108.800 0.188 0.000 2.248 383 G HA2 -0.233 3.728 3.960 0.002 0.000 0.263 383 G HA3 -0.233 3.728 3.960 0.002 0.000 0.263 383 G C 0.547 175.624 174.900 0.294 0.000 1.082 383 G CA 0.073 45.299 45.100 0.211 0.000 0.863 383 G HN 0.346 nan 8.290 nan 0.000 0.495 384 I N 0.096 120.766 120.570 0.166 0.000 2.530 384 I HA -0.117 4.054 4.170 0.002 0.000 0.257 384 I C 2.315 178.465 176.117 0.055 0.000 1.179 384 I CA 1.128 62.500 61.300 0.119 0.000 1.440 384 I CB -0.168 37.850 38.000 0.030 0.000 1.087 384 I HN 0.415 nan 8.210 nan 0.000 0.440 385 I N 1.657 122.240 120.570 0.021 0.000 2.099 385 I HA -0.285 3.886 4.170 0.002 0.000 0.239 385 I C 2.667 178.778 176.117 -0.011 0.000 1.066 385 I CA 2.100 63.383 61.300 -0.027 0.000 1.324 385 I CB -1.646 36.343 38.000 -0.019 0.000 1.037 385 I HN 0.420 nan 8.210 nan 0.000 0.401 386 R N -0.165 120.325 120.500 -0.016 0.000 2.153 386 R HA -0.078 4.263 4.340 0.002 0.000 0.218 386 R C 2.121 178.367 176.300 -0.089 0.000 1.072 386 R CA 0.955 57.010 56.100 -0.074 0.000 0.990 386 R CB -0.637 29.576 30.300 -0.144 0.000 0.889 386 R HN 0.431 nan 8.270 nan 0.000 0.452 387 H N 0.728 119.815 119.070 0.027 0.000 2.333 387 H HA 0.046 4.603 4.556 0.002 0.000 0.302 387 H C 2.297 177.669 175.328 0.073 0.000 1.075 387 H CA 1.753 57.830 56.048 0.049 0.000 1.348 387 H CB -0.219 29.575 29.762 0.054 0.000 1.393 387 H HN 0.485 nan 8.280 nan 0.000 0.509 388 G N 0.618 109.540 108.800 0.203 0.000 2.432 388 G HA2 -0.207 3.754 3.960 0.002 0.000 0.219 388 G HA3 -0.207 3.754 3.960 0.002 0.000 0.219 388 G C 1.912 176.913 174.900 0.168 0.000 1.135 388 G CA 0.891 46.116 45.100 0.209 0.000 0.767 388 G HN 0.471 nan 8.290 nan 0.000 0.550 389 A N 0.744 123.626 122.820 0.103 0.000 2.015 389 A HA 0.057 4.378 4.320 0.002 0.000 0.219 389 A C 2.250 179.925 177.584 0.151 0.000 1.163 389 A CA 1.717 53.822 52.037 0.113 0.000 0.646 389 A CB -0.283 18.762 19.000 0.075 0.000 0.806 389 A HN 0.397 nan 8.150 nan 0.000 0.448 390 K N -0.737 119.735 120.400 0.121 0.000 2.113 390 K HA -0.154 4.167 4.320 0.002 0.000 0.208 390 K C 1.963 178.659 176.600 0.160 0.000 1.047 390 K CA 1.846 58.200 56.287 0.110 0.000 0.928 390 K CB -0.311 32.236 32.500 0.078 0.000 0.716 390 K HN 0.525 nan 8.250 nan 0.000 0.446 391 M N 0.550 120.253 119.600 0.172 0.000 2.132 391 M HA -0.138 4.343 4.480 0.002 0.000 0.263 391 M C 2.101 178.553 176.300 0.253 0.000 1.065 391 M CA 1.421 56.826 55.300 0.175 0.000 1.122 391 M CB -0.266 32.463 32.600 0.215 0.000 1.365 391 M HN 0.108 nan 8.290 nan 0.000 0.411 392 L N -1.373 120.003 121.223 0.255 0.000 1.989 392 L HA -0.267 4.074 4.340 0.002 0.000 0.211 392 L C 2.550 179.559 176.870 0.232 0.000 1.071 392 L CA 1.744 56.728 54.840 0.240 0.000 0.749 392 L CB -0.948 41.219 42.059 0.181 0.000 0.890 392 L HN 0.257 nan 8.230 nan 0.000 0.431 393 Y N 0.507 120.868 120.300 0.102 0.000 2.097 393 Y HA -0.339 4.212 4.550 0.000 0.000 0.282 393 Y C 2.581 178.524 175.900 0.072 0.000 1.152 393 Y CA 1.620 59.765 58.100 0.076 0.000 1.136 393 Y CB -0.207 38.284 38.460 0.052 0.000 0.975 393 Y HN 0.136 nan 8.280 nan 0.000 0.498 394 A N 0.131 123.152 122.820 0.334 0.000 1.873 394 A HA -0.263 4.058 4.320 0.002 0.000 0.218 394 A C 2.154 179.780 177.584 0.069 0.000 1.193 394 A CA 2.084 54.215 52.037 0.156 0.000 0.629 394 A CB -1.586 17.409 19.000 -0.008 0.000 0.826 394 A HN 0.608 nan 8.150 nan 0.000 0.447 395 F N -0.196 119.814 119.950 0.099 0.000 2.146 395 F HA -0.098 4.431 4.527 0.003 0.000 0.298 395 F C 2.852 178.662 175.800 0.017 0.000 1.096 395 F CA 0.817 58.851 58.000 0.056 0.000 1.275 395 F CB -0.188 38.841 39.000 0.049 0.000 1.008 395 F HN 0.292 nan 8.300 nan 0.000 0.480 396 A N -0.215 122.715 122.820 0.183 0.000 1.908 396 A HA -0.276 4.045 4.320 0.002 0.000 0.218 396 A C 2.094 179.668 177.584 -0.016 0.000 1.181 396 A CA 2.024 54.088 52.037 0.044 0.000 0.627 396 A CB -0.870 18.106 19.000 -0.040 0.000 0.818 396 A HN 0.483 nan 8.150 nan 0.000 0.445 397 E N 0.200 120.365 120.200 -0.058 0.000 2.072 397 E HA 0.046 4.397 4.350 0.002 0.000 0.191 397 E C 1.047 177.648 176.600 0.002 0.000 0.985 397 E CA 0.464 56.825 56.400 -0.064 0.000 0.801 397 E CB -0.269 29.422 29.700 -0.016 0.000 0.750 397 E HN 0.550 nan 8.360 nan 0.000 0.452 398 A N 0.710 123.557 122.820 0.045 0.000 2.546 398 A HA 0.021 4.342 4.320 0.002 0.000 0.243 398 A C 0.930 178.540 177.584 0.045 0.000 1.063 398 A CA 0.819 52.885 52.037 0.048 0.000 0.757 398 A CB 0.189 19.242 19.000 0.089 0.000 0.991 398 A HN 0.427 nan 8.150 nan 0.000 0.503 399 T N -0.260 114.306 114.554 0.020 0.000 3.010 399 T HA 0.305 4.656 4.350 0.002 0.000 0.257 399 T C 0.641 175.358 174.700 0.028 0.000 1.020 399 T CA 0.470 62.580 62.100 0.017 0.000 0.938 399 T CB -1.183 67.679 68.868 -0.009 0.000 1.049 399 T HN 1.132 nan 8.240 nan 0.000 0.522 400 V N -0.561 119.373 119.914 0.033 0.000 3.503 400 V HA 0.432 4.553 4.120 0.002 0.000 0.300 400 V C -2.669 173.465 176.094 0.068 0.000 1.099 400 V CA -2.288 60.038 62.300 0.044 0.000 1.117 400 V CB -0.490 31.360 31.823 0.043 0.000 1.122 400 V HN -0.020 nan 8.190 nan 0.000 0.476 401 P HA 0.279 nan 4.420 nan 0.000 0.267 401 P C -0.904 176.460 177.300 0.107 0.000 1.200 401 P CA 0.217 63.367 63.100 0.083 0.000 0.772 401 P CB 0.223 31.973 31.700 0.082 0.000 0.855 402 K N 2.851 123.313 120.400 0.103 0.000 2.637 402 K HA 0.502 4.823 4.320 0.002 0.000 0.248 402 K C -0.931 175.717 176.600 0.080 0.000 0.971 402 K CA -0.291 56.066 56.287 0.117 0.000 0.858 402 K CB 1.445 34.020 32.500 0.125 0.000 1.170 402 K HN 0.369 nan 8.250 nan 0.000 0.443 403 I N 2.050 122.678 120.570 0.097 0.000 2.436 403 I HA 0.288 4.459 4.170 0.002 0.000 0.289 403 I C -0.356 175.806 176.117 0.076 0.000 1.010 403 I CA -0.740 60.624 61.300 0.107 0.000 1.098 403 I CB 2.325 40.426 38.000 0.167 0.000 1.266 403 I HN 0.431 nan 8.210 nan 0.000 0.434 404 T N 5.520 120.097 114.554 0.040 0.000 2.794 404 T HA 0.473 4.824 4.350 0.002 0.000 0.280 404 T C -0.300 174.440 174.700 0.067 0.000 0.987 404 T CA -0.438 61.658 62.100 -0.006 0.000 0.993 404 T CB 1.804 70.607 68.868 -0.108 0.000 0.939 404 T HN 0.182 nan 8.240 nan 0.000 0.449 405 V N 5.089 125.022 119.914 0.031 0.000 2.378 405 V HA 0.418 4.539 4.120 0.002 0.000 0.288 405 V C -0.098 175.921 176.094 -0.125 0.000 1.016 405 V CA -0.764 61.555 62.300 0.031 0.000 0.840 405 V CB 1.258 33.104 31.823 0.038 0.000 0.994 405 V HN 0.818 nan 8.190 nan 0.000 0.431 406 I N 5.431 125.931 120.570 -0.116 0.000 2.291 406 I HA 0.175 4.346 4.170 0.002 0.000 0.292 406 I C 1.147 177.045 176.117 -0.365 0.000 1.064 406 I CA -0.026 61.166 61.300 -0.180 0.000 1.269 406 I CB 1.554 39.516 38.000 -0.063 0.000 1.418 406 I HN 0.405 nan 8.210 nan 0.000 0.485 407 V N 6.439 126.033 119.914 -0.534 0.000 2.283 407 V HA -0.114 4.007 4.120 0.002 0.000 0.243 407 V C 1.701 177.594 176.094 -0.334 0.000 1.039 407 V CA 1.772 63.604 62.300 -0.781 0.000 1.016 407 V CB -0.342 31.031 31.823 -0.751 0.000 0.650 407 V HN 0.829 nan 8.190 nan 0.000 0.449 408 R N -1.051 119.326 120.500 -0.206 0.000 2.719 408 R HA 0.319 4.660 4.340 0.002 0.000 0.102 408 R C -0.245 175.972 176.300 -0.137 0.000 1.083 408 R CA -0.649 55.385 56.100 -0.111 0.000 0.894 408 R CB 0.408 30.673 30.300 -0.059 0.000 0.769 408 R HN 0.109 nan 8.270 nan 0.000 0.373 409 K N 0.688 120.961 120.400 -0.210 0.000 2.401 409 K HA 0.128 4.449 4.320 0.002 0.000 0.278 409 K C -0.880 175.466 176.600 -0.423 0.000 1.018 409 K CA 0.510 56.515 56.287 -0.470 0.000 0.981 409 K CB 1.231 33.340 32.500 -0.650 0.000 0.933 409 K HN 0.158 nan 8.250 nan 0.000 0.477 410 S N 3.219 118.646 115.700 -0.455 0.000 2.413 410 S HA 0.264 4.735 4.470 0.002 0.000 0.170 410 S C -1.696 172.928 174.600 0.040 0.000 1.294 410 S CA -0.705 57.434 58.200 -0.103 0.000 1.201 410 S CB -0.050 63.236 63.200 0.144 0.000 1.328 410 S HN 0.385 nan 8.310 nan 0.000 0.418 411 Y N 1.146 121.465 120.300 0.030 0.000 2.420 411 Y HA 0.701 5.252 4.550 0.002 0.000 0.334 411 Y C 1.453 177.388 175.900 0.058 0.000 1.094 411 Y CA -0.355 57.742 58.100 -0.006 0.000 1.126 411 Y CB 0.477 38.923 38.460 -0.023 0.000 1.217 411 Y HN 0.668 nan 8.280 nan 0.000 0.462 412 G N 1.482 110.401 108.800 0.199 0.000 2.629 412 G HA2 -0.351 3.610 3.960 0.002 0.000 0.335 412 G HA3 -0.351 3.610 3.960 0.002 0.000 0.335 412 G C 1.390 176.431 174.900 0.237 0.000 1.347 412 G CA 0.775 45.973 45.100 0.164 0.000 0.979 412 G HN 1.217 nan 8.290 nan 0.000 0.534 413 G N -0.252 108.703 108.800 0.257 0.000 2.442 413 G HA2 0.169 4.130 3.960 0.002 0.000 0.219 413 G HA3 0.169 4.130 3.960 0.002 0.000 0.219 413 G C 2.172 177.299 174.900 0.378 0.000 1.141 413 G CA 2.920 48.211 45.100 0.318 0.000 0.763 413 G HN 1.774 nan 8.290 nan 0.000 0.554 414 A N 0.360 123.374 122.820 0.322 0.000 1.908 414 A HA -0.173 4.148 4.320 0.002 0.000 0.218 414 A C 2.110 179.739 177.584 0.074 0.000 1.181 414 A CA 1.938 53.990 52.037 0.025 0.000 0.627 414 A CB -0.947 17.959 19.000 -0.158 0.000 0.818 414 A HN 0.584 nan 8.150 nan 0.000 0.445 415 H N 0.187 119.278 119.070 0.036 0.000 2.289 415 H HA -0.150 4.407 4.556 0.002 0.000 0.296 415 H C 1.945 177.282 175.328 0.015 0.000 1.091 415 H CA 2.252 58.309 56.048 0.015 0.000 1.274 415 H CB -0.200 29.596 29.762 0.057 0.000 1.364 415 H HN 0.488 nan 8.280 nan 0.000 0.490 416 I N 0.958 121.526 120.570 -0.005 0.000 2.252 416 I HA -0.190 3.981 4.170 0.002 0.000 0.245 416 I C 2.977 179.075 176.117 -0.033 0.000 1.102 416 I CA 0.941 62.202 61.300 -0.065 0.000 1.385 416 I CB -0.486 37.562 38.000 0.080 0.000 1.064 416 I HN 0.264 nan 8.210 nan 0.000 0.414 417 A N 0.322 123.190 122.820 0.081 0.000 2.172 417 A HA -0.098 4.223 4.320 0.002 0.000 0.216 417 A C 2.101 179.770 177.584 0.141 0.000 1.154 417 A CA 1.136 53.270 52.037 0.162 0.000 0.701 417 A CB -0.303 18.842 19.000 0.242 0.000 0.789 417 A HN 0.302 nan 8.150 nan 0.000 0.465 418 M N -0.982 118.589 119.600 -0.049 0.000 2.495 418 M HA 0.190 4.671 4.480 0.002 0.000 0.237 418 M C 0.503 176.465 176.300 -0.564 0.000 1.131 418 M CA 0.302 55.523 55.300 -0.131 0.000 1.032 418 M CB -0.851 31.679 32.600 -0.116 0.000 1.513 418 M HN 0.425 nan 8.290 nan 0.000 0.488 419 S N 1.322 116.652 115.700 -0.616 0.000 3.225 419 S HA -0.052 4.419 4.470 0.002 0.000 0.812 419 S C -0.422 173.921 174.600 -0.429 0.000 0.610 419 S CA -0.227 57.539 58.200 -0.723 0.000 1.518 419 S CB -1.085 61.314 63.200 -1.335 0.000 1.023 419 S HN 0.519 nan 8.310 nan 0.000 0.891 420 I N 1.891 122.276 120.570 -0.308 0.000 3.023 420 I HA 0.596 4.767 4.170 0.002 0.000 0.312 420 I C 1.360 177.398 176.117 -0.132 0.000 1.056 420 I CA -1.269 59.894 61.300 -0.229 0.000 1.033 420 I CB 1.054 38.908 38.000 -0.243 0.000 1.233 420 I HN 0.457 nan 8.210 nan 0.000 0.462 421 K N 1.300 121.650 120.400 -0.083 0.000 2.044 421 K HA -0.160 4.160 4.320 0.002 0.000 0.210 421 K C 2.085 178.669 176.600 -0.027 0.000 1.049 421 K CA 2.329 58.586 56.287 -0.050 0.000 0.927 421 K CB -0.313 32.167 32.500 -0.035 0.000 0.713 421 K HN 0.857 nan 8.250 nan 0.000 0.443 422 S N 1.015 116.708 115.700 -0.012 0.000 2.442 422 S HA -0.129 4.342 4.470 0.002 0.000 0.236 422 S C 1.753 176.354 174.600 0.002 0.000 1.007 422 S CA 0.859 59.062 58.200 0.005 0.000 0.965 422 S CB -0.153 63.061 63.200 0.022 0.000 0.773 422 S HN 0.207 nan 8.310 nan 0.000 0.504 423 L N 1.082 122.295 121.223 -0.017 0.000 2.592 423 L HA 0.469 4.810 4.340 0.002 0.000 0.227 423 L C 1.416 178.285 176.870 -0.002 0.000 1.127 423 L CA 0.918 55.754 54.840 -0.007 0.000 0.884 423 L CB -0.009 42.038 42.059 -0.019 0.000 1.065 423 L HN 0.536 nan 8.230 nan 0.000 0.457 424 G N -1.676 107.116 108.800 -0.013 0.000 2.192 424 G HA2 -0.149 3.812 3.960 0.002 0.000 0.193 424 G HA3 -0.149 3.812 3.960 0.002 0.000 0.193 424 G C 0.478 175.370 174.900 -0.014 0.000 0.999 424 G CA -0.163 44.938 45.100 0.002 0.000 0.659 424 G HN 0.683 nan 8.290 nan 0.000 0.503 425 A N 0.588 123.371 122.820 -0.060 0.000 2.520 425 A HA 0.491 4.812 4.320 0.002 0.000 0.245 425 A C 1.258 178.820 177.584 -0.035 0.000 1.072 425 A CA 1.006 52.999 52.037 -0.072 0.000 0.761 425 A CB 0.263 19.186 19.000 -0.128 0.000 1.004 425 A HN 0.233 nan 8.150 nan 0.000 0.499 426 D N 1.293 121.689 120.400 -0.006 0.000 2.120 426 D HA 0.056 4.697 4.640 0.002 0.000 0.202 426 D C 0.271 176.563 176.300 -0.013 0.000 0.972 426 D CA 1.374 55.379 54.000 0.007 0.000 0.837 426 D CB 0.067 40.890 40.800 0.039 0.000 0.989 426 D HN 0.511 nan 8.370 nan 0.000 0.469 427 L N 0.605 121.819 121.223 -0.014 0.000 2.431 427 L HA 0.422 4.763 4.340 0.002 0.000 0.266 427 L C -1.001 175.776 176.870 -0.155 0.000 0.978 427 L CA -0.765 54.022 54.840 -0.089 0.000 0.822 427 L CB 3.252 45.365 42.059 0.089 0.000 1.310 427 L HN -0.343 nan 8.230 nan 0.000 0.409 428 V N 2.423 122.121 119.914 -0.359 0.000 2.531 428 V HA 0.529 4.650 4.120 0.002 0.000 0.301 428 V C -1.228 174.587 176.094 -0.464 0.000 1.034 428 V CA -0.642 61.502 62.300 -0.259 0.000 0.865 428 V CB 1.798 33.526 31.823 -0.157 0.000 0.995 428 V HN 0.468 nan 8.190 nan 0.000 0.424 429 Y N 1.912 122.230 120.300 0.030 0.000 2.545 429 Y HA 0.847 5.398 4.550 0.001 0.000 0.348 429 Y C 0.200 176.139 175.900 0.065 0.000 1.002 429 Y CA -0.771 57.366 58.100 0.063 0.000 1.039 429 Y CB 2.452 40.968 38.460 0.093 0.000 1.271 429 Y HN 0.746 nan 8.280 nan 0.000 0.467 430 A N 1.268 124.239 122.820 0.252 0.000 2.449 430 A HA 0.691 5.012 4.320 0.002 0.000 0.302 430 A C -1.869 175.895 177.584 0.300 0.000 1.048 430 A CA -0.747 51.398 52.037 0.179 0.000 0.708 430 A CB 0.777 19.814 19.000 0.061 0.000 1.274 430 A HN 0.639 nan 8.150 nan 0.000 0.410 431 W N 1.539 122.834 121.300 -0.008 0.000 2.129 431 W HA 0.445 5.106 4.660 0.002 0.000 0.349 431 W C -1.963 174.521 176.519 -0.058 0.000 1.279 431 W CA -1.697 55.634 57.345 -0.022 0.000 1.306 431 W CB -0.190 29.250 29.460 -0.032 0.000 1.140 431 W HN 0.492 nan 8.180 nan 0.000 0.613 432 P HA -0.127 nan 4.420 nan 0.000 0.228 432 P C 1.171 178.519 177.300 0.081 0.000 1.151 432 P CA 1.969 65.115 63.100 0.077 0.000 0.770 432 P CB 0.026 31.790 31.700 0.106 0.000 0.786 433 T N -4.558 110.084 114.554 0.146 0.000 3.107 433 T HA 0.401 4.752 4.350 0.002 0.000 0.249 433 T C 0.926 175.663 174.700 0.062 0.000 1.096 433 T CA -0.251 61.915 62.100 0.111 0.000 1.012 433 T CB -0.404 68.550 68.868 0.143 0.000 0.977 433 T HN -0.005 nan 8.240 nan 0.000 0.527 434 A N 1.562 124.408 122.820 0.043 0.000 2.425 434 A HA 0.460 4.781 4.320 0.002 0.000 0.242 434 A C 0.128 177.723 177.584 0.018 0.000 1.077 434 A CA -0.347 51.689 52.037 -0.001 0.000 0.781 434 A CB 0.159 19.153 19.000 -0.009 0.000 1.020 434 A HN 0.560 nan 8.150 nan 0.000 0.494 435 E N 0.873 121.090 120.200 0.029 0.000 2.502 435 E HA 0.307 4.657 4.350 0.002 0.000 0.261 435 E C -1.211 175.480 176.600 0.151 0.000 0.974 435 E CA -0.059 56.411 56.400 0.117 0.000 0.795 435 E CB 1.547 31.356 29.700 0.182 0.000 1.385 435 E HN 0.653 nan 8.360 nan 0.000 0.400 436 I N 0.976 121.623 120.570 0.129 0.000 2.330 436 I HA 0.767 4.938 4.170 0.002 0.000 0.289 436 I C -0.988 175.164 176.117 0.059 0.000 1.001 436 I CA -0.269 61.068 61.300 0.060 0.000 1.193 436 I CB 0.678 38.665 38.000 -0.022 0.000 1.345 436 I HN 0.463 nan 8.210 nan 0.000 0.461 437 A N 5.510 128.396 122.820 0.110 0.000 2.498 437 A HA 0.452 4.773 4.320 0.002 0.000 0.298 437 A C 0.363 177.873 177.584 -0.123 0.000 1.075 437 A CA -0.353 51.659 52.037 -0.042 0.000 0.714 437 A CB 1.703 20.633 19.000 -0.118 0.000 1.299 437 A HN 0.805 nan 8.150 nan 0.000 0.407 438 V N 1.112 120.919 119.914 -0.180 0.000 2.380 438 V HA 0.021 4.142 4.120 0.002 0.000 0.251 438 V C 0.915 176.928 176.094 -0.135 0.000 1.063 438 V CA 3.101 65.311 62.300 -0.149 0.000 1.055 438 V CB -0.510 31.209 31.823 -0.174 0.000 0.657 438 V HN 1.618 nan 8.190 nan 0.000 0.455 439 T N -3.966 110.439 114.554 -0.247 0.000 2.749 439 T HA 0.520 4.871 4.350 0.002 0.000 0.310 439 T C 0.100 174.464 174.700 -0.559 0.000 1.496 439 T CA -0.173 61.768 62.100 -0.265 0.000 1.006 439 T CB 0.756 69.500 68.868 -0.207 0.000 1.457 439 T HN 0.764 nan 8.240 nan 0.000 0.497 440 G N 2.125 110.600 108.800 -0.542 0.000 2.224 440 G HA2 0.364 4.325 3.960 0.002 0.000 0.239 440 G HA3 0.364 4.325 3.960 0.002 0.000 0.239 440 G C -0.761 173.771 174.900 -0.613 0.000 1.240 440 G CA -0.615 44.059 45.100 -0.711 0.000 0.896 440 G HN 0.625 nan 8.290 nan 0.000 0.496 441 P HA -0.234 nan 4.420 nan 0.000 0.216 441 P C 1.309 178.312 177.300 -0.495 0.000 1.154 441 P CA 1.664 64.395 63.100 -0.615 0.000 0.865 441 P CB 0.280 31.813 31.700 -0.278 0.000 0.789 442 E N 0.071 120.089 120.200 -0.303 0.000 2.023 442 E HA -0.148 4.203 4.350 0.002 0.000 0.196 442 E C 2.393 178.843 176.600 -0.249 0.000 1.003 442 E CA 1.638 57.907 56.400 -0.217 0.000 0.809 442 E CB -1.100 28.520 29.700 -0.133 0.000 0.755 442 E HN 0.167 nan 8.360 nan 0.000 0.449 443 G N 0.411 109.060 108.800 -0.251 0.000 2.450 443 G HA2 -0.280 3.681 3.960 0.002 0.000 0.220 443 G HA3 -0.280 3.681 3.960 0.002 0.000 0.220 443 G C 1.589 176.313 174.900 -0.294 0.000 1.130 443 G CA 1.033 45.996 45.100 -0.228 0.000 0.760 443 G HN 0.446 nan 8.290 nan 0.000 0.557 444 A N 0.608 123.162 122.820 -0.443 0.000 1.845 444 A HA 0.034 4.355 4.320 0.002 0.000 0.215 444 A C 2.724 180.013 177.584 -0.493 0.000 1.195 444 A CA 2.756 54.464 52.037 -0.547 0.000 0.616 444 A CB -0.970 17.442 19.000 -0.980 0.000 0.832 444 A HN 0.918 nan 8.150 nan 0.000 0.443 445 V N -2.453 117.143 119.914 -0.530 0.000 2.667 445 V HA -0.030 4.091 4.120 0.002 0.000 0.252 445 V C 2.027 177.956 176.094 -0.275 0.000 1.065 445 V CA 1.933 63.952 62.300 -0.469 0.000 1.083 445 V CB -0.942 30.666 31.823 -0.359 0.000 0.692 445 V HN 0.462 nan 8.190 nan 0.000 0.468 446 R N 0.585 120.960 120.500 -0.208 0.000 2.369 446 R HA 0.205 4.546 4.340 0.002 0.000 0.200 446 R C 1.570 177.810 176.300 -0.099 0.000 1.046 446 R CA 1.459 57.489 56.100 -0.117 0.000 1.057 446 R CB -0.189 30.047 30.300 -0.107 0.000 0.888 446 R HN 0.906 nan 8.270 nan 0.000 0.474 447 I N -5.024 115.464 120.570 -0.136 0.000 4.620 447 I HA 0.064 4.235 4.170 0.002 0.000 0.347 447 I C 0.267 176.329 176.117 -0.092 0.000 1.302 447 I CA -0.143 61.100 61.300 -0.095 0.000 1.277 447 I CB 0.418 38.358 38.000 -0.101 0.000 1.566 447 I HN -0.069 nan 8.210 nan 0.000 0.547 448 L N 0.652 121.773 121.223 -0.170 0.000 2.298 448 L HA 0.279 4.620 4.340 0.002 0.000 0.209 448 L C 1.135 178.071 176.870 0.110 0.000 1.084 448 L CA 1.710 56.447 54.840 -0.172 0.000 0.816 448 L CB -0.645 41.122 42.059 -0.487 0.000 0.967 448 L HN 0.370 nan 8.230 nan 0.000 0.460 449 Y N -1.942 118.346 120.300 -0.020 0.000 2.734 449 Y HA 0.187 4.738 4.550 0.002 0.000 0.278 449 Y C 1.640 177.532 175.900 -0.014 0.000 1.108 449 Y CA -0.799 57.297 58.100 -0.007 0.000 1.211 449 Y CB 0.428 38.890 38.460 0.003 0.000 1.182 449 Y HN -0.059 nan 8.280 nan 0.000 0.547 450 R N 1.370 121.940 120.500 0.117 0.000 2.200 450 R HA -0.098 4.242 4.340 0.002 0.000 0.234 450 R C 0.328 176.662 176.300 0.056 0.000 1.127 450 R CA 1.145 57.279 56.100 0.056 0.000 0.989 450 R CB 0.004 30.317 30.300 0.023 0.000 0.869 450 R HN 0.074 nan 8.270 nan 0.000 0.459 451 K N 0.075 120.518 120.400 0.071 0.000 3.109 451 K HA 0.168 4.489 4.320 0.002 0.000 0.214 451 K C -0.317 176.296 176.600 0.022 0.000 1.196 451 K CA 0.028 56.339 56.287 0.040 0.000 1.115 451 K CB 0.472 32.991 32.500 0.032 0.000 1.103 451 K HN 0.148 nan 8.250 nan 0.000 0.467 452 E N -0.022 120.192 120.200 0.024 0.000 2.665 452 E HA 0.040 4.391 4.350 0.002 0.000 0.165 452 E C 0.703 177.301 176.600 -0.004 0.000 0.895 452 E CA 0.190 56.572 56.400 -0.031 0.000 1.351 452 E CB 0.324 29.936 29.700 -0.147 0.000 1.058 452 E HN 0.333 nan 8.360 nan 0.000 0.514 453 I N 0.369 120.954 120.570 0.026 0.000 2.188 453 I HA -0.123 4.048 4.170 0.002 0.000 0.237 453 I C 2.177 178.300 176.117 0.011 0.000 1.073 453 I CA 1.103 62.420 61.300 0.028 0.000 1.359 453 I CB -0.025 37.995 38.000 0.033 0.000 1.083 453 I HN 0.047 nan 8.210 nan 0.000 0.412 454 Q N 0.889 120.693 119.800 0.007 0.000 2.324 454 Q HA -0.065 4.276 4.340 0.002 0.000 0.207 454 Q C 1.952 177.950 176.000 -0.003 0.000 0.928 454 Q CA 0.938 56.742 55.803 0.002 0.000 0.890 454 Q CB -0.726 28.014 28.738 0.002 0.000 1.001 454 Q HN 0.680 nan 8.270 nan 0.000 0.517 455 Q N 1.519 121.316 119.800 -0.006 0.000 2.112 455 Q HA 0.006 4.346 4.340 0.002 0.000 0.206 455 Q C 0.808 176.799 176.000 -0.015 0.000 0.987 455 Q CA 1.303 57.100 55.803 -0.010 0.000 0.858 455 Q CB -0.320 28.411 28.738 -0.012 0.000 0.905 455 Q HN 0.471 nan 8.270 nan 0.000 0.420 456 A N 0.846 123.653 122.820 -0.021 0.000 2.466 456 A HA 0.059 4.380 4.320 0.002 0.000 0.238 456 A C 0.532 178.106 177.584 -0.016 0.000 1.074 456 A CA -0.062 51.959 52.037 -0.026 0.000 0.774 456 A CB 0.345 19.323 19.000 -0.037 0.000 1.015 456 A HN 0.220 nan 8.150 nan 0.000 0.498 457 S N 1.636 117.328 115.700 -0.015 0.000 3.361 457 S HA 0.084 4.555 4.470 0.002 0.000 0.246 457 S C -0.396 174.200 174.600 -0.006 0.000 1.237 457 S CA 0.349 58.544 58.200 -0.009 0.000 1.240 457 S CB -1.256 61.938 63.200 -0.009 0.000 1.154 457 S HN 0.653 nan 8.310 nan 0.000 0.461 458 N N 1.206 119.903 118.700 -0.005 0.000 2.455 458 N HA 0.377 5.117 4.740 0.002 0.000 0.285 458 N C -3.464 172.048 175.510 0.002 0.000 1.080 458 N CA -1.211 51.839 53.050 -0.000 0.000 0.932 458 N CB 1.810 40.298 38.487 0.001 0.000 1.610 458 N HN -0.126 nan 8.380 nan 0.000 0.493 459 P HA 0.274 nan 4.420 nan 0.000 0.266 459 P C -0.498 176.806 177.300 0.007 0.000 1.567 459 P CA -0.142 62.961 63.100 0.005 0.000 1.077 459 P CB 0.764 32.465 31.700 0.003 0.000 1.396 460 D N 1.405 121.811 120.400 0.010 0.000 3.059 460 D HA -0.167 4.474 4.640 0.002 0.000 0.213 460 D C -0.445 175.862 176.300 0.013 0.000 1.144 460 D CA 1.397 55.403 54.000 0.011 0.000 0.975 460 D CB -0.251 40.553 40.800 0.007 0.000 1.125 460 D HN 0.340 nan 8.370 nan 0.000 0.412 461 D N -0.654 119.754 120.400 0.014 0.000 3.600 461 D HA 0.144 4.784 4.640 0.002 0.000 0.192 461 D C 0.979 177.291 176.300 0.020 0.000 1.100 461 D CA 0.110 54.119 54.000 0.015 0.000 1.334 461 D CB -0.496 40.311 40.800 0.012 0.000 0.959 461 D HN -0.013 nan 8.370 nan 0.000 0.221 462 V N 2.554 122.479 119.914 0.018 0.000 5.451 462 V HA -0.205 3.916 4.120 0.002 0.000 0.205 462 V C 1.522 177.635 176.094 0.031 0.000 0.716 462 V CA 0.135 62.447 62.300 0.020 0.000 0.575 462 V CB -1.302 30.530 31.823 0.014 0.000 0.225 462 V HN 0.361 nan 8.190 nan 0.000 0.491 463 L N 0.912 122.156 121.223 0.034 0.000 2.131 463 L HA -0.092 4.249 4.340 0.002 0.000 0.210 463 L C 2.309 179.212 176.870 0.056 0.000 1.092 463 L CA 1.929 56.796 54.840 0.046 0.000 0.759 463 L CB -1.001 41.081 42.059 0.038 0.000 0.903 463 L HN 0.655 nan 8.230 nan 0.000 0.435 464 K N 0.748 121.174 120.400 0.044 0.000 2.675 464 K HA -0.224 4.096 4.320 0.002 0.000 0.195 464 K C 1.427 178.061 176.600 0.056 0.000 1.036 464 K CA 0.983 57.296 56.287 0.044 0.000 0.935 464 K CB 0.083 32.601 32.500 0.030 0.000 0.779 464 K HN 0.497 nan 8.250 nan 0.000 0.494 465 Q N -0.364 119.482 119.800 0.077 0.000 2.089 465 Q HA -0.013 4.328 4.340 0.002 0.000 0.227 465 Q C 1.101 177.221 176.000 0.199 0.000 0.774 465 Q CA -0.275 55.589 55.803 0.101 0.000 0.960 465 Q CB 0.464 29.235 28.738 0.055 0.000 1.179 465 Q HN 0.267 nan 8.270 nan 0.000 0.460 466 R N 0.836 121.455 120.500 0.199 0.000 1.889 466 R HA 0.151 4.492 4.340 0.002 0.000 0.134 466 R C 2.038 178.442 176.300 0.173 0.000 2.065 466 R CA 0.918 57.172 56.100 0.257 0.000 1.705 466 R CB -1.549 28.893 30.300 0.238 0.000 1.387 466 R HN 0.187 nan 8.270 nan 0.000 0.484 467 I N -0.189 120.435 120.570 0.090 0.000 2.493 467 I HA 0.140 4.311 4.170 0.002 0.000 0.254 467 I C 2.268 178.449 176.117 0.106 0.000 1.160 467 I CA 1.696 63.031 61.300 0.059 0.000 1.445 467 I CB -0.491 37.503 38.000 -0.011 0.000 1.086 467 I HN 0.308 nan 8.210 nan 0.000 0.433 468 A N 1.051 123.929 122.820 0.097 0.000 1.975 468 A HA -0.110 4.211 4.320 0.002 0.000 0.215 468 A C 2.239 179.884 177.584 0.101 0.000 1.170 468 A CA 1.403 53.492 52.037 0.087 0.000 0.656 468 A CB -0.388 18.651 19.000 0.065 0.000 0.821 468 A HN 0.482 nan 8.150 nan 0.000 0.449 469 E N -0.921 119.353 120.200 0.124 0.000 2.051 469 E HA -0.156 4.195 4.350 0.002 0.000 0.189 469 E C 1.732 178.412 176.600 0.133 0.000 0.979 469 E CA 1.308 57.776 56.400 0.113 0.000 0.803 469 E CB -0.617 29.167 29.700 0.140 0.000 0.761 469 E HN 0.581 nan 8.360 nan 0.000 0.451 470 Y N 1.134 121.495 120.300 0.102 0.000 2.207 470 Y HA -0.140 4.411 4.550 0.001 0.000 0.287 470 Y C 2.129 178.126 175.900 0.160 0.000 1.156 470 Y CA 2.054 60.272 58.100 0.197 0.000 1.182 470 Y CB -0.015 38.500 38.460 0.092 0.000 0.979 470 Y HN -0.025 nan 8.280 nan 0.000 0.521 471 R N -0.111 120.568 120.500 0.298 0.000 2.066 471 R HA -0.118 4.223 4.340 0.002 0.000 0.232 471 R C 2.028 178.379 176.300 0.085 0.000 1.131 471 R CA 1.477 57.700 56.100 0.204 0.000 0.955 471 R CB -0.146 30.246 30.300 0.153 0.000 0.851 471 R HN 0.125 nan 8.270 nan 0.000 0.432 472 K N 0.484 120.909 120.400 0.042 0.000 2.442 472 K HA -0.079 4.242 4.320 0.002 0.000 0.198 472 K C 1.743 178.282 176.600 -0.101 0.000 1.042 472 K CA 0.791 57.077 56.287 -0.003 0.000 0.958 472 K CB 0.045 32.548 32.500 0.004 0.000 0.766 472 K HN 0.197 nan 8.250 nan 0.000 0.474 473 L N -1.571 119.506 121.223 -0.244 0.000 2.470 473 L HA 0.162 4.502 4.340 0.002 0.000 0.219 473 L C 0.976 177.238 176.870 -1.015 0.000 1.071 473 L CA 0.526 54.983 54.840 -0.639 0.000 0.850 473 L CB 0.383 41.922 42.059 -0.866 0.000 1.040 473 L HN -0.038 nan 8.230 nan 0.000 0.475 474 F N -2.115 117.648 119.950 -0.311 0.000 2.815 474 F HA 0.366 4.894 4.527 0.002 0.000 0.328 474 F C 1.451 177.185 175.800 -0.111 0.000 0.982 474 F CA -0.016 57.755 58.000 -0.382 0.000 1.154 474 F CB -0.128 38.317 39.000 -0.924 0.000 0.980 474 F HN -0.199 nan 8.300 nan 0.000 0.603 475 A N 2.322 125.239 122.820 0.162 0.000 3.052 475 A HA 0.393 4.714 4.320 0.002 0.000 0.266 475 A C -0.312 177.357 177.584 0.142 0.000 1.855 475 A CA 0.264 52.415 52.037 0.191 0.000 1.473 475 A CB -1.936 17.188 19.000 0.206 0.000 1.038 475 A HN 0.593 nan 8.150 nan 0.000 0.619 476 N N -1.098 117.680 118.700 0.130 0.000 3.116 476 N HA 0.491 5.232 4.740 0.002 0.000 0.244 476 N C -2.851 172.681 175.510 0.038 0.000 1.485 476 N CA -1.276 51.823 53.050 0.081 0.000 0.884 476 N CB 1.029 39.607 38.487 0.152 0.000 1.415 476 N HN -0.116 nan 8.380 nan 0.000 0.524 477 P HA 0.099 nan 4.420 nan 0.000 0.257 477 P C 0.236 177.464 177.300 -0.120 0.000 1.241 477 P CA 0.598 63.610 63.100 -0.147 0.000 0.816 477 P CB 0.112 31.666 31.700 -0.243 0.000 1.150 478 Y N -2.020 118.365 120.300 0.142 0.000 2.263 478 Y HA -0.087 4.464 4.550 0.002 0.000 0.292 478 Y C 2.645 178.622 175.900 0.128 0.000 1.130 478 Y CA 0.501 58.666 58.100 0.108 0.000 1.179 478 Y CB -0.853 37.652 38.460 0.075 0.000 0.998 478 Y HN -0.029 nan 8.280 nan 0.000 0.532 479 W N 0.986 122.375 121.300 0.148 0.000 2.358 479 W HA -0.244 4.417 4.660 0.001 0.000 0.303 479 W C 2.434 179.010 176.519 0.094 0.000 1.208 479 W CA 2.246 59.655 57.345 0.107 0.000 1.274 479 W CB -0.276 29.258 29.460 0.123 0.000 1.138 479 W HN -0.012 nan 8.180 nan 0.000 0.515 480 A N 0.251 123.316 122.820 0.409 0.000 1.929 480 A HA 0.010 4.331 4.320 0.002 0.000 0.216 480 A C 2.021 179.639 177.584 0.056 0.000 1.176 480 A CA 1.974 54.163 52.037 0.253 0.000 0.628 480 A CB -1.424 17.740 19.000 0.274 0.000 0.816 480 A HN 0.355 nan 8.150 nan 0.000 0.444 481 A N -0.048 122.814 122.820 0.069 0.000 1.972 481 A HA -0.167 4.154 4.320 0.002 0.000 0.219 481 A C 1.875 179.451 177.584 -0.014 0.000 1.169 481 A CA 1.586 53.648 52.037 0.041 0.000 0.635 481 A CB -0.464 18.599 19.000 0.105 0.000 0.810 481 A HN 0.634 nan 8.150 nan 0.000 0.446 482 E N -0.407 119.753 120.200 -0.068 0.000 2.208 482 E HA -0.112 4.239 4.350 0.002 0.000 0.193 482 E C 1.174 177.650 176.600 -0.207 0.000 0.988 482 E CA 0.742 57.056 56.400 -0.144 0.000 0.828 482 E CB 0.018 29.591 29.700 -0.213 0.000 0.763 482 E HN 0.317 nan 8.360 nan 0.000 0.478 483 K N -0.482 119.757 120.400 -0.269 0.000 2.444 483 K HA 0.069 4.390 4.320 0.002 0.000 0.193 483 K C 1.145 177.680 176.600 -0.108 0.000 1.024 483 K CA 0.678 56.819 56.287 -0.243 0.000 1.077 483 K CB 0.644 32.944 32.500 -0.333 0.000 0.833 483 K HN 0.253 nan 8.250 nan 0.000 0.517 484 G N 1.575 110.330 108.800 -0.075 0.000 2.148 484 G HA2 -0.270 3.691 3.960 0.002 0.000 0.254 484 G HA3 -0.270 3.691 3.960 0.002 0.000 0.254 484 G C 0.797 175.682 174.900 -0.025 0.000 0.981 484 G CA 0.466 45.541 45.100 -0.043 0.000 0.670 484 G HN 0.321 nan 8.290 nan 0.000 0.528 485 L N -0.375 120.846 121.223 -0.003 0.000 2.291 485 L HA 0.227 4.568 4.340 0.002 0.000 0.214 485 L C 1.442 178.318 176.870 0.009 0.000 1.120 485 L CA 1.271 56.129 54.840 0.030 0.000 0.799 485 L CB -0.352 41.768 42.059 0.101 0.000 0.925 485 L HN 0.531 nan 8.230 nan 0.000 0.446 486 V N -4.218 115.691 119.914 -0.008 0.000 2.531 486 V HA 0.343 4.464 4.120 0.002 0.000 0.301 486 V C 0.475 176.511 176.094 -0.096 0.000 1.034 486 V CA -0.774 61.495 62.300 -0.052 0.000 0.865 486 V CB 1.995 33.813 31.823 -0.008 0.000 0.995 486 V HN -0.014 nan 8.190 nan 0.000 0.424 487 D N 2.531 122.803 120.400 -0.214 0.000 2.149 487 D HA -0.009 4.632 4.640 0.002 0.000 0.198 487 D C 0.301 176.534 176.300 -0.112 0.000 0.990 487 D CA 2.288 56.157 54.000 -0.219 0.000 0.839 487 D CB 0.376 40.932 40.800 -0.406 0.000 0.948 487 D HN 0.906 nan 8.370 nan 0.000 0.460 488 D N -1.807 118.544 120.400 -0.082 0.000 2.683 488 D HA 0.133 4.774 4.640 0.002 0.000 0.246 488 D C -1.649 174.764 176.300 0.187 0.000 1.238 488 D CA -0.540 53.528 54.000 0.114 0.000 0.759 488 D CB 1.691 42.633 40.800 0.237 0.000 1.349 488 D HN -0.335 nan 8.370 nan 0.000 0.426 489 V N 3.070 123.090 119.914 0.175 0.000 2.370 489 V HA 0.544 4.665 4.120 0.002 0.000 0.279 489 V C 0.392 176.588 176.094 0.170 0.000 1.029 489 V CA -0.563 61.830 62.300 0.154 0.000 0.870 489 V CB 0.723 32.609 31.823 0.105 0.000 0.984 489 V HN 0.509 nan 8.190 nan 0.000 0.451 490 I N 0.886 121.557 120.570 0.168 0.000 2.910 490 I HA 0.696 4.867 4.170 0.002 0.000 0.310 490 I C -0.135 175.957 176.117 -0.042 0.000 1.043 490 I CA -0.933 60.413 61.300 0.076 0.000 1.053 490 I CB 2.022 40.057 38.000 0.058 0.000 1.242 490 I HN 0.452 nan 8.210 nan 0.000 0.452 491 E N 3.862 123.994 120.200 -0.114 0.000 2.316 491 E HA 0.178 4.529 4.350 0.002 0.000 0.275 491 E C -1.871 174.455 176.600 -0.457 0.000 1.029 491 E CA -1.423 54.842 56.400 -0.224 0.000 0.871 491 E CB 1.047 30.656 29.700 -0.151 0.000 1.022 491 E HN 0.475 nan 8.360 nan 0.000 0.418 492 P HA -0.311 nan 4.420 nan 0.000 0.218 492 P C 1.034 177.892 177.300 -0.735 0.000 1.154 492 P CA 1.874 64.061 63.100 -1.522 0.000 0.872 492 P CB 0.087 30.772 31.700 -1.691 0.000 0.790 493 K N -1.264 118.872 120.400 -0.441 0.000 2.360 493 K HA -0.120 4.201 4.320 0.002 0.000 0.201 493 K C 1.038 177.541 176.600 -0.161 0.000 1.046 493 K CA 1.530 57.674 56.287 -0.237 0.000 0.945 493 K CB -0.562 31.836 32.500 -0.170 0.000 0.750 493 K HN 0.100 nan 8.250 nan 0.000 0.464 494 D N 0.966 121.259 120.400 -0.178 0.000 2.349 494 D HA -0.010 4.631 4.640 0.002 0.000 0.215 494 D C 1.141 177.387 176.300 -0.089 0.000 1.016 494 D CA 0.543 54.475 54.000 -0.114 0.000 0.870 494 D CB 0.187 40.922 40.800 -0.108 0.000 0.917 494 D HN 0.206 nan 8.370 nan 0.000 0.524 495 T N 0.921 115.434 114.554 -0.068 0.000 2.680 495 T HA -0.264 4.087 4.350 0.002 0.000 0.268 495 T C 1.935 176.645 174.700 0.017 0.000 1.033 495 T CA 1.386 63.511 62.100 0.041 0.000 1.152 495 T CB 0.001 69.008 68.868 0.232 0.000 0.859 495 T HN 0.213 nan 8.240 nan 0.000 0.452 496 R N 0.567 121.076 120.500 0.015 0.000 2.081 496 R HA -0.026 4.315 4.340 0.002 0.000 0.235 496 R C 2.662 178.961 176.300 -0.002 0.000 1.131 496 R CA 1.217 57.329 56.100 0.021 0.000 0.960 496 R CB -0.059 30.258 30.300 0.028 0.000 0.856 496 R HN 0.340 nan 8.270 nan 0.000 0.436 497 R N -0.066 120.419 120.500 -0.025 0.000 2.080 497 R HA -0.134 4.207 4.340 0.002 0.000 0.236 497 R C 2.382 178.646 176.300 -0.061 0.000 1.137 497 R CA 1.711 57.792 56.100 -0.032 0.000 0.943 497 R CB -0.830 29.446 30.300 -0.040 0.000 0.846 497 R HN 0.207 nan 8.270 nan 0.000 0.431 498 V N 1.751 121.589 119.914 -0.126 0.000 2.332 498 V HA -0.231 3.890 4.120 0.002 0.000 0.248 498 V C 2.067 178.060 176.094 -0.168 0.000 1.055 498 V CA 1.741 63.893 62.300 -0.247 0.000 1.038 498 V CB -0.321 31.184 31.823 -0.530 0.000 0.651 498 V HN 0.226 nan 8.190 nan 0.000 0.450 499 I N -0.067 120.449 120.570 -0.089 0.000 2.179 499 I HA -0.154 4.016 4.170 0.002 0.000 0.242 499 I C 2.608 178.739 176.117 0.022 0.000 1.088 499 I CA 1.827 63.123 61.300 -0.006 0.000 1.357 499 I CB -1.488 36.532 38.000 0.034 0.000 1.051 499 I HN 0.247 nan 8.210 nan 0.000 0.409 500 V N 1.579 121.505 119.914 0.019 0.000 2.255 500 V HA -0.304 3.817 4.120 0.002 0.000 0.247 500 V C 2.891 179.008 176.094 0.039 0.000 1.051 500 V CA 2.115 64.436 62.300 0.036 0.000 1.018 500 V CB -1.218 30.626 31.823 0.035 0.000 0.641 500 V HN 0.476 nan 8.190 nan 0.000 0.445 501 A N 0.433 123.267 122.820 0.022 0.000 1.865 501 A HA -0.127 4.193 4.320 0.002 0.000 0.217 501 A C 2.453 180.070 177.584 0.054 0.000 1.191 501 A CA 2.156 54.213 52.037 0.034 0.000 0.623 501 A CB -1.434 17.578 19.000 0.019 0.000 0.826 501 A HN 0.547 nan 8.150 nan 0.000 0.444 502 G N -0.365 108.472 108.800 0.061 0.000 2.440 502 G HA2 -0.189 3.772 3.960 0.002 0.000 0.218 502 G HA3 -0.189 3.772 3.960 0.002 0.000 0.218 502 G C 1.559 176.514 174.900 0.091 0.000 1.154 502 G CA 1.074 46.236 45.100 0.104 0.000 0.767 502 G HN 0.427 nan 8.290 nan 0.000 0.552 503 L N -0.065 121.206 121.223 0.080 0.000 2.141 503 L HA -0.010 4.331 4.340 0.002 0.000 0.209 503 L C 2.739 179.652 176.870 0.072 0.000 1.094 503 L CA 1.341 56.227 54.840 0.077 0.000 0.763 503 L CB -0.270 41.832 42.059 0.072 0.000 0.908 503 L HN 0.360 nan 8.230 nan 0.000 0.437 504 E N 0.723 120.965 120.200 0.070 0.000 2.106 504 E HA -0.259 4.092 4.350 0.002 0.000 0.192 504 E C 2.163 178.804 176.600 0.068 0.000 0.984 504 E CA 1.367 57.810 56.400 0.073 0.000 0.806 504 E CB 0.066 29.808 29.700 0.070 0.000 0.750 504 E HN 0.492 nan 8.360 nan 0.000 0.458 505 M N -0.802 118.837 119.600 0.066 0.000 2.447 505 M HA 0.086 4.567 4.480 0.002 0.000 0.264 505 M C 1.310 177.646 176.300 0.060 0.000 1.095 505 M CA 1.384 56.720 55.300 0.060 0.000 1.125 505 M CB 0.068 32.704 32.600 0.061 0.000 1.389 505 M HN 0.006 nan 8.290 nan 0.000 0.459 506 L N -0.217 121.045 121.223 0.065 0.000 2.591 506 L HA 0.136 4.476 4.340 0.002 0.000 0.228 506 L C 2.137 179.042 176.870 0.059 0.000 1.133 506 L CA -0.082 54.796 54.840 0.062 0.000 0.880 506 L CB -0.619 41.481 42.059 0.070 0.000 1.033 506 L HN 0.260 nan 8.230 nan 0.000 0.450 507 K N 0.565 121.002 120.400 0.062 0.000 2.074 507 K HA -0.158 4.163 4.320 0.002 0.000 0.209 507 K C 1.749 178.382 176.600 0.055 0.000 1.048 507 K CA 1.950 58.274 56.287 0.063 0.000 0.926 507 K CB -0.403 32.141 32.500 0.074 0.000 0.713 507 K HN 0.395 nan 8.250 nan 0.000 0.444 508 T N -1.149 113.434 114.554 0.050 0.000 3.244 508 T HA 0.125 4.476 4.350 0.002 0.000 0.254 508 T C 0.514 175.236 174.700 0.036 0.000 1.024 508 T CA -0.401 61.724 62.100 0.042 0.000 0.920 508 T CB 0.105 68.996 68.868 0.038 0.000 1.042 508 T HN 0.028 nan 8.240 nan 0.000 0.572 509 K N 1.639 122.062 120.400 0.038 0.000 2.448 509 K HA 0.209 4.530 4.320 0.002 0.000 0.278 509 K C -0.609 176.007 176.600 0.028 0.000 1.009 509 K CA -0.085 56.223 56.287 0.035 0.000 0.995 509 K CB 0.399 32.923 32.500 0.040 0.000 0.917 509 K HN 0.177 nan 8.250 nan 0.000 0.481 510 R N 2.257 122.772 120.500 0.025 0.000 2.725 510 R HA 0.331 4.672 4.340 0.002 0.000 0.277 510 R C -1.478 174.837 176.300 0.025 0.000 0.987 510 R CA -0.746 55.367 56.100 0.021 0.000 0.901 510 R CB 2.057 32.369 30.300 0.021 0.000 1.207 510 R HN 0.759 nan 8.270 nan 0.000 0.463 511 E N 1.056 121.269 120.200 0.021 0.000 2.352 511 E HA 0.208 4.559 4.350 0.002 0.000 0.280 511 E C -1.637 174.982 176.600 0.032 0.000 0.930 511 E CA -0.846 55.574 56.400 0.032 0.000 0.765 511 E CB 1.481 31.193 29.700 0.020 0.000 1.219 511 E HN 0.548 nan 8.360 nan 0.000 0.434 512 Y N 3.648 123.900 120.300 -0.079 0.000 2.359 512 Y HA 0.375 4.926 4.550 0.002 0.000 0.330 512 Y C -0.689 175.114 175.900 -0.163 0.000 1.143 512 Y CA 0.109 58.132 58.100 -0.129 0.000 1.318 512 Y CB 0.607 38.963 38.460 -0.172 0.000 1.234 512 Y HN 0.361 nan 8.280 nan 0.000 0.522 513 R N 5.053 124.957 120.500 -0.993 0.000 2.686 513 R HA 0.205 4.546 4.340 0.002 0.000 0.283 513 R C -1.558 174.087 176.300 -1.092 0.000 0.978 513 R CA -1.170 54.475 56.100 -0.758 0.000 0.897 513 R CB 1.302 31.401 30.300 -0.336 0.000 1.192 513 R HN 0.717 nan 8.270 nan 0.000 0.457 514 Y N 2.869 122.851 120.300 -0.530 0.000 2.597 514 Y HA 0.077 4.627 4.550 0.000 0.000 0.336 514 Y C -1.099 174.682 175.900 -0.199 0.000 1.216 514 Y CA -0.550 57.373 58.100 -0.295 0.000 1.463 514 Y CB -0.003 38.408 38.460 -0.081 0.000 1.303 514 Y HN 0.315 nan 8.280 nan 0.000 0.576 515 P HA 0.230 nan 4.420 nan 0.000 0.275 515 P C -1.265 176.052 177.300 0.029 0.000 1.228 515 P CA -0.470 62.640 63.100 0.016 0.000 0.786 515 P CB 1.251 32.978 31.700 0.046 0.000 0.927 516 K N -0.285 120.112 120.400 -0.005 0.000 2.870 516 K HA 0.227 4.548 4.320 0.002 0.000 0.290 516 K C 0.117 176.682 176.600 -0.058 0.000 1.070 516 K CA -1.031 55.234 56.287 -0.037 0.000 0.843 516 K CB 0.534 33.015 32.500 -0.032 0.000 1.475 516 K HN -0.015 nan 8.250 nan 0.000 0.359 517 K N 0.340 120.656 120.400 -0.139 0.000 2.057 517 K HA -0.074 4.247 4.320 0.002 0.000 0.206 517 K C 0.491 177.072 176.600 -0.031 0.000 1.050 517 K CA 1.895 58.111 56.287 -0.117 0.000 0.935 517 K CB -0.256 32.104 32.500 -0.233 0.000 0.715 517 K HN 0.792 nan 8.250 nan 0.000 0.439 518 H N -3.590 115.491 119.070 0.019 0.000 2.868 518 H HA 0.247 4.802 4.556 -0.002 0.000 0.278 518 H C -0.411 174.951 175.328 0.056 0.000 1.454 518 H CA -0.722 55.344 56.048 0.031 0.000 1.145 518 H CB 0.254 30.026 29.762 0.017 0.000 1.808 518 H HN 0.087 nan 8.280 nan 0.000 0.500 519 G N -0.692 108.287 108.800 0.297 0.000 2.531 519 G HA2 0.279 4.240 3.960 0.002 0.000 0.281 519 G HA3 0.279 4.240 3.960 0.002 0.000 0.281 519 G C -0.373 174.695 174.900 0.279 0.000 1.382 519 G CA -0.376 44.898 45.100 0.290 0.000 1.045 519 G HN 0.605 nan 8.290 nan 0.000 0.533 520 N N -0.868 117.957 118.700 0.208 0.000 2.672 520 N HA 0.136 4.877 4.740 0.002 0.000 0.295 520 N C -0.259 175.216 175.510 -0.059 0.000 1.924 520 N CA -0.574 52.526 53.050 0.082 0.000 0.851 520 N CB -0.041 38.499 38.487 0.088 0.000 1.281 520 N HN 0.465 nan 8.380 nan 0.000 0.494 521 I N 0.861 121.203 120.570 -0.380 0.000 2.932 521 I HA 0.127 4.298 4.170 0.002 0.000 0.295 521 I C -1.773 174.165 176.117 -0.299 0.000 1.227 521 I CA -0.999 59.864 61.300 -0.730 0.000 1.429 521 I CB 0.733 38.060 38.000 -1.123 0.000 1.339 521 I HN 0.277 nan 8.210 nan 0.000 0.589 522 P HA 0.171 nan 4.420 nan 0.000 0.268 522 P C -0.813 176.394 177.300 -0.155 0.000 1.205 522 P CA 0.132 63.155 63.100 -0.129 0.000 0.771 522 P CB 0.564 32.213 31.700 -0.085 0.000 0.858 523 L N 0.000 121.137 121.223 -0.144 0.000 2.949 523 L HA 0.000 4.341 4.340 0.002 0.000 0.249 523 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 523 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502