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_D 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 0.000 176.594 176.600 -0.010 0.000 0.988 6 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 6 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 7 P HA -0.147 nan 4.420 nan 0.000 0.216 7 P C -1.518 175.778 177.300 -0.007 0.000 1.157 7 P CA 1.616 64.712 63.100 -0.008 0.000 0.880 7 P CB -1.618 30.078 31.700 -0.006 0.000 0.791 8 P HA -0.061 nan 4.420 nan 0.000 0.253 8 P C 1.393 178.690 177.300 -0.005 0.000 1.159 8 P CA 0.400 63.497 63.100 -0.005 0.000 0.779 8 P CB 0.647 32.344 31.700 -0.004 0.000 0.745 9 V N 3.710 123.621 119.914 -0.004 0.000 2.380 9 V HA -0.289 3.834 4.120 0.004 0.000 0.251 9 V C 2.154 178.246 176.094 -0.004 0.000 1.063 9 V CA 2.259 64.556 62.300 -0.004 0.000 1.055 9 V CB -0.689 31.132 31.823 -0.003 0.000 0.657 9 V HN 0.440 nan 8.190 nan 0.000 0.455 10 E N -0.098 120.100 120.200 -0.003 0.000 2.085 10 E HA -0.210 4.142 4.350 0.004 0.000 0.194 10 E C 2.305 178.903 176.600 -0.003 0.000 0.994 10 E CA 1.467 57.866 56.400 -0.001 0.000 0.801 10 E CB -0.258 29.442 29.700 -0.001 0.000 0.743 10 E HN 0.543 nan 8.360 nan 0.000 0.453 11 K N 0.100 120.497 120.400 -0.004 0.000 2.025 11 K HA -0.050 4.273 4.320 0.004 0.000 0.207 11 K C 2.163 178.758 176.600 -0.009 0.000 1.049 11 K CA 0.854 57.137 56.287 -0.006 0.000 0.933 11 K CB -0.236 32.260 32.500 -0.007 0.000 0.714 11 K HN 0.134 nan 8.250 nan 0.000 0.438 12 L N 0.993 122.210 121.223 -0.011 0.000 2.042 12 L HA -0.225 4.117 4.340 0.004 0.000 0.210 12 L C 2.506 179.367 176.870 -0.015 0.000 1.076 12 L CA 1.239 56.070 54.840 -0.016 0.000 0.749 12 L CB -0.717 41.333 42.059 -0.015 0.000 0.893 12 L HN 0.285 nan 8.230 nan 0.000 0.432 13 I N -2.317 118.248 120.570 -0.008 0.000 2.439 13 I HA -0.181 3.991 4.170 0.004 0.000 0.251 13 I C 2.358 178.474 176.117 -0.002 0.000 1.139 13 I CA 1.404 62.702 61.300 -0.003 0.000 1.438 13 I CB -0.348 37.653 38.000 0.001 0.000 1.085 13 I HN 0.079 nan 8.210 nan 0.000 0.427 14 E N 1.607 121.806 120.200 -0.002 0.000 2.106 14 E HA -0.257 4.095 4.350 0.004 0.000 0.192 14 E C 2.098 178.695 176.600 -0.004 0.000 0.984 14 E CA 1.625 58.026 56.400 0.001 0.000 0.806 14 E CB -0.317 29.384 29.700 0.001 0.000 0.750 14 E HN 0.717 nan 8.360 nan 0.000 0.458 15 E N -0.378 119.815 120.200 -0.013 0.000 2.051 15 E HA -0.187 4.166 4.350 0.004 0.000 0.192 15 E C 2.085 178.664 176.600 -0.035 0.000 0.991 15 E CA 1.155 57.541 56.400 -0.024 0.000 0.799 15 E CB -0.229 29.451 29.700 -0.034 0.000 0.748 15 E HN 0.312 nan 8.360 nan 0.000 0.449 16 L N 1.694 122.897 121.223 -0.033 0.000 2.013 16 L HA -0.221 4.121 4.340 0.004 0.000 0.212 16 L C 2.323 179.188 176.870 -0.009 0.000 1.073 16 L CA 1.836 56.659 54.840 -0.030 0.000 0.753 16 L CB -0.373 41.682 42.059 -0.006 0.000 0.890 16 L HN 0.049 nan 8.230 nan 0.000 0.432 17 R N -0.963 119.538 120.500 0.001 0.000 2.096 17 R HA -0.154 4.188 4.340 0.004 0.000 0.235 17 R C 2.250 178.555 176.300 0.008 0.000 1.127 17 R CA 1.682 57.789 56.100 0.013 0.000 0.968 17 R CB -0.390 29.924 30.300 0.024 0.000 0.861 17 R HN 0.596 nan 8.270 nan 0.000 0.440 18 Q N 0.080 119.882 119.800 0.002 0.000 2.172 18 Q HA -0.097 4.245 4.340 0.004 0.000 0.200 18 Q C 1.895 177.896 176.000 0.002 0.000 0.964 18 Q CA 0.818 56.627 55.803 0.009 0.000 0.855 18 Q CB 0.091 28.834 28.738 0.008 0.000 0.918 18 Q HN 0.122 nan 8.270 nan 0.000 0.444 19 L N 0.834 122.039 121.223 -0.030 0.000 2.044 19 L HA -0.142 4.200 4.340 0.004 0.000 0.205 19 L C 1.933 178.783 176.870 -0.034 0.000 1.075 19 L CA 1.774 56.578 54.840 -0.059 0.000 0.747 19 L CB -0.311 41.608 42.059 -0.233 0.000 0.903 19 L HN 0.023 nan 8.230 nan 0.000 0.435 20 K N -0.714 119.651 120.400 -0.058 0.000 2.097 20 K HA -0.224 4.099 4.320 0.004 0.000 0.206 20 K C 1.989 178.234 176.600 -0.592 0.000 1.049 20 K CA 1.438 57.526 56.287 -0.330 0.000 0.933 20 K CB -0.087 32.189 32.500 -0.373 0.000 0.717 20 K HN 0.337 nan 8.250 nan 0.000 0.442 21 E N 1.322 121.413 120.200 -0.181 0.000 2.204 21 E HA -0.196 4.157 4.350 0.004 0.000 0.194 21 E C 1.957 178.604 176.600 0.078 0.000 0.989 21 E CA 1.037 57.469 56.400 0.055 0.000 0.824 21 E CB 0.202 29.970 29.700 0.114 0.000 0.756 21 E HN 0.144 nan 8.360 nan 0.000 0.477 22 K N -0.137 120.295 120.400 0.053 0.000 2.076 22 K HA -0.027 4.295 4.320 0.004 0.000 0.204 22 K C 1.964 178.682 176.600 0.195 0.000 1.051 22 K CA 0.953 57.321 56.287 0.135 0.000 0.949 22 K CB -0.073 32.525 32.500 0.165 0.000 0.726 22 K HN 0.116 nan 8.250 nan 0.000 0.443 23 A N 0.195 123.115 122.820 0.167 0.000 2.015 23 A HA -0.112 4.211 4.320 0.004 0.000 0.219 23 A C 1.624 179.308 177.584 0.167 0.000 1.163 23 A CA 0.892 53.074 52.037 0.241 0.000 0.646 23 A CB -0.640 18.458 19.000 0.163 0.000 0.806 23 A HN 0.382 nan 8.150 nan 0.000 0.448 24 Y N 0.520 120.886 120.300 0.110 0.000 2.333 24 Y HA -0.080 4.472 4.550 0.003 0.000 0.290 24 Y C 1.858 177.790 175.900 0.054 0.000 1.144 24 Y CA 1.079 59.211 58.100 0.052 0.000 1.228 24 Y CB -0.069 38.408 38.460 0.029 0.000 0.985 24 Y HN 0.160 nan 8.280 nan 0.000 0.542 25 K N 0.223 120.760 120.400 0.229 0.000 2.525 25 K HA 0.121 4.444 4.320 0.004 0.000 0.192 25 K C 1.656 178.314 176.600 0.096 0.000 1.029 25 K CA 0.665 57.037 56.287 0.141 0.000 1.029 25 K CB -0.741 31.835 32.500 0.128 0.000 0.814 25 K HN 0.408 nan 8.250 nan 0.000 0.503 26 G N 1.179 110.051 108.800 0.121 0.000 2.660 26 G HA2 -0.403 3.559 3.960 0.004 0.000 0.321 26 G HA3 -0.403 3.559 3.960 0.004 0.000 0.321 26 G C 1.135 176.006 174.900 -0.049 0.000 1.246 26 G CA 0.652 45.777 45.100 0.042 0.000 1.000 26 G HN 0.373 nan 8.290 nan 0.000 0.550 27 G N 0.583 109.230 108.800 -0.254 0.000 2.679 27 G HA2 0.511 4.474 3.960 0.004 0.000 0.212 27 G HA3 0.511 4.474 3.960 0.004 0.000 0.212 27 G C 1.274 176.142 174.900 -0.054 0.000 1.137 27 G CA 1.636 46.500 45.100 -0.392 0.000 0.787 27 G HN 2.521 nan 8.290 nan 0.000 0.534 28 G N -0.566 108.241 108.800 0.012 0.000 2.484 28 G HA2 -0.046 3.917 3.960 0.004 0.000 0.685 28 G HA3 -0.046 3.917 3.960 0.004 0.000 0.685 28 G C -0.021 174.895 174.900 0.027 0.000 1.294 28 G CA 0.009 45.141 45.100 0.053 0.000 0.879 28 G HN -0.034 nan 8.290 nan 0.000 0.646 29 D N -0.204 120.219 120.400 0.037 0.000 2.182 29 D HA -0.094 4.548 4.640 0.004 0.000 0.201 29 D C 2.067 178.377 176.300 0.018 0.000 0.986 29 D CA 1.392 55.406 54.000 0.023 0.000 0.847 29 D CB 0.161 40.984 40.800 0.038 0.000 0.942 29 D HN 0.517 nan 8.370 nan 0.000 0.467 30 E N 0.678 120.895 120.200 0.028 0.000 2.152 30 E HA -0.116 4.237 4.350 0.004 0.000 0.192 30 E C 1.908 178.539 176.600 0.052 0.000 0.983 30 E CA 0.498 56.918 56.400 0.033 0.000 0.818 30 E CB 0.232 29.945 29.700 0.021 0.000 0.758 30 E HN 0.088 nan 8.360 nan 0.000 0.467 31 R N 0.693 121.219 120.500 0.043 0.000 2.073 31 R HA -0.074 4.269 4.340 0.004 0.000 0.229 31 R C 2.681 179.027 176.300 0.076 0.000 1.120 31 R CA 1.168 57.320 56.100 0.086 0.000 0.967 31 R CB -0.976 29.337 30.300 0.022 0.000 0.862 31 R HN 0.412 nan 8.270 nan 0.000 0.436 32 I N -0.480 120.070 120.570 -0.032 0.000 2.394 32 I HA -0.220 3.952 4.170 0.004 0.000 0.251 32 I C 2.446 178.396 176.117 -0.278 0.000 1.136 32 I CA 1.483 62.671 61.300 -0.186 0.000 1.425 32 I CB -0.382 37.470 38.000 -0.246 0.000 1.079 32 I HN 0.075 nan 8.210 nan 0.000 0.425 33 Q N 0.298 120.045 119.800 -0.089 0.000 2.096 33 Q HA -0.261 4.081 4.340 0.004 0.000 0.204 33 Q C 2.151 178.229 176.000 0.129 0.000 0.982 33 Q CA 2.135 57.950 55.803 0.020 0.000 0.850 33 Q CB -0.306 28.477 28.738 0.074 0.000 0.901 33 Q HN 0.647 nan 8.270 nan 0.000 0.422 34 F N 1.247 121.183 119.950 -0.023 0.000 2.186 34 F HA -0.136 4.394 4.527 0.004 0.000 0.299 34 F C 2.286 178.090 175.800 0.006 0.000 1.090 34 F CA 1.782 59.790 58.000 0.013 0.000 1.307 34 F CB -0.462 38.558 39.000 0.033 0.000 1.019 34 F HN 0.159 nan 8.300 nan 0.000 0.489 35 Q N -0.445 119.323 119.800 -0.053 0.000 2.124 35 Q HA -0.213 4.130 4.340 0.004 0.000 0.202 35 Q C 2.036 177.981 176.000 -0.091 0.000 0.977 35 Q CA 2.201 57.899 55.803 -0.175 0.000 0.850 35 Q CB -0.605 28.067 28.738 -0.111 0.000 0.901 35 Q HN 0.664 nan 8.270 nan 0.000 0.429 36 H N -0.966 118.064 119.070 -0.067 0.000 2.428 36 H HA -0.027 4.531 4.556 0.004 0.000 0.296 36 H C 2.179 177.468 175.328 -0.066 0.000 1.062 36 H CA 0.796 56.809 56.048 -0.058 0.000 1.350 36 H CB 0.204 29.956 29.762 -0.016 0.000 1.403 36 H HN 0.471 nan 8.280 nan 0.000 0.533 37 S N 1.182 116.925 115.700 0.072 0.000 2.419 37 S HA -0.124 4.348 4.470 0.004 0.000 0.233 37 S C 1.618 176.186 174.600 -0.053 0.000 1.016 37 S CA 0.925 59.147 58.200 0.037 0.000 0.974 37 S CB -0.086 63.184 63.200 0.116 0.000 0.786 37 S HN 0.372 nan 8.310 nan 0.000 0.492 38 K N 0.742 121.046 120.400 -0.160 0.000 2.444 38 K HA 0.273 4.595 4.320 0.004 0.000 0.193 38 K C 1.173 177.692 176.600 -0.135 0.000 1.024 38 K CA 0.361 56.528 56.287 -0.200 0.000 1.077 38 K CB -0.197 32.085 32.500 -0.363 0.000 0.833 38 K HN 0.552 nan 8.250 nan 0.000 0.517 39 G N 2.220 110.969 108.800 -0.085 0.000 2.137 39 G HA2 -0.278 3.685 3.960 0.004 0.000 0.237 39 G HA3 -0.278 3.685 3.960 0.004 0.000 0.237 39 G C -0.461 174.390 174.900 -0.082 0.000 1.002 39 G CA 0.031 45.087 45.100 -0.073 0.000 0.702 39 G HN 0.280 nan 8.290 nan 0.000 0.515 40 K N -0.332 120.023 120.400 -0.074 0.000 2.203 40 K HA 0.768 5.090 4.320 0.004 0.000 0.251 40 K C 0.573 177.201 176.600 0.047 0.000 0.944 40 K CA -0.913 55.332 56.287 -0.069 0.000 0.829 40 K CB 1.883 34.288 32.500 -0.158 0.000 1.125 40 K HN 0.145 nan 8.250 nan 0.000 0.430 41 L N 1.083 122.313 121.223 0.013 0.000 2.454 41 L HA 0.340 4.682 4.340 0.004 0.000 0.256 41 L C 0.826 177.731 176.870 0.059 0.000 1.136 41 L CA -0.728 54.153 54.840 0.067 0.000 0.804 41 L CB 1.009 43.063 42.059 -0.009 0.000 1.181 41 L HN 0.772 nan 8.230 nan 0.000 0.469 42 T N -2.269 112.333 114.554 0.079 0.000 2.874 42 T HA 0.372 4.725 4.350 0.004 0.000 0.281 42 T C 1.081 175.773 174.700 -0.014 0.000 0.994 42 T CA -0.197 61.912 62.100 0.016 0.000 1.015 42 T CB 1.520 70.391 68.868 0.006 0.000 1.028 42 T HN 0.639 nan 8.240 nan 0.000 0.523 43 A N 1.272 124.079 122.820 -0.021 0.000 1.917 43 A HA -0.156 4.166 4.320 0.004 0.000 0.219 43 A C 2.535 180.063 177.584 -0.095 0.000 1.182 43 A CA 1.575 53.584 52.037 -0.047 0.000 0.633 43 A CB -0.783 18.201 19.000 -0.026 0.000 0.819 43 A HN 0.905 nan 8.150 nan 0.000 0.448 44 R N -0.651 119.797 120.500 -0.087 0.000 2.092 44 R HA -0.084 4.258 4.340 0.004 0.000 0.231 44 R C 2.101 178.336 176.300 -0.110 0.000 1.119 44 R CA 1.414 57.437 56.100 -0.129 0.000 0.970 44 R CB -0.267 29.961 30.300 -0.120 0.000 0.864 44 R HN 0.697 nan 8.270 nan 0.000 0.440 45 E N 0.284 120.446 120.200 -0.062 0.000 2.106 45 E HA -0.146 4.207 4.350 0.004 0.000 0.192 45 E C 2.070 178.630 176.600 -0.065 0.000 0.984 45 E CA 0.876 57.247 56.400 -0.049 0.000 0.806 45 E CB 0.046 29.744 29.700 -0.004 0.000 0.750 45 E HN 0.265 nan 8.360 nan 0.000 0.458 46 R N 0.512 120.969 120.500 -0.072 0.000 2.073 46 R HA -0.085 4.257 4.340 0.004 0.000 0.234 46 R C 2.476 178.716 176.300 -0.099 0.000 1.134 46 R CA 0.985 57.034 56.100 -0.085 0.000 0.952 46 R CB -0.325 29.924 30.300 -0.086 0.000 0.850 46 R HN 0.161 nan 8.270 nan 0.000 0.433 47 L N 0.198 121.346 121.223 -0.126 0.000 2.046 47 L HA -0.159 4.184 4.340 0.004 0.000 0.208 47 L C 2.674 179.542 176.870 -0.004 0.000 1.077 47 L CA 1.171 55.943 54.840 -0.113 0.000 0.747 47 L CB -0.603 41.221 42.059 -0.392 0.000 0.896 47 L HN 0.280 nan 8.230 nan 0.000 0.432 48 A N 0.057 122.841 122.820 -0.060 0.000 1.940 48 A HA -0.183 4.140 4.320 0.004 0.000 0.219 48 A C 2.223 179.795 177.584 -0.020 0.000 1.176 48 A CA 1.504 53.522 52.037 -0.031 0.000 0.631 48 A CB -0.595 18.368 19.000 -0.062 0.000 0.814 48 A HN 0.395 nan 8.150 nan 0.000 0.446 49 L N -1.384 119.809 121.223 -0.051 0.000 2.131 49 L HA -0.082 4.260 4.340 0.004 0.000 0.206 49 L C 2.519 179.329 176.870 -0.100 0.000 1.087 49 L CA 0.812 55.610 54.840 -0.070 0.000 0.767 49 L CB -0.498 41.512 42.059 -0.082 0.000 0.917 49 L HN 0.455 nan 8.230 nan 0.000 0.441 50 L N -0.314 120.826 121.223 -0.138 0.000 1.994 50 L HA -0.038 4.304 4.340 0.004 0.000 0.208 50 L C 0.680 177.302 176.870 -0.412 0.000 1.071 50 L CA 1.486 56.139 54.840 -0.313 0.000 0.745 50 L CB -0.353 41.438 42.059 -0.446 0.000 0.892 50 L HN -0.170 nan 8.230 nan 0.000 0.431 51 F N 0.526 120.445 119.950 -0.052 0.000 2.371 51 F HA 0.222 4.751 4.527 0.003 0.000 0.329 51 F C 0.686 176.468 175.800 -0.029 0.000 1.107 51 F CA -1.008 56.982 58.000 -0.017 0.000 1.137 51 F CB 0.043 39.065 39.000 0.037 0.000 1.214 51 F HN -0.063 nan 8.300 nan 0.000 0.536 52 D N 2.206 122.707 120.400 0.168 0.000 2.458 52 D HA 0.002 4.645 4.640 0.004 0.000 0.243 52 D C 0.293 176.633 176.300 0.066 0.000 1.146 52 D CA 0.686 54.732 54.000 0.076 0.000 0.877 52 D CB 0.229 41.066 40.800 0.062 0.000 1.176 52 D HN 0.473 nan 8.370 nan 0.000 0.461 53 D N 1.708 122.124 120.400 0.027 0.000 3.039 53 D HA -0.208 4.434 4.640 0.004 0.000 0.222 53 D C 1.149 177.453 176.300 0.008 0.000 1.179 53 D CA 1.280 55.285 54.000 0.008 0.000 0.880 53 D CB -1.282 39.518 40.800 0.001 0.000 1.115 53 D HN 0.834 nan 8.370 nan 0.000 0.416 54 G N -0.047 108.775 108.800 0.036 0.000 2.166 54 G HA2 -0.402 3.561 3.960 0.004 0.000 0.260 54 G HA3 -0.402 3.561 3.960 0.004 0.000 0.260 54 G C 0.230 175.139 174.900 0.016 0.000 0.986 54 G CA 0.988 46.106 45.100 0.029 0.000 0.683 54 G HN 0.489 nan 8.290 nan 0.000 0.527 55 K N -0.549 119.860 120.400 0.016 0.000 2.339 55 K HA 0.582 4.904 4.320 0.004 0.000 0.286 55 K C -0.798 175.736 176.600 -0.109 0.000 1.050 55 K CA -0.390 55.862 56.287 -0.058 0.000 0.956 55 K CB 0.785 33.237 32.500 -0.079 0.000 0.990 55 K HN 0.145 nan 8.250 nan 0.000 0.475 56 F N 2.462 122.167 119.950 -0.409 0.000 2.573 56 F HA 0.277 4.806 4.527 0.004 0.000 0.316 56 F C -1.157 174.252 175.800 -0.653 0.000 1.148 56 F CA -1.086 56.534 58.000 -0.634 0.000 0.940 56 F CB 1.374 40.048 39.000 -0.542 0.000 1.214 56 F HN 0.446 nan 8.300 nan 0.000 0.448 57 N N 4.856 122.650 118.700 -1.510 0.000 2.469 57 N HA 0.235 4.978 4.740 0.004 0.000 0.239 57 N C -1.017 173.715 175.510 -1.297 0.000 1.053 57 N CA -0.556 51.630 53.050 -1.441 0.000 0.937 57 N CB 0.817 37.908 38.487 -2.326 0.000 1.163 57 N HN 0.548 nan 8.380 nan 0.000 0.509 58 E N 1.593 121.408 120.200 -0.642 0.000 2.345 58 E HA 0.440 4.792 4.350 0.004 0.000 0.259 58 E C 0.065 176.541 176.600 -0.206 0.000 1.117 58 E CA -0.573 55.635 56.400 -0.321 0.000 0.913 58 E CB 1.316 30.959 29.700 -0.096 0.000 1.057 58 E HN 0.532 nan 8.360 nan 0.000 0.432 59 I N -2.114 118.425 120.570 -0.051 0.000 2.785 59 I HA 0.372 4.545 4.170 0.004 0.000 0.302 59 I C -0.150 175.981 176.117 0.023 0.000 1.069 59 I CA -1.311 60.009 61.300 0.033 0.000 1.045 59 I CB 1.436 39.520 38.000 0.141 0.000 1.236 59 I HN 0.554 nan 8.210 nan 0.000 0.429 60 M N 2.239 121.855 119.600 0.027 0.000 2.175 60 M HA -0.218 4.265 4.480 0.004 0.000 0.192 60 M C 1.120 177.417 176.300 -0.004 0.000 0.473 60 M CA 1.052 56.373 55.300 0.036 0.000 0.414 60 M CB -1.479 31.159 32.600 0.062 0.000 1.069 60 M HN 1.022 nan 8.290 nan 0.000 0.933 61 T N -1.974 112.510 114.554 -0.118 0.000 2.995 61 T HA -0.033 4.320 4.350 0.004 0.000 0.269 61 T C 0.837 175.372 174.700 -0.274 0.000 1.091 61 T CA 1.377 63.325 62.100 -0.255 0.000 1.128 61 T CB -0.020 68.562 68.868 -0.478 0.000 0.891 61 T HN 0.540 nan 8.240 nan 0.000 0.492 62 F N 1.608 121.551 119.950 -0.013 0.000 2.704 62 F HA 0.619 5.149 4.527 0.004 0.000 0.304 62 F C 1.467 177.356 175.800 0.148 0.000 1.094 62 F CA -1.295 56.702 58.000 -0.005 0.000 1.275 62 F CB -0.558 38.341 39.000 -0.169 0.000 1.073 62 F HN 0.178 nan 8.300 nan 0.000 0.586 63 A N 1.212 124.184 122.820 0.254 0.000 2.584 63 A HA 0.354 4.677 4.320 0.004 0.000 0.239 63 A C 0.731 178.437 177.584 0.203 0.000 1.043 63 A CA 0.845 52.999 52.037 0.195 0.000 0.756 63 A CB -0.532 18.544 19.000 0.126 0.000 0.963 63 A HN 0.330 nan 8.150 nan 0.000 0.511 64 T N -0.308 114.345 114.554 0.164 0.000 2.907 64 T HA 0.625 4.977 4.350 0.004 0.000 0.290 64 T C 0.213 174.962 174.700 0.082 0.000 1.066 64 T CA -0.032 62.143 62.100 0.124 0.000 1.012 64 T CB 1.244 70.159 68.868 0.078 0.000 1.184 64 T HN 0.903 nan 8.240 nan 0.000 0.522 65 T N 0.396 114.990 114.554 0.067 0.000 2.932 65 T HA 0.162 4.514 4.350 0.004 0.000 0.312 65 T C 1.042 175.760 174.700 0.030 0.000 1.071 65 T CA -0.470 61.660 62.100 0.050 0.000 1.128 65 T CB 0.137 69.035 68.868 0.049 0.000 0.984 65 T HN 0.579 nan 8.240 nan 0.000 0.549 66 R N 2.448 122.964 120.500 0.027 0.000 2.312 66 R HA 0.293 4.636 4.340 0.004 0.000 0.205 66 R C 1.013 177.322 176.300 0.015 0.000 0.904 66 R CA 0.041 56.152 56.100 0.018 0.000 1.052 66 R CB -0.734 29.577 30.300 0.019 0.000 1.014 66 R HN 0.675 nan 8.270 nan 0.000 0.503 67 A N 0.900 123.733 122.820 0.022 0.000 2.498 67 A HA 0.132 4.455 4.320 0.004 0.000 0.239 67 A C 1.148 178.745 177.584 0.022 0.000 1.068 67 A CA 0.539 52.594 52.037 0.030 0.000 0.766 67 A CB 0.421 19.450 19.000 0.048 0.000 1.003 67 A HN 0.178 nan 8.150 nan 0.000 0.497 68 T N 0.787 115.353 114.554 0.021 0.000 2.975 68 T HA 0.177 4.530 4.350 0.004 0.000 0.257 68 T C 0.448 175.148 174.700 -0.001 0.000 1.003 68 T CA 0.349 62.450 62.100 0.002 0.000 0.932 68 T CB -0.235 68.625 68.868 -0.013 0.000 1.087 68 T HN 0.758 nan 8.240 nan 0.000 0.512 69 E N 0.298 120.517 120.200 0.033 0.000 2.343 69 E HA 0.416 4.769 4.350 0.004 0.000 0.269 69 E C -0.488 176.205 176.600 0.154 0.000 1.047 69 E CA -0.549 55.851 56.400 -0.001 0.000 0.874 69 E CB 0.322 30.046 29.700 0.040 0.000 1.033 69 E HN 0.360 nan 8.360 nan 0.000 0.409 70 F N 1.349 121.298 119.950 -0.002 0.000 3.093 70 F HA -0.276 4.253 4.527 0.004 0.000 0.287 70 F C 1.160 176.958 175.800 -0.002 0.000 0.882 70 F CA 0.813 58.814 58.000 0.001 0.000 1.063 70 F CB -1.850 37.154 39.000 0.006 0.000 1.097 70 F HN 0.843 nan 8.300 nan 0.000 0.604 71 G N -1.740 107.113 108.800 0.089 0.000 2.258 71 G HA2 -0.345 3.618 3.960 0.004 0.000 0.233 71 G HA3 -0.345 3.618 3.960 0.004 0.000 0.233 71 G C 0.663 175.580 174.900 0.029 0.000 1.006 71 G CA 0.011 45.142 45.100 0.052 0.000 0.620 71 G HN 0.355 nan 8.290 nan 0.000 0.511 72 L N 2.311 123.569 121.223 0.058 0.000 2.349 72 L HA 0.099 4.441 4.340 0.004 0.000 0.220 72 L C 2.424 179.285 176.870 -0.014 0.000 1.130 72 L CA 2.599 57.455 54.840 0.027 0.000 0.791 72 L CB -0.689 41.406 42.059 0.060 0.000 0.918 72 L HN 0.720 nan 8.230 nan 0.000 0.444 73 D N -1.658 118.733 120.400 -0.015 0.000 2.219 73 D HA -0.167 4.475 4.640 0.004 0.000 0.205 73 D C 1.878 178.144 176.300 -0.057 0.000 0.970 73 D CA 1.227 55.208 54.000 -0.033 0.000 0.851 73 D CB 0.046 40.827 40.800 -0.032 0.000 0.943 73 D HN 0.267 nan 8.370 nan 0.000 0.488 74 K N -1.270 119.090 120.400 -0.067 0.000 2.325 74 K HA 0.096 4.418 4.320 0.004 0.000 0.203 74 K C 0.417 176.928 176.600 -0.147 0.000 1.128 74 K CA -0.128 56.103 56.287 -0.092 0.000 0.931 74 K CB 0.340 32.797 32.500 -0.070 0.000 1.125 74 K HN -0.051 nan 8.250 nan 0.000 0.487 75 Q N 2.264 121.975 119.800 -0.148 0.000 2.323 75 Q HA 0.143 4.485 4.340 0.004 0.000 0.257 75 Q C -1.190 174.583 176.000 -0.378 0.000 1.022 75 Q CA 0.335 55.979 55.803 -0.264 0.000 0.919 75 Q CB 0.519 29.166 28.738 -0.151 0.000 1.220 75 Q HN 0.025 nan 8.270 nan 0.000 0.427 76 R N 3.031 123.176 120.500 -0.592 0.000 2.744 76 R HA 0.548 4.891 4.340 0.004 0.000 0.279 76 R C -1.167 174.620 176.300 -0.855 0.000 0.977 76 R CA -0.742 55.033 56.100 -0.541 0.000 0.906 76 R CB 1.546 31.668 30.300 -0.296 0.000 1.197 76 R HN 0.438 nan 8.270 nan 0.000 0.463 77 F N 1.507 121.401 119.950 -0.093 0.000 2.477 77 F HA 0.343 4.872 4.527 0.003 0.000 0.335 77 F C -0.309 175.503 175.800 0.020 0.000 1.130 77 F CA -0.956 57.002 58.000 -0.071 0.000 0.948 77 F CB 0.899 39.898 39.000 -0.002 0.000 1.154 77 F HN 0.315 nan 8.300 nan 0.000 0.439 78 Y N 1.800 122.237 120.300 0.227 0.000 2.810 78 Y HA 0.303 4.855 4.550 0.003 0.000 0.332 78 Y C 1.419 177.437 175.900 0.197 0.000 1.243 78 Y CA 1.064 59.300 58.100 0.227 0.000 1.537 78 Y CB -0.032 38.615 38.460 0.311 0.000 1.265 78 Y HN 0.878 nan 8.280 nan 0.000 0.572 79 G N 2.037 111.032 108.800 0.325 0.000 2.241 79 G HA2 -0.359 3.603 3.960 0.004 0.000 0.244 79 G HA3 -0.359 3.603 3.960 0.004 0.000 0.244 79 G C 0.562 175.549 174.900 0.145 0.000 0.998 79 G CA 0.313 45.521 45.100 0.180 0.000 0.621 79 G HN 0.795 nan 8.290 nan 0.000 0.519 80 D N -1.227 119.292 120.400 0.198 0.000 2.811 80 D HA 0.109 4.752 4.640 0.004 0.000 0.231 80 D C 1.906 178.326 176.300 0.201 0.000 1.157 80 D CA 3.310 57.428 54.000 0.196 0.000 0.716 80 D CB -1.266 39.636 40.800 0.170 0.000 1.077 80 D HN 2.200 nan 8.370 nan 0.000 0.428 81 G N -2.724 106.161 108.800 0.142 0.000 2.176 81 G HA2 -0.098 3.864 3.960 0.004 0.000 0.232 81 G HA3 -0.098 3.864 3.960 0.004 0.000 0.232 81 G C 0.200 175.105 174.900 0.009 0.000 0.986 81 G CA 0.311 45.497 45.100 0.143 0.000 0.643 81 G HN 1.273 nan 8.290 nan 0.000 0.522 82 V N 0.290 120.105 119.914 -0.165 0.000 2.851 82 V HA 0.691 4.813 4.120 0.004 0.000 0.307 82 V C -0.704 175.349 176.094 -0.067 0.000 1.129 82 V CA -0.598 61.565 62.300 -0.228 0.000 0.932 82 V CB 2.314 33.719 31.823 -0.697 0.000 1.024 82 V HN 0.581 nan 8.190 nan 0.000 0.426 83 V N 5.979 125.898 119.914 0.008 0.000 2.350 83 V HA 0.658 4.780 4.120 0.004 0.000 0.276 83 V C 0.342 176.532 176.094 0.161 0.000 1.028 83 V CA 0.108 62.443 62.300 0.058 0.000 0.860 83 V CB 1.546 33.360 31.823 -0.014 0.000 0.990 83 V HN 1.062 nan 8.190 nan 0.000 0.453 84 T N 1.584 116.283 114.554 0.241 0.000 2.908 84 T HA 0.977 5.330 4.350 0.004 0.000 0.290 84 T C 0.017 174.921 174.700 0.339 0.000 1.034 84 T CA -0.043 62.266 62.100 0.349 0.000 1.010 84 T CB 2.296 71.312 68.868 0.245 0.000 1.068 84 T HN 1.283 nan 8.240 nan 0.000 0.481 85 G N 0.278 109.243 108.800 0.274 0.000 2.398 85 G HA2 0.434 4.397 3.960 0.004 0.000 0.251 85 G HA3 0.434 4.397 3.960 0.004 0.000 0.251 85 G C -2.216 172.284 174.900 -0.667 0.000 1.277 85 G CA -0.314 44.590 45.100 -0.326 0.000 0.927 85 G HN 1.370 nan 8.290 nan 0.000 0.477 86 W N -0.502 119.867 121.300 -1.553 0.000 3.047 86 W HA 0.893 5.558 4.660 0.009 0.000 0.341 86 W C 0.066 175.834 176.519 -1.251 0.000 1.225 86 W CA -0.601 55.897 57.345 -1.412 0.000 1.150 86 W CB 1.278 29.607 29.460 -1.886 0.000 1.470 86 W HN 1.651 nan 8.180 nan 0.000 0.578 87 G N 0.565 109.003 108.800 -0.602 0.000 2.634 87 G HA2 0.535 4.498 3.960 0.004 0.000 0.309 87 G HA3 0.535 4.498 3.960 0.004 0.000 0.309 87 G C -1.972 173.093 174.900 0.275 0.000 1.299 87 G CA -1.367 43.479 45.100 -0.424 0.000 0.798 87 G HN 0.483 nan 8.290 nan 0.000 0.490 88 K N -0.200 120.426 120.400 0.377 0.000 2.270 88 K HA 0.636 4.959 4.320 0.004 0.000 0.255 88 K C -1.248 175.516 176.600 0.274 0.000 0.936 88 K CA -0.676 55.787 56.287 0.292 0.000 0.809 88 K CB 2.713 35.304 32.500 0.152 0.000 1.131 88 K HN 0.193 nan 8.250 nan 0.000 0.427 89 V N 3.471 123.451 119.914 0.111 0.000 2.350 89 V HA 0.087 4.210 4.120 0.004 0.000 0.285 89 V C -0.336 175.739 176.094 -0.031 0.000 1.014 89 V CA -0.643 61.625 62.300 -0.054 0.000 0.831 89 V CB 1.149 32.864 31.823 -0.179 0.000 1.000 89 V HN 0.888 nan 8.190 nan 0.000 0.433 90 D N 4.540 124.918 120.400 -0.035 0.000 2.708 90 D HA -0.208 4.435 4.640 0.004 0.000 0.236 90 D C 1.357 177.652 176.300 -0.008 0.000 1.146 90 D CA 1.505 55.484 54.000 -0.034 0.000 0.662 90 D CB -0.885 39.877 40.800 -0.062 0.000 1.059 90 D HN 1.367 nan 8.370 nan 0.000 0.428 91 G N -0.293 108.518 108.800 0.018 0.000 2.184 91 G HA2 -0.385 3.577 3.960 0.004 0.000 0.264 91 G HA3 -0.385 3.577 3.960 0.004 0.000 0.264 91 G C 0.379 175.306 174.900 0.045 0.000 0.975 91 G CA 0.686 45.805 45.100 0.031 0.000 0.642 91 G HN 0.526 nan 8.290 nan 0.000 0.536 92 R N 0.544 121.072 120.500 0.047 0.000 2.407 92 R HA 0.534 4.877 4.340 0.004 0.000 0.303 92 R C -0.264 176.103 176.300 0.111 0.000 0.981 92 R CA -0.374 55.763 56.100 0.061 0.000 0.905 92 R CB 1.057 31.377 30.300 0.034 0.000 1.099 92 R HN 0.114 nan 8.270 nan 0.000 0.459 93 T N 2.641 117.269 114.554 0.124 0.000 2.799 93 T HA 0.240 4.593 4.350 0.004 0.000 0.296 93 T C -0.258 174.576 174.700 0.223 0.000 0.947 93 T CA -0.269 61.938 62.100 0.177 0.000 1.141 93 T CB 0.607 69.554 68.868 0.131 0.000 0.891 93 T HN 0.404 nan 8.240 nan 0.000 0.533 94 V N 3.842 123.945 119.914 0.314 0.000 2.808 94 V HA 0.725 4.847 4.120 0.004 0.000 0.308 94 V C -1.299 175.074 176.094 0.465 0.000 1.099 94 V CA -1.171 61.350 62.300 0.369 0.000 0.920 94 V CB 1.459 33.432 31.823 0.249 0.000 1.014 94 V HN 0.744 nan 8.190 nan 0.000 0.425 95 F N 3.965 124.070 119.950 0.259 0.000 2.370 95 F HA 0.924 5.461 4.527 0.017 0.000 0.319 95 F C 0.794 176.787 175.800 0.321 0.000 1.129 95 F CA 0.702 58.864 58.000 0.269 0.000 1.109 95 F CB 1.975 41.042 39.000 0.113 0.000 1.262 95 F HN 1.046 nan 8.300 nan 0.000 0.534 96 A N 1.560 124.712 122.820 0.553 0.000 2.601 96 A HA 0.652 4.975 4.320 0.004 0.000 0.291 96 A C -2.187 175.659 177.584 0.437 0.000 1.075 96 A CA -0.681 51.608 52.037 0.419 0.000 0.671 96 A CB 1.047 20.328 19.000 0.467 0.000 1.277 96 A HN 0.795 nan 8.150 nan 0.000 0.417 97 Y N -1.362 119.063 120.300 0.208 0.000 2.492 97 Y HA 0.867 5.420 4.550 0.005 0.000 0.346 97 Y C -0.404 175.535 175.900 0.066 0.000 0.997 97 Y CA -0.902 57.284 58.100 0.142 0.000 1.025 97 Y CB 1.809 40.360 38.460 0.153 0.000 1.263 97 Y HN 1.406 nan 8.280 nan 0.000 0.454 98 A N 3.798 126.697 122.820 0.130 0.000 2.357 98 A HA 0.479 4.801 4.320 0.004 0.000 0.295 98 A C -1.185 176.463 177.584 0.108 0.000 1.121 98 A CA -0.912 51.144 52.037 0.031 0.000 0.742 98 A CB 1.039 19.986 19.000 -0.088 0.000 1.181 98 A HN 0.856 nan 8.150 nan 0.000 0.454 99 Q N 1.164 121.071 119.800 0.179 0.000 2.327 99 Q HA 0.253 4.596 4.340 0.004 0.000 0.254 99 Q C -0.888 175.186 176.000 0.123 0.000 0.952 99 Q CA -0.251 55.664 55.803 0.186 0.000 0.884 99 Q CB 1.476 30.404 28.738 0.318 0.000 1.224 99 Q HN 0.663 nan 8.270 nan 0.000 0.422 100 D N 1.966 122.427 120.400 0.101 0.000 2.427 100 D HA 0.047 4.690 4.640 0.004 0.000 0.226 100 D C -0.217 176.129 176.300 0.078 0.000 1.076 100 D CA -0.427 53.615 54.000 0.069 0.000 0.849 100 D CB 0.469 41.283 40.800 0.024 0.000 1.052 100 D HN 0.503 nan 8.370 nan 0.000 0.515 101 F N 2.856 122.783 119.950 -0.039 0.000 2.250 101 F HA -0.199 4.330 4.527 0.004 0.000 0.301 101 F C 2.373 178.130 175.800 -0.073 0.000 1.077 101 F CA 1.887 59.853 58.000 -0.057 0.000 1.348 101 F CB -0.014 38.931 39.000 -0.092 0.000 1.040 101 F HN 0.435 nan 8.300 nan 0.000 0.509 102 T N -2.285 112.266 114.554 -0.004 0.000 3.051 102 T HA -0.023 4.329 4.350 0.004 0.000 0.269 102 T C 0.704 175.207 174.700 -0.327 0.000 1.127 102 T CA 0.691 62.725 62.100 -0.111 0.000 1.107 102 T CB -0.914 67.913 68.868 -0.068 0.000 0.898 102 T HN -0.066 nan 8.240 nan 0.000 0.517 103 V N 3.001 122.712 119.914 -0.338 0.000 2.277 103 V HA 0.378 4.501 4.120 0.004 0.000 0.269 103 V C 0.405 176.312 176.094 -0.313 0.000 1.036 103 V CA -0.869 61.151 62.300 -0.467 0.000 0.821 103 V CB 0.053 31.711 31.823 -0.276 0.000 1.052 103 V HN 0.582 nan 8.190 nan 0.000 0.462 104 L N 4.664 125.698 121.223 -0.315 0.000 3.677 104 L HA -0.238 4.105 4.340 0.004 0.000 0.464 104 L C 1.411 178.094 176.870 -0.311 0.000 1.278 104 L CA 0.584 55.300 54.840 -0.206 0.000 0.806 104 L CB -1.529 40.489 42.059 -0.067 0.000 1.610 104 L HN 0.986 nan 8.230 nan 0.000 0.867 105 G N -0.605 107.841 108.800 -0.590 0.000 2.283 105 G HA2 -0.021 3.941 3.960 0.004 0.000 0.280 105 G HA3 -0.021 3.941 3.960 0.004 0.000 0.280 105 G C 1.204 175.763 174.900 -0.569 0.000 1.029 105 G CA 0.759 45.256 45.100 -1.005 0.000 0.840 105 G HN 1.936 nan 8.290 nan 0.000 0.505 106 G N -1.344 107.259 108.800 -0.328 0.000 2.180 106 G HA2 -0.012 3.950 3.960 0.004 0.000 0.263 106 G HA3 -0.012 3.950 3.960 0.004 0.000 0.263 106 G C 0.984 175.859 174.900 -0.040 0.000 0.989 106 G CA 1.467 46.552 45.100 -0.024 0.000 0.692 106 G HN 2.453 nan 8.290 nan 0.000 0.526 107 S N -0.992 114.630 115.700 -0.131 0.000 2.558 107 S HA 0.286 4.758 4.470 0.004 0.000 0.287 107 S C 0.567 174.943 174.600 -0.372 0.000 1.321 107 S CA 0.006 58.109 58.200 -0.161 0.000 1.048 107 S CB 1.565 64.690 63.200 -0.124 0.000 0.844 107 S HN 1.247 nan 8.310 nan 0.000 0.512 108 L N 3.889 124.844 121.223 -0.447 0.000 2.448 108 L HA 0.415 4.757 4.340 0.004 0.000 0.278 108 L C 0.917 177.478 176.870 -0.516 0.000 1.201 108 L CA 0.253 54.617 54.840 -0.793 0.000 1.036 108 L CB -0.873 40.645 42.059 -0.903 0.000 1.325 108 L HN 0.940 nan 8.230 nan 0.000 0.441 109 G N 1.975 110.549 108.800 -0.376 0.000 2.634 109 G HA2 0.019 3.982 3.960 0.004 0.000 0.255 109 G HA3 0.019 3.982 3.960 0.004 0.000 0.255 109 G C 0.522 175.351 174.900 -0.118 0.000 1.205 109 G CA -0.076 44.938 45.100 -0.143 0.000 0.884 109 G HN 0.719 nan 8.290 nan 0.000 0.549 110 E N -0.686 119.475 120.200 -0.066 0.000 2.077 110 E HA -0.147 4.206 4.350 0.004 0.000 0.193 110 E C 2.311 178.904 176.600 -0.011 0.000 0.989 110 E CA 1.666 58.033 56.400 -0.054 0.000 0.800 110 E CB -0.078 29.605 29.700 -0.028 0.000 0.746 110 E HN 0.480 nan 8.360 nan 0.000 0.452 111 T N 0.293 114.865 114.554 0.031 0.000 2.812 111 T HA -0.158 4.195 4.350 0.004 0.000 0.264 111 T C 1.601 176.355 174.700 0.089 0.000 1.042 111 T CA 1.146 63.281 62.100 0.057 0.000 1.140 111 T CB -0.413 68.499 68.868 0.072 0.000 0.870 111 T HN 0.332 nan 8.240 nan 0.000 0.445 112 H N 1.730 120.786 119.070 -0.023 0.000 2.387 112 H HA -0.003 4.554 4.556 0.003 0.000 0.299 112 H C 2.199 177.479 175.328 -0.080 0.000 1.099 112 H CA 1.812 57.841 56.048 -0.032 0.000 1.315 112 H CB -0.404 29.331 29.762 -0.046 0.000 1.380 112 H HN 0.352 nan 8.280 nan 0.000 0.513 113 A N 1.054 123.950 122.820 0.126 0.000 1.897 113 A HA -0.135 4.187 4.320 0.004 0.000 0.215 113 A C 2.311 179.887 177.584 -0.014 0.000 1.181 113 A CA 1.175 53.207 52.037 -0.008 0.000 0.620 113 A CB -0.285 18.613 19.000 -0.171 0.000 0.821 113 A HN 0.473 nan 8.150 nan 0.000 0.443 114 N N 0.244 118.944 118.700 -0.000 0.000 2.364 114 N HA -0.115 4.628 4.740 0.004 0.000 0.183 114 N C 1.499 177.030 175.510 0.034 0.000 1.022 114 N CA 1.220 54.276 53.050 0.011 0.000 0.883 114 N CB -0.248 38.249 38.487 0.017 0.000 0.965 114 N HN 0.574 nan 8.380 nan 0.000 0.438 115 K N 0.647 121.067 120.400 0.034 0.000 2.031 115 K HA 0.074 4.396 4.320 0.004 0.000 0.205 115 K C 2.058 178.696 176.600 0.064 0.000 1.049 115 K CA 0.682 56.997 56.287 0.046 0.000 0.939 115 K CB -0.035 32.475 32.500 0.017 0.000 0.717 115 K HN 0.121 nan 8.250 nan 0.000 0.438 116 I N 0.839 121.418 120.570 0.014 0.000 2.286 116 I HA -0.259 3.913 4.170 0.004 0.000 0.248 116 I C 2.188 178.400 176.117 0.159 0.000 1.115 116 I CA 0.963 62.272 61.300 0.016 0.000 1.392 116 I CB -0.230 37.643 38.000 -0.212 0.000 1.065 116 I HN -0.064 nan 8.210 nan 0.000 0.418 117 V N 0.844 120.812 119.914 0.091 0.000 2.407 117 V HA -0.270 3.852 4.120 0.004 0.000 0.248 117 V C 2.632 178.803 176.094 0.129 0.000 1.055 117 V CA 1.862 64.225 62.300 0.104 0.000 1.049 117 V CB -0.695 31.145 31.823 0.028 0.000 0.662 117 V HN 0.376 nan 8.190 nan 0.000 0.455 118 R N 0.977 121.539 120.500 0.104 0.000 2.075 118 R HA -0.068 4.274 4.340 0.004 0.000 0.232 118 R C 2.185 178.549 176.300 0.106 0.000 1.126 118 R CA 1.839 57.995 56.100 0.093 0.000 0.963 118 R CB -0.922 29.435 30.300 0.095 0.000 0.858 118 R HN 0.430 nan 8.270 nan 0.000 0.435 119 A N -0.645 122.273 122.820 0.165 0.000 1.908 119 A HA -0.191 4.132 4.320 0.004 0.000 0.218 119 A C 2.096 179.648 177.584 -0.053 0.000 1.181 119 A CA 1.583 53.736 52.037 0.192 0.000 0.627 119 A CB -0.952 18.231 19.000 0.306 0.000 0.818 119 A HN 0.502 nan 8.150 nan 0.000 0.445 120 Y N 0.226 120.535 120.300 0.014 0.000 2.293 120 Y HA -0.145 4.404 4.550 -0.002 0.000 0.291 120 Y C 2.501 178.339 175.900 -0.102 0.000 1.137 120 Y CA 1.808 59.892 58.100 -0.027 0.000 1.202 120 Y CB -0.138 38.344 38.460 0.037 0.000 0.990 120 Y HN 0.469 nan 8.280 nan 0.000 0.537 121 E N -0.228 120.007 120.200 0.058 0.000 2.072 121 E HA -0.187 4.165 4.350 0.004 0.000 0.191 121 E C 2.145 178.666 176.600 -0.131 0.000 0.985 121 E CA 1.179 57.572 56.400 -0.012 0.000 0.801 121 E CB -0.278 29.426 29.700 0.006 0.000 0.750 121 E HN 0.423 nan 8.360 nan 0.000 0.452 122 L N 0.689 121.771 121.223 -0.235 0.000 1.976 122 L HA -0.186 4.156 4.340 0.004 0.000 0.209 122 L C 2.660 179.130 176.870 -0.667 0.000 1.071 122 L CA 1.110 55.712 54.840 -0.397 0.000 0.746 122 L CB -0.544 41.296 42.059 -0.364 0.000 0.890 122 L HN 0.150 nan 8.230 nan 0.000 0.432 123 A N -0.295 121.860 122.820 -1.109 0.000 1.948 123 A HA -0.256 4.067 4.320 0.004 0.000 0.220 123 A C 2.187 179.576 177.584 -0.325 0.000 1.177 123 A CA 1.830 53.333 52.037 -0.891 0.000 0.636 123 A CB -0.731 17.840 19.000 -0.716 0.000 0.815 123 A HN 0.327 nan 8.150 nan 0.000 0.449 124 L N -0.570 120.531 121.223 -0.203 0.000 2.141 124 L HA -0.073 4.269 4.340 0.004 0.000 0.209 124 L C 2.239 179.067 176.870 -0.070 0.000 1.094 124 L CA 1.953 56.756 54.840 -0.061 0.000 0.763 124 L CB -0.358 41.706 42.059 0.008 0.000 0.908 124 L HN 0.341 nan 8.230 nan 0.000 0.437 125 K N -1.237 119.095 120.400 -0.114 0.000 2.103 125 K HA -0.024 4.298 4.320 0.004 0.000 0.204 125 K C 1.621 178.173 176.600 -0.081 0.000 1.052 125 K CA 1.463 57.699 56.287 -0.086 0.000 0.945 125 K CB -0.036 32.408 32.500 -0.092 0.000 0.722 125 K HN 0.388 nan 8.250 nan 0.000 0.443 126 V N -2.656 117.190 119.914 -0.113 0.000 3.647 126 V HA 0.344 4.466 4.120 0.004 0.000 0.279 126 V C 0.653 176.728 176.094 -0.031 0.000 1.314 126 V CA 0.186 62.443 62.300 -0.071 0.000 1.125 126 V CB -0.323 31.454 31.823 -0.076 0.000 0.907 126 V HN 0.333 nan 8.190 nan 0.000 0.434 127 G N 0.356 109.139 108.800 -0.029 0.000 2.324 127 G HA2 0.133 4.096 3.960 0.004 0.000 0.292 127 G HA3 0.133 4.096 3.960 0.004 0.000 0.292 127 G C 0.039 174.966 174.900 0.045 0.000 1.079 127 G CA 0.374 45.485 45.100 0.018 0.000 1.026 127 G HN 1.776 nan 8.290 nan 0.000 0.506 128 A N 0.356 123.200 122.820 0.040 0.000 2.401 128 A HA 0.979 5.302 4.320 0.004 0.000 0.310 128 A C -2.202 175.446 177.584 0.106 0.000 1.075 128 A CA -1.719 50.384 52.037 0.110 0.000 0.746 128 A CB 2.017 21.158 19.000 0.234 0.000 1.277 128 A HN 0.165 nan 8.150 nan 0.000 0.425 129 P HA 0.334 nan 4.420 nan 0.000 0.271 129 P C -0.819 176.554 177.300 0.122 0.000 1.233 129 P CA -0.156 63.002 63.100 0.096 0.000 0.789 129 P CB 0.642 32.380 31.700 0.064 0.000 0.951 130 V N 1.766 121.725 119.914 0.074 0.000 2.531 130 V HA 0.281 4.404 4.120 0.004 0.000 0.301 130 V C -0.269 175.868 176.094 0.073 0.000 1.034 130 V CA -0.582 61.737 62.300 0.032 0.000 0.865 130 V CB 2.180 33.813 31.823 -0.317 0.000 0.995 130 V HN 0.169 nan 8.190 nan 0.000 0.424 131 V N 3.800 123.762 119.914 0.080 0.000 2.357 131 V HA 0.642 4.765 4.120 0.004 0.000 0.284 131 V C 0.700 176.692 176.094 -0.170 0.000 1.018 131 V CA -0.334 61.963 62.300 -0.005 0.000 0.841 131 V CB 1.728 33.532 31.823 -0.032 0.000 0.991 131 V HN 0.958 nan 8.190 nan 0.000 0.437 132 G N 5.453 114.082 108.800 -0.284 0.000 2.356 132 G HA2 0.596 4.558 3.960 0.004 0.000 0.312 132 G HA3 0.596 4.558 3.960 0.004 0.000 0.312 132 G C -0.360 174.197 174.900 -0.571 0.000 1.096 132 G CA -0.428 44.090 45.100 -0.969 0.000 0.950 132 G HN 0.700 nan 8.290 nan 0.000 0.428 133 I N 2.793 123.032 120.570 -0.553 0.000 2.276 133 I HA 0.082 4.254 4.170 0.004 0.000 0.290 133 I C -0.301 175.761 176.117 -0.092 0.000 1.109 133 I CA -0.743 60.425 61.300 -0.221 0.000 1.229 133 I CB 0.198 38.101 38.000 -0.162 0.000 1.452 133 I HN 0.276 nan 8.210 nan 0.000 0.497 134 N N 4.508 123.207 118.700 -0.001 0.000 2.520 134 N HA 0.213 4.956 4.740 0.004 0.000 0.273 134 N C -0.295 175.259 175.510 0.073 0.000 1.155 134 N CA 0.176 53.303 53.050 0.129 0.000 0.967 134 N CB 0.635 39.219 38.487 0.162 0.000 1.092 134 N HN 0.400 nan 8.380 nan 0.000 0.457 135 D N 0.110 120.582 120.400 0.120 0.000 3.036 135 D HA 0.113 4.755 4.640 0.004 0.000 0.244 135 D C -1.583 174.835 176.300 0.197 0.000 1.337 135 D CA -0.103 53.945 54.000 0.080 0.000 0.829 135 D CB 0.059 40.891 40.800 0.053 0.000 1.478 135 D HN 0.311 nan 8.370 nan 0.000 0.570 136 S N -0.435 115.363 115.700 0.164 0.000 2.549 136 S HA 0.667 5.140 4.470 0.004 0.000 0.280 136 S C 1.061 175.732 174.600 0.119 0.000 1.109 136 S CA -0.085 58.216 58.200 0.169 0.000 0.905 136 S CB 1.526 64.817 63.200 0.151 0.000 1.081 136 S HN 0.187 nan 8.310 nan 0.000 0.477 137 G N 1.392 110.261 108.800 0.115 0.000 2.777 137 G HA2 0.508 4.470 3.960 0.004 0.000 0.211 137 G HA3 0.508 4.470 3.960 0.004 0.000 0.211 137 G C 0.872 175.805 174.900 0.054 0.000 1.149 137 G CA 0.432 45.580 45.100 0.079 0.000 0.785 137 G HN 1.567 nan 8.290 nan 0.000 0.536 138 G N -0.919 107.930 108.800 0.083 0.000 2.236 138 G HA2 0.460 4.422 3.960 0.004 0.000 0.231 138 G HA3 0.460 4.422 3.960 0.004 0.000 0.231 138 G C -0.067 174.944 174.900 0.184 0.000 1.334 138 G CA -0.192 44.993 45.100 0.142 0.000 1.137 138 G HN 1.106 nan 8.290 nan 0.000 0.482 139 A N -0.113 122.850 122.820 0.238 0.000 2.466 139 A HA 0.606 4.929 4.320 0.004 0.000 0.238 139 A C 0.882 178.483 177.584 0.028 0.000 1.074 139 A CA 0.954 53.112 52.037 0.202 0.000 0.774 139 A CB 0.180 19.314 19.000 0.223 0.000 1.015 139 A HN 1.083 nan 8.150 nan 0.000 0.498 140 R N 2.724 123.199 120.500 -0.042 0.000 2.308 140 R HA 0.217 4.559 4.340 0.004 0.000 0.325 140 R C 0.563 176.823 176.300 -0.066 0.000 1.161 140 R CA -0.689 55.369 56.100 -0.070 0.000 1.022 140 R CB -0.148 30.097 30.300 -0.092 0.000 1.091 140 R HN 0.712 nan 8.270 nan 0.000 0.497 141 I N 3.211 123.730 120.570 -0.085 0.000 2.145 141 I HA -0.344 3.829 4.170 0.004 0.000 0.244 141 I C 1.732 177.715 176.117 -0.223 0.000 1.075 141 I CA 1.506 62.723 61.300 -0.138 0.000 1.332 141 I CB -1.007 36.889 38.000 -0.175 0.000 1.033 141 I HN 0.651 nan 8.210 nan 0.000 0.410 142 Q N 0.726 120.380 119.800 -0.243 0.000 2.197 142 Q HA -0.195 4.147 4.340 0.004 0.000 0.207 142 Q C 1.699 177.699 176.000 0.000 0.000 0.984 142 Q CA 1.368 57.038 55.803 -0.223 0.000 0.869 142 Q CB -0.324 28.389 28.738 -0.042 0.000 0.906 142 Q HN 0.581 nan 8.270 nan 0.000 0.426 143 E N -0.361 119.834 120.200 -0.009 0.000 2.403 143 E HA 0.182 4.534 4.350 0.004 0.000 0.188 143 E C 0.836 177.452 176.600 0.027 0.000 1.056 143 E CA 0.023 56.440 56.400 0.028 0.000 0.892 143 E CB 0.059 29.761 29.700 0.002 0.000 1.049 143 E HN 0.395 nan 8.360 nan 0.000 0.465 144 G N 2.007 110.818 108.800 0.018 0.000 2.632 144 G HA2 -0.473 3.490 3.960 0.004 0.000 0.322 144 G HA3 -0.473 3.490 3.960 0.004 0.000 0.322 144 G C 1.131 176.047 174.900 0.027 0.000 1.326 144 G CA 0.561 45.679 45.100 0.029 0.000 0.986 144 G HN 0.420 nan 8.290 nan 0.000 0.541 145 A N -1.477 121.364 122.820 0.034 0.000 2.070 145 A HA 0.205 4.527 4.320 0.004 0.000 0.220 145 A C 2.484 180.079 177.584 0.018 0.000 1.159 145 A CA 2.107 54.162 52.037 0.031 0.000 0.656 145 A CB -0.242 18.777 19.000 0.031 0.000 0.800 145 A HN 0.663 nan 8.150 nan 0.000 0.453 146 L N -0.480 120.749 121.223 0.010 0.000 2.291 146 L HA -0.063 4.280 4.340 0.004 0.000 0.214 146 L C 2.641 179.489 176.870 -0.037 0.000 1.120 146 L CA 1.924 56.759 54.840 -0.008 0.000 0.799 146 L CB -1.169 40.888 42.059 -0.003 0.000 0.925 146 L HN 0.532 nan 8.230 nan 0.000 0.446 147 S N -0.455 115.224 115.700 -0.035 0.000 2.406 147 S HA -0.048 4.424 4.470 0.004 0.000 0.228 147 S C 2.009 176.570 174.600 -0.065 0.000 1.020 147 S CA 0.585 58.733 58.200 -0.087 0.000 0.965 147 S CB 0.175 63.338 63.200 -0.061 0.000 0.798 147 S HN 0.364 nan 8.310 nan 0.000 0.488 148 L N 0.827 122.073 121.223 0.039 0.000 2.109 148 L HA 0.041 4.384 4.340 0.004 0.000 0.207 148 L C 2.670 179.555 176.870 0.025 0.000 1.086 148 L CA 1.361 56.273 54.840 0.120 0.000 0.760 148 L CB -0.596 41.528 42.059 0.108 0.000 0.910 148 L HN 0.307 nan 8.230 nan 0.000 0.437 149 E N 0.869 121.060 120.200 -0.015 0.000 2.118 149 E HA -0.180 4.172 4.350 0.004 0.000 0.195 149 E C 2.112 178.652 176.600 -0.099 0.000 0.992 149 E CA 1.489 57.865 56.400 -0.040 0.000 0.804 149 E CB -0.311 29.372 29.700 -0.028 0.000 0.741 149 E HN 0.361 nan 8.360 nan 0.000 0.458 150 G N -0.904 107.809 108.800 -0.145 0.000 2.418 150 G HA2 -0.290 3.672 3.960 0.004 0.000 0.217 150 G HA3 -0.290 3.672 3.960 0.004 0.000 0.217 150 G C 1.375 176.074 174.900 -0.335 0.000 1.158 150 G CA 0.961 45.927 45.100 -0.224 0.000 0.771 150 G HN 0.375 nan 8.290 nan 0.000 0.545 151 Y N 1.013 121.094 120.300 -0.364 0.000 2.165 151 Y HA -0.127 4.424 4.550 0.003 0.000 0.286 151 Y C 3.111 178.314 175.900 -1.163 0.000 1.155 151 Y CA 0.761 58.394 58.100 -0.778 0.000 1.164 151 Y CB -0.191 37.894 38.460 -0.625 0.000 0.978 151 Y HN 0.261 nan 8.280 nan 0.000 0.513 152 G N -0.677 107.868 108.800 -0.426 0.000 2.442 152 G HA2 -0.275 3.687 3.960 0.004 0.000 0.219 152 G HA3 -0.275 3.687 3.960 0.004 0.000 0.219 152 G C 1.796 176.597 174.900 -0.164 0.000 1.141 152 G CA 0.917 45.881 45.100 -0.228 0.000 0.763 152 G HN 0.485 nan 8.290 nan 0.000 0.554 153 A N 0.038 122.753 122.820 -0.175 0.000 1.898 153 A HA 0.152 4.475 4.320 0.004 0.000 0.216 153 A C 2.604 180.119 177.584 -0.116 0.000 1.181 153 A CA 1.666 53.638 52.037 -0.109 0.000 0.620 153 A CB -0.546 18.398 19.000 -0.093 0.000 0.819 153 A HN 0.230 nan 8.150 nan 0.000 0.442 154 V N -0.525 119.277 119.914 -0.185 0.000 2.261 154 V HA -0.279 3.844 4.120 0.004 0.000 0.246 154 V C 2.344 178.427 176.094 -0.018 0.000 1.047 154 V CA 2.104 64.322 62.300 -0.137 0.000 1.015 154 V CB -1.178 30.576 31.823 -0.115 0.000 0.642 154 V HN 0.650 nan 8.190 nan 0.000 0.446 155 F N 0.512 120.446 119.950 -0.027 0.000 2.087 155 F HA -0.344 4.183 4.527 0.001 0.000 0.299 155 F C 2.591 178.344 175.800 -0.078 0.000 1.100 155 F CA 1.945 59.923 58.000 -0.037 0.000 1.226 155 F CB -0.387 38.610 39.000 -0.004 0.000 0.983 155 F HN 0.127 nan 8.300 nan 0.000 0.479 156 K N 0.187 120.658 120.400 0.118 0.000 2.097 156 K HA -0.197 4.125 4.320 0.004 0.000 0.206 156 K C 2.018 178.607 176.600 -0.017 0.000 1.049 156 K CA 1.229 57.539 56.287 0.039 0.000 0.933 156 K CB -0.076 32.434 32.500 0.018 0.000 0.717 156 K HN 0.055 nan 8.250 nan 0.000 0.442 157 M N 0.942 120.493 119.600 -0.082 0.000 2.132 157 M HA -0.097 4.386 4.480 0.004 0.000 0.263 157 M C 1.615 177.779 176.300 -0.227 0.000 1.065 157 M CA 1.651 56.856 55.300 -0.158 0.000 1.122 157 M CB -1.316 31.122 32.600 -0.270 0.000 1.365 157 M HN 0.274 nan 8.290 nan 0.000 0.411 158 N N -0.247 118.289 118.700 -0.274 0.000 2.104 158 N HA -0.146 4.597 4.740 0.004 0.000 0.190 158 N C 1.719 177.219 175.510 -0.017 0.000 1.024 158 N CA 1.250 54.208 53.050 -0.153 0.000 0.853 158 N CB -0.058 38.403 38.487 -0.043 0.000 1.008 158 N HN 0.084 nan 8.380 nan 0.000 0.424 159 V N 1.113 121.020 119.914 -0.012 0.000 2.358 159 V HA -0.179 3.943 4.120 0.004 0.000 0.246 159 V C 2.221 178.320 176.094 0.009 0.000 1.047 159 V CA 1.253 63.551 62.300 -0.003 0.000 1.035 159 V CB -0.355 31.461 31.823 -0.013 0.000 0.658 159 V HN 0.369 nan 8.190 nan 0.000 0.452 160 M N 0.100 119.707 119.600 0.010 0.000 2.159 160 M HA -0.088 4.394 4.480 0.004 0.000 0.263 160 M C 2.235 178.566 176.300 0.051 0.000 1.063 160 M CA 2.106 57.420 55.300 0.024 0.000 1.110 160 M CB -1.362 31.253 32.600 0.024 0.000 1.374 160 M HN 0.413 nan 8.290 nan 0.000 0.411 161 A N -0.811 122.059 122.820 0.084 0.000 2.169 161 A HA 0.053 4.375 4.320 0.004 0.000 0.212 161 A C 1.385 179.066 177.584 0.162 0.000 1.153 161 A CA 0.171 52.300 52.037 0.154 0.000 0.756 161 A CB -0.360 18.807 19.000 0.277 0.000 0.813 161 A HN 0.372 nan 8.150 nan 0.000 0.471 162 S N 0.102 115.869 115.700 0.112 0.000 2.555 162 S HA 0.369 4.842 4.470 0.004 0.000 0.293 162 S C 1.381 176.018 174.600 0.062 0.000 1.248 162 S CA 0.883 59.150 58.200 0.113 0.000 1.096 162 S CB -0.388 62.844 63.200 0.054 0.000 0.881 162 S HN 1.758 nan 8.310 nan 0.000 0.498 163 G N 2.958 111.818 108.800 0.099 0.000 2.148 163 G HA2 -0.231 3.731 3.960 0.004 0.000 0.254 163 G HA3 -0.231 3.731 3.960 0.004 0.000 0.254 163 G C 0.520 175.181 174.900 -0.398 0.000 0.981 163 G CA 0.343 45.277 45.100 -0.277 0.000 0.670 163 G HN 0.786 nan 8.290 nan 0.000 0.528 164 V N 0.205 120.113 119.914 -0.010 0.000 2.854 164 V HA 0.428 4.551 4.120 0.004 0.000 0.236 164 V C 1.206 177.472 176.094 0.285 0.000 1.157 164 V CA 1.598 63.917 62.300 0.032 0.000 1.187 164 V CB 0.143 32.001 31.823 0.057 0.000 0.949 164 V HN 0.724 nan 8.190 nan 0.000 0.488 165 I N -1.704 119.106 120.570 0.400 0.000 2.608 165 I HA 0.622 4.795 4.170 0.004 0.000 0.295 165 I C -3.116 173.191 176.117 0.316 0.000 1.049 165 I CA -2.694 58.824 61.300 0.364 0.000 1.063 165 I CB 2.127 40.240 38.000 0.189 0.000 1.248 165 I HN -0.046 nan 8.210 nan 0.000 0.424 166 P HA 0.125 nan 4.420 nan 0.000 0.265 166 P C -1.325 176.038 177.300 0.105 0.000 1.193 166 P CA 0.174 63.181 63.100 -0.155 0.000 0.765 166 P CB 0.426 31.970 31.700 -0.260 0.000 0.823 167 Q N 2.459 122.367 119.800 0.179 0.000 2.327 167 Q HA 0.569 4.912 4.340 0.004 0.000 0.270 167 Q C -0.706 175.402 176.000 0.180 0.000 1.022 167 Q CA -0.364 55.566 55.803 0.210 0.000 0.773 167 Q CB 1.686 30.589 28.738 0.275 0.000 1.251 167 Q HN 0.409 nan 8.270 nan 0.000 0.457 168 I N 1.642 122.309 120.570 0.162 0.000 2.498 168 I HA 0.388 4.561 4.170 0.004 0.000 0.290 168 I C -0.136 176.042 176.117 0.102 0.000 1.032 168 I CA -0.691 60.697 61.300 0.147 0.000 1.073 168 I CB 2.319 40.376 38.000 0.094 0.000 1.251 168 I HN 0.476 nan 8.210 nan 0.000 0.426 169 T N 5.929 120.550 114.554 0.113 0.000 2.856 169 T HA 0.686 5.039 4.350 0.004 0.000 0.283 169 T C -0.706 174.022 174.700 0.048 0.000 1.008 169 T CA -0.531 61.612 62.100 0.071 0.000 0.997 169 T CB 1.178 70.120 68.868 0.122 0.000 0.992 169 T HN 0.382 nan 8.240 nan 0.000 0.454 170 I N 4.524 125.090 120.570 -0.006 0.000 2.354 170 I HA 0.329 4.502 4.170 0.004 0.000 0.286 170 I C -0.162 175.959 176.117 0.008 0.000 1.007 170 I CA -0.906 60.390 61.300 -0.007 0.000 1.167 170 I CB 1.660 39.626 38.000 -0.056 0.000 1.320 170 I HN 0.610 nan 8.210 nan 0.000 0.458 171 M N 7.622 127.246 119.600 0.040 0.000 2.201 171 M HA 0.374 4.856 4.480 0.004 0.000 0.345 171 M C -0.038 176.273 176.300 0.018 0.000 1.352 171 M CA -0.097 55.228 55.300 0.040 0.000 1.218 171 M CB 0.413 33.055 32.600 0.069 0.000 1.512 171 M HN 0.567 nan 8.290 nan 0.000 0.447 172 A N 4.013 126.815 122.820 -0.030 0.000 2.985 172 A HA 0.755 5.078 4.320 0.004 0.000 0.303 172 A C 0.245 177.736 177.584 -0.156 0.000 1.048 172 A CA 0.074 52.062 52.037 -0.082 0.000 1.016 172 A CB -0.448 18.507 19.000 -0.075 0.000 1.118 172 A HN 0.892 nan 8.150 nan 0.000 0.529 173 G N -0.562 108.125 108.800 -0.188 0.000 2.600 173 G HA2 0.566 4.529 3.960 0.004 0.000 0.293 173 G HA3 0.566 4.529 3.960 0.004 0.000 0.293 173 G C -3.518 171.157 174.900 -0.374 0.000 1.408 173 G CA -0.981 43.940 45.100 -0.300 0.000 0.782 173 G HN -0.138 nan 8.290 nan 0.000 0.482 174 P HA 0.413 nan 4.420 nan 0.000 0.214 174 P C 0.097 177.206 177.300 -0.319 0.000 1.826 174 P CA -0.168 62.577 63.100 -0.592 0.000 0.977 174 P CB 0.541 31.609 31.700 -1.053 0.000 1.930 175 A N 1.776 124.435 122.820 -0.268 0.000 2.492 175 A HA 0.538 4.861 4.320 0.004 0.000 0.254 175 A C 0.450 177.813 177.584 -0.369 0.000 1.091 175 A CA 0.175 52.081 52.037 -0.218 0.000 0.768 175 A CB -0.123 18.789 19.000 -0.146 0.000 1.028 175 A HN 0.408 nan 8.150 nan 0.000 0.498 176 A N 2.166 124.861 122.820 -0.209 0.000 2.539 176 A HA 0.866 5.189 4.320 0.004 0.000 0.296 176 A C 0.748 178.305 177.584 -0.045 0.000 1.073 176 A CA 0.311 52.271 52.037 -0.128 0.000 0.700 176 A CB 0.672 19.704 19.000 0.054 0.000 1.296 176 A HN 2.812 nan 8.150 nan 0.000 0.405 177 G N 0.968 109.759 108.800 -0.016 0.000 2.591 177 G HA2 -0.002 3.961 3.960 0.004 0.000 0.298 177 G HA3 -0.002 3.961 3.960 0.004 0.000 0.298 177 G C 1.398 176.182 174.900 -0.194 0.000 1.195 177 G CA 1.130 46.199 45.100 -0.052 0.000 0.989 177 G HN 2.229 nan 8.290 nan 0.000 0.551 178 G N 0.352 109.011 108.800 -0.234 0.000 2.498 178 G HA2 0.278 4.241 3.960 0.004 0.000 0.219 178 G HA3 0.278 4.241 3.960 0.004 0.000 0.219 178 G C 1.923 176.490 174.900 -0.556 0.000 1.119 178 G CA 2.352 47.126 45.100 -0.542 0.000 0.766 178 G HN 1.865 nan 8.290 nan 0.000 0.552 179 A N 0.376 123.063 122.820 -0.221 0.000 2.172 179 A HA 0.193 4.515 4.320 0.004 0.000 0.216 179 A C 2.466 180.035 177.584 -0.025 0.000 1.154 179 A CA 1.687 53.748 52.037 0.040 0.000 0.701 179 A CB -0.284 18.765 19.000 0.081 0.000 0.789 179 A HN 0.828 nan 8.150 nan 0.000 0.465 180 V N -4.923 114.863 119.914 -0.214 0.000 2.992 180 V HA -0.014 4.109 4.120 0.004 0.000 0.250 180 V C 2.000 177.949 176.094 -0.242 0.000 1.090 180 V CA 0.860 62.995 62.300 -0.275 0.000 1.101 180 V CB -1.327 30.233 31.823 -0.439 0.000 0.743 180 V HN 0.525 nan 8.190 nan 0.000 0.468 181 Y N 1.040 121.254 120.300 -0.144 0.000 2.314 181 Y HA -0.111 4.442 4.550 0.005 0.000 0.293 181 Y C 3.158 178.881 175.900 -0.296 0.000 1.129 181 Y CA 1.487 59.388 58.100 -0.331 0.000 1.201 181 Y CB -0.111 37.935 38.460 -0.689 0.000 0.999 181 Y HN 0.325 nan 8.280 nan 0.000 0.541 182 S N 0.127 115.925 115.700 0.164 0.000 2.356 182 S HA -0.098 4.375 4.470 0.004 0.000 0.223 182 S C -0.702 174.004 174.600 0.176 0.000 1.032 182 S CA 1.310 59.668 58.200 0.263 0.000 1.005 182 S CB -1.063 62.422 63.200 0.475 0.000 0.867 182 S HN 0.179 nan 8.310 nan 0.000 0.449 183 P HA -0.010 nan 4.420 nan 0.000 0.216 183 P C 1.426 178.772 177.300 0.077 0.000 1.150 183 P CA 1.549 64.725 63.100 0.127 0.000 0.837 183 P CB -0.208 31.543 31.700 0.085 0.000 0.786 184 A N -0.695 122.146 122.820 0.035 0.000 1.933 184 A HA -0.162 4.160 4.320 0.004 0.000 0.218 184 A C 2.148 179.746 177.584 0.023 0.000 1.175 184 A CA 1.431 53.482 52.037 0.024 0.000 0.628 184 A CB -1.659 17.363 19.000 0.037 0.000 0.814 184 A HN 0.136 nan 8.150 nan 0.000 0.444 185 L N 0.327 121.554 121.223 0.007 0.000 2.291 185 L HA -0.039 4.303 4.340 0.004 0.000 0.214 185 L C 1.838 178.733 176.870 0.041 0.000 1.120 185 L CA 0.828 55.666 54.840 -0.003 0.000 0.799 185 L CB -0.811 41.225 42.059 -0.037 0.000 0.925 185 L HN 0.593 nan 8.230 nan 0.000 0.446 186 T N -4.070 110.531 114.554 0.077 0.000 2.754 186 T HA 0.012 4.365 4.350 0.004 0.000 0.286 186 T C 0.844 175.532 174.700 -0.021 0.000 0.997 186 T CA -0.550 61.607 62.100 0.094 0.000 0.982 186 T CB 0.836 69.798 68.868 0.157 0.000 1.027 186 T HN 0.003 nan 8.240 nan 0.000 0.529 187 D N -0.312 120.028 120.400 -0.099 0.000 2.162 187 D HA 0.115 4.757 4.640 0.004 0.000 0.203 187 D C -0.065 175.609 176.300 -1.042 0.000 0.967 187 D CA 1.198 54.891 54.000 -0.512 0.000 0.840 187 D CB -0.041 40.447 40.800 -0.521 0.000 0.972 187 D HN 0.476 nan 8.370 nan 0.000 0.482 188 F N -0.145 119.644 119.950 -0.269 0.000 2.569 188 F HA 0.459 4.989 4.527 0.005 0.000 0.312 188 F C -0.179 175.628 175.800 0.011 0.000 1.109 188 F CA -0.880 56.918 58.000 -0.338 0.000 0.919 188 F CB 2.020 40.930 39.000 -0.149 0.000 1.211 188 F HN -0.353 nan 8.300 nan 0.000 0.446 189 I N 4.411 125.246 120.570 0.443 0.000 2.389 189 I HA 0.435 4.608 4.170 0.004 0.000 0.288 189 I C -0.801 175.520 176.117 0.340 0.000 0.999 189 I CA -0.514 60.976 61.300 0.318 0.000 1.129 189 I CB 1.682 39.815 38.000 0.221 0.000 1.288 189 I HN 0.441 nan 8.210 nan 0.000 0.444 190 I N 6.855 127.567 120.570 0.236 0.000 2.354 190 I HA 0.444 4.616 4.170 0.004 0.000 0.292 190 I C -0.291 175.906 176.117 0.134 0.000 0.989 190 I CA -0.326 61.096 61.300 0.203 0.000 1.188 190 I CB 1.686 39.720 38.000 0.057 0.000 1.342 190 I HN 0.530 nan 8.210 nan 0.000 0.457 191 M N 6.865 126.551 119.600 0.144 0.000 2.395 191 M HA 0.536 5.019 4.480 0.004 0.000 0.307 191 M C -1.448 174.939 176.300 0.145 0.000 1.091 191 M CA -0.739 54.644 55.300 0.139 0.000 0.919 191 M CB 2.162 34.847 32.600 0.142 0.000 1.662 191 M HN 0.352 nan 8.290 nan 0.000 0.440 192 I N 4.114 124.778 120.570 0.157 0.000 2.395 192 I HA 0.264 4.436 4.170 0.004 0.000 0.289 192 I C 0.052 176.348 176.117 0.299 0.000 1.023 192 I CA 0.003 61.388 61.300 0.141 0.000 1.350 192 I CB 1.001 39.034 38.000 0.056 0.000 1.409 192 I HN 0.534 nan 8.210 nan 0.000 0.507 193 K N 5.036 125.573 120.400 0.228 0.000 2.312 193 K HA 0.659 4.981 4.320 0.004 0.000 0.287 193 K C -0.219 176.529 176.600 0.246 0.000 1.062 193 K CA -0.116 56.349 56.287 0.297 0.000 0.934 193 K CB 0.392 32.962 32.500 0.118 0.000 1.027 193 K HN 0.920 nan 8.250 nan 0.000 0.478 194 G N 2.916 111.917 108.800 0.335 0.000 2.340 194 G HA2 -0.020 3.943 3.960 0.004 0.000 0.298 194 G HA3 -0.020 3.943 3.960 0.004 0.000 0.298 194 G C -0.609 174.279 174.900 -0.020 0.000 1.498 194 G CA -0.744 44.414 45.100 0.097 0.000 0.847 194 G HN 0.547 nan 8.290 nan 0.000 0.594 195 D N 0.390 120.799 120.400 0.016 0.000 2.265 195 D HA 0.004 4.647 4.640 0.004 0.000 0.208 195 D C 2.293 178.640 176.300 0.078 0.000 0.977 195 D CA 1.413 55.448 54.000 0.058 0.000 0.871 195 D CB -0.039 40.807 40.800 0.077 0.000 0.925 195 D HN 0.744 nan 8.370 nan 0.000 0.485 196 A N 1.180 123.926 122.820 -0.123 0.000 2.626 196 A HA 0.045 4.367 4.320 0.004 0.000 0.238 196 A C -0.241 177.074 177.584 -0.448 0.000 1.641 196 A CA -0.370 51.500 52.037 -0.278 0.000 1.449 196 A CB -1.627 17.150 19.000 -0.370 0.000 0.888 196 A HN 0.111 nan 8.150 nan 0.000 0.628 197 Y N -2.594 117.410 120.300 -0.494 0.000 2.852 197 Y HA -0.358 4.195 4.550 0.004 0.000 0.345 197 Y C 0.827 176.114 175.900 -1.022 0.000 1.180 197 Y CA 0.927 58.686 58.100 -0.570 0.000 1.272 197 Y CB -1.297 36.973 38.460 -0.318 0.000 1.091 197 Y HN 0.474 nan 8.280 nan 0.000 0.676 198 Y N -1.951 118.368 120.300 0.032 0.000 2.610 198 Y HA 0.493 5.045 4.550 0.004 0.000 0.102 198 Y C 0.223 175.993 175.900 -0.217 0.000 0.950 198 Y CA -0.600 57.462 58.100 -0.064 0.000 1.839 198 Y CB 0.402 38.891 38.460 0.048 0.000 1.162 198 Y HN 0.508 nan 8.280 nan 0.000 0.205 199 M N 0.635 120.255 119.600 0.033 0.000 2.465 199 M HA 0.707 5.190 4.480 0.004 0.000 0.284 199 M C -2.010 174.227 176.300 -0.104 0.000 1.212 199 M CA -0.697 54.454 55.300 -0.248 0.000 0.910 199 M CB 3.407 35.905 32.600 -0.171 0.000 1.725 199 M HN 0.418 nan 8.290 nan 0.000 0.477 200 F N -1.716 118.273 119.950 0.066 0.000 2.704 200 F HA 0.523 5.053 4.527 0.005 0.000 0.312 200 F C -0.342 175.426 175.800 -0.053 0.000 1.108 200 F CA -1.344 56.684 58.000 0.047 0.000 1.005 200 F CB 0.534 39.588 39.000 0.089 0.000 1.277 200 F HN 0.287 nan 8.300 nan 0.000 0.445 201 V N 0.387 120.392 119.914 0.152 0.000 2.343 201 V HA -0.093 4.029 4.120 0.004 0.000 0.247 201 V C 0.721 176.897 176.094 0.137 0.000 1.051 201 V CA 2.235 64.543 62.300 0.015 0.000 1.036 201 V CB -0.553 31.263 31.823 -0.012 0.000 0.654 201 V HN 0.879 nan 8.190 nan 0.000 0.451 202 T N -0.051 114.608 114.554 0.175 0.000 2.840 202 T HA 0.597 4.950 4.350 0.004 0.000 0.287 202 T C 0.289 174.965 174.700 -0.040 0.000 0.991 202 T CA -0.023 62.139 62.100 0.104 0.000 0.964 202 T CB 1.465 70.357 68.868 0.041 0.000 0.954 202 T HN 0.417 nan 8.240 nan 0.000 0.438 203 G N 3.045 111.825 108.800 -0.033 0.000 2.712 203 G HA2 0.313 4.276 3.960 0.004 0.000 0.258 203 G HA3 0.313 4.276 3.960 0.004 0.000 0.258 203 G C -1.096 173.626 174.900 -0.298 0.000 1.241 203 G CA -0.997 43.884 45.100 -0.365 0.000 0.923 203 G HN 0.468 nan 8.290 nan 0.000 0.548 204 P HA 0.030 nan 4.420 nan 0.000 0.224 204 P C 0.989 178.246 177.300 -0.072 0.000 1.157 204 P CA 0.771 63.777 63.100 -0.156 0.000 0.799 204 P CB 0.374 31.980 31.700 -0.156 0.000 0.809 205 E N 0.746 120.936 120.200 -0.018 0.000 2.113 205 E HA -0.210 4.142 4.350 0.004 0.000 0.210 205 E C 2.041 178.637 176.600 -0.006 0.000 1.040 205 E CA 1.082 57.486 56.400 0.005 0.000 0.847 205 E CB -1.320 28.409 29.700 0.048 0.000 0.755 205 E HN 0.169 nan 8.360 nan 0.000 0.459 206 I N 0.839 121.405 120.570 -0.007 0.000 2.361 206 I HA -0.230 3.943 4.170 0.004 0.000 0.251 206 I C 1.440 177.548 176.117 -0.016 0.000 1.133 206 I CA 1.698 62.995 61.300 -0.005 0.000 1.413 206 I CB -0.708 37.291 38.000 -0.001 0.000 1.073 206 I HN 0.140 nan 8.210 nan 0.000 0.424 207 T N 0.461 114.996 114.554 -0.032 0.000 2.962 207 T HA -0.140 4.213 4.350 0.004 0.000 0.270 207 T C 1.770 176.451 174.700 -0.032 0.000 1.088 207 T CA 1.147 63.226 62.100 -0.035 0.000 1.127 207 T CB 0.045 68.881 68.868 -0.053 0.000 0.883 207 T HN 0.176 nan 8.240 nan 0.000 0.493 208 K N 1.017 121.398 120.400 -0.032 0.000 2.098 208 K HA 0.100 4.423 4.320 0.004 0.000 0.203 208 K C 1.978 178.568 176.600 -0.018 0.000 1.051 208 K CA 0.673 56.943 56.287 -0.029 0.000 0.957 208 K CB -0.548 31.931 32.500 -0.033 0.000 0.738 208 K HN 0.111 nan 8.250 nan 0.000 0.447 209 V N 0.211 120.119 119.914 -0.011 0.000 2.216 209 V HA -0.243 3.879 4.120 0.004 0.000 0.243 209 V C 2.246 178.337 176.094 -0.005 0.000 1.044 209 V CA 1.945 64.243 62.300 -0.004 0.000 0.995 209 V CB -0.634 31.190 31.823 0.002 0.000 0.633 209 V HN 0.096 nan 8.190 nan 0.000 0.446 210 V N -0.392 119.519 119.914 -0.004 0.000 2.214 210 V HA -0.168 3.954 4.120 0.004 0.000 0.245 210 V C 1.603 177.693 176.094 -0.007 0.000 1.047 210 V CA 1.568 63.866 62.300 -0.004 0.000 0.998 210 V CB -0.530 31.291 31.823 -0.003 0.000 0.633 210 V HN 0.237 nan 8.190 nan 0.000 0.446 211 L N -0.709 120.507 121.223 -0.011 0.000 2.926 211 L HA 0.547 4.890 4.340 0.004 0.000 0.183 211 L C 1.078 177.938 176.870 -0.016 0.000 1.766 211 L CA 1.242 56.074 54.840 -0.013 0.000 2.062 211 L CB -0.550 41.500 42.059 -0.015 0.000 2.755 211 L HN 0.381 nan 8.230 nan 0.000 0.584 212 G N 0.056 108.844 108.800 -0.020 0.000 5.102 212 G HA2 0.214 4.177 3.960 0.004 0.000 0.212 212 G HA3 0.214 4.177 3.960 0.004 0.000 0.212 212 G C -0.545 174.338 174.900 -0.029 0.000 0.832 212 G CA -0.069 45.017 45.100 -0.023 0.000 0.718 212 G HN 0.344 nan 8.290 nan 0.000 0.506 213 E N 1.260 121.440 120.200 -0.034 0.000 2.884 213 E HA 0.227 4.579 4.350 0.004 0.000 0.221 213 E C 0.318 176.886 176.600 -0.054 0.000 1.137 213 E CA -0.510 55.867 56.400 -0.039 0.000 1.160 213 E CB -0.237 29.442 29.700 -0.035 0.000 1.385 213 E HN 0.415 nan 8.360 nan 0.000 0.442 214 E N 0.786 120.950 120.200 -0.059 0.000 2.694 214 E HA -0.014 4.339 4.350 0.004 0.000 0.250 214 E C -0.712 175.833 176.600 -0.091 0.000 0.963 214 E CA 0.396 56.748 56.400 -0.081 0.000 0.949 214 E CB 1.028 30.679 29.700 -0.083 0.000 0.911 214 E HN 0.184 nan 8.360 nan 0.000 0.500 215 V N 3.688 123.534 119.914 -0.113 0.000 2.531 215 V HA 0.231 4.354 4.120 0.004 0.000 0.301 215 V C -0.026 175.975 176.094 -0.156 0.000 1.034 215 V CA -0.489 61.745 62.300 -0.110 0.000 0.865 215 V CB 1.897 33.664 31.823 -0.093 0.000 0.995 215 V HN 0.764 nan 8.190 nan 0.000 0.424 216 S N 5.813 121.428 115.700 -0.142 0.000 2.584 216 S HA 0.281 4.753 4.470 0.004 0.000 0.270 216 S C 0.973 175.539 174.600 -0.056 0.000 1.346 216 S CA 0.004 58.085 58.200 -0.199 0.000 1.018 216 S CB 0.405 63.528 63.200 -0.129 0.000 0.899 216 S HN 0.674 nan 8.310 nan 0.000 0.542 217 F N 0.618 120.529 119.950 -0.065 0.000 2.126 217 F HA -0.171 4.359 4.527 0.005 0.000 0.299 217 F C 2.936 178.845 175.800 0.182 0.000 1.096 217 F CA 1.000 59.032 58.000 0.055 0.000 1.255 217 F CB -0.212 38.657 39.000 -0.220 0.000 0.997 217 F HN 0.522 nan 8.300 nan 0.000 0.479 218 Q N 0.414 120.400 119.800 0.310 0.000 2.050 218 Q HA -0.192 4.151 4.340 0.004 0.000 0.202 218 Q C 1.696 177.783 176.000 0.145 0.000 0.980 218 Q CA 1.467 57.436 55.803 0.278 0.000 0.840 218 Q CB -0.741 28.120 28.738 0.205 0.000 0.898 218 Q HN 0.410 nan 8.270 nan 0.000 0.424 219 D N 0.238 120.687 120.400 0.081 0.000 2.178 219 D HA -0.118 4.524 4.640 0.004 0.000 0.201 219 D C 1.940 178.247 176.300 0.011 0.000 0.980 219 D CA 0.532 54.543 54.000 0.019 0.000 0.842 219 D CB -0.034 40.760 40.800 -0.009 0.000 0.948 219 D HN 0.110 nan 8.370 nan 0.000 0.472 220 L N -0.611 120.652 121.223 0.067 0.000 2.102 220 L HA 0.217 4.559 4.340 0.004 0.000 0.202 220 L C 1.546 178.496 176.870 0.133 0.000 1.076 220 L CA 1.513 56.386 54.840 0.056 0.000 0.761 220 L CB 0.062 42.093 42.059 -0.046 0.000 0.921 220 L HN 0.050 nan 8.230 nan 0.000 0.444 221 G N -0.915 108.070 108.800 0.308 0.000 4.867 221 G HA2 0.397 4.359 3.960 0.004 0.000 0.258 221 G HA3 0.397 4.359 3.960 0.004 0.000 0.258 221 G C 0.335 175.304 174.900 0.115 0.000 0.999 221 G CA 0.100 45.321 45.100 0.202 0.000 0.797 221 G HN 0.530 nan 8.290 nan 0.000 0.505 222 G N -0.415 108.374 108.800 -0.018 0.000 2.594 222 G HA2 0.467 4.429 3.960 0.004 0.000 0.243 222 G HA3 0.467 4.429 3.960 0.004 0.000 0.243 222 G C 1.309 175.656 174.900 -0.922 0.000 1.229 222 G CA 0.367 45.281 45.100 -0.310 0.000 0.843 222 G HN 0.589 nan 8.290 nan 0.000 0.578 223 A N 0.755 122.409 122.820 -1.943 0.000 1.940 223 A HA -0.059 4.263 4.320 0.004 0.000 0.219 223 A C 2.555 179.899 177.584 -0.400 0.000 1.176 223 A CA 1.956 53.443 52.037 -0.917 0.000 0.631 223 A CB -0.532 18.099 19.000 -0.615 0.000 0.814 223 A HN 0.577 nan 8.150 nan 0.000 0.446 224 V N 0.281 119.989 119.914 -0.343 0.000 2.295 224 V HA -0.274 3.849 4.120 0.004 0.000 0.246 224 V C 2.786 178.775 176.094 -0.175 0.000 1.049 224 V CA 2.122 64.307 62.300 -0.191 0.000 1.024 224 V CB -1.046 30.697 31.823 -0.134 0.000 0.648 224 V HN 0.638 nan 8.190 nan 0.000 0.447 225 V N -1.083 118.689 119.914 -0.237 0.000 2.407 225 V HA -0.314 3.808 4.120 0.004 0.000 0.248 225 V C 2.119 178.053 176.094 -0.266 0.000 1.055 225 V CA 2.459 64.611 62.300 -0.246 0.000 1.049 225 V CB -1.314 30.319 31.823 -0.316 0.000 0.662 225 V HN 0.676 nan 8.190 nan 0.000 0.455 226 H N 0.393 119.358 119.070 -0.175 0.000 2.470 226 H HA 0.388 4.947 4.556 0.005 0.000 0.289 226 H C 2.346 177.531 175.328 -0.238 0.000 1.033 226 H CA 1.041 56.963 56.048 -0.210 0.000 1.331 226 H CB 0.088 29.732 29.762 -0.195 0.000 1.414 226 H HN 0.586 nan 8.280 nan 0.000 0.545 227 A N 0.071 122.858 122.820 -0.055 0.000 2.030 227 A HA -0.054 4.268 4.320 0.004 0.000 0.215 227 A C 2.179 179.802 177.584 0.065 0.000 1.164 227 A CA 1.300 53.331 52.037 -0.009 0.000 0.697 227 A CB -0.221 18.798 19.000 0.030 0.000 0.827 227 A HN 0.475 nan 8.150 nan 0.000 0.457 228 T N -4.403 110.175 114.554 0.041 0.000 3.001 228 T HA 0.287 4.639 4.350 0.004 0.000 0.251 228 T C 1.423 176.250 174.700 0.212 0.000 1.040 228 T CA 0.625 62.810 62.100 0.143 0.000 0.985 228 T CB 0.210 69.116 68.868 0.063 0.000 1.011 228 T HN 0.371 nan 8.240 nan 0.000 0.509 229 K N 1.001 121.450 120.400 0.082 0.000 2.410 229 K HA 0.195 4.517 4.320 0.004 0.000 0.204 229 K C 2.470 179.094 176.600 0.041 0.000 1.268 229 K CA 0.844 57.205 56.287 0.123 0.000 0.896 229 K CB 0.228 32.747 32.500 0.032 0.000 1.401 229 K HN 0.276 nan 8.250 nan 0.000 0.479 230 S N 0.062 115.662 115.700 -0.165 0.000 2.446 230 S HA 0.063 4.536 4.470 0.004 0.000 0.225 230 S C 1.584 175.726 174.600 -0.764 0.000 1.016 230 S CA 0.948 59.015 58.200 -0.222 0.000 0.943 230 S CB 0.146 63.355 63.200 0.014 0.000 0.786 230 S HN 0.482 nan 8.310 nan 0.000 0.508 231 G N 0.298 108.306 108.800 -1.320 0.000 2.159 231 G HA2 -0.274 3.689 3.960 0.004 0.000 0.256 231 G HA3 -0.274 3.689 3.960 0.004 0.000 0.256 231 G C 0.718 175.091 174.900 -0.878 0.000 0.977 231 G CA 0.346 44.190 45.100 -2.094 0.000 0.652 231 G HN 0.644 nan 8.290 nan 0.000 0.531 232 V N -0.374 119.229 119.914 -0.518 0.000 2.515 232 V HA 0.018 4.141 4.120 0.004 0.000 0.250 232 V C 1.768 177.648 176.094 -0.356 0.000 1.058 232 V CA 1.712 63.790 62.300 -0.370 0.000 1.064 232 V CB 0.120 31.692 31.823 -0.417 0.000 0.675 232 V HN 0.314 nan 8.190 nan 0.000 0.461 233 V N 0.010 119.749 119.914 -0.292 0.000 2.407 233 V HA 0.222 4.345 4.120 0.004 0.000 0.278 233 V C 0.875 176.803 176.094 -0.277 0.000 1.037 233 V CA -0.250 61.942 62.300 -0.181 0.000 0.900 233 V CB 1.063 32.860 31.823 -0.044 0.000 0.983 233 V HN 0.491 nan 8.190 nan 0.000 0.459 234 H N 3.613 122.618 119.070 -0.109 0.000 2.497 234 H HA 0.322 4.881 4.556 0.005 0.000 0.282 234 H C -0.469 174.530 175.328 -0.548 0.000 1.003 234 H CA 0.811 56.611 56.048 -0.413 0.000 1.307 234 H CB 0.155 29.676 29.762 -0.402 0.000 1.437 234 H HN 0.517 nan 8.280 nan 0.000 0.544 235 F N 0.128 120.142 119.950 0.107 0.000 2.574 235 F HA 0.325 4.854 4.527 0.003 0.000 0.313 235 F C -0.569 175.270 175.800 0.064 0.000 1.130 235 F CA -0.957 57.087 58.000 0.073 0.000 0.936 235 F CB 1.871 40.888 39.000 0.027 0.000 1.219 235 F HN -0.141 nan 8.300 nan 0.000 0.445 236 M N 5.577 125.331 119.600 0.256 0.000 2.243 236 M HA 0.780 5.262 4.480 0.004 0.000 0.324 236 M C -1.516 174.866 176.300 0.136 0.000 1.031 236 M CA -0.668 54.723 55.300 0.152 0.000 0.949 236 M CB 1.209 33.859 32.600 0.084 0.000 1.615 236 M HN 0.500 nan 8.290 nan 0.000 0.430 237 V N 1.121 121.095 119.914 0.100 0.000 3.113 237 V HA 0.628 4.750 4.120 0.004 0.000 0.316 237 V C -0.366 175.760 176.094 0.054 0.000 1.125 237 V CA -0.580 61.761 62.300 0.067 0.000 1.026 237 V CB 2.054 33.900 31.823 0.038 0.000 1.080 237 V HN 0.831 nan 8.190 nan 0.000 0.444 238 D N 0.970 121.390 120.400 0.034 0.000 2.360 238 D HA 0.212 4.855 4.640 0.004 0.000 0.210 238 D C 0.680 176.988 176.300 0.013 0.000 1.047 238 D CA 1.170 55.186 54.000 0.027 0.000 0.854 238 D CB 0.849 41.659 40.800 0.017 0.000 0.936 238 D HN 0.880 nan 8.370 nan 0.000 0.514 239 S N -1.275 114.427 115.700 0.002 0.000 2.588 239 S HA 0.278 4.750 4.470 0.004 0.000 0.269 239 S C 0.566 175.149 174.600 -0.027 0.000 1.157 239 S CA -0.800 57.389 58.200 -0.017 0.000 0.824 239 S CB 2.141 65.326 63.200 -0.026 0.000 1.126 239 S HN -0.167 nan 8.310 nan 0.000 0.464 240 E N 0.382 120.557 120.200 -0.042 0.000 2.150 240 E HA -0.161 4.192 4.350 0.004 0.000 0.193 240 E C 1.431 177.995 176.600 -0.060 0.000 0.985 240 E CA 1.196 57.565 56.400 -0.052 0.000 0.814 240 E CB -0.207 29.456 29.700 -0.062 0.000 0.752 240 E HN 0.603 nan 8.360 nan 0.000 0.466 241 Q N 0.875 120.640 119.800 -0.059 0.000 2.170 241 Q HA -0.146 4.196 4.340 0.004 0.000 0.203 241 Q C 1.712 177.673 176.000 -0.065 0.000 0.976 241 Q CA 1.165 56.930 55.803 -0.064 0.000 0.858 241 Q CB 0.004 28.708 28.738 -0.058 0.000 0.907 241 Q HN 0.306 nan 8.270 nan 0.000 0.433 242 E N -0.350 119.818 120.200 -0.054 0.000 2.107 242 E HA -0.095 4.258 4.350 0.004 0.000 0.191 242 E C 1.881 178.439 176.600 -0.071 0.000 0.982 242 E CA 0.717 57.085 56.400 -0.053 0.000 0.809 242 E CB -0.089 29.593 29.700 -0.030 0.000 0.756 242 E HN 0.386 nan 8.360 nan 0.000 0.459 243 A N 1.297 124.079 122.820 -0.063 0.000 1.902 243 A HA -0.187 4.136 4.320 0.004 0.000 0.217 243 A C 2.182 179.699 177.584 -0.113 0.000 1.181 243 A CA 1.199 53.190 52.037 -0.075 0.000 0.623 243 A CB -0.450 18.520 19.000 -0.049 0.000 0.818 243 A HN 0.292 nan 8.150 nan 0.000 0.443 244 I N 0.651 121.155 120.570 -0.110 0.000 2.252 244 I HA -0.214 3.958 4.170 0.004 0.000 0.245 244 I C 1.766 177.794 176.117 -0.148 0.000 1.102 244 I CA 1.903 63.121 61.300 -0.136 0.000 1.385 244 I CB -0.809 37.114 38.000 -0.128 0.000 1.064 244 I HN 0.407 nan 8.210 nan 0.000 0.414 245 N N 0.352 118.976 118.700 -0.126 0.000 2.084 245 N HA -0.188 4.554 4.740 0.004 0.000 0.190 245 N C 2.056 177.477 175.510 -0.149 0.000 1.030 245 N CA 1.431 54.406 53.050 -0.124 0.000 0.849 245 N CB -0.253 38.176 38.487 -0.096 0.000 1.012 245 N HN 0.420 nan 8.380 nan 0.000 0.423 246 L N 1.085 122.207 121.223 -0.169 0.000 2.083 246 L HA -0.164 4.178 4.340 0.004 0.000 0.209 246 L C 1.953 178.651 176.870 -0.287 0.000 1.083 246 L CA 1.189 55.883 54.840 -0.243 0.000 0.752 246 L CB -0.422 41.459 42.059 -0.296 0.000 0.899 246 L HN 0.198 nan 8.230 nan 0.000 0.433 247 T N -0.106 114.302 114.554 -0.243 0.000 2.720 247 T HA -0.217 4.136 4.350 0.004 0.000 0.268 247 T C 1.813 176.386 174.700 -0.211 0.000 1.037 247 T CA 1.638 63.600 62.100 -0.230 0.000 1.144 247 T CB -0.086 68.668 68.868 -0.191 0.000 0.864 247 T HN 0.372 nan 8.240 nan 0.000 0.444 248 K N 0.617 120.899 120.400 -0.196 0.000 2.097 248 K HA -0.031 4.292 4.320 0.004 0.000 0.205 248 K C 2.538 179.041 176.600 -0.163 0.000 1.050 248 K CA 0.844 57.024 56.287 -0.179 0.000 0.938 248 K CB -0.136 32.263 32.500 -0.168 0.000 0.718 248 K HN 0.203 nan 8.250 nan 0.000 0.442 249 R N 1.141 121.546 120.500 -0.158 0.000 2.075 249 R HA -0.131 4.212 4.340 0.004 0.000 0.232 249 R C 2.344 178.599 176.300 -0.076 0.000 1.126 249 R CA 0.980 57.008 56.100 -0.120 0.000 0.963 249 R CB -0.237 30.011 30.300 -0.087 0.000 0.858 249 R HN 0.082 nan 8.270 nan 0.000 0.435 250 L N 0.953 122.076 121.223 -0.167 0.000 2.012 250 L HA -0.156 4.186 4.340 0.004 0.000 0.210 250 L C 1.982 178.761 176.870 -0.152 0.000 1.073 250 L CA 1.568 56.286 54.840 -0.204 0.000 0.748 250 L CB -0.720 41.090 42.059 -0.415 0.000 0.891 250 L HN 0.218 nan 8.230 nan 0.000 0.431 251 L N -0.162 120.969 121.223 -0.153 0.000 2.079 251 L HA -0.204 4.138 4.340 0.004 0.000 0.210 251 L C 2.887 179.684 176.870 -0.120 0.000 1.081 251 L CA 2.059 56.826 54.840 -0.123 0.000 0.752 251 L CB -1.345 40.642 42.059 -0.121 0.000 0.896 251 L HN 0.669 nan 8.230 nan 0.000 0.433 252 S N -2.228 113.379 115.700 -0.155 0.000 2.442 252 S HA -0.207 4.265 4.470 0.004 0.000 0.236 252 S C 1.798 176.229 174.600 -0.281 0.000 1.007 252 S CA 0.909 58.972 58.200 -0.228 0.000 0.965 252 S CB -0.736 62.276 63.200 -0.314 0.000 0.773 252 S HN 0.519 nan 8.310 nan 0.000 0.504 253 Y N 1.240 121.423 120.300 -0.195 0.000 2.457 253 Y HA 0.500 5.052 4.550 0.003 0.000 0.263 253 Y C 0.620 176.373 175.900 -0.245 0.000 1.164 253 Y CA -0.416 57.546 58.100 -0.229 0.000 1.274 253 Y CB 0.180 38.403 38.460 -0.396 0.000 1.097 253 Y HN 0.194 nan 8.280 nan 0.000 0.523 254 L N 2.252 123.431 121.223 -0.075 0.000 2.334 254 L HA 0.465 4.807 4.340 0.004 0.000 0.273 254 L C -2.388 174.458 176.870 -0.041 0.000 1.013 254 L CA -2.316 52.478 54.840 -0.076 0.000 0.816 254 L CB 1.742 43.741 42.059 -0.101 0.000 1.278 254 L HN -0.227 nan 8.230 nan 0.000 0.431 255 P HA 0.175 nan 4.420 nan 0.000 0.276 255 P C -0.013 177.299 177.300 0.021 0.000 1.252 255 P CA -0.450 62.671 63.100 0.036 0.000 0.802 255 P CB 1.311 33.070 31.700 0.099 0.000 1.035 256 S N -0.117 115.612 115.700 0.049 0.000 2.423 256 S HA -0.039 4.433 4.470 0.004 0.000 0.231 256 S C 1.060 175.716 174.600 0.093 0.000 1.014 256 S CA 0.849 59.083 58.200 0.057 0.000 0.965 256 S CB -0.539 62.698 63.200 0.063 0.000 0.785 256 S HN 0.697 nan 8.310 nan 0.000 0.495 257 N N -0.978 117.809 118.700 0.144 0.000 3.449 257 N HA 0.162 4.905 4.740 0.004 0.000 0.312 257 N C -0.245 175.426 175.510 0.268 0.000 1.557 257 N CA -0.713 52.475 53.050 0.231 0.000 0.864 257 N CB 0.050 38.617 38.487 0.134 0.000 1.799 257 N HN -0.242 nan 8.380 nan 0.000 0.554 258 N N -0.160 118.637 118.700 0.161 0.000 2.061 258 N HA -0.021 4.722 4.740 0.004 0.000 0.193 258 N C 1.182 176.691 175.510 -0.001 0.000 1.030 258 N CA 1.745 54.787 53.050 -0.013 0.000 0.856 258 N CB -0.292 38.155 38.487 -0.068 0.000 1.023 258 N HN 0.467 nan 8.380 nan 0.000 0.424 259 M N 0.231 119.845 119.600 0.023 0.000 2.561 259 M HA 0.177 4.659 4.480 0.004 0.000 0.238 259 M C 0.004 176.325 176.300 0.035 0.000 1.131 259 M CA 0.218 55.529 55.300 0.017 0.000 1.046 259 M CB -0.684 31.924 32.600 0.013 0.000 1.532 259 M HN -0.073 nan 8.290 nan 0.000 0.497 260 E N 1.472 121.708 120.200 0.060 0.000 2.214 260 E HA 0.268 4.621 4.350 0.004 0.000 0.274 260 E C -0.421 176.222 176.600 0.073 0.000 0.977 260 E CA -0.314 56.124 56.400 0.064 0.000 0.827 260 E CB 1.518 31.262 29.700 0.073 0.000 1.130 260 E HN 0.218 nan 8.360 nan 0.000 0.394 261 E N 3.844 124.083 120.200 0.065 0.000 2.277 261 E HA 0.299 4.652 4.350 0.004 0.000 0.274 261 E C -2.087 174.564 176.600 0.085 0.000 1.022 261 E CA -2.127 54.317 56.400 0.073 0.000 0.853 261 E CB 0.770 30.508 29.700 0.064 0.000 1.086 261 E HN 0.217 nan 8.360 nan 0.000 0.397 262 P HA 0.062 nan 4.420 nan 0.000 0.267 262 P C -2.436 174.921 177.300 0.095 0.000 1.200 262 P CA -1.031 62.126 63.100 0.094 0.000 0.772 262 P CB -0.137 31.635 31.700 0.120 0.000 0.855 263 P HA 0.015 nan 4.420 nan 0.000 0.267 263 P C -0.693 176.662 177.300 0.092 0.000 1.205 263 P CA 0.175 63.314 63.100 0.065 0.000 0.765 263 P CB 0.235 31.937 31.700 0.004 0.000 0.828 264 Y N 4.591 124.895 120.300 0.008 0.000 2.307 264 Y HA 0.416 4.968 4.550 0.004 0.000 0.324 264 Y C 0.371 176.267 175.900 -0.007 0.000 1.238 264 Y CA 0.075 58.183 58.100 0.014 0.000 1.280 264 Y CB 0.620 39.093 38.460 0.023 0.000 1.248 264 Y HN 0.332 nan 8.280 nan 0.000 0.508 265 I N 0.933 120.962 120.570 -0.901 0.000 2.674 265 I HA 0.030 4.203 4.170 0.004 0.000 0.198 265 I C -0.186 175.512 176.117 -0.698 0.000 0.416 265 I CA -0.584 60.330 61.300 -0.643 0.000 3.214 265 I CB 0.161 37.962 38.000 -0.332 0.000 1.506 265 I HN 0.630 nan 8.210 nan 0.000 0.537 266 D N 3.359 123.534 120.400 -0.376 0.000 2.719 266 D HA -0.154 4.488 4.640 0.004 0.000 0.265 266 D C 0.431 176.635 176.300 -0.161 0.000 1.360 266 D CA 0.620 54.493 54.000 -0.212 0.000 1.438 266 D CB -0.733 39.992 40.800 -0.125 0.000 1.158 266 D HN 0.501 nan 8.370 nan 0.000 0.537 267 T N 2.047 116.538 114.554 -0.104 0.000 2.465 267 T HA -0.173 4.180 4.350 0.004 0.000 0.477 267 T C 1.030 175.782 174.700 0.086 0.000 0.908 267 T CA 0.523 62.674 62.100 0.085 0.000 3.930 267 T CB -1.505 67.412 68.868 0.080 0.000 0.568 267 T HN 0.539 nan 8.240 nan 0.000 0.200 268 G N 4.067 112.946 108.800 0.132 0.000 2.686 268 G HA2 0.096 4.059 3.960 0.004 0.000 0.280 268 G HA3 0.096 4.059 3.960 0.004 0.000 0.280 268 G C 0.846 175.814 174.900 0.113 0.000 0.666 268 G CA -0.094 45.078 45.100 0.120 0.000 2.114 268 G HN 0.763 nan 8.290 nan 0.000 0.553 269 D N 2.152 122.598 120.400 0.077 0.000 2.149 269 D HA -0.051 4.592 4.640 0.004 0.000 0.206 269 D C -0.496 175.835 176.300 0.051 0.000 0.967 269 D CA 0.548 54.584 54.000 0.061 0.000 0.848 269 D CB -0.780 40.048 40.800 0.046 0.000 0.998 269 D HN 0.367 nan 8.370 nan 0.000 0.474 270 P HA 0.053 nan 4.420 nan 0.000 0.310 270 P C 0.620 177.948 177.300 0.047 0.000 1.512 270 P CA 0.296 63.421 63.100 0.041 0.000 0.753 270 P CB -0.221 31.502 31.700 0.039 0.000 1.608 271 A N -0.174 122.678 122.820 0.053 0.000 1.969 271 A HA -0.116 4.206 4.320 0.004 0.000 0.218 271 A C 1.084 178.692 177.584 0.039 0.000 1.169 271 A CA 0.757 52.827 52.037 0.055 0.000 0.635 271 A CB -0.798 18.239 19.000 0.062 0.000 0.810 271 A HN 0.226 nan 8.150 nan 0.000 0.445 272 D N -0.001 120.418 120.400 0.030 0.000 2.317 272 D HA 0.339 4.981 4.640 0.004 0.000 0.252 272 D C 0.277 176.585 176.300 0.013 0.000 1.174 272 D CA -0.013 53.998 54.000 0.019 0.000 0.866 272 D CB -0.003 40.806 40.800 0.015 0.000 1.127 272 D HN 0.279 nan 8.370 nan 0.000 0.467 273 R N 2.397 122.901 120.500 0.006 0.000 1.264 273 R HA -0.239 4.103 4.340 0.004 0.000 0.399 273 R C -1.009 175.293 176.300 0.004 0.000 1.349 273 R CA 0.419 56.517 56.100 -0.003 0.000 1.378 273 R CB -0.157 30.136 30.300 -0.011 0.000 3.790 273 R HN 0.699 nan 8.270 nan 0.000 0.471 274 D N 2.383 122.783 120.400 0.000 0.000 2.341 274 D HA 0.386 5.029 4.640 0.004 0.000 0.245 274 D C -0.412 175.887 176.300 -0.002 0.000 1.106 274 D CA 0.410 54.416 54.000 0.010 0.000 0.905 274 D CB 1.191 42.001 40.800 0.016 0.000 1.202 274 D HN 0.641 nan 8.370 nan 0.000 0.426 275 A N 3.311 126.138 122.820 0.010 0.000 2.492 275 A HA 0.350 4.672 4.320 0.004 0.000 0.254 275 A C 0.940 178.520 177.584 -0.008 0.000 1.091 275 A CA -0.213 51.826 52.037 0.004 0.000 0.768 275 A CB -0.402 18.609 19.000 0.018 0.000 1.028 275 A HN 0.691 nan 8.150 nan 0.000 0.498 276 T N 1.615 116.154 114.554 -0.024 0.000 2.704 276 T HA 0.355 4.708 4.350 0.004 0.000 0.389 276 T C 1.761 176.442 174.700 -0.031 0.000 1.067 276 T CA 1.083 63.157 62.100 -0.044 0.000 1.082 276 T CB -0.186 68.654 68.868 -0.046 0.000 1.171 276 T HN 2.124 nan 8.240 nan 0.000 0.518 277 G N -1.262 107.513 108.800 -0.043 0.000 2.234 277 G HA2 -0.305 3.658 3.960 0.004 0.000 0.260 277 G HA3 -0.305 3.658 3.960 0.004 0.000 0.260 277 G C 1.105 175.991 174.900 -0.024 0.000 0.987 277 G CA 0.610 45.695 45.100 -0.024 0.000 0.625 277 G HN 0.712 nan 8.290 nan 0.000 0.532 278 V N 2.079 121.968 119.914 -0.043 0.000 2.343 278 V HA -0.085 4.037 4.120 0.004 0.000 0.247 278 V C 2.756 178.806 176.094 -0.073 0.000 1.051 278 V CA 2.941 65.229 62.300 -0.021 0.000 1.036 278 V CB -0.054 31.750 31.823 -0.033 0.000 0.654 278 V HN 0.716 nan 8.190 nan 0.000 0.451 279 E N -0.898 119.180 120.200 -0.203 0.000 2.478 279 E HA -0.207 4.146 4.350 0.004 0.000 0.198 279 E C 1.681 178.228 176.600 -0.087 0.000 1.046 279 E CA 0.771 57.040 56.400 -0.220 0.000 0.870 279 E CB -0.367 29.166 29.700 -0.279 0.000 0.818 279 E HN 0.659 nan 8.360 nan 0.000 0.527 280 Q N 0.211 119.977 119.800 -0.057 0.000 2.331 280 Q HA 0.062 4.404 4.340 0.004 0.000 0.203 280 Q C 2.116 178.105 176.000 -0.019 0.000 0.944 280 Q CA 0.348 56.133 55.803 -0.030 0.000 0.892 280 Q CB 0.095 28.823 28.738 -0.017 0.000 0.983 280 Q HN 0.351 nan 8.270 nan 0.000 0.482 281 I N 0.445 121.006 120.570 -0.016 0.000 2.394 281 I HA -0.083 4.090 4.170 0.004 0.000 0.251 281 I C 1.008 177.025 176.117 -0.167 0.000 1.136 281 I CA 0.556 61.840 61.300 -0.028 0.000 1.425 281 I CB -0.542 37.467 38.000 0.016 0.000 1.079 281 I HN -0.155 nan 8.210 nan 0.000 0.425 282 V N 3.955 123.725 119.914 -0.240 0.000 2.427 282 V HA 0.153 4.276 4.120 0.004 0.000 0.268 282 V C -1.688 174.331 176.094 -0.125 0.000 1.046 282 V CA -1.210 60.870 62.300 -0.365 0.000 0.970 282 V CB 0.283 31.940 31.823 -0.277 0.000 1.001 282 V HN 0.135 nan 8.190 nan 0.000 0.476 283 P HA 0.061 nan 4.420 nan 0.000 0.272 283 P C 0.717 178.026 177.300 0.015 0.000 1.248 283 P CA -0.188 62.920 63.100 0.013 0.000 0.799 283 P CB 0.442 32.180 31.700 0.063 0.000 0.997 284 N N 0.562 119.277 118.700 0.025 0.000 2.007 284 N HA -0.175 4.568 4.740 0.004 0.000 0.197 284 N C -0.026 175.505 175.510 0.035 0.000 1.050 284 N CA 1.771 54.837 53.050 0.026 0.000 0.856 284 N CB -1.249 37.254 38.487 0.026 0.000 1.050 284 N HN 0.504 nan 8.380 nan 0.000 0.423 285 D N -2.468 117.957 120.400 0.042 0.000 2.340 285 D HA 0.585 5.228 4.640 0.004 0.000 0.240 285 D C -0.134 176.203 176.300 0.061 0.000 1.001 285 D CA -0.786 53.244 54.000 0.050 0.000 0.888 285 D CB 1.423 42.251 40.800 0.047 0.000 1.310 285 D HN 0.317 nan 8.370 nan 0.000 0.474 286 A N 0.814 123.675 122.820 0.068 0.000 2.276 286 A HA 0.253 4.576 4.320 0.004 0.000 0.205 286 A C 1.643 179.270 177.584 0.072 0.000 1.234 286 A CA 1.052 53.135 52.037 0.077 0.000 0.797 286 A CB -1.081 17.966 19.000 0.079 0.000 0.769 286 A HN 0.666 nan 8.150 nan 0.000 0.491 287 A N -0.831 122.027 122.820 0.063 0.000 2.095 287 A HA 0.250 4.572 4.320 0.004 0.000 0.212 287 A C 1.024 178.638 177.584 0.051 0.000 1.162 287 A CA 0.387 52.455 52.037 0.052 0.000 0.753 287 A CB 0.065 19.091 19.000 0.044 0.000 0.840 287 A HN 0.344 nan 8.150 nan 0.000 0.468 288 K N 1.475 121.914 120.400 0.065 0.000 2.227 288 K HA 0.367 4.689 4.320 0.004 0.000 0.280 288 K C -2.573 174.094 176.600 0.113 0.000 1.041 288 K CA -2.213 54.117 56.287 0.072 0.000 0.905 288 K CB 1.438 33.980 32.500 0.070 0.000 1.068 288 K HN 0.223 nan 8.250 nan 0.000 0.470 289 P HA 0.200 nan 4.420 nan 0.000 0.279 289 P C -1.440 175.942 177.300 0.137 0.000 1.276 289 P CA -0.319 62.804 63.100 0.039 0.000 0.801 289 P CB 0.593 32.259 31.700 -0.056 0.000 1.127 290 Y N -3.394 116.884 120.300 -0.036 0.000 2.641 290 Y HA 0.452 5.005 4.550 0.004 0.000 0.333 290 Y C -0.932 174.933 175.900 -0.058 0.000 1.174 290 Y CA -1.463 56.618 58.100 -0.033 0.000 1.057 290 Y CB 0.145 38.593 38.460 -0.020 0.000 1.322 290 Y HN 0.149 nan 8.280 nan 0.000 0.457 291 N N 2.366 121.068 118.700 0.004 0.000 2.401 291 N HA 0.056 4.799 4.740 0.004 0.000 0.255 291 N C 0.543 176.008 175.510 -0.075 0.000 1.110 291 N CA -0.193 52.797 53.050 -0.100 0.000 0.949 291 N CB 1.295 39.762 38.487 -0.032 0.000 1.110 291 N HN 0.999 nan 8.380 nan 0.000 0.490 292 M N 4.524 123.978 119.600 -0.243 0.000 2.279 292 M HA -0.025 4.457 4.480 0.004 0.000 0.264 292 M C 1.395 177.536 176.300 -0.266 0.000 1.062 292 M CA 1.495 56.696 55.300 -0.165 0.000 1.099 292 M CB 0.024 32.470 32.600 -0.257 0.000 1.394 292 M HN 0.488 nan 8.290 nan 0.000 0.426 293 R N -0.605 119.657 120.500 -0.397 0.000 2.148 293 R HA -0.140 4.203 4.340 0.004 0.000 0.227 293 R C 2.114 177.816 176.300 -0.997 0.000 1.103 293 R CA 1.528 57.155 56.100 -0.789 0.000 0.983 293 R CB -0.448 29.384 30.300 -0.780 0.000 0.874 293 R HN 0.527 nan 8.270 nan 0.000 0.451 294 E N 0.964 120.911 120.200 -0.421 0.000 2.110 294 E HA -0.151 4.201 4.350 0.004 0.000 0.193 294 E C 1.798 178.369 176.600 -0.048 0.000 0.988 294 E CA 1.032 57.374 56.400 -0.098 0.000 0.804 294 E CB 0.056 29.794 29.700 0.062 0.000 0.745 294 E HN 0.287 nan 8.360 nan 0.000 0.458 295 I N 1.270 121.802 120.570 -0.062 0.000 2.286 295 I HA -0.201 3.972 4.170 0.004 0.000 0.245 295 I C 2.488 178.582 176.117 -0.038 0.000 1.104 295 I CA 0.546 61.858 61.300 0.021 0.000 1.397 295 I CB -0.439 37.584 38.000 0.039 0.000 1.072 295 I HN 0.325 nan 8.210 nan 0.000 0.417 296 I N 0.525 120.968 120.570 -0.211 0.000 2.315 296 I HA -0.296 3.877 4.170 0.004 0.000 0.248 296 I C 2.482 178.560 176.117 -0.064 0.000 1.117 296 I CA 2.024 63.195 61.300 -0.216 0.000 1.404 296 I CB -1.052 36.660 38.000 -0.479 0.000 1.071 296 I HN 0.132 nan 8.210 nan 0.000 0.419 297 Y N 2.362 122.625 120.300 -0.063 0.000 2.151 297 Y HA -0.163 4.389 4.550 0.004 0.000 0.284 297 Y C 2.706 178.623 175.900 0.028 0.000 1.166 297 Y CA 1.388 59.487 58.100 -0.001 0.000 1.163 297 Y CB -1.023 37.446 38.460 0.015 0.000 0.974 297 Y HN 0.232 nan 8.280 nan 0.000 0.511 298 K N -0.151 120.363 120.400 0.191 0.000 2.288 298 K HA -0.034 4.289 4.320 0.004 0.000 0.201 298 K C 1.958 178.624 176.600 0.109 0.000 1.048 298 K CA 0.999 57.365 56.287 0.132 0.000 0.956 298 K CB -0.229 32.338 32.500 0.112 0.000 0.746 298 K HN 0.391 nan 8.250 nan 0.000 0.461 299 I N 1.111 121.744 120.570 0.106 0.000 2.400 299 I HA -0.109 4.064 4.170 0.004 0.000 0.248 299 I C 1.302 177.483 176.117 0.106 0.000 1.109 299 I CA 0.171 61.532 61.300 0.101 0.000 1.425 299 I CB -0.047 38.009 38.000 0.093 0.000 1.094 299 I HN -0.146 nan 8.210 nan 0.000 0.425 300 V N -1.170 118.817 119.914 0.121 0.000 3.170 300 V HA 0.257 4.379 4.120 0.004 0.000 0.309 300 V C -0.281 175.898 176.094 0.141 0.000 1.071 300 V CA -0.989 61.399 62.300 0.147 0.000 1.063 300 V CB 0.541 32.478 31.823 0.190 0.000 1.123 300 V HN 0.023 nan 8.190 nan 0.000 0.464 301 D N 1.970 122.454 120.400 0.140 0.000 2.531 301 D HA 0.081 4.723 4.640 0.004 0.000 0.239 301 D C 0.877 177.240 176.300 0.106 0.000 1.144 301 D CA 1.492 55.557 54.000 0.109 0.000 0.869 301 D CB -0.439 40.419 40.800 0.096 0.000 1.160 301 D HN 0.875 nan 8.370 nan 0.000 0.484 302 N N 1.412 120.157 118.700 0.076 0.000 2.653 302 N HA -0.277 4.466 4.740 0.004 0.000 0.248 302 N C 1.059 176.607 175.510 0.063 0.000 1.154 302 N CA 0.738 53.822 53.050 0.057 0.000 0.780 302 N CB -0.832 37.679 38.487 0.039 0.000 1.155 302 N HN 0.741 nan 8.380 nan 0.000 0.570 303 G N -1.174 107.691 108.800 0.108 0.000 2.168 303 G HA2 -0.363 3.600 3.960 0.004 0.000 0.263 303 G HA3 -0.363 3.600 3.960 0.004 0.000 0.263 303 G C -0.217 174.780 174.900 0.163 0.000 0.977 303 G CA 0.495 45.675 45.100 0.135 0.000 0.659 303 G HN 0.439 nan 8.290 nan 0.000 0.533 304 E N -0.577 119.733 120.200 0.183 0.000 2.344 304 E HA 0.543 4.896 4.350 0.004 0.000 0.270 304 E C -0.591 176.246 176.600 0.395 0.000 1.021 304 E CA -0.153 56.385 56.400 0.230 0.000 0.887 304 E CB 0.987 30.809 29.700 0.203 0.000 0.997 304 E HN 0.348 nan 8.360 nan 0.000 0.429 305 F N 3.558 123.619 119.950 0.185 0.000 2.630 305 F HA 0.233 4.763 4.527 0.005 0.000 0.325 305 F C -1.727 174.141 175.800 0.113 0.000 1.184 305 F CA -1.148 56.949 58.000 0.163 0.000 1.011 305 F CB 1.022 40.154 39.000 0.220 0.000 1.268 305 F HN 0.225 nan 8.300 nan 0.000 0.480 306 L N 6.232 127.141 121.223 -0.523 0.000 2.287 306 L HA 0.439 4.782 4.340 0.004 0.000 0.280 306 L C -0.179 176.243 176.870 -0.747 0.000 1.055 306 L CA 0.020 54.606 54.840 -0.423 0.000 0.863 306 L CB 0.564 42.460 42.059 -0.272 0.000 1.245 306 L HN 0.691 nan 8.230 nan 0.000 0.432 307 E N 3.277 123.086 120.200 -0.652 0.000 2.257 307 E HA 0.284 4.637 4.350 0.004 0.000 0.278 307 E C -0.978 175.436 176.600 -0.311 0.000 1.049 307 E CA -0.400 55.651 56.400 -0.582 0.000 0.876 307 E CB 0.988 30.560 29.700 -0.213 0.000 1.035 307 E HN 0.502 nan 8.360 nan 0.000 0.419 308 V N 4.791 124.441 119.914 -0.440 0.000 2.644 308 V HA 0.068 4.191 4.120 0.004 0.000 0.295 308 V C 0.283 176.184 176.094 -0.323 0.000 1.053 308 V CA -0.061 61.899 62.300 -0.568 0.000 0.987 308 V CB 1.048 32.661 31.823 -0.349 0.000 1.006 308 V HN 0.995 nan 8.190 nan 0.000 0.472 309 H N 0.955 119.789 119.070 -0.394 0.000 2.741 309 H HA -0.237 4.322 4.556 0.004 0.000 0.305 309 H C 1.836 177.092 175.328 -0.119 0.000 1.169 309 H CA 0.852 56.822 56.048 -0.131 0.000 1.144 309 H CB -0.345 29.462 29.762 0.075 0.000 1.397 309 H HN 0.721 nan 8.280 nan 0.000 0.409 310 K N 0.135 120.472 120.400 -0.105 0.000 2.044 310 K HA -0.206 4.117 4.320 0.004 0.000 0.210 310 K C 1.078 177.492 176.600 -0.310 0.000 1.049 310 K CA 2.135 58.288 56.287 -0.223 0.000 0.927 310 K CB -0.043 32.276 32.500 -0.301 0.000 0.713 310 K HN 0.630 nan 8.250 nan 0.000 0.443 311 H N -2.647 116.452 119.070 0.048 0.000 2.529 311 H HA 0.121 4.679 4.556 0.004 0.000 0.277 311 H C -0.937 174.451 175.328 0.101 0.000 1.004 311 H CA -0.176 55.899 56.048 0.046 0.000 1.167 311 H CB 0.146 29.932 29.762 0.039 0.000 1.445 311 H HN 0.219 nan 8.280 nan 0.000 0.554 312 W N 0.842 122.104 121.300 -0.063 0.000 2.666 312 W HA 0.548 5.210 4.660 0.004 0.000 0.334 312 W C -0.342 176.067 176.519 -0.182 0.000 1.051 312 W CA -0.983 56.280 57.345 -0.136 0.000 1.224 312 W CB 0.929 30.250 29.460 -0.232 0.000 1.405 312 W HN 0.029 nan 8.180 nan 0.000 0.513 313 A N 4.387 126.730 122.820 -0.795 0.000 2.415 313 A HA -0.321 4.002 4.320 0.004 0.000 0.292 313 A C 1.185 178.510 177.584 -0.433 0.000 1.452 313 A CA 1.523 53.112 52.037 -0.747 0.000 0.750 313 A CB -1.630 16.699 19.000 -1.119 0.000 1.099 313 A HN 0.834 nan 8.150 nan 0.000 0.391 314 Q N -0.564 119.025 119.800 -0.352 0.000 2.561 314 Q HA -0.195 4.148 4.340 0.004 0.000 0.217 314 Q C 1.659 177.474 176.000 -0.309 0.000 0.980 314 Q CA 1.343 56.969 55.803 -0.295 0.000 0.927 314 Q CB -0.337 28.241 28.738 -0.266 0.000 0.980 314 Q HN 1.106 nan 8.270 nan 0.000 0.525 315 N N -0.074 118.426 118.700 -0.332 0.000 2.512 315 N HA -0.002 4.740 4.740 0.004 0.000 0.183 315 N C 0.215 175.602 175.510 -0.204 0.000 1.073 315 N CA 0.381 53.278 53.050 -0.256 0.000 0.911 315 N CB 0.215 38.624 38.487 -0.130 0.000 0.964 315 N HN 0.104 nan 8.380 nan 0.000 0.447 316 I N 0.666 121.109 120.570 -0.211 0.000 2.647 316 I HA 0.380 4.552 4.170 0.004 0.000 0.295 316 I C -0.807 175.202 176.117 -0.179 0.000 1.078 316 I CA -1.022 60.171 61.300 -0.179 0.000 1.048 316 I CB 2.479 40.388 38.000 -0.152 0.000 1.239 316 I HN -0.066 nan 8.210 nan 0.000 0.421 317 I N 5.360 125.832 120.570 -0.164 0.000 2.378 317 I HA 0.524 4.696 4.170 0.004 0.000 0.291 317 I C -0.742 175.281 176.117 -0.155 0.000 0.992 317 I CA -0.803 60.413 61.300 -0.141 0.000 1.154 317 I CB 2.049 39.956 38.000 -0.155 0.000 1.315 317 I HN 0.166 nan 8.210 nan 0.000 0.448 318 V N 4.733 124.521 119.914 -0.210 0.000 2.760 318 V HA 0.951 5.073 4.120 0.004 0.000 0.309 318 V C 0.021 175.720 176.094 -0.659 0.000 1.077 318 V CA -0.154 61.802 62.300 -0.573 0.000 0.910 318 V CB 1.997 33.368 31.823 -0.753 0.000 1.008 318 V HN 1.011 nan 8.190 nan 0.000 0.424 319 G N 3.185 111.475 108.800 -0.850 0.000 2.320 319 G HA2 0.533 4.496 3.960 0.004 0.000 0.296 319 G HA3 0.533 4.496 3.960 0.004 0.000 0.296 319 G C -2.020 172.570 174.900 -0.518 0.000 1.306 319 G CA -0.614 43.965 45.100 -0.870 0.000 0.836 319 G HN 0.344 nan 8.290 nan 0.000 0.517 320 F N 0.431 120.213 119.950 -0.279 0.000 2.470 320 F HA 0.902 5.432 4.527 0.004 0.000 0.329 320 F C 0.803 176.511 175.800 -0.153 0.000 1.072 320 F CA 0.188 58.071 58.000 -0.194 0.000 0.989 320 F CB 2.211 40.817 39.000 -0.656 0.000 1.193 320 F HN 0.915 nan 8.300 nan 0.000 0.481 321 A N 2.024 125.049 122.820 0.342 0.000 2.536 321 A HA 0.866 5.189 4.320 0.004 0.000 0.293 321 A C -1.343 176.513 177.584 0.453 0.000 1.119 321 A CA -1.024 51.277 52.037 0.441 0.000 0.654 321 A CB 1.696 20.973 19.000 0.461 0.000 1.291 321 A HN 0.709 nan 8.150 nan 0.000 0.439 322 R N -0.292 120.429 120.500 0.367 0.000 2.686 322 R HA 0.712 5.054 4.340 0.004 0.000 0.286 322 R C -1.539 174.886 176.300 0.208 0.000 0.969 322 R CA -0.502 55.761 56.100 0.271 0.000 0.898 322 R CB 1.925 32.339 30.300 0.191 0.000 1.183 322 R HN 0.584 nan 8.270 nan 0.000 0.456 323 I N 2.287 122.970 120.570 0.190 0.000 2.439 323 I HA 0.233 4.405 4.170 0.004 0.000 0.283 323 I C 0.188 176.398 176.117 0.154 0.000 1.023 323 I CA -0.288 61.108 61.300 0.160 0.000 1.100 323 I CB 1.866 39.961 38.000 0.158 0.000 1.238 323 I HN 0.972 nan 8.210 nan 0.000 0.445 324 A N 4.551 127.453 122.820 0.136 0.000 2.872 324 A HA -0.114 4.208 4.320 0.004 0.000 0.273 324 A C 1.389 179.107 177.584 0.223 0.000 1.442 324 A CA 1.127 53.255 52.037 0.152 0.000 0.801 324 A CB -1.846 17.239 19.000 0.142 0.000 1.031 324 A HN 1.813 nan 8.150 nan 0.000 0.582 325 G N -2.068 106.817 108.800 0.141 0.000 2.241 325 G HA2 -0.271 3.692 3.960 0.004 0.000 0.244 325 G HA3 -0.271 3.692 3.960 0.004 0.000 0.244 325 G C -0.084 174.902 174.900 0.144 0.000 0.998 325 G CA 0.481 45.593 45.100 0.019 0.000 0.621 325 G HN 1.291 nan 8.290 nan 0.000 0.519 326 N N 0.630 119.483 118.700 0.256 0.000 2.456 326 N HA 0.493 5.235 4.740 0.004 0.000 0.288 326 N C 0.442 176.087 175.510 0.226 0.000 1.059 326 N CA -0.247 52.954 53.050 0.252 0.000 0.946 326 N CB 2.107 40.733 38.487 0.232 0.000 1.150 326 N HN 0.131 nan 8.380 nan 0.000 0.479 327 V N 1.671 121.725 119.914 0.234 0.000 2.740 327 V HA 0.161 4.283 4.120 0.004 0.000 0.303 327 V C 0.694 176.972 176.094 0.306 0.000 1.054 327 V CA -0.133 62.349 62.300 0.304 0.000 1.106 327 V CB 0.762 32.763 31.823 0.298 0.000 0.957 327 V HN 0.489 nan 8.190 nan 0.000 0.486 328 V N 1.493 121.627 119.914 0.366 0.000 3.007 328 V HA 1.022 5.145 4.120 0.004 0.000 0.311 328 V C -0.003 176.360 176.094 0.449 0.000 1.120 328 V CA -0.449 62.059 62.300 0.347 0.000 0.980 328 V CB 1.844 33.838 31.823 0.285 0.000 1.033 328 V HN 0.981 nan 8.190 nan 0.000 0.429 329 G N 1.990 111.041 108.800 0.418 0.000 2.415 329 G HA2 0.761 4.723 3.960 0.004 0.000 0.327 329 G HA3 0.761 4.723 3.960 0.004 0.000 0.327 329 G C -1.116 174.069 174.900 0.476 0.000 1.182 329 G CA -0.768 44.643 45.100 0.518 0.000 0.924 329 G HN 0.811 nan 8.290 nan 0.000 0.470 330 I N 1.160 121.990 120.570 0.434 0.000 2.474 330 I HA 0.418 4.590 4.170 0.004 0.000 0.294 330 I C -0.616 175.572 176.117 0.119 0.000 1.005 330 I CA -1.095 60.352 61.300 0.244 0.000 1.113 330 I CB 2.617 40.700 38.000 0.138 0.000 1.289 330 I HN 0.109 nan 8.210 nan 0.000 0.436 331 V N 4.872 124.866 119.914 0.132 0.000 2.409 331 V HA 0.766 4.888 4.120 0.004 0.000 0.290 331 V C -0.218 175.886 176.094 0.018 0.000 1.017 331 V CA -0.477 61.868 62.300 0.076 0.000 0.841 331 V CB 1.235 33.199 31.823 0.235 0.000 1.003 331 V HN 0.812 nan 8.190 nan 0.000 0.426 332 A N 3.912 126.690 122.820 -0.070 0.000 2.393 332 A HA 0.770 5.093 4.320 0.004 0.000 0.306 332 A C -0.393 177.108 177.584 -0.139 0.000 1.050 332 A CA -0.796 51.172 52.037 -0.113 0.000 0.724 332 A CB 1.014 19.911 19.000 -0.171 0.000 1.248 332 A HN 0.809 nan 8.150 nan 0.000 0.424 333 N N 1.307 119.923 118.700 -0.141 0.000 2.508 333 N HA 0.201 4.943 4.740 0.004 0.000 0.264 333 N C -0.227 175.157 175.510 -0.210 0.000 1.216 333 N CA 0.144 53.097 53.050 -0.162 0.000 0.943 333 N CB 0.553 38.947 38.487 -0.156 0.000 1.113 333 N HN 0.753 nan 8.380 nan 0.000 0.447 334 N N 1.502 120.067 118.700 -0.225 0.000 2.558 334 N HA 0.247 4.990 4.740 0.004 0.000 0.242 334 N C -2.137 173.197 175.510 -0.294 0.000 0.979 334 N CA -2.112 50.772 53.050 -0.275 0.000 0.931 334 N CB 1.161 39.499 38.487 -0.248 0.000 1.122 334 N HN 0.296 nan 8.380 nan 0.000 0.508 335 P HA -0.102 nan 4.420 nan 0.000 0.226 335 P C -0.028 177.111 177.300 -0.269 0.000 1.146 335 P CA 1.098 63.976 63.100 -0.370 0.000 0.773 335 P CB 0.216 31.523 31.700 -0.655 0.000 0.772 336 E N -0.772 119.267 120.200 -0.269 0.000 2.489 336 E HA 0.027 4.380 4.350 0.004 0.000 0.193 336 E C 0.078 176.559 176.600 -0.197 0.000 1.057 336 E CA 0.414 56.694 56.400 -0.200 0.000 0.866 336 E CB 0.156 29.745 29.700 -0.186 0.000 0.916 336 E HN 0.324 nan 8.360 nan 0.000 0.500 337 E N 0.150 120.211 120.200 -0.232 0.000 2.265 337 E HA 0.168 4.521 4.350 0.004 0.000 0.262 337 E C -0.443 176.024 176.600 -0.221 0.000 0.889 337 E CA -0.676 55.514 56.400 -0.349 0.000 0.789 337 E CB 0.863 30.268 29.700 -0.491 0.000 1.221 337 E HN 0.147 nan 8.360 nan 0.000 0.414 338 F N 1.325 121.213 119.950 -0.102 0.000 3.069 338 F HA -0.312 4.218 4.527 0.004 0.000 0.285 338 F C 1.250 176.992 175.800 -0.096 0.000 0.827 338 F CA 0.363 58.307 58.000 -0.094 0.000 1.108 338 F CB -1.262 37.675 39.000 -0.105 0.000 1.252 338 F HN 0.863 nan 8.300 nan 0.000 0.483 339 G N -0.323 108.508 108.800 0.051 0.000 2.225 339 G HA2 0.030 3.993 3.960 0.004 0.000 0.267 339 G HA3 0.030 3.993 3.960 0.004 0.000 0.267 339 G C 1.107 175.972 174.900 -0.058 0.000 1.024 339 G CA 0.942 46.032 45.100 -0.016 0.000 0.784 339 G HN 1.992 nan 8.290 nan 0.000 0.507 340 G N -2.046 106.705 108.800 -0.081 0.000 2.184 340 G HA2 -0.116 3.846 3.960 0.004 0.000 0.264 340 G HA3 -0.116 3.846 3.960 0.004 0.000 0.264 340 G C 0.658 175.497 174.900 -0.102 0.000 0.975 340 G CA 0.852 45.879 45.100 -0.121 0.000 0.642 340 G HN 1.788 nan 8.290 nan 0.000 0.536 341 S N 0.175 115.846 115.700 -0.048 0.000 2.562 341 S HA 0.486 4.958 4.470 0.004 0.000 0.281 341 S C 0.654 175.198 174.600 -0.093 0.000 1.333 341 S CA 0.107 58.260 58.200 -0.079 0.000 1.052 341 S CB 1.445 64.628 63.200 -0.029 0.000 0.884 341 S HN 0.872 nan 8.310 nan 0.000 0.506 342 I N 2.080 122.512 120.570 -0.229 0.000 2.472 342 I HA 0.354 4.527 4.170 0.004 0.000 0.290 342 I C -0.077 176.036 176.117 -0.006 0.000 1.016 342 I CA -0.275 60.917 61.300 -0.180 0.000 1.348 342 I CB 0.806 38.608 38.000 -0.329 0.000 1.417 342 I HN 0.465 nan 8.210 nan 0.000 0.521 343 D N 4.533 124.945 120.400 0.019 0.000 2.592 343 D HA 0.334 4.976 4.640 0.004 0.000 0.259 343 D C 1.019 177.322 176.300 0.005 0.000 1.144 343 D CA -0.468 53.539 54.000 0.012 0.000 1.080 343 D CB 1.944 42.735 40.800 -0.015 0.000 1.225 343 D HN 0.624 nan 8.370 nan 0.000 0.619 344 I N 0.495 121.023 120.570 -0.070 0.000 2.202 344 I HA -0.221 3.951 4.170 0.004 0.000 0.242 344 I C 1.471 177.508 176.117 -0.133 0.000 1.091 344 I CA 0.907 62.120 61.300 -0.144 0.000 1.368 344 I CB 0.013 37.789 38.000 -0.373 0.000 1.058 344 I HN 0.312 nan 8.210 nan 0.000 0.410 345 D N 1.020 121.291 120.400 -0.216 0.000 2.117 345 D HA -0.141 4.501 4.640 0.004 0.000 0.197 345 D C 2.228 178.167 176.300 -0.603 0.000 0.987 345 D CA 1.490 55.218 54.000 -0.454 0.000 0.829 345 D CB -0.242 40.110 40.800 -0.746 0.000 0.961 345 D HN 0.334 nan 8.370 nan 0.000 0.460 346 A N 0.972 123.556 122.820 -0.394 0.000 1.902 346 A HA -0.036 4.287 4.320 0.004 0.000 0.217 346 A C 2.302 179.810 177.584 -0.127 0.000 1.181 346 A CA 2.165 54.026 52.037 -0.293 0.000 0.623 346 A CB -0.730 18.160 19.000 -0.182 0.000 0.818 346 A HN 0.233 nan 8.150 nan 0.000 0.443 347 A N -0.085 122.721 122.820 -0.024 0.000 1.933 347 A HA -0.167 4.155 4.320 0.004 0.000 0.218 347 A C 1.788 179.435 177.584 0.104 0.000 1.175 347 A CA 1.867 53.952 52.037 0.081 0.000 0.628 347 A CB -0.535 18.566 19.000 0.168 0.000 0.814 347 A HN 0.459 nan 8.150 nan 0.000 0.444 348 D N -0.372 120.102 120.400 0.124 0.000 2.097 348 D HA -0.157 4.486 4.640 0.004 0.000 0.195 348 D C 1.929 178.376 176.300 0.244 0.000 0.989 348 D CA 1.654 55.789 54.000 0.225 0.000 0.827 348 D CB -0.286 40.735 40.800 0.368 0.000 0.966 348 D HN 0.622 nan 8.370 nan 0.000 0.456 349 K N 0.774 121.274 120.400 0.166 0.000 2.009 349 K HA -0.144 4.178 4.320 0.004 0.000 0.210 349 K C 1.990 178.720 176.600 0.217 0.000 1.049 349 K CA 1.653 58.086 56.287 0.244 0.000 0.929 349 K CB -0.104 32.354 32.500 -0.070 0.000 0.714 349 K HN 0.033 nan 8.250 nan 0.000 0.440 350 A N 0.770 123.647 122.820 0.096 0.000 1.929 350 A HA 0.026 4.348 4.320 0.004 0.000 0.216 350 A C 2.319 179.971 177.584 0.112 0.000 1.176 350 A CA 1.554 53.648 52.037 0.094 0.000 0.628 350 A CB -0.704 18.316 19.000 0.033 0.000 0.816 350 A HN 0.517 nan 8.150 nan 0.000 0.444 351 A N -0.609 122.266 122.820 0.092 0.000 1.898 351 A HA -0.129 4.194 4.320 0.004 0.000 0.216 351 A C 2.276 179.916 177.584 0.093 0.000 1.181 351 A CA 1.524 53.593 52.037 0.054 0.000 0.620 351 A CB -0.469 18.576 19.000 0.074 0.000 0.819 351 A HN 0.336 nan 8.150 nan 0.000 0.442 352 R N -1.149 119.451 120.500 0.167 0.000 2.073 352 R HA -0.120 4.223 4.340 0.004 0.000 0.234 352 R C 1.931 178.361 176.300 0.216 0.000 1.134 352 R CA 1.809 58.017 56.100 0.180 0.000 0.952 352 R CB -1.038 29.404 30.300 0.238 0.000 0.850 352 R HN 0.597 nan 8.270 nan 0.000 0.433 353 F N 0.836 120.855 119.950 0.114 0.000 2.216 353 F HA -0.125 4.406 4.527 0.006 0.000 0.300 353 F C 2.029 177.921 175.800 0.154 0.000 1.085 353 F CA 1.168 59.247 58.000 0.131 0.000 1.326 353 F CB -0.077 38.965 39.000 0.069 0.000 1.027 353 F HN -0.051 nan 8.300 nan 0.000 0.497 354 I N 0.162 120.785 120.570 0.088 0.000 2.233 354 I HA -0.235 3.937 4.170 0.004 0.000 0.243 354 I C 2.440 178.523 176.117 -0.057 0.000 1.093 354 I CA 1.075 62.321 61.300 -0.091 0.000 1.380 354 I CB -0.426 37.392 38.000 -0.304 0.000 1.067 354 I HN 0.024 nan 8.210 nan 0.000 0.413 355 R N 0.051 120.557 120.500 0.009 0.000 2.096 355 R HA -0.181 4.161 4.340 0.004 0.000 0.235 355 R C 2.333 178.651 176.300 0.030 0.000 1.127 355 R CA 1.556 57.671 56.100 0.025 0.000 0.968 355 R CB -0.586 29.741 30.300 0.045 0.000 0.861 355 R HN 0.283 nan 8.270 nan 0.000 0.440 356 F N 1.163 121.091 119.950 -0.036 0.000 2.075 356 F HA -0.257 4.272 4.527 0.004 0.000 0.297 356 F C 2.308 178.176 175.800 0.113 0.000 1.113 356 F CA 1.384 59.413 58.000 0.048 0.000 1.218 356 F CB -0.452 38.545 39.000 -0.006 0.000 0.984 356 F HN -0.057 nan 8.300 nan 0.000 0.472 357 C N 0.517 119.836 119.300 0.032 0.000 2.413 357 C HA -0.220 4.243 4.460 0.004 0.000 0.276 357 C C 2.550 177.513 174.990 -0.046 0.000 1.248 357 C CA 1.729 60.747 59.018 0.000 0.000 1.742 357 C CB -1.345 26.348 27.740 -0.078 0.000 2.017 357 C HN 0.680 nan 8.230 nan 0.000 0.481 358 D N 0.568 120.932 120.400 -0.061 0.000 2.117 358 D HA -0.090 4.553 4.640 0.004 0.000 0.197 358 D C 2.134 178.344 176.300 -0.150 0.000 0.987 358 D CA 1.563 55.528 54.000 -0.058 0.000 0.829 358 D CB -0.152 40.632 40.800 -0.027 0.000 0.961 358 D HN 0.391 nan 8.370 nan 0.000 0.460 359 A N -0.747 121.912 122.820 -0.268 0.000 1.972 359 A HA -0.050 4.273 4.320 0.004 0.000 0.219 359 A C 1.327 178.461 177.584 -0.750 0.000 1.169 359 A CA 0.797 52.528 52.037 -0.510 0.000 0.635 359 A CB -0.645 17.969 19.000 -0.643 0.000 0.810 359 A HN 0.365 nan 8.150 nan 0.000 0.446 360 F N -0.148 119.614 119.950 -0.313 0.000 2.837 360 F HA 0.218 4.747 4.527 0.002 0.000 0.298 360 F C 0.367 176.092 175.800 -0.125 0.000 1.161 360 F CA -0.256 57.589 58.000 -0.259 0.000 1.353 360 F CB -0.643 38.092 39.000 -0.441 0.000 0.951 360 F HN 0.304 nan 8.300 nan 0.000 0.508 361 N N 0.681 119.381 118.700 -0.000 0.000 2.710 361 N HA -0.246 4.496 4.740 0.004 0.000 0.249 361 N C -0.596 174.968 175.510 0.090 0.000 1.059 361 N CA 0.309 53.383 53.050 0.039 0.000 0.720 361 N CB -1.430 37.082 38.487 0.042 0.000 0.983 361 N HN 0.372 nan 8.380 nan 0.000 0.544 362 I N 0.323 120.958 120.570 0.109 0.000 2.304 362 I HA 0.290 4.463 4.170 0.004 0.000 0.291 362 I C -2.005 174.212 176.117 0.166 0.000 1.018 362 I CA -2.095 59.307 61.300 0.170 0.000 1.260 362 I CB 1.114 39.262 38.000 0.247 0.000 1.390 362 I HN -0.210 nan 8.210 nan 0.000 0.475 363 P HA 0.117 nan 4.420 nan 0.000 0.268 363 P C -0.921 176.507 177.300 0.213 0.000 1.208 363 P CA 0.038 63.243 63.100 0.174 0.000 0.777 363 P CB 0.543 32.343 31.700 0.167 0.000 0.875 364 L N 3.417 124.771 121.223 0.219 0.000 2.313 364 L HA 0.455 4.797 4.340 0.004 0.000 0.283 364 L C -0.289 176.731 176.870 0.249 0.000 1.013 364 L CA -0.690 54.316 54.840 0.276 0.000 0.816 364 L CB 1.113 43.386 42.059 0.356 0.000 1.236 364 L HN 0.169 nan 8.230 nan 0.000 0.419 365 I N 2.191 122.908 120.570 0.244 0.000 2.378 365 I HA 0.314 4.486 4.170 0.004 0.000 0.291 365 I C -0.024 176.190 176.117 0.163 0.000 0.992 365 I CA -0.241 61.164 61.300 0.176 0.000 1.154 365 I CB 1.684 39.776 38.000 0.153 0.000 1.315 365 I HN 0.491 nan 8.210 nan 0.000 0.448 366 S N 7.305 123.065 115.700 0.100 0.000 2.433 366 S HA 0.632 5.105 4.470 0.004 0.000 0.310 366 S C -0.159 174.429 174.600 -0.021 0.000 1.097 366 S CA -0.569 57.667 58.200 0.060 0.000 1.103 366 S CB 1.231 64.419 63.200 -0.020 0.000 0.992 366 S HN 0.339 nan 8.310 nan 0.000 0.469 367 L N 3.853 125.045 121.223 -0.053 0.000 2.294 367 L HA 0.530 4.873 4.340 0.004 0.000 0.283 367 L C -0.800 175.984 176.870 -0.143 0.000 1.015 367 L CA -0.811 53.949 54.840 -0.133 0.000 0.831 367 L CB 1.208 43.173 42.059 -0.157 0.000 1.217 367 L HN 0.321 nan 8.230 nan 0.000 0.420 368 V N 1.746 121.559 119.914 -0.168 0.000 2.427 368 V HA 0.454 4.576 4.120 0.004 0.000 0.286 368 V C -0.494 175.504 176.094 -0.160 0.000 1.034 368 V CA -0.291 61.921 62.300 -0.146 0.000 0.893 368 V CB 1.702 33.457 31.823 -0.113 0.000 0.982 368 V HN 0.689 nan 8.190 nan 0.000 0.452 369 D N 2.361 122.673 120.400 -0.146 0.000 2.881 369 D HA 0.202 4.844 4.640 0.004 0.000 0.238 369 D C -0.824 175.375 176.300 -0.168 0.000 1.368 369 D CA 0.001 53.916 54.000 -0.141 0.000 0.871 369 D CB 1.161 41.929 40.800 -0.053 0.000 1.516 369 D HN 0.614 nan 8.370 nan 0.000 0.544 370 T N 1.682 116.112 114.554 -0.206 0.000 2.921 370 T HA 0.515 4.868 4.350 0.004 0.000 0.297 370 T C -2.324 172.230 174.700 -0.244 0.000 1.013 370 T CA -1.687 60.295 62.100 -0.198 0.000 0.990 370 T CB 1.992 70.752 68.868 -0.180 0.000 1.023 370 T HN -0.040 nan 8.240 nan 0.000 0.447 371 P HA 0.324 nan 4.420 nan 0.000 0.245 371 P C 0.811 178.186 177.300 0.124 0.000 1.206 371 P CA 0.607 63.713 63.100 0.010 0.000 0.781 371 P CB 0.254 31.995 31.700 0.070 0.000 0.994 372 G N -0.821 107.966 108.800 -0.022 0.000 2.247 372 G HA2 0.011 3.973 3.960 0.004 0.000 0.229 372 G HA3 0.011 3.973 3.960 0.004 0.000 0.229 372 G C -1.797 172.990 174.900 -0.188 0.000 1.345 372 G CA -0.828 44.259 45.100 -0.022 0.000 1.100 372 G HN -0.005 nan 8.290 nan 0.000 0.473 373 Y N -0.492 119.816 120.300 0.014 0.000 2.496 373 Y HA 0.596 5.149 4.550 0.004 0.000 0.331 373 Y C 0.959 176.831 175.900 -0.047 0.000 1.140 373 Y CA -0.775 57.318 58.100 -0.013 0.000 1.166 373 Y CB 1.906 40.360 38.460 -0.009 0.000 1.249 373 Y HN 0.362 nan 8.280 nan 0.000 0.479 374 V N 5.241 125.197 119.914 0.070 0.000 2.529 374 V HA 0.112 4.235 4.120 0.004 0.000 0.292 374 V C -1.725 174.341 176.094 -0.046 0.000 1.028 374 V CA -1.116 61.144 62.300 -0.066 0.000 1.074 374 V CB 0.008 31.704 31.823 -0.210 0.000 0.958 374 V HN 0.600 nan 8.190 nan 0.000 0.481 375 P HA 0.688 nan 4.420 nan 0.000 0.284 375 P C -0.075 177.160 177.300 -0.108 0.000 1.292 375 P CA -0.037 63.022 63.100 -0.067 0.000 0.800 375 P CB 1.657 33.325 31.700 -0.053 0.000 1.188 376 G N -0.974 107.761 108.800 -0.108 0.000 2.576 376 G HA2 -0.032 3.930 3.960 0.004 0.000 0.686 376 G HA3 -0.032 3.930 3.960 0.004 0.000 0.686 376 G C 0.667 175.445 174.900 -0.203 0.000 1.242 376 G CA -0.006 45.004 45.100 -0.150 0.000 0.819 376 G HN 0.676 nan 8.290 nan 0.000 0.655 377 T N -1.565 112.800 114.554 -0.314 0.000 2.759 377 T HA -0.169 4.183 4.350 0.004 0.000 0.269 377 T C 1.740 176.071 174.700 -0.615 0.000 1.042 377 T CA 2.216 63.938 62.100 -0.629 0.000 1.140 377 T CB -0.245 68.000 68.868 -1.038 0.000 0.864 377 T HN 0.691 nan 8.240 nan 0.000 0.455 378 D N 1.050 121.214 120.400 -0.394 0.000 2.149 378 D HA -0.160 4.482 4.640 0.004 0.000 0.194 378 D C 2.298 178.520 176.300 -0.131 0.000 1.001 378 D CA 1.327 55.190 54.000 -0.228 0.000 0.849 378 D CB -0.214 40.483 40.800 -0.172 0.000 0.939 378 D HN 0.384 nan 8.370 nan 0.000 0.449 379 Q N -0.248 119.474 119.800 -0.130 0.000 2.163 379 Q HA -0.042 4.301 4.340 0.004 0.000 0.198 379 Q C 2.131 178.119 176.000 -0.020 0.000 0.954 379 Q CA 0.673 56.428 55.803 -0.080 0.000 0.851 379 Q CB -0.065 28.622 28.738 -0.086 0.000 0.928 379 Q HN 0.424 nan 8.270 nan 0.000 0.459 380 E N 0.060 120.257 120.200 -0.005 0.000 2.072 380 E HA -0.131 4.221 4.350 0.004 0.000 0.191 380 E C 1.944 178.682 176.600 0.229 0.000 0.985 380 E CA 0.830 57.285 56.400 0.092 0.000 0.801 380 E CB -0.262 29.505 29.700 0.112 0.000 0.750 380 E HN 0.365 nan 8.360 nan 0.000 0.452 381 Y N 1.119 121.410 120.300 -0.015 0.000 2.274 381 Y HA -0.102 4.451 4.550 0.004 0.000 0.290 381 Y C 1.837 177.742 175.900 0.009 0.000 1.145 381 Y CA 0.877 58.974 58.100 -0.005 0.000 1.203 381 Y CB -0.291 38.163 38.460 -0.010 0.000 0.984 381 Y HN -0.006 nan 8.280 nan 0.000 0.533 382 K N -0.633 119.868 120.400 0.168 0.000 2.437 382 K HA 0.279 4.601 4.320 0.004 0.000 0.198 382 K C 0.899 177.583 176.600 0.139 0.000 1.024 382 K CA 0.486 56.837 56.287 0.107 0.000 1.148 382 K CB 0.028 32.545 32.500 0.028 0.000 0.860 382 K HN 0.288 nan 8.250 nan 0.000 0.515 383 G N 2.129 111.018 108.800 0.148 0.000 2.248 383 G HA2 -0.243 3.720 3.960 0.004 0.000 0.263 383 G HA3 -0.243 3.720 3.960 0.004 0.000 0.263 383 G C 0.601 175.655 174.900 0.256 0.000 1.082 383 G CA 0.111 45.329 45.100 0.196 0.000 0.863 383 G HN 0.359 nan 8.290 nan 0.000 0.495 384 I N 0.044 120.676 120.570 0.102 0.000 2.423 384 I HA -0.113 4.059 4.170 0.004 0.000 0.254 384 I C 2.403 178.538 176.117 0.030 0.000 1.151 384 I CA 1.574 62.906 61.300 0.052 0.000 1.421 384 I CB -0.196 37.784 38.000 -0.033 0.000 1.079 384 I HN 0.525 nan 8.210 nan 0.000 0.431 385 I N 0.962 121.540 120.570 0.014 0.000 2.286 385 I HA -0.303 3.870 4.170 0.004 0.000 0.248 385 I C 2.595 178.717 176.117 0.008 0.000 1.115 385 I CA 1.820 63.105 61.300 -0.025 0.000 1.392 385 I CB -0.534 37.458 38.000 -0.015 0.000 1.065 385 I HN 0.370 nan 8.210 nan 0.000 0.418 386 R N -0.258 120.268 120.500 0.044 0.000 2.189 386 R HA -0.012 4.330 4.340 0.004 0.000 0.203 386 R C 1.954 178.241 176.300 -0.022 0.000 1.012 386 R CA 0.752 56.846 56.100 -0.010 0.000 1.015 386 R CB -0.562 29.697 30.300 -0.069 0.000 0.938 386 R HN 0.315 nan 8.270 nan 0.000 0.472 387 H N 0.933 120.015 119.070 0.019 0.000 2.363 387 H HA 0.113 4.672 4.556 0.005 0.000 0.301 387 H C 2.276 177.640 175.328 0.060 0.000 1.074 387 H CA 1.909 57.982 56.048 0.042 0.000 1.354 387 H CB -0.327 29.465 29.762 0.050 0.000 1.397 387 H HN 0.442 nan 8.280 nan 0.000 0.516 388 G N 0.286 109.192 108.800 0.177 0.000 2.442 388 G HA2 -0.268 3.695 3.960 0.004 0.000 0.219 388 G HA3 -0.268 3.695 3.960 0.004 0.000 0.219 388 G C 1.862 176.849 174.900 0.144 0.000 1.141 388 G CA 0.833 46.029 45.100 0.160 0.000 0.763 388 G HN 0.522 nan 8.290 nan 0.000 0.554 389 A N 0.615 123.490 122.820 0.091 0.000 2.070 389 A HA 0.040 4.362 4.320 0.004 0.000 0.220 389 A C 2.252 179.923 177.584 0.146 0.000 1.159 389 A CA 1.773 53.874 52.037 0.108 0.000 0.656 389 A CB -0.285 18.762 19.000 0.077 0.000 0.800 389 A HN 0.417 nan 8.150 nan 0.000 0.453 390 K N -0.849 119.620 120.400 0.114 0.000 2.097 390 K HA -0.082 4.240 4.320 0.004 0.000 0.206 390 K C 1.976 178.663 176.600 0.144 0.000 1.049 390 K CA 1.654 58.001 56.287 0.100 0.000 0.933 390 K CB -0.266 32.267 32.500 0.055 0.000 0.717 390 K HN 0.507 nan 8.250 nan 0.000 0.442 391 M N 0.576 120.267 119.600 0.152 0.000 2.132 391 M HA -0.147 4.336 4.480 0.004 0.000 0.263 391 M C 2.074 178.502 176.300 0.214 0.000 1.065 391 M CA 1.489 56.874 55.300 0.142 0.000 1.122 391 M CB -0.221 32.489 32.600 0.183 0.000 1.365 391 M HN 0.117 nan 8.290 nan 0.000 0.411 392 L N -1.567 119.796 121.223 0.233 0.000 2.083 392 L HA -0.252 4.090 4.340 0.004 0.000 0.209 392 L C 2.468 179.467 176.870 0.215 0.000 1.083 392 L CA 1.538 56.514 54.840 0.226 0.000 0.752 392 L CB -0.786 41.376 42.059 0.171 0.000 0.899 392 L HN 0.291 nan 8.230 nan 0.000 0.433 393 Y N 0.326 120.680 120.300 0.090 0.000 2.163 393 Y HA -0.241 4.311 4.550 0.003 0.000 0.288 393 Y C 2.566 178.503 175.900 0.060 0.000 1.136 393 Y CA 1.290 59.429 58.100 0.065 0.000 1.147 393 Y CB -0.060 38.425 38.460 0.041 0.000 0.987 393 Y HN 0.108 nan 8.280 nan 0.000 0.509 394 A N 0.237 123.249 122.820 0.320 0.000 1.865 394 A HA -0.235 4.088 4.320 0.004 0.000 0.217 394 A C 2.134 179.775 177.584 0.094 0.000 1.191 394 A CA 1.942 54.072 52.037 0.156 0.000 0.623 394 A CB -1.535 17.450 19.000 -0.025 0.000 0.826 394 A HN 0.602 nan 8.150 nan 0.000 0.444 395 F N -0.134 119.880 119.950 0.106 0.000 2.102 395 F HA -0.123 4.407 4.527 0.005 0.000 0.298 395 F C 2.854 178.668 175.800 0.022 0.000 1.105 395 F CA 0.770 58.807 58.000 0.062 0.000 1.239 395 F CB -0.144 38.887 39.000 0.052 0.000 0.991 395 F HN 0.292 nan 8.300 nan 0.000 0.474 396 A N -0.405 122.530 122.820 0.192 0.000 1.972 396 A HA -0.249 4.074 4.320 0.004 0.000 0.219 396 A C 2.050 179.629 177.584 -0.008 0.000 1.169 396 A CA 1.926 53.992 52.037 0.047 0.000 0.635 396 A CB -0.754 18.221 19.000 -0.041 0.000 0.810 396 A HN 0.502 nan 8.150 nan 0.000 0.446 397 E N 0.196 120.386 120.200 -0.018 0.000 2.046 397 E HA 0.114 4.467 4.350 0.004 0.000 0.190 397 E C 1.087 177.707 176.600 0.033 0.000 0.982 397 E CA 0.443 56.830 56.400 -0.021 0.000 0.800 397 E CB -0.250 29.489 29.700 0.066 0.000 0.756 397 E HN 0.527 nan 8.360 nan 0.000 0.449 398 A N 0.665 123.531 122.820 0.077 0.000 2.565 398 A HA 0.010 4.333 4.320 0.004 0.000 0.237 398 A C 0.866 178.491 177.584 0.069 0.000 1.053 398 A CA 0.932 53.016 52.037 0.078 0.000 0.755 398 A CB 0.126 19.204 19.000 0.131 0.000 0.980 398 A HN 0.450 nan 8.150 nan 0.000 0.506 399 T N -0.550 114.030 114.554 0.043 0.000 3.043 399 T HA 0.342 4.694 4.350 0.004 0.000 0.272 399 T C 0.514 175.240 174.700 0.045 0.000 0.990 399 T CA 0.446 62.568 62.100 0.036 0.000 0.897 399 T CB -1.229 67.645 68.868 0.011 0.000 1.111 399 T HN 1.172 nan 8.240 nan 0.000 0.529 400 V N -0.815 119.132 119.914 0.055 0.000 3.441 400 V HA 0.486 4.609 4.120 0.004 0.000 0.300 400 V C -2.702 173.443 176.094 0.086 0.000 1.091 400 V CA -2.423 59.916 62.300 0.066 0.000 1.099 400 V CB -0.412 31.456 31.823 0.075 0.000 1.138 400 V HN -0.039 nan 8.190 nan 0.000 0.471 401 P HA 0.271 nan 4.420 nan 0.000 0.265 401 P C -0.883 176.487 177.300 0.116 0.000 1.193 401 P CA 0.298 63.455 63.100 0.095 0.000 0.765 401 P CB 0.217 31.977 31.700 0.100 0.000 0.823 402 K N 3.267 123.724 120.400 0.095 0.000 2.578 402 K HA 0.537 4.859 4.320 0.004 0.000 0.250 402 K C -0.841 175.785 176.600 0.044 0.000 0.955 402 K CA -0.360 55.982 56.287 0.092 0.000 0.825 402 K CB 1.515 34.061 32.500 0.076 0.000 1.151 402 K HN 0.374 nan 8.250 nan 0.000 0.432 403 I N 1.832 122.440 120.570 0.064 0.000 2.498 403 I HA 0.289 4.462 4.170 0.004 0.000 0.290 403 I C -0.430 175.704 176.117 0.029 0.000 1.032 403 I CA -0.750 60.585 61.300 0.058 0.000 1.073 403 I CB 2.428 40.520 38.000 0.153 0.000 1.251 403 I HN 0.425 nan 8.210 nan 0.000 0.426 404 T N 5.342 119.879 114.554 -0.028 0.000 2.771 404 T HA 0.469 4.821 4.350 0.004 0.000 0.281 404 T C -0.345 174.364 174.700 0.014 0.000 0.982 404 T CA -0.448 61.620 62.100 -0.053 0.000 0.978 404 T CB 1.734 70.518 68.868 -0.141 0.000 0.930 404 T HN 0.186 nan 8.240 nan 0.000 0.447 405 V N 5.291 125.205 119.914 0.001 0.000 2.326 405 V HA 0.389 4.511 4.120 0.004 0.000 0.281 405 V C -0.014 175.987 176.094 -0.154 0.000 1.015 405 V CA -0.753 61.547 62.300 -0.002 0.000 0.823 405 V CB 1.014 32.845 31.823 0.014 0.000 1.009 405 V HN 0.823 nan 8.190 nan 0.000 0.436 406 I N 5.378 125.872 120.570 -0.128 0.000 2.308 406 I HA 0.140 4.312 4.170 0.004 0.000 0.293 406 I C 1.141 177.061 176.117 -0.329 0.000 1.078 406 I CA 0.233 61.431 61.300 -0.171 0.000 1.292 406 I CB 1.473 39.439 38.000 -0.056 0.000 1.423 406 I HN 0.482 nan 8.210 nan 0.000 0.493 407 V N 7.215 126.833 119.914 -0.493 0.000 2.346 407 V HA -0.070 4.052 4.120 0.004 0.000 0.244 407 V C 1.633 177.572 176.094 -0.259 0.000 1.037 407 V CA 1.625 63.498 62.300 -0.713 0.000 1.029 407 V CB 0.137 31.477 31.823 -0.806 0.000 0.663 407 V HN 0.954 nan 8.190 nan 0.000 0.454 408 R N -1.137 119.263 120.500 -0.167 0.000 2.820 408 R HA 0.353 4.696 4.340 0.004 0.000 0.096 408 R C -0.274 175.950 176.300 -0.127 0.000 0.813 408 R CA -0.642 55.408 56.100 -0.083 0.000 0.636 408 R CB 0.374 30.656 30.300 -0.030 0.000 0.540 408 R HN 0.138 nan 8.270 nan 0.000 0.343 409 K N 0.669 120.946 120.400 -0.206 0.000 2.382 409 K HA 0.161 4.484 4.320 0.004 0.000 0.275 409 K C -0.858 175.492 176.600 -0.416 0.000 1.009 409 K CA 0.437 56.439 56.287 -0.475 0.000 0.970 409 K CB 1.297 33.377 32.500 -0.701 0.000 0.934 409 K HN 0.185 nan 8.250 nan 0.000 0.479 410 S N 3.067 118.492 115.700 -0.458 0.000 2.413 410 S HA 0.259 4.731 4.470 0.004 0.000 0.170 410 S C -1.696 172.905 174.600 0.002 0.000 1.294 410 S CA -0.700 57.426 58.200 -0.122 0.000 1.201 410 S CB -0.058 63.208 63.200 0.109 0.000 1.328 410 S HN 0.390 nan 8.310 nan 0.000 0.418 411 Y N 1.279 121.590 120.300 0.018 0.000 2.387 411 Y HA 0.699 5.252 4.550 0.004 0.000 0.330 411 Y C 1.455 177.385 175.900 0.050 0.000 1.133 411 Y CA -0.240 57.855 58.100 -0.009 0.000 1.152 411 Y CB 0.584 39.030 38.460 -0.023 0.000 1.215 411 Y HN 0.695 nan 8.280 nan 0.000 0.466 412 G N 1.518 110.441 108.800 0.205 0.000 2.632 412 G HA2 -0.340 3.622 3.960 0.004 0.000 0.322 412 G HA3 -0.340 3.622 3.960 0.004 0.000 0.322 412 G C 1.358 176.402 174.900 0.239 0.000 1.326 412 G CA 0.671 45.874 45.100 0.172 0.000 0.986 412 G HN 1.206 nan 8.290 nan 0.000 0.541 413 G N -0.254 108.706 108.800 0.266 0.000 2.422 413 G HA2 0.180 4.143 3.960 0.004 0.000 0.218 413 G HA3 0.180 4.143 3.960 0.004 0.000 0.218 413 G C 2.213 177.323 174.900 0.349 0.000 1.146 413 G CA 3.034 48.334 45.100 0.333 0.000 0.769 413 G HN 1.841 nan 8.290 nan 0.000 0.547 414 A N 0.468 123.432 122.820 0.240 0.000 1.892 414 A HA -0.229 4.093 4.320 0.004 0.000 0.218 414 A C 2.118 179.724 177.584 0.037 0.000 1.188 414 A CA 2.058 54.041 52.037 -0.090 0.000 0.631 414 A CB -1.025 17.821 19.000 -0.256 0.000 0.822 414 A HN 0.610 nan 8.150 nan 0.000 0.447 415 H N 0.020 119.101 119.070 0.017 0.000 2.289 415 H HA -0.149 4.410 4.556 0.005 0.000 0.296 415 H C 1.955 177.293 175.328 0.017 0.000 1.091 415 H CA 2.227 58.282 56.048 0.011 0.000 1.274 415 H CB -0.195 29.598 29.762 0.052 0.000 1.364 415 H HN 0.495 nan 8.280 nan 0.000 0.490 416 I N 0.926 121.463 120.570 -0.055 0.000 2.315 416 I HA -0.174 3.999 4.170 0.004 0.000 0.248 416 I C 2.919 179.016 176.117 -0.033 0.000 1.117 416 I CA 0.859 62.096 61.300 -0.105 0.000 1.404 416 I CB -0.388 37.646 38.000 0.056 0.000 1.071 416 I HN 0.274 nan 8.210 nan 0.000 0.419 417 A N 0.294 123.159 122.820 0.076 0.000 2.168 417 A HA -0.067 4.255 4.320 0.004 0.000 0.215 417 A C 2.120 179.812 177.584 0.180 0.000 1.152 417 A CA 1.012 53.151 52.037 0.170 0.000 0.716 417 A CB -0.251 18.889 19.000 0.234 0.000 0.794 417 A HN 0.275 nan 8.150 nan 0.000 0.465 418 M N -1.039 118.561 119.600 0.000 0.000 2.502 418 M HA 0.179 4.661 4.480 0.004 0.000 0.243 418 M C 0.509 176.552 176.300 -0.428 0.000 1.130 418 M CA 0.430 55.702 55.300 -0.047 0.000 1.055 418 M CB -0.807 31.743 32.600 -0.084 0.000 1.457 418 M HN 0.436 nan 8.290 nan 0.000 0.488 419 S N 1.094 116.494 115.700 -0.501 0.000 2.868 419 S HA -0.043 4.430 4.470 0.004 0.000 0.847 419 S C -0.445 173.903 174.600 -0.420 0.000 0.716 419 S CA -0.226 57.575 58.200 -0.665 0.000 1.565 419 S CB -1.093 61.334 63.200 -1.288 0.000 1.106 419 S HN 0.501 nan 8.310 nan 0.000 0.590 420 I N 1.990 122.372 120.570 -0.313 0.000 3.170 420 I HA 0.619 4.791 4.170 0.004 0.000 0.312 420 I C 1.346 177.373 176.117 -0.149 0.000 1.085 420 I CA -1.262 59.895 61.300 -0.239 0.000 0.999 420 I CB 0.940 38.785 38.000 -0.258 0.000 1.233 420 I HN 0.465 nan 8.210 nan 0.000 0.467 421 K N 1.035 121.377 120.400 -0.097 0.000 2.032 421 K HA -0.133 4.190 4.320 0.004 0.000 0.209 421 K C 2.091 178.667 176.600 -0.040 0.000 1.048 421 K CA 2.233 58.481 56.287 -0.065 0.000 0.927 421 K CB -0.311 32.162 32.500 -0.045 0.000 0.712 421 K HN 0.839 nan 8.250 nan 0.000 0.441 422 S N 1.086 116.772 115.700 -0.023 0.000 2.442 422 S HA -0.136 4.337 4.470 0.004 0.000 0.236 422 S C 1.786 176.380 174.600 -0.010 0.000 1.007 422 S CA 0.899 59.096 58.200 -0.006 0.000 0.965 422 S CB -0.173 63.034 63.200 0.012 0.000 0.773 422 S HN 0.193 nan 8.310 nan 0.000 0.504 423 L N 1.031 122.236 121.223 -0.030 0.000 2.592 423 L HA 0.458 4.801 4.340 0.004 0.000 0.227 423 L C 1.436 178.296 176.870 -0.017 0.000 1.127 423 L CA 0.965 55.793 54.840 -0.020 0.000 0.884 423 L CB 0.076 42.117 42.059 -0.030 0.000 1.065 423 L HN 0.543 nan 8.230 nan 0.000 0.457 424 G N -1.626 107.156 108.800 -0.030 0.000 2.183 424 G HA2 -0.122 3.841 3.960 0.004 0.000 0.168 424 G HA3 -0.122 3.841 3.960 0.004 0.000 0.168 424 G C 0.411 175.287 174.900 -0.039 0.000 1.008 424 G CA -0.186 44.905 45.100 -0.016 0.000 0.677 424 G HN 0.648 nan 8.290 nan 0.000 0.498 425 A N 0.498 123.262 122.820 -0.092 0.000 2.488 425 A HA 0.528 4.850 4.320 0.004 0.000 0.249 425 A C 1.228 178.770 177.584 -0.071 0.000 1.083 425 A CA 0.849 52.818 52.037 -0.114 0.000 0.768 425 A CB 0.303 19.199 19.000 -0.173 0.000 1.017 425 A HN 0.208 nan 8.150 nan 0.000 0.496 426 D N 0.758 121.133 120.400 -0.042 0.000 2.103 426 D HA 0.021 4.663 4.640 0.004 0.000 0.199 426 D C -0.062 176.203 176.300 -0.058 0.000 0.978 426 D CA 1.401 55.386 54.000 -0.024 0.000 0.829 426 D CB 0.042 40.850 40.800 0.013 0.000 0.981 426 D HN 0.303 nan 8.370 nan 0.000 0.464 427 L N 0.393 121.563 121.223 -0.087 0.000 2.408 427 L HA 0.357 4.699 4.340 0.004 0.000 0.268 427 L C -0.737 175.939 176.870 -0.323 0.000 0.986 427 L CA -0.942 53.769 54.840 -0.215 0.000 0.820 427 L CB 2.467 44.459 42.059 -0.112 0.000 1.303 427 L HN -0.323 nan 8.230 nan 0.000 0.411 428 V N 3.807 123.421 119.914 -0.500 0.000 2.483 428 V HA 0.542 4.665 4.120 0.004 0.000 0.297 428 V C -1.157 174.606 176.094 -0.552 0.000 1.027 428 V CA -0.739 61.333 62.300 -0.381 0.000 0.855 428 V CB 1.583 33.285 31.823 -0.201 0.000 0.995 428 V HN 0.516 nan 8.190 nan 0.000 0.424 429 Y N 2.111 122.424 120.300 0.022 0.000 2.524 429 Y HA 0.861 5.413 4.550 0.004 0.000 0.344 429 Y C 0.269 176.200 175.900 0.052 0.000 1.012 429 Y CA -0.896 57.235 58.100 0.052 0.000 1.068 429 Y CB 2.369 40.880 38.460 0.084 0.000 1.249 429 Y HN 0.725 nan 8.280 nan 0.000 0.468 430 A N 1.356 124.325 122.820 0.248 0.000 2.422 430 A HA 0.669 4.992 4.320 0.004 0.000 0.302 430 A C -1.732 176.027 177.584 0.293 0.000 1.041 430 A CA -0.757 51.384 52.037 0.173 0.000 0.708 430 A CB 0.701 19.736 19.000 0.059 0.000 1.257 430 A HN 0.639 nan 8.150 nan 0.000 0.414 431 W N 1.734 123.030 121.300 -0.006 0.000 2.093 431 W HA 0.423 5.086 4.660 0.005 0.000 0.352 431 W C -1.940 174.553 176.519 -0.043 0.000 1.294 431 W CA -1.508 55.825 57.345 -0.019 0.000 1.290 431 W CB -0.206 29.236 29.460 -0.029 0.000 1.149 431 W HN 0.488 nan 8.180 nan 0.000 0.606 432 P HA -0.098 nan 4.420 nan 0.000 0.230 432 P C 1.127 178.495 177.300 0.115 0.000 1.158 432 P CA 1.800 64.963 63.100 0.105 0.000 0.769 432 P CB 0.049 31.817 31.700 0.112 0.000 0.807 433 T N -4.348 110.305 114.554 0.166 0.000 3.107 433 T HA 0.425 4.778 4.350 0.004 0.000 0.249 433 T C 0.865 175.620 174.700 0.091 0.000 1.096 433 T CA -0.351 61.829 62.100 0.133 0.000 1.012 433 T CB -0.394 68.568 68.868 0.157 0.000 0.977 433 T HN -0.029 nan 8.240 nan 0.000 0.527 434 A N 1.536 124.400 122.820 0.074 0.000 2.386 434 A HA 0.525 4.848 4.320 0.004 0.000 0.248 434 A C 0.070 177.674 177.584 0.034 0.000 1.082 434 A CA -0.568 51.482 52.037 0.022 0.000 0.789 434 A CB 0.293 19.298 19.000 0.008 0.000 1.025 434 A HN 0.554 nan 8.150 nan 0.000 0.490 435 E N 1.004 121.222 120.200 0.031 0.000 2.460 435 E HA 0.309 4.662 4.350 0.004 0.000 0.249 435 E C -1.287 175.390 176.600 0.127 0.000 0.962 435 E CA -0.201 56.266 56.400 0.112 0.000 0.787 435 E CB 1.480 31.291 29.700 0.184 0.000 1.341 435 E HN 0.623 nan 8.360 nan 0.000 0.407 436 I N 0.866 121.500 120.570 0.107 0.000 2.297 436 I HA 0.641 4.813 4.170 0.004 0.000 0.291 436 I C -0.813 175.334 176.117 0.051 0.000 1.033 436 I CA -0.115 61.201 61.300 0.027 0.000 1.253 436 I CB 0.749 38.721 38.000 -0.046 0.000 1.396 436 I HN 0.386 nan 8.210 nan 0.000 0.476 437 A N 5.438 128.348 122.820 0.150 0.000 2.386 437 A HA 0.515 4.838 4.320 0.004 0.000 0.311 437 A C 0.562 178.099 177.584 -0.079 0.000 1.068 437 A CA -0.409 51.636 52.037 0.014 0.000 0.743 437 A CB 1.755 20.701 19.000 -0.090 0.000 1.258 437 A HN 0.867 nan 8.150 nan 0.000 0.429 438 V N 1.684 121.509 119.914 -0.149 0.000 2.568 438 V HA 0.030 4.153 4.120 0.004 0.000 0.253 438 V C 0.689 176.713 176.094 -0.116 0.000 1.072 438 V CA 2.871 65.097 62.300 -0.124 0.000 1.084 438 V CB -0.493 31.238 31.823 -0.153 0.000 0.676 438 V HN 0.993 nan 8.190 nan 0.000 0.469 439 T N -1.660 112.762 114.554 -0.221 0.000 2.769 439 T HA 0.511 4.863 4.350 0.004 0.000 0.306 439 T C -0.117 174.257 174.700 -0.545 0.000 1.400 439 T CA -0.155 61.787 62.100 -0.264 0.000 1.007 439 T CB 1.155 69.873 68.868 -0.251 0.000 1.392 439 T HN 0.425 nan 8.240 nan 0.000 0.500 440 G N 2.360 110.837 108.800 -0.538 0.000 2.353 440 G HA2 0.375 4.338 3.960 0.004 0.000 0.239 440 G HA3 0.375 4.338 3.960 0.004 0.000 0.239 440 G C -2.075 172.458 174.900 -0.612 0.000 1.295 440 G CA -0.823 43.822 45.100 -0.758 0.000 0.884 440 G HN 0.473 nan 8.290 nan 0.000 0.537 441 P HA 0.094 nan 4.420 nan 0.000 0.241 441 P C 0.009 177.132 177.300 -0.296 0.000 1.760 441 P CA 0.498 63.341 63.100 -0.428 0.000 1.081 441 P CB 0.406 32.029 31.700 -0.128 0.000 1.975 442 E N 1.025 121.020 120.200 -0.342 0.000 1.686 442 E HA -0.043 4.309 4.350 0.004 0.000 0.242 442 E C 1.672 178.129 176.600 -0.238 0.000 1.064 442 E CA 0.350 56.618 56.400 -0.221 0.000 1.555 442 E CB -1.057 28.561 29.700 -0.136 0.000 4.074 442 E HN 0.106 nan 8.360 nan 0.000 0.884 443 G N 0.976 109.629 108.800 -0.245 0.000 2.470 443 G HA2 -0.057 3.905 3.960 0.004 0.000 0.220 443 G HA3 -0.057 3.905 3.960 0.004 0.000 0.220 443 G C 1.436 176.172 174.900 -0.272 0.000 1.121 443 G CA 1.084 46.057 45.100 -0.211 0.000 0.766 443 G HN 0.437 nan 8.290 nan 0.000 0.553 444 A N 0.531 123.101 122.820 -0.416 0.000 1.903 444 A HA 0.166 4.488 4.320 0.004 0.000 0.213 444 A C 2.603 179.890 177.584 -0.495 0.000 1.185 444 A CA 1.805 53.526 52.037 -0.525 0.000 0.628 444 A CB -0.616 17.841 19.000 -0.905 0.000 0.830 444 A HN 0.800 nan 8.150 nan 0.000 0.446 445 V N -2.418 117.202 119.914 -0.489 0.000 2.809 445 V HA -0.024 4.099 4.120 0.004 0.000 0.256 445 V C 1.838 177.810 176.094 -0.205 0.000 1.080 445 V CA 1.614 63.679 62.300 -0.392 0.000 1.102 445 V CB -0.856 30.816 31.823 -0.252 0.000 0.705 445 V HN 0.470 nan 8.190 nan 0.000 0.475 446 R N 0.404 120.803 120.500 -0.168 0.000 2.299 446 R HA 0.271 4.613 4.340 0.004 0.000 0.197 446 R C 1.861 178.115 176.300 -0.078 0.000 0.971 446 R CA 1.354 57.400 56.100 -0.089 0.000 1.030 446 R CB -0.014 30.237 30.300 -0.082 0.000 0.932 446 R HN 0.791 nan 8.270 nan 0.000 0.477 447 I N -3.962 116.538 120.570 -0.116 0.000 4.032 447 I HA 0.045 4.217 4.170 0.004 0.000 0.313 447 I C 1.520 177.594 176.117 -0.073 0.000 1.272 447 I CA 0.547 61.796 61.300 -0.086 0.000 1.307 447 I CB 0.031 37.968 38.000 -0.104 0.000 1.155 447 I HN -0.130 nan 8.210 nan 0.000 0.431 448 L N 0.357 121.499 121.223 -0.135 0.000 2.102 448 L HA 0.263 4.606 4.340 0.004 0.000 0.202 448 L C 0.326 177.260 176.870 0.107 0.000 1.076 448 L CA 1.327 56.086 54.840 -0.134 0.000 0.761 448 L CB -0.596 41.218 42.059 -0.409 0.000 0.921 448 L HN 0.242 nan 8.230 nan 0.000 0.444 449 Y N -0.448 119.840 120.300 -0.020 0.000 2.331 449 Y HA 0.392 4.944 4.550 0.005 0.000 0.338 449 Y C 0.958 176.851 175.900 -0.011 0.000 0.976 449 Y CA -0.828 57.269 58.100 -0.005 0.000 1.137 449 Y CB 1.336 39.800 38.460 0.007 0.000 1.172 449 Y HN 0.069 nan 8.280 nan 0.000 0.478 450 R N 0.562 121.154 120.500 0.154 0.000 5.145 450 R HA -0.008 4.334 4.340 0.004 0.000 0.050 450 R C 1.368 177.688 176.300 0.034 0.000 0.753 450 R CA -0.414 55.727 56.100 0.070 0.000 1.635 450 R CB -0.307 30.024 30.300 0.052 0.000 1.308 450 R HN 0.252 nan 8.270 nan 0.000 0.414 451 K N 1.954 122.374 120.400 0.034 0.000 2.113 451 K HA -0.157 4.166 4.320 0.004 0.000 0.208 451 K C 1.741 178.337 176.600 -0.006 0.000 1.047 451 K CA 1.987 58.282 56.287 0.015 0.000 0.928 451 K CB -0.199 32.313 32.500 0.021 0.000 0.716 451 K HN 0.337 nan 8.250 nan 0.000 0.446 452 E N 0.211 120.399 120.200 -0.019 0.000 2.004 452 E HA -0.087 4.266 4.350 0.004 0.000 0.192 452 E C 0.733 177.276 176.600 -0.095 0.000 0.987 452 E CA 0.755 57.105 56.400 -0.084 0.000 0.822 452 E CB -0.405 29.184 29.700 -0.185 0.000 0.779 452 E HN 0.185 nan 8.360 nan 0.000 0.458 453 I N 1.475 121.975 120.570 -0.117 0.000 2.307 453 I HA 0.136 4.308 4.170 0.004 0.000 0.289 453 I C 0.585 176.694 176.117 -0.015 0.000 1.021 453 I CA 0.241 61.495 61.300 -0.077 0.000 1.224 453 I CB 0.836 38.771 38.000 -0.108 0.000 1.376 453 I HN 0.204 nan 8.210 nan 0.000 0.470 454 Q N 3.479 123.271 119.800 -0.013 0.000 1.370 454 Q HA -0.008 4.334 4.340 0.004 0.000 0.143 454 Q C -0.346 175.649 176.000 -0.007 0.000 0.648 454 Q CA -0.086 55.716 55.803 -0.001 0.000 0.641 454 Q CB 0.646 29.387 28.738 0.004 0.000 1.126 454 Q HN 0.586 nan 8.270 nan 0.000 0.340 455 Q N 0.961 120.752 119.800 -0.016 0.000 2.490 455 Q HA 0.759 5.101 4.340 0.004 0.000 0.255 455 Q C -1.631 174.354 176.000 -0.025 0.000 0.997 455 Q CA -0.095 55.698 55.803 -0.017 0.000 0.709 455 Q CB 1.485 30.214 28.738 -0.015 0.000 1.255 455 Q HN 0.231 nan 8.270 nan 0.000 0.486 456 A N 1.824 124.631 122.820 -0.022 0.000 2.610 456 A HA 0.690 5.013 4.320 0.004 0.000 0.291 456 A C 0.533 178.107 177.584 -0.017 0.000 1.086 456 A CA -0.086 51.936 52.037 -0.026 0.000 0.677 456 A CB 0.740 19.718 19.000 -0.036 0.000 1.278 456 A HN 0.519 nan 8.150 nan 0.000 0.414 457 S N 0.417 116.107 115.700 -0.017 0.000 2.402 457 S HA -0.248 4.225 4.470 0.004 0.000 0.281 457 S C 0.879 175.474 174.600 -0.008 0.000 1.097 457 S CA 2.495 60.688 58.200 -0.011 0.000 1.368 457 S CB -0.659 62.535 63.200 -0.010 0.000 1.255 457 S HN 0.807 nan 8.310 nan 0.000 0.450 458 N N 1.141 119.838 118.700 -0.006 0.000 2.492 458 N HA 0.364 5.106 4.740 0.004 0.000 0.289 458 N C -2.230 173.278 175.510 -0.002 0.000 1.133 458 N CA -1.563 51.485 53.050 -0.003 0.000 0.961 458 N CB 0.767 39.254 38.487 -0.000 0.000 1.186 458 N HN 0.033 nan 8.380 nan 0.000 0.493 459 P HA 0.038 nan 4.420 nan 0.000 0.234 459 P C 0.243 177.545 177.300 0.004 0.000 1.175 459 P CA 0.638 63.738 63.100 0.001 0.000 0.801 459 P CB 0.582 32.282 31.700 0.000 0.000 0.891 460 D N -0.845 119.557 120.400 0.005 0.000 2.525 460 D HA -0.097 4.546 4.640 0.004 0.000 0.248 460 D C 1.480 177.787 176.300 0.010 0.000 1.000 460 D CA 0.473 54.477 54.000 0.007 0.000 0.923 460 D CB -0.119 40.684 40.800 0.006 0.000 1.101 460 D HN -0.141 nan 8.370 nan 0.000 0.493 461 D N 1.221 121.627 120.400 0.009 0.000 2.108 461 D HA -0.201 4.441 4.640 0.004 0.000 0.190 461 D C 1.911 178.221 176.300 0.017 0.000 0.995 461 D CA 2.743 56.750 54.000 0.012 0.000 0.834 461 D CB -0.686 40.119 40.800 0.008 0.000 0.967 461 D HN 0.171 nan 8.370 nan 0.000 0.446 462 V N -0.053 119.869 119.914 0.013 0.000 3.440 462 V HA -0.023 4.100 4.120 0.004 0.000 0.274 462 V C 1.923 178.036 176.094 0.031 0.000 1.207 462 V CA 1.135 63.446 62.300 0.018 0.000 1.183 462 V CB -0.893 30.930 31.823 0.000 0.000 0.837 462 V HN 0.428 nan 8.190 nan 0.000 0.532 463 L N 1.230 122.470 121.223 0.028 0.000 2.298 463 L HA 0.263 4.605 4.340 0.004 0.000 0.209 463 L C 1.814 178.704 176.870 0.034 0.000 1.084 463 L CA 2.304 57.161 54.840 0.029 0.000 0.816 463 L CB -0.760 41.309 42.059 0.017 0.000 0.967 463 L HN 0.685 nan 8.230 nan 0.000 0.460 464 K N -1.195 119.225 120.400 0.033 0.000 2.520 464 K HA 0.134 4.456 4.320 0.004 0.000 0.206 464 K C 1.399 178.025 176.600 0.044 0.000 1.122 464 K CA -0.038 56.269 56.287 0.033 0.000 1.045 464 K CB 0.230 32.743 32.500 0.022 0.000 0.932 464 K HN 0.111 nan 8.250 nan 0.000 0.571 465 Q N 1.321 121.150 119.800 0.050 0.000 2.137 465 Q HA 0.097 4.440 4.340 0.004 0.000 0.198 465 Q C 1.542 177.591 176.000 0.082 0.000 0.960 465 Q CA 1.327 57.161 55.803 0.053 0.000 0.847 465 Q CB 0.310 29.072 28.738 0.041 0.000 0.915 465 Q HN 0.134 nan 8.270 nan 0.000 0.448 466 R N 0.163 120.733 120.500 0.117 0.000 2.276 466 R HA 0.060 4.402 4.340 0.004 0.000 0.203 466 R C 1.579 177.982 176.300 0.172 0.000 1.017 466 R CA 0.356 56.574 56.100 0.197 0.000 1.010 466 R CB -0.343 30.168 30.300 0.353 0.000 0.900 466 R HN 0.384 nan 8.270 nan 0.000 0.469 467 I N -0.449 120.184 120.570 0.104 0.000 2.761 467 I HA 0.005 4.178 4.170 0.004 0.000 0.261 467 I C 1.915 178.090 176.117 0.095 0.000 1.198 467 I CA 0.760 62.100 61.300 0.066 0.000 1.482 467 I CB -1.377 36.638 38.000 0.025 0.000 1.100 467 I HN -0.055 nan 8.210 nan 0.000 0.445 468 A N 0.938 123.812 122.820 0.090 0.000 2.021 468 A HA -0.115 4.208 4.320 0.004 0.000 0.216 468 A C 2.351 179.987 177.584 0.087 0.000 1.163 468 A CA 0.829 52.913 52.037 0.078 0.000 0.676 468 A CB -0.381 18.652 19.000 0.056 0.000 0.818 468 A HN 0.484 nan 8.150 nan 0.000 0.453 469 E N -0.920 119.347 120.200 0.112 0.000 2.012 469 E HA -0.278 4.075 4.350 0.004 0.000 0.197 469 E C 1.805 178.460 176.600 0.092 0.000 1.007 469 E CA 1.658 58.121 56.400 0.104 0.000 0.816 469 E CB -0.485 29.322 29.700 0.179 0.000 0.762 469 E HN 0.584 nan 8.360 nan 0.000 0.451 470 Y N 1.355 121.697 120.300 0.071 0.000 2.040 470 Y HA -0.290 4.262 4.550 0.004 0.000 0.275 470 Y C 2.689 178.636 175.900 0.079 0.000 1.171 470 Y CA 2.701 60.894 58.100 0.155 0.000 1.123 470 Y CB -0.257 38.268 38.460 0.108 0.000 0.963 470 Y HN 0.033 nan 8.280 nan 0.000 0.493 471 R N -0.187 120.454 120.500 0.236 0.000 2.113 471 R HA -0.238 4.104 4.340 0.004 0.000 0.244 471 R C 2.367 178.682 176.300 0.026 0.000 1.142 471 R CA 1.777 57.962 56.100 0.141 0.000 0.953 471 R CB -0.383 29.992 30.300 0.125 0.000 0.860 471 R HN 0.142 nan 8.270 nan 0.000 0.438 472 K N 0.901 121.291 120.400 -0.017 0.000 2.097 472 K HA -0.090 4.233 4.320 0.004 0.000 0.206 472 K C 1.812 178.307 176.600 -0.177 0.000 1.049 472 K CA 1.309 57.560 56.287 -0.059 0.000 0.933 472 K CB 0.006 32.477 32.500 -0.048 0.000 0.717 472 K HN 0.202 nan 8.250 nan 0.000 0.442 473 L N -0.814 120.174 121.223 -0.393 0.000 2.416 473 L HA 0.020 4.363 4.340 0.004 0.000 0.216 473 L C 1.090 177.252 176.870 -1.180 0.000 1.098 473 L CA 0.798 55.130 54.840 -0.846 0.000 0.840 473 L CB -0.125 41.173 42.059 -1.268 0.000 0.981 473 L HN 0.052 nan 8.230 nan 0.000 0.462 474 F N -0.979 118.787 119.950 -0.307 0.000 2.835 474 F HA 0.300 4.829 4.527 0.004 0.000 0.341 474 F C 1.604 177.335 175.800 -0.115 0.000 0.940 474 F CA -0.430 57.345 58.000 -0.374 0.000 1.125 474 F CB -0.365 38.093 39.000 -0.903 0.000 0.974 474 F HN -0.195 nan 8.300 nan 0.000 0.601 475 A N 2.028 124.926 122.820 0.130 0.000 3.004 475 A HA 0.378 4.700 4.320 0.004 0.000 0.252 475 A C -0.079 177.591 177.584 0.144 0.000 1.802 475 A CA 0.274 52.416 52.037 0.176 0.000 1.424 475 A CB -2.040 17.069 19.000 0.182 0.000 1.005 475 A HN 0.564 nan 8.150 nan 0.000 0.631 476 N N -2.268 116.519 118.700 0.144 0.000 2.934 476 N HA 0.597 5.340 4.740 0.004 0.000 0.253 476 N C -3.092 172.463 175.510 0.074 0.000 1.466 476 N CA -1.643 51.483 53.050 0.126 0.000 0.858 476 N CB 0.909 39.535 38.487 0.232 0.000 1.459 476 N HN -0.178 nan 8.380 nan 0.000 0.532 477 P HA 0.187 nan 4.420 nan 0.000 0.252 477 P C 0.308 177.518 177.300 -0.150 0.000 1.218 477 P CA 0.461 63.470 63.100 -0.152 0.000 0.807 477 P CB 0.013 31.553 31.700 -0.266 0.000 1.072 478 Y N -2.278 118.111 120.300 0.149 0.000 2.293 478 Y HA -0.138 4.415 4.550 0.005 0.000 0.291 478 Y C 2.388 178.372 175.900 0.141 0.000 1.137 478 Y CA 0.643 58.814 58.100 0.118 0.000 1.202 478 Y CB -0.923 37.589 38.460 0.087 0.000 0.990 478 Y HN -0.012 nan 8.280 nan 0.000 0.537 479 W N 0.893 122.286 121.300 0.156 0.000 2.355 479 W HA -0.230 4.432 4.660 0.004 0.000 0.309 479 W C 2.495 179.069 176.519 0.092 0.000 1.206 479 W CA 2.331 59.753 57.345 0.128 0.000 1.284 479 W CB -0.411 29.147 29.460 0.164 0.000 1.145 479 W HN -0.012 nan 8.180 nan 0.000 0.502 480 A N 0.412 123.439 122.820 0.345 0.000 1.898 480 A HA -0.053 4.270 4.320 0.004 0.000 0.216 480 A C 2.056 179.651 177.584 0.018 0.000 1.181 480 A CA 2.373 54.520 52.037 0.184 0.000 0.620 480 A CB -1.529 17.600 19.000 0.215 0.000 0.819 480 A HN 0.379 nan 8.150 nan 0.000 0.442 481 A N -0.200 122.641 122.820 0.035 0.000 1.933 481 A HA -0.191 4.132 4.320 0.004 0.000 0.218 481 A C 1.902 179.473 177.584 -0.022 0.000 1.175 481 A CA 1.662 53.710 52.037 0.019 0.000 0.628 481 A CB -0.523 18.515 19.000 0.063 0.000 0.814 481 A HN 0.638 nan 8.150 nan 0.000 0.444 482 E N -0.468 119.694 120.200 -0.063 0.000 2.204 482 E HA -0.124 4.229 4.350 0.004 0.000 0.194 482 E C 1.225 177.703 176.600 -0.203 0.000 0.989 482 E CA 0.774 57.098 56.400 -0.127 0.000 0.824 482 E CB 0.018 29.614 29.700 -0.173 0.000 0.756 482 E HN 0.334 nan 8.360 nan 0.000 0.477 483 K N -0.591 119.643 120.400 -0.278 0.000 2.444 483 K HA 0.061 4.384 4.320 0.004 0.000 0.193 483 K C 1.211 177.735 176.600 -0.127 0.000 1.024 483 K CA 0.714 56.839 56.287 -0.271 0.000 1.077 483 K CB 0.648 32.908 32.500 -0.401 0.000 0.833 483 K HN 0.255 nan 8.250 nan 0.000 0.517 484 G N 1.480 110.228 108.800 -0.086 0.000 2.159 484 G HA2 -0.275 3.688 3.960 0.004 0.000 0.256 484 G HA3 -0.275 3.688 3.960 0.004 0.000 0.256 484 G C 0.821 175.702 174.900 -0.033 0.000 0.977 484 G CA 0.483 45.554 45.100 -0.048 0.000 0.652 484 G HN 0.317 nan 8.290 nan 0.000 0.531 485 L N -0.719 120.492 121.223 -0.019 0.000 2.313 485 L HA 0.211 4.553 4.340 0.004 0.000 0.214 485 L C 0.880 177.750 176.870 0.001 0.000 1.119 485 L CA 0.627 55.476 54.840 0.014 0.000 0.809 485 L CB -0.136 41.968 42.059 0.075 0.000 0.933 485 L HN 0.169 nan 8.230 nan 0.000 0.449 486 V N -0.143 119.765 119.914 -0.010 0.000 2.540 486 V HA 0.153 4.275 4.120 0.004 0.000 0.302 486 V C 0.383 176.442 176.094 -0.059 0.000 1.035 486 V CA -0.603 61.675 62.300 -0.037 0.000 0.873 486 V CB 2.081 33.904 31.823 0.001 0.000 0.992 486 V HN 0.052 nan 8.190 nan 0.000 0.428 487 D N 2.166 122.480 120.400 -0.144 0.000 2.144 487 D HA -0.011 4.632 4.640 0.004 0.000 0.200 487 D C 0.318 176.627 176.300 0.015 0.000 0.978 487 D CA 1.603 55.532 54.000 -0.118 0.000 0.833 487 D CB 0.500 41.133 40.800 -0.278 0.000 0.961 487 D HN 0.718 nan 8.370 nan 0.000 0.470 488 D N -1.724 118.726 120.400 0.083 0.000 2.728 488 D HA 0.124 4.766 4.640 0.004 0.000 0.249 488 D C -1.647 174.786 176.300 0.222 0.000 1.225 488 D CA -0.523 53.596 54.000 0.198 0.000 0.748 488 D CB 1.708 42.689 40.800 0.301 0.000 1.326 488 D HN -0.341 nan 8.370 nan 0.000 0.426 489 V N 3.106 123.115 119.914 0.159 0.000 2.370 489 V HA 0.556 4.679 4.120 0.004 0.000 0.279 489 V C 0.388 176.561 176.094 0.131 0.000 1.029 489 V CA -0.551 61.821 62.300 0.120 0.000 0.870 489 V CB 0.675 32.523 31.823 0.042 0.000 0.984 489 V HN 0.510 nan 8.190 nan 0.000 0.451 490 I N 0.970 121.616 120.570 0.126 0.000 2.910 490 I HA 0.708 4.881 4.170 0.004 0.000 0.310 490 I C -0.201 175.880 176.117 -0.060 0.000 1.043 490 I CA -0.958 60.364 61.300 0.036 0.000 1.053 490 I CB 2.112 40.115 38.000 0.004 0.000 1.242 490 I HN 0.469 nan 8.210 nan 0.000 0.452 491 E N 3.661 123.781 120.200 -0.133 0.000 2.289 491 E HA 0.199 4.552 4.350 0.004 0.000 0.278 491 E C -1.955 174.366 176.600 -0.465 0.000 1.032 491 E CA -1.459 54.793 56.400 -0.247 0.000 0.854 491 E CB 0.970 30.568 29.700 -0.170 0.000 1.046 491 E HN 0.461 nan 8.360 nan 0.000 0.409 492 P HA -0.277 nan 4.420 nan 0.000 0.219 492 P C 0.647 177.579 177.300 -0.614 0.000 1.158 492 P CA 1.539 63.764 63.100 -1.459 0.000 0.895 492 P CB 0.194 30.836 31.700 -1.762 0.000 0.792 493 K N -0.727 119.431 120.400 -0.402 0.000 2.173 493 K HA -0.169 4.154 4.320 0.004 0.000 0.207 493 K C 1.502 178.020 176.600 -0.137 0.000 1.046 493 K CA 1.625 57.787 56.287 -0.209 0.000 0.929 493 K CB -1.245 31.158 32.500 -0.161 0.000 0.720 493 K HN 0.266 nan 8.250 nan 0.000 0.453 494 D N -0.433 119.877 120.400 -0.151 0.000 2.347 494 D HA -0.010 4.633 4.640 0.004 0.000 0.213 494 D C 1.259 177.521 176.300 -0.064 0.000 0.985 494 D CA 0.647 54.588 54.000 -0.098 0.000 0.879 494 D CB -0.187 40.548 40.800 -0.108 0.000 0.919 494 D HN 0.145 nan 8.370 nan 0.000 0.526 495 T N 0.878 115.421 114.554 -0.018 0.000 2.620 495 T HA -0.287 4.065 4.350 0.004 0.000 0.267 495 T C 1.915 176.648 174.700 0.055 0.000 1.044 495 T CA 1.655 63.810 62.100 0.092 0.000 1.161 495 T CB -0.080 68.966 68.868 0.297 0.000 0.862 495 T HN 0.224 nan 8.240 nan 0.000 0.438 496 R N 0.635 121.166 120.500 0.051 0.000 2.073 496 R HA -0.049 4.294 4.340 0.004 0.000 0.234 496 R C 2.662 178.979 176.300 0.028 0.000 1.134 496 R CA 1.423 57.554 56.100 0.052 0.000 0.952 496 R CB -0.119 30.213 30.300 0.053 0.000 0.850 496 R HN 0.318 nan 8.270 nan 0.000 0.433 497 R N -0.212 120.289 120.500 0.001 0.000 2.081 497 R HA -0.088 4.255 4.340 0.004 0.000 0.235 497 R C 2.293 178.570 176.300 -0.037 0.000 1.131 497 R CA 1.568 57.661 56.100 -0.011 0.000 0.960 497 R CB -0.266 30.019 30.300 -0.024 0.000 0.856 497 R HN 0.129 nan 8.270 nan 0.000 0.436 498 V N 1.498 121.356 119.914 -0.094 0.000 2.332 498 V HA -0.268 3.854 4.120 0.004 0.000 0.248 498 V C 2.300 178.335 176.094 -0.097 0.000 1.055 498 V CA 1.513 63.691 62.300 -0.204 0.000 1.038 498 V CB -0.404 31.156 31.823 -0.439 0.000 0.651 498 V HN 0.258 nan 8.190 nan 0.000 0.450 499 I N -0.169 120.393 120.570 -0.014 0.000 2.142 499 I HA -0.164 4.009 4.170 0.004 0.000 0.240 499 I C 2.527 178.690 176.117 0.076 0.000 1.078 499 I CA 1.421 62.761 61.300 0.068 0.000 1.343 499 I CB -1.321 36.735 38.000 0.093 0.000 1.046 499 I HN 0.167 nan 8.210 nan 0.000 0.405 500 V N 1.648 121.599 119.914 0.062 0.000 2.282 500 V HA -0.311 3.811 4.120 0.004 0.000 0.249 500 V C 2.885 179.015 176.094 0.061 0.000 1.057 500 V CA 2.089 64.431 62.300 0.069 0.000 1.032 500 V CB -1.243 30.616 31.823 0.059 0.000 0.645 500 V HN 0.483 nan 8.190 nan 0.000 0.447 501 A N 0.385 123.229 122.820 0.041 0.000 1.858 501 A HA -0.091 4.231 4.320 0.004 0.000 0.216 501 A C 2.452 180.077 177.584 0.069 0.000 1.190 501 A CA 2.039 54.102 52.037 0.043 0.000 0.617 501 A CB -1.358 17.655 19.000 0.023 0.000 0.827 501 A HN 0.533 nan 8.150 nan 0.000 0.443 502 G N -0.206 108.648 108.800 0.091 0.000 2.446 502 G HA2 -0.180 3.783 3.960 0.004 0.000 0.217 502 G HA3 -0.180 3.783 3.960 0.004 0.000 0.217 502 G C 1.558 176.524 174.900 0.110 0.000 1.168 502 G CA 1.079 46.257 45.100 0.131 0.000 0.771 502 G HN 0.427 nan 8.290 nan 0.000 0.551 503 L N 0.145 121.433 121.223 0.108 0.000 2.083 503 L HA -0.029 4.313 4.340 0.004 0.000 0.209 503 L C 2.736 179.658 176.870 0.086 0.000 1.083 503 L CA 1.476 56.379 54.840 0.104 0.000 0.752 503 L CB -0.336 41.793 42.059 0.117 0.000 0.899 503 L HN 0.382 nan 8.230 nan 0.000 0.433 504 E N 0.161 120.407 120.200 0.075 0.000 2.150 504 E HA -0.257 4.095 4.350 0.004 0.000 0.193 504 E C 2.302 178.932 176.600 0.051 0.000 0.985 504 E CA 0.926 57.361 56.400 0.058 0.000 0.814 504 E CB 0.016 29.746 29.700 0.050 0.000 0.752 504 E HN 0.298 nan 8.360 nan 0.000 0.466 505 M N 0.331 119.966 119.600 0.058 0.000 2.288 505 M HA -0.060 4.422 4.480 0.004 0.000 0.266 505 M C 1.173 177.504 176.300 0.052 0.000 1.072 505 M CA 0.943 56.274 55.300 0.052 0.000 1.132 505 M CB -0.002 32.633 32.600 0.059 0.000 1.386 505 M HN 0.218 nan 8.290 nan 0.000 0.432 506 L N 0.278 121.538 121.223 0.062 0.000 2.558 506 L HA 0.023 4.365 4.340 0.004 0.000 0.225 506 L C 1.956 178.859 176.870 0.056 0.000 1.128 506 L CA 0.726 55.601 54.840 0.059 0.000 0.868 506 L CB -1.121 40.980 42.059 0.070 0.000 1.006 506 L HN 0.288 nan 8.230 nan 0.000 0.454 507 K N 0.171 120.604 120.400 0.055 0.000 2.127 507 K HA -0.188 4.135 4.320 0.004 0.000 0.208 507 K C 1.388 178.012 176.600 0.040 0.000 1.047 507 K CA 1.958 58.276 56.287 0.050 0.000 0.927 507 K CB -0.104 32.421 32.500 0.042 0.000 0.716 507 K HN 0.470 nan 8.250 nan 0.000 0.450 508 T N -1.378 113.197 114.554 0.034 0.000 3.186 508 T HA 0.118 4.471 4.350 0.004 0.000 0.257 508 T C 0.272 174.989 174.700 0.027 0.000 1.029 508 T CA -0.467 61.649 62.100 0.027 0.000 0.916 508 T CB 0.130 69.011 68.868 0.021 0.000 1.041 508 T HN 0.031 nan 8.240 nan 0.000 0.562 509 K N 1.706 122.126 120.400 0.034 0.000 2.448 509 K HA 0.182 4.505 4.320 0.004 0.000 0.278 509 K C -0.715 175.902 176.600 0.029 0.000 1.009 509 K CA -0.042 56.264 56.287 0.033 0.000 0.995 509 K CB 0.380 32.904 32.500 0.040 0.000 0.917 509 K HN 0.179 nan 8.250 nan 0.000 0.481 510 R N 2.681 123.197 120.500 0.027 0.000 2.574 510 R HA 0.286 4.628 4.340 0.004 0.000 0.288 510 R C -1.424 174.895 176.300 0.033 0.000 1.004 510 R CA -0.580 55.535 56.100 0.025 0.000 0.895 510 R CB 2.037 32.350 30.300 0.022 0.000 1.191 510 R HN 0.660 nan 8.270 nan 0.000 0.444 511 E N 1.234 121.455 120.200 0.034 0.000 2.293 511 E HA 0.223 4.575 4.350 0.004 0.000 0.270 511 E C -1.509 175.127 176.600 0.061 0.000 0.879 511 E CA -0.979 55.450 56.400 0.050 0.000 0.756 511 E CB 1.852 31.575 29.700 0.038 0.000 1.208 511 E HN 0.465 nan 8.360 nan 0.000 0.428 512 Y N 3.268 123.536 120.300 -0.053 0.000 2.359 512 Y HA 0.280 4.833 4.550 0.005 0.000 0.330 512 Y C -0.690 175.150 175.900 -0.100 0.000 1.143 512 Y CA 0.080 58.120 58.100 -0.099 0.000 1.318 512 Y CB 0.569 38.939 38.460 -0.150 0.000 1.234 512 Y HN 0.326 nan 8.280 nan 0.000 0.522 513 R N 5.259 125.201 120.500 -0.929 0.000 2.628 513 R HA 0.195 4.537 4.340 0.004 0.000 0.288 513 R C -1.638 174.047 176.300 -1.025 0.000 0.980 513 R CA -1.130 54.543 56.100 -0.712 0.000 0.891 513 R CB 1.250 31.375 30.300 -0.292 0.000 1.188 513 R HN 0.715 nan 8.270 nan 0.000 0.450 514 Y N 3.127 123.057 120.300 -0.617 0.000 2.511 514 Y HA 0.082 4.634 4.550 0.003 0.000 0.332 514 Y C -1.121 174.664 175.900 -0.191 0.000 1.177 514 Y CA -0.909 56.986 58.100 -0.342 0.000 1.422 514 Y CB -0.015 38.372 38.460 -0.123 0.000 1.271 514 Y HN 0.297 nan 8.280 nan 0.000 0.550 515 P HA 0.115 nan 4.420 nan 0.000 0.267 515 P C -1.066 176.249 177.300 0.024 0.000 1.205 515 P CA -0.192 62.915 63.100 0.011 0.000 0.765 515 P CB 0.804 32.525 31.700 0.036 0.000 0.828 516 K N 0.674 121.070 120.400 -0.007 0.000 2.642 516 K HA 0.300 4.622 4.320 0.004 0.000 0.290 516 K C 0.181 176.744 176.600 -0.061 0.000 1.006 516 K CA -1.088 55.175 56.287 -0.038 0.000 0.869 516 K CB 0.955 33.435 32.500 -0.034 0.000 1.499 516 K HN -0.063 nan 8.250 nan 0.000 0.403 517 K N -0.093 120.217 120.400 -0.149 0.000 2.103 517 K HA -0.060 4.262 4.320 0.004 0.000 0.204 517 K C -0.038 176.533 176.600 -0.048 0.000 1.052 517 K CA 1.971 58.178 56.287 -0.133 0.000 0.945 517 K CB -0.270 32.078 32.500 -0.254 0.000 0.722 517 K HN 0.807 nan 8.250 nan 0.000 0.443 518 H N -4.383 114.697 119.070 0.017 0.000 2.864 518 H HA 0.359 4.916 4.556 0.001 0.000 0.265 518 H C -0.299 175.060 175.328 0.051 0.000 1.452 518 H CA -0.737 55.327 56.048 0.027 0.000 1.153 518 H CB 0.163 29.931 29.762 0.012 0.000 1.792 518 H HN 0.021 nan 8.280 nan 0.000 0.472 519 G N -1.006 107.971 108.800 0.295 0.000 2.568 519 G HA2 0.343 4.305 3.960 0.004 0.000 0.293 519 G HA3 0.343 4.305 3.960 0.004 0.000 0.293 519 G C -0.578 174.488 174.900 0.277 0.000 1.347 519 G CA -0.508 44.762 45.100 0.282 0.000 1.039 519 G HN 0.760 nan 8.290 nan 0.000 0.523 520 N N -0.635 118.192 118.700 0.211 0.000 2.696 520 N HA 0.201 4.943 4.740 0.004 0.000 0.308 520 N C -0.273 175.220 175.510 -0.027 0.000 1.915 520 N CA -0.567 52.540 53.050 0.095 0.000 0.906 520 N CB -0.363 38.179 38.487 0.092 0.000 1.284 520 N HN 0.238 nan 8.380 nan 0.000 0.488 521 I N 0.903 121.281 120.570 -0.319 0.000 2.948 521 I HA 0.030 4.202 4.170 0.004 0.000 0.303 521 I C -1.624 174.320 176.117 -0.287 0.000 1.224 521 I CA -0.903 59.980 61.300 -0.696 0.000 1.442 521 I CB -0.291 37.142 38.000 -0.946 0.000 1.328 521 I HN 0.286 nan 8.210 nan 0.000 0.578 522 P HA 0.277 nan 4.420 nan 0.000 0.268 522 P C -0.526 176.679 177.300 -0.158 0.000 1.205 522 P CA -0.048 62.980 63.100 -0.120 0.000 0.771 522 P CB 0.575 32.234 31.700 -0.068 0.000 0.858 523 L N 0.000 121.134 121.223 -0.149 0.000 2.949 523 L HA 0.000 4.343 4.340 0.004 0.000 0.249 523 L CA 0.000 54.746 54.840 -0.157 0.000 0.813 523 L CB 0.000 41.992 42.059 -0.112 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502