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_E 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 0.000 176.590 176.600 -0.016 0.000 0.988 6 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 6 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 7 P HA 0.235 nan 4.420 nan 0.000 0.240 7 P C -1.596 175.696 177.300 -0.014 0.000 1.190 7 P CA 0.250 63.341 63.100 -0.015 0.000 0.781 7 P CB -1.212 30.480 31.700 -0.013 0.000 0.931 8 P HA 0.007 nan 4.420 nan 0.000 0.275 8 P C 1.402 178.694 177.300 -0.012 0.000 1.227 8 P CA -0.125 62.968 63.100 -0.011 0.000 0.781 8 P CB 1.900 33.595 31.700 -0.009 0.000 0.906 9 V N 2.899 122.806 119.914 -0.011 0.000 2.313 9 V HA -0.294 3.831 4.120 0.009 0.000 0.253 9 V C 2.342 178.430 176.094 -0.012 0.000 1.070 9 V CA 2.659 64.952 62.300 -0.012 0.000 1.057 9 V CB -0.904 30.913 31.823 -0.009 0.000 0.653 9 V HN 0.790 nan 8.190 nan 0.000 0.450 10 E N -0.331 119.863 120.200 -0.010 0.000 2.070 10 E HA -0.349 4.006 4.350 0.009 0.000 0.197 10 E C 2.220 178.813 176.600 -0.011 0.000 1.004 10 E CA 2.016 58.410 56.400 -0.009 0.000 0.805 10 E CB -0.217 29.478 29.700 -0.008 0.000 0.744 10 E HN 0.620 nan 8.360 nan 0.000 0.451 11 K N 0.563 120.956 120.400 -0.013 0.000 2.155 11 K HA -0.056 4.269 4.320 0.009 0.000 0.203 11 K C 2.075 178.663 176.600 -0.020 0.000 1.052 11 K CA 0.844 57.122 56.287 -0.015 0.000 0.948 11 K CB -0.239 32.252 32.500 -0.014 0.000 0.728 11 K HN 0.182 nan 8.250 nan 0.000 0.448 12 L N 1.019 122.229 121.223 -0.021 0.000 2.017 12 L HA -0.133 4.212 4.340 0.009 0.000 0.208 12 L C 2.369 179.222 176.870 -0.029 0.000 1.073 12 L CA 1.578 56.402 54.840 -0.028 0.000 0.745 12 L CB -0.700 41.343 42.059 -0.027 0.000 0.894 12 L HN 0.281 nan 8.230 nan 0.000 0.432 13 I N -2.571 117.987 120.570 -0.021 0.000 2.315 13 I HA -0.231 3.944 4.170 0.009 0.000 0.248 13 I C 2.223 178.328 176.117 -0.019 0.000 1.117 13 I CA 1.483 62.772 61.300 -0.018 0.000 1.404 13 I CB -0.533 37.461 38.000 -0.011 0.000 1.071 13 I HN 0.257 nan 8.210 nan 0.000 0.419 14 E N 1.092 121.281 120.200 -0.018 0.000 2.118 14 E HA -0.288 4.067 4.350 0.009 0.000 0.195 14 E C 2.204 178.790 176.600 -0.023 0.000 0.992 14 E CA 1.598 57.987 56.400 -0.017 0.000 0.804 14 E CB -0.081 29.611 29.700 -0.014 0.000 0.741 14 E HN 0.646 nan 8.360 nan 0.000 0.458 15 E N 0.434 120.617 120.200 -0.028 0.000 2.077 15 E HA -0.214 4.141 4.350 0.009 0.000 0.193 15 E C 2.206 178.776 176.600 -0.050 0.000 0.989 15 E CA 0.760 57.138 56.400 -0.037 0.000 0.800 15 E CB -0.030 29.644 29.700 -0.043 0.000 0.746 15 E HN 0.162 nan 8.360 nan 0.000 0.452 16 L N 1.464 122.657 121.223 -0.051 0.000 2.083 16 L HA -0.148 4.197 4.340 0.009 0.000 0.209 16 L C 2.216 179.069 176.870 -0.029 0.000 1.083 16 L CA 1.696 56.505 54.840 -0.051 0.000 0.752 16 L CB -0.288 41.753 42.059 -0.030 0.000 0.899 16 L HN 0.015 nan 8.230 nan 0.000 0.433 17 R N -0.957 119.525 120.500 -0.030 0.000 2.148 17 R HA -0.100 4.245 4.340 0.009 0.000 0.227 17 R C 2.190 178.455 176.300 -0.058 0.000 1.103 17 R CA 1.409 57.485 56.100 -0.040 0.000 0.983 17 R CB -0.281 30.004 30.300 -0.024 0.000 0.874 17 R HN 0.596 nan 8.270 nan 0.000 0.451 18 Q N 0.396 120.172 119.800 -0.040 0.000 2.123 18 Q HA -0.031 4.314 4.340 0.009 0.000 0.199 18 Q C 2.186 178.171 176.000 -0.024 0.000 0.966 18 Q CA 0.927 56.712 55.803 -0.030 0.000 0.845 18 Q CB 0.076 28.804 28.738 -0.016 0.000 0.907 18 Q HN 0.335 nan 8.270 nan 0.000 0.439 19 L N 0.532 121.740 121.223 -0.024 0.000 2.056 19 L HA -0.169 4.176 4.340 0.009 0.000 0.207 19 L C 2.273 179.159 176.870 0.026 0.000 1.078 19 L CA 1.162 56.011 54.840 0.016 0.000 0.749 19 L CB -0.301 41.686 42.059 -0.120 0.000 0.901 19 L HN 0.142 nan 8.230 nan 0.000 0.433 20 K N -0.273 120.079 120.400 -0.079 0.000 2.097 20 K HA -0.141 4.184 4.320 0.009 0.000 0.205 20 K C 2.016 178.100 176.600 -0.861 0.000 1.050 20 K CA 0.930 56.939 56.287 -0.463 0.000 0.938 20 K CB 0.025 32.246 32.500 -0.465 0.000 0.718 20 K HN 0.229 nan 8.250 nan 0.000 0.442 21 E N 1.075 121.008 120.200 -0.446 0.000 2.106 21 E HA -0.193 4.162 4.350 0.009 0.000 0.192 21 E C 1.804 178.336 176.600 -0.114 0.000 0.984 21 E CA 1.056 57.289 56.400 -0.278 0.000 0.806 21 E CB -0.109 29.534 29.700 -0.095 0.000 0.750 21 E HN 0.290 nan 8.360 nan 0.000 0.458 22 K N 0.901 121.280 120.400 -0.035 0.000 2.026 22 K HA -0.061 4.265 4.320 0.009 0.000 0.208 22 K C 2.105 178.814 176.600 0.181 0.000 1.048 22 K CA 1.250 57.597 56.287 0.101 0.000 0.929 22 K CB -0.084 32.519 32.500 0.172 0.000 0.713 22 K HN 0.064 nan 8.250 nan 0.000 0.439 23 A N 0.631 123.555 122.820 0.173 0.000 1.933 23 A HA -0.148 4.177 4.320 0.009 0.000 0.218 23 A C 1.982 179.734 177.584 0.280 0.000 1.175 23 A CA 1.225 53.425 52.037 0.271 0.000 0.628 23 A CB -0.940 18.094 19.000 0.057 0.000 0.814 23 A HN 0.526 nan 8.150 nan 0.000 0.444 24 Y N -0.426 119.900 120.300 0.044 0.000 2.274 24 Y HA -0.154 4.401 4.550 0.009 0.000 0.290 24 Y C 2.284 178.194 175.900 0.015 0.000 1.145 24 Y CA 0.719 58.823 58.100 0.006 0.000 1.203 24 Y CB -0.026 38.428 38.460 -0.010 0.000 0.984 24 Y HN 0.144 nan 8.280 nan 0.000 0.533 25 K N 0.543 121.059 120.400 0.192 0.000 2.283 25 K HA -0.043 4.283 4.320 0.009 0.000 0.202 25 K C 1.637 178.279 176.600 0.069 0.000 1.048 25 K CA 0.903 57.255 56.287 0.108 0.000 0.948 25 K CB -0.795 31.761 32.500 0.094 0.000 0.742 25 K HN 0.523 nan 8.250 nan 0.000 0.458 26 G N 0.223 109.085 108.800 0.103 0.000 2.620 26 G HA2 -0.377 3.588 3.960 0.009 0.000 0.315 26 G HA3 -0.377 3.588 3.960 0.009 0.000 0.315 26 G C 1.036 175.889 174.900 -0.079 0.000 1.179 26 G CA 0.549 45.653 45.100 0.006 0.000 0.971 26 G HN 0.406 nan 8.290 nan 0.000 0.544 27 G N 0.768 109.420 108.800 -0.247 0.000 2.985 27 G HA2 0.578 4.543 3.960 0.009 0.000 0.209 27 G HA3 0.578 4.543 3.960 0.009 0.000 0.209 27 G C 1.210 176.099 174.900 -0.019 0.000 1.165 27 G CA 1.558 46.480 45.100 -0.295 0.000 0.776 27 G HN 2.508 nan 8.290 nan 0.000 0.541 28 G N -0.465 108.332 108.800 -0.005 0.000 2.515 28 G HA2 -0.115 3.850 3.960 0.009 0.000 0.686 28 G HA3 -0.115 3.850 3.960 0.009 0.000 0.686 28 G C 0.003 174.859 174.900 -0.073 0.000 1.274 28 G CA -0.021 45.077 45.100 -0.002 0.000 0.874 28 G HN -0.053 nan 8.290 nan 0.000 0.631 29 D N -0.318 120.040 120.400 -0.070 0.000 2.178 29 D HA -0.076 4.569 4.640 0.009 0.000 0.202 29 D C 2.021 178.198 176.300 -0.206 0.000 0.974 29 D CA 1.453 55.390 54.000 -0.105 0.000 0.841 29 D CB 0.143 40.907 40.800 -0.061 0.000 0.953 29 D HN 0.677 nan 8.370 nan 0.000 0.478 30 E N 0.258 120.306 120.200 -0.253 0.000 2.274 30 E HA -0.133 4.223 4.350 0.009 0.000 0.194 30 E C 1.832 177.897 176.600 -0.892 0.000 0.996 30 E CA 0.494 56.592 56.400 -0.503 0.000 0.840 30 E CB 0.326 29.806 29.700 -0.367 0.000 0.772 30 E HN -0.016 nan 8.360 nan 0.000 0.491 31 R N 0.519 120.747 120.500 -0.455 0.000 2.057 31 R HA -0.019 4.326 4.340 0.009 0.000 0.224 31 R C 2.667 178.837 176.300 -0.217 0.000 1.136 31 R CA 1.119 57.052 56.100 -0.278 0.000 0.968 31 R CB -0.950 29.293 30.300 -0.095 0.000 0.863 31 R HN 0.413 nan 8.270 nan 0.000 0.433 32 I N 0.374 120.799 120.570 -0.240 0.000 2.335 32 I HA -0.251 3.924 4.170 0.009 0.000 0.251 32 I C 1.753 177.629 176.117 -0.402 0.000 1.129 32 I CA 1.564 62.664 61.300 -0.333 0.000 1.402 32 I CB -0.108 37.678 38.000 -0.358 0.000 1.069 32 I HN -0.068 nan 8.210 nan 0.000 0.424 33 Q N 0.782 120.412 119.800 -0.284 0.000 2.119 33 Q HA -0.084 4.261 4.340 0.009 0.000 0.201 33 Q C 1.883 177.898 176.000 0.026 0.000 0.972 33 Q CA 1.892 57.619 55.803 -0.127 0.000 0.847 33 Q CB -0.508 28.129 28.738 -0.169 0.000 0.903 33 Q HN 0.619 nan 8.270 nan 0.000 0.433 34 F N 0.361 120.308 119.950 -0.006 0.000 2.102 34 F HA -0.175 4.357 4.527 0.009 0.000 0.298 34 F C 2.434 178.244 175.800 0.017 0.000 1.105 34 F CA 1.290 59.303 58.000 0.021 0.000 1.239 34 F CB -1.248 37.773 39.000 0.034 0.000 0.991 34 F HN 0.158 nan 8.300 nan 0.000 0.474 35 Q N -0.092 119.813 119.800 0.176 0.000 2.014 35 Q HA -0.235 4.110 4.340 0.009 0.000 0.207 35 Q C 2.111 178.173 176.000 0.103 0.000 0.993 35 Q CA 2.268 58.118 55.803 0.078 0.000 0.850 35 Q CB -0.684 28.039 28.738 -0.025 0.000 0.916 35 Q HN 0.589 nan 8.270 nan 0.000 0.417 36 H N -1.198 117.905 119.070 0.055 0.000 2.422 36 H HA -0.062 4.499 4.556 0.009 0.000 0.298 36 H C 1.997 177.350 175.328 0.043 0.000 1.098 36 H CA 0.848 56.915 56.048 0.032 0.000 1.315 36 H CB 0.134 29.906 29.762 0.018 0.000 1.382 36 H HN 0.224 nan 8.280 nan 0.000 0.523 37 S N 0.021 115.841 115.700 0.199 0.000 2.507 37 S HA -0.052 4.423 4.470 0.009 0.000 0.235 37 S C 1.538 176.197 174.600 0.098 0.000 0.988 37 S CA 0.854 59.141 58.200 0.145 0.000 0.944 37 S CB 0.058 63.363 63.200 0.175 0.000 0.762 37 S HN 0.398 nan 8.310 nan 0.000 0.526 38 K N -0.109 120.342 120.400 0.084 0.000 2.374 38 K HA 0.224 4.549 4.320 0.009 0.000 0.196 38 K C 1.133 177.750 176.600 0.028 0.000 1.023 38 K CA 0.478 56.788 56.287 0.038 0.000 1.103 38 K CB 0.551 33.048 32.500 -0.004 0.000 0.848 38 K HN 0.339 nan 8.250 nan 0.000 0.528 39 G N 2.180 111.010 108.800 0.049 0.000 2.144 39 G HA2 -0.244 3.721 3.960 0.009 0.000 0.218 39 G HA3 -0.244 3.721 3.960 0.009 0.000 0.218 39 G C -0.327 174.594 174.900 0.034 0.000 0.988 39 G CA -0.138 44.983 45.100 0.035 0.000 0.659 39 G HN 0.227 nan 8.290 nan 0.000 0.522 40 K N -0.274 120.158 120.400 0.053 0.000 2.123 40 K HA 0.816 5.141 4.320 0.009 0.000 0.248 40 K C 0.449 177.128 176.600 0.133 0.000 0.969 40 K CA -0.820 55.496 56.287 0.047 0.000 0.882 40 K CB 1.674 34.169 32.500 -0.008 0.000 1.080 40 K HN 0.134 nan 8.250 nan 0.000 0.441 41 L N 0.712 121.990 121.223 0.092 0.000 2.365 41 L HA 0.389 4.735 4.340 0.009 0.000 0.267 41 L C 0.704 177.627 176.870 0.087 0.000 1.033 41 L CA -0.886 54.036 54.840 0.136 0.000 0.802 41 L CB 1.639 43.729 42.059 0.051 0.000 1.267 41 L HN 0.809 nan 8.230 nan 0.000 0.457 42 T N -2.327 112.277 114.554 0.084 0.000 2.874 42 T HA 0.362 4.718 4.350 0.009 0.000 0.281 42 T C 1.067 175.759 174.700 -0.013 0.000 0.994 42 T CA -0.101 62.002 62.100 0.005 0.000 1.015 42 T CB 1.527 70.381 68.868 -0.023 0.000 1.028 42 T HN 0.642 nan 8.240 nan 0.000 0.523 43 A N 1.203 124.008 122.820 -0.026 0.000 1.892 43 A HA -0.122 4.203 4.320 0.009 0.000 0.218 43 A C 2.572 180.092 177.584 -0.106 0.000 1.188 43 A CA 1.564 53.572 52.037 -0.048 0.000 0.631 43 A CB -0.786 18.194 19.000 -0.034 0.000 0.822 43 A HN 0.910 nan 8.150 nan 0.000 0.447 44 R N -0.616 119.814 120.500 -0.116 0.000 2.090 44 R HA -0.074 4.272 4.340 0.009 0.000 0.228 44 R C 2.143 178.362 176.300 -0.135 0.000 1.110 44 R CA 1.390 57.387 56.100 -0.173 0.000 0.973 44 R CB -0.267 29.923 30.300 -0.183 0.000 0.869 44 R HN 0.692 nan 8.270 nan 0.000 0.440 45 E N 0.282 120.440 120.200 -0.070 0.000 2.110 45 E HA -0.183 4.172 4.350 0.009 0.000 0.193 45 E C 2.055 178.620 176.600 -0.059 0.000 0.988 45 E CA 1.029 57.403 56.400 -0.042 0.000 0.804 45 E CB 0.005 29.717 29.700 0.019 0.000 0.745 45 E HN 0.267 nan 8.360 nan 0.000 0.458 46 R N 0.465 120.926 120.500 -0.065 0.000 2.081 46 R HA -0.085 4.260 4.340 0.009 0.000 0.235 46 R C 2.439 178.677 176.300 -0.103 0.000 1.131 46 R CA 0.904 56.958 56.100 -0.077 0.000 0.960 46 R CB -0.261 29.996 30.300 -0.071 0.000 0.856 46 R HN 0.151 nan 8.270 nan 0.000 0.436 47 L N 0.039 121.179 121.223 -0.139 0.000 2.017 47 L HA -0.144 4.201 4.340 0.009 0.000 0.208 47 L C 2.675 179.527 176.870 -0.030 0.000 1.073 47 L CA 1.268 56.022 54.840 -0.143 0.000 0.745 47 L CB -0.622 41.170 42.059 -0.445 0.000 0.894 47 L HN 0.256 nan 8.230 nan 0.000 0.432 48 A N -0.279 122.494 122.820 -0.079 0.000 1.948 48 A HA -0.222 4.103 4.320 0.009 0.000 0.220 48 A C 2.174 179.749 177.584 -0.015 0.000 1.177 48 A CA 1.610 53.627 52.037 -0.033 0.000 0.636 48 A CB -0.587 18.378 19.000 -0.057 0.000 0.815 48 A HN 0.272 nan 8.150 nan 0.000 0.449 49 L N -1.149 120.046 121.223 -0.047 0.000 2.027 49 L HA -0.099 4.246 4.340 0.009 0.000 0.206 49 L C 2.371 179.184 176.870 -0.094 0.000 1.074 49 L CA 1.758 56.559 54.840 -0.064 0.000 0.745 49 L CB -0.909 41.105 42.059 -0.075 0.000 0.898 49 L HN 0.453 nan 8.230 nan 0.000 0.433 50 L N -1.507 119.631 121.223 -0.140 0.000 2.027 50 L HA -0.070 4.276 4.340 0.009 0.000 0.206 50 L C 0.536 177.183 176.870 -0.371 0.000 1.074 50 L CA 1.329 55.987 54.840 -0.303 0.000 0.745 50 L CB -0.493 41.287 42.059 -0.465 0.000 0.898 50 L HN -0.052 nan 8.230 nan 0.000 0.433 51 F N 0.723 120.631 119.950 -0.070 0.000 2.385 51 F HA 0.206 4.738 4.527 0.008 0.000 0.336 51 F C 0.695 176.470 175.800 -0.042 0.000 1.100 51 F CA -1.082 56.896 58.000 -0.036 0.000 1.116 51 F CB 0.157 39.164 39.000 0.013 0.000 1.166 51 F HN -0.091 nan 8.300 nan 0.000 0.511 52 D N 3.653 124.142 120.400 0.147 0.000 2.668 52 D HA -0.088 4.558 4.640 0.009 0.000 0.285 52 D C -0.276 176.061 176.300 0.061 0.000 1.492 52 D CA 0.483 54.522 54.000 0.065 0.000 1.237 52 D CB -0.742 40.090 40.800 0.054 0.000 1.153 52 D HN 0.356 nan 8.370 nan 0.000 0.571 53 D N 1.233 121.657 120.400 0.040 0.000 3.587 53 D HA 0.034 4.679 4.640 0.009 0.000 0.190 53 D C 1.602 177.905 176.300 0.006 0.000 1.039 53 D CA 1.494 55.505 54.000 0.019 0.000 0.710 53 D CB 0.147 40.945 40.800 -0.003 0.000 1.146 53 D HN 0.652 nan 8.370 nan 0.000 0.552 54 G N 1.435 110.231 108.800 -0.006 0.000 2.131 54 G HA2 -0.230 3.735 3.960 0.009 0.000 0.201 54 G HA3 -0.230 3.735 3.960 0.009 0.000 0.201 54 G C -0.077 174.798 174.900 -0.042 0.000 1.000 54 G CA 0.197 45.283 45.100 -0.024 0.000 0.680 54 G HN 0.872 nan 8.290 nan 0.000 0.514 55 K N -1.904 118.471 120.400 -0.041 0.000 2.636 55 K HA 0.655 4.981 4.320 0.009 0.000 0.286 55 K C -1.550 174.944 176.600 -0.176 0.000 1.100 55 K CA -1.093 55.127 56.287 -0.111 0.000 0.991 55 K CB 0.706 33.145 32.500 -0.102 0.000 1.323 55 K HN 0.652 nan 8.250 nan 0.000 0.478 56 F N 3.205 122.876 119.950 -0.465 0.000 2.787 56 F HA 0.404 4.936 4.527 0.008 0.000 0.340 56 F C -1.371 174.014 175.800 -0.692 0.000 1.232 56 F CA -0.701 56.883 58.000 -0.693 0.000 1.051 56 F CB 1.583 40.226 39.000 -0.594 0.000 1.330 56 F HN 0.560 nan 8.300 nan 0.000 0.522 57 N N 5.257 123.019 118.700 -1.564 0.000 2.439 57 N HA 0.067 4.812 4.740 0.009 0.000 0.243 57 N C -0.471 174.184 175.510 -1.425 0.000 1.088 57 N CA -0.143 52.018 53.050 -1.481 0.000 0.940 57 N CB 1.331 38.482 38.487 -2.227 0.000 1.180 57 N HN 0.736 nan 8.380 nan 0.000 0.505 58 E N 2.921 122.664 120.200 -0.762 0.000 2.301 58 E HA 0.361 4.716 4.350 0.009 0.000 0.275 58 E C -0.300 176.166 176.600 -0.224 0.000 1.030 58 E CA -0.663 55.493 56.400 -0.406 0.000 0.852 58 E CB 0.858 30.469 29.700 -0.147 0.000 1.060 58 E HN 0.553 nan 8.360 nan 0.000 0.401 59 I N 1.387 121.912 120.570 -0.076 0.000 2.569 59 I HA 0.373 4.548 4.170 0.009 0.000 0.296 59 I C -0.191 175.950 176.117 0.040 0.000 1.028 59 I CA -1.131 60.187 61.300 0.029 0.000 1.082 59 I CB 1.519 39.602 38.000 0.140 0.000 1.264 59 I HN 0.781 nan 8.210 nan 0.000 0.429 60 M N 2.791 122.420 119.600 0.049 0.000 2.461 60 M HA -0.217 4.269 4.480 0.009 0.000 0.203 60 M C 1.127 177.443 176.300 0.027 0.000 0.428 60 M CA 1.076 56.414 55.300 0.063 0.000 0.509 60 M CB -1.583 31.062 32.600 0.076 0.000 1.851 60 M HN 1.028 nan 8.290 nan 0.000 0.834 61 T N -1.468 113.045 114.554 -0.069 0.000 2.881 61 T HA -0.074 4.281 4.350 0.009 0.000 0.270 61 T C 0.808 175.349 174.700 -0.265 0.000 1.068 61 T CA 1.782 63.755 62.100 -0.213 0.000 1.131 61 T CB -0.077 68.549 68.868 -0.404 0.000 0.871 61 T HN 0.543 nan 8.240 nan 0.000 0.479 62 F N 1.543 121.509 119.950 0.027 0.000 2.695 62 F HA 0.600 5.133 4.527 0.009 0.000 0.303 62 F C 1.402 177.326 175.800 0.207 0.000 1.091 62 F CA -0.921 57.103 58.000 0.040 0.000 1.300 62 F CB -0.443 38.465 39.000 -0.155 0.000 1.071 62 F HN 0.159 nan 8.300 nan 0.000 0.578 63 A N 1.196 124.178 122.820 0.271 0.000 2.566 63 A HA 0.380 4.705 4.320 0.009 0.000 0.245 63 A C 0.701 178.413 177.584 0.213 0.000 1.056 63 A CA 0.612 52.773 52.037 0.206 0.000 0.757 63 A CB -0.522 18.556 19.000 0.130 0.000 0.979 63 A HN 0.315 nan 8.150 nan 0.000 0.508 64 T N -0.168 114.494 114.554 0.181 0.000 2.926 64 T HA 0.637 4.993 4.350 0.009 0.000 0.289 64 T C 0.261 175.016 174.700 0.093 0.000 1.054 64 T CA -0.102 62.081 62.100 0.139 0.000 1.015 64 T CB 1.260 70.190 68.868 0.104 0.000 1.167 64 T HN 0.794 nan 8.240 nan 0.000 0.526 65 T N -0.304 114.296 114.554 0.076 0.000 2.918 65 T HA 0.252 4.607 4.350 0.009 0.000 0.302 65 T C 0.852 175.576 174.700 0.041 0.000 1.045 65 T CA -0.359 61.776 62.100 0.057 0.000 1.114 65 T CB 0.218 69.118 68.868 0.054 0.000 0.965 65 T HN 0.650 nan 8.240 nan 0.000 0.540 66 R N 2.115 122.636 120.500 0.036 0.000 2.437 66 R HA 0.359 4.704 4.340 0.009 0.000 0.257 66 R C 0.833 177.149 176.300 0.026 0.000 0.927 66 R CA -0.356 55.761 56.100 0.029 0.000 1.078 66 R CB 0.414 30.731 30.300 0.029 0.000 1.161 66 R HN 0.653 nan 8.270 nan 0.000 0.529 67 A N 0.965 123.803 122.820 0.030 0.000 2.445 67 A HA 0.102 4.427 4.320 0.009 0.000 0.242 67 A C 1.073 178.680 177.584 0.038 0.000 1.075 67 A CA 0.483 52.542 52.037 0.037 0.000 0.777 67 A CB 0.503 19.528 19.000 0.042 0.000 1.013 67 A HN 0.201 nan 8.150 nan 0.000 0.493 68 T N 0.059 114.640 114.554 0.044 0.000 2.975 68 T HA 0.203 4.558 4.350 0.009 0.000 0.261 68 T C 0.361 175.090 174.700 0.049 0.000 0.984 68 T CA 0.289 62.410 62.100 0.035 0.000 0.911 68 T CB -0.213 68.666 68.868 0.018 0.000 1.127 68 T HN 0.723 nan 8.240 nan 0.000 0.514 69 E N 0.352 120.610 120.200 0.097 0.000 2.349 69 E HA 0.426 4.782 4.350 0.009 0.000 0.262 69 E C -0.600 176.164 176.600 0.273 0.000 1.088 69 E CA -0.677 55.812 56.400 0.148 0.000 0.899 69 E CB 0.305 30.157 29.700 0.253 0.000 1.044 69 E HN 0.317 nan 8.360 nan 0.000 0.420 70 F N 0.936 120.888 119.950 0.003 0.000 3.067 70 F HA -0.206 4.327 4.527 0.009 0.000 0.279 70 F C 0.861 176.663 175.800 0.002 0.000 0.945 70 F CA 1.073 59.076 58.000 0.005 0.000 0.948 70 F CB -1.935 37.071 39.000 0.009 0.000 0.898 70 F HN 0.795 nan 8.300 nan 0.000 0.746 71 G N 0.453 109.303 108.800 0.083 0.000 2.392 71 G HA2 -0.191 3.774 3.960 0.009 0.000 0.290 71 G HA3 -0.191 3.774 3.960 0.009 0.000 0.290 71 G C 0.407 175.344 174.900 0.060 0.000 1.032 71 G CA 0.072 45.202 45.100 0.051 0.000 1.269 71 G HN 0.510 nan 8.290 nan 0.000 0.511 72 L N 0.457 121.711 121.223 0.051 0.000 2.993 72 L HA 0.145 4.490 4.340 0.009 0.000 0.264 72 L C 2.104 178.976 176.870 0.004 0.000 1.154 72 L CA 1.339 56.202 54.840 0.038 0.000 0.972 72 L CB 0.129 42.225 42.059 0.062 0.000 1.373 72 L HN 0.566 nan 8.230 nan 0.000 0.564 73 D N 0.770 121.169 120.400 -0.001 0.000 2.269 73 D HA -0.180 4.466 4.640 0.009 0.000 0.208 73 D C 1.547 177.821 176.300 -0.042 0.000 0.963 73 D CA 1.056 55.046 54.000 -0.017 0.000 0.864 73 D CB 0.183 40.975 40.800 -0.013 0.000 0.936 73 D HN 0.274 nan 8.370 nan 0.000 0.505 74 K N -1.008 119.360 120.400 -0.053 0.000 2.329 74 K HA 0.127 4.452 4.320 0.009 0.000 0.198 74 K C 0.825 177.344 176.600 -0.135 0.000 1.085 74 K CA 0.147 56.386 56.287 -0.081 0.000 0.961 74 K CB -0.277 32.184 32.500 -0.064 0.000 0.971 74 K HN 0.016 nan 8.250 nan 0.000 0.502 75 Q N 2.274 121.989 119.800 -0.143 0.000 2.465 75 Q HA 0.287 4.632 4.340 0.009 0.000 0.237 75 Q C -1.207 174.624 176.000 -0.281 0.000 1.051 75 Q CA -0.185 55.458 55.803 -0.266 0.000 0.874 75 Q CB 0.609 29.216 28.738 -0.219 0.000 1.207 75 Q HN 0.203 nan 8.270 nan 0.000 0.508 76 R N 4.031 124.319 120.500 -0.353 0.000 2.371 76 R HA 0.354 4.699 4.340 0.009 0.000 0.312 76 R C -0.919 175.176 176.300 -0.341 0.000 0.980 76 R CA -0.579 55.376 56.100 -0.241 0.000 0.867 76 R CB 0.969 31.178 30.300 -0.152 0.000 1.163 76 R HN 0.419 nan 8.270 nan 0.000 0.492 77 F N 2.358 122.254 119.950 -0.090 0.000 2.427 77 F HA 0.197 4.729 4.527 0.009 0.000 0.352 77 F C 0.572 176.366 175.800 -0.011 0.000 1.100 77 F CA -0.327 57.626 58.000 -0.077 0.000 1.191 77 F CB 0.359 39.352 39.000 -0.012 0.000 1.128 77 F HN 0.325 nan 8.300 nan 0.000 0.533 78 Y N 1.469 121.924 120.300 0.258 0.000 2.712 78 Y HA 0.307 4.862 4.550 0.009 0.000 0.333 78 Y C 1.325 177.318 175.900 0.156 0.000 1.225 78 Y CA 0.592 58.822 58.100 0.217 0.000 1.499 78 Y CB 0.122 38.742 38.460 0.268 0.000 1.288 78 Y HN 0.832 nan 8.280 nan 0.000 0.575 79 G N 2.040 111.012 108.800 0.286 0.000 2.195 79 G HA2 -0.354 3.611 3.960 0.009 0.000 0.246 79 G HA3 -0.354 3.611 3.960 0.009 0.000 0.246 79 G C 0.624 175.577 174.900 0.090 0.000 0.984 79 G CA 0.341 45.523 45.100 0.137 0.000 0.633 79 G HN 0.800 nan 8.290 nan 0.000 0.525 80 D N -1.367 119.120 120.400 0.147 0.000 2.931 80 D HA 0.000 4.646 4.640 0.009 0.000 0.228 80 D C 1.940 178.321 176.300 0.135 0.000 1.180 80 D CA 3.459 57.544 54.000 0.142 0.000 0.784 80 D CB -1.240 39.637 40.800 0.127 0.000 1.093 80 D HN 2.194 nan 8.370 nan 0.000 0.421 81 G N -2.897 105.938 108.800 0.059 0.000 2.184 81 G HA2 -0.078 3.887 3.960 0.009 0.000 0.206 81 G HA3 -0.078 3.887 3.960 0.009 0.000 0.206 81 G C 0.140 174.973 174.900 -0.113 0.000 0.995 81 G CA 0.339 45.469 45.100 0.049 0.000 0.651 81 G HN 1.219 nan 8.290 nan 0.000 0.511 82 V N 0.418 120.149 119.914 -0.304 0.000 2.888 82 V HA 0.754 4.879 4.120 0.009 0.000 0.309 82 V C -0.646 175.377 176.094 -0.118 0.000 1.114 82 V CA -0.640 61.465 62.300 -0.325 0.000 0.940 82 V CB 2.334 33.673 31.823 -0.806 0.000 1.021 82 V HN 0.575 nan 8.190 nan 0.000 0.426 83 V N 5.544 125.445 119.914 -0.022 0.000 2.398 83 V HA 0.699 4.824 4.120 0.009 0.000 0.286 83 V C 0.227 176.408 176.094 0.146 0.000 1.026 83 V CA 0.013 62.328 62.300 0.025 0.000 0.868 83 V CB 1.673 33.461 31.823 -0.058 0.000 0.982 83 V HN 1.067 nan 8.190 nan 0.000 0.443 84 T N 1.348 116.030 114.554 0.213 0.000 2.876 84 T HA 0.957 5.312 4.350 0.009 0.000 0.289 84 T C -0.037 174.839 174.700 0.293 0.000 1.014 84 T CA -0.045 62.242 62.100 0.312 0.000 0.986 84 T CB 2.155 71.154 68.868 0.218 0.000 1.021 84 T HN 1.308 nan 8.240 nan 0.000 0.458 85 G N 0.724 109.698 108.800 0.291 0.000 2.367 85 G HA2 0.479 4.444 3.960 0.009 0.000 0.272 85 G HA3 0.479 4.444 3.960 0.009 0.000 0.272 85 G C -2.275 172.344 174.900 -0.468 0.000 1.271 85 G CA -0.336 44.605 45.100 -0.264 0.000 0.893 85 G HN 1.335 nan 8.290 nan 0.000 0.485 86 W N -0.700 119.803 121.300 -1.328 0.000 3.075 86 W HA 0.883 5.549 4.660 0.009 0.000 0.334 86 W C 0.077 175.901 176.519 -1.157 0.000 1.243 86 W CA -0.503 56.099 57.345 -1.238 0.000 1.170 86 W CB 1.164 29.546 29.460 -1.797 0.000 1.452 86 W HN 1.631 nan 8.180 nan 0.000 0.572 87 G N 0.599 109.002 108.800 -0.662 0.000 2.588 87 G HA2 0.559 4.524 3.960 0.009 0.000 0.281 87 G HA3 0.559 4.524 3.960 0.009 0.000 0.281 87 G C -1.895 173.119 174.900 0.189 0.000 1.223 87 G CA -1.301 43.492 45.100 -0.513 0.000 0.871 87 G HN 0.481 nan 8.290 nan 0.000 0.492 88 K N -0.177 120.435 120.400 0.353 0.000 2.378 88 K HA 0.598 4.923 4.320 0.009 0.000 0.252 88 K C -1.034 175.734 176.600 0.280 0.000 0.931 88 K CA -0.816 55.648 56.287 0.294 0.000 0.794 88 K CB 2.775 35.361 32.500 0.142 0.000 1.181 88 K HN 0.708 nan 8.250 nan 0.000 0.425 89 V N -0.085 119.892 119.914 0.104 0.000 2.376 89 V HA 0.350 4.475 4.120 0.009 0.000 0.287 89 V C -0.329 175.743 176.094 -0.036 0.000 1.015 89 V CA -0.534 61.734 62.300 -0.054 0.000 0.834 89 V CB 1.117 32.819 31.823 -0.201 0.000 1.001 89 V HN 0.900 nan 8.190 nan 0.000 0.428 90 D N 3.957 124.335 120.400 -0.037 0.000 2.837 90 D HA -0.196 4.449 4.640 0.009 0.000 0.230 90 D C 1.261 177.554 176.300 -0.012 0.000 1.152 90 D CA 1.726 55.704 54.000 -0.038 0.000 0.736 90 D CB -1.200 39.558 40.800 -0.070 0.000 1.084 90 D HN 1.955 nan 8.370 nan 0.000 0.429 91 G N -0.198 108.610 108.800 0.015 0.000 2.159 91 G HA2 -0.358 3.607 3.960 0.009 0.000 0.256 91 G HA3 -0.358 3.607 3.960 0.009 0.000 0.256 91 G C 0.273 175.196 174.900 0.037 0.000 0.977 91 G CA 0.592 45.708 45.100 0.026 0.000 0.652 91 G HN 0.499 nan 8.290 nan 0.000 0.531 92 R N 0.165 120.691 120.500 0.043 0.000 2.637 92 R HA 0.563 4.908 4.340 0.009 0.000 0.291 92 R C -0.296 176.063 176.300 0.097 0.000 0.963 92 R CA -0.522 55.610 56.100 0.053 0.000 0.901 92 R CB 1.230 31.546 30.300 0.027 0.000 1.160 92 R HN 0.111 nan 8.270 nan 0.000 0.457 93 T N 2.465 117.083 114.554 0.108 0.000 2.799 93 T HA 0.246 4.601 4.350 0.009 0.000 0.296 93 T C -0.182 174.633 174.700 0.191 0.000 0.947 93 T CA -0.285 61.907 62.100 0.153 0.000 1.141 93 T CB 0.558 69.491 68.868 0.108 0.000 0.891 93 T HN 0.398 nan 8.240 nan 0.000 0.533 94 V N 3.145 123.220 119.914 0.268 0.000 2.888 94 V HA 0.789 4.915 4.120 0.009 0.000 0.309 94 V C -1.396 174.929 176.094 0.386 0.000 1.114 94 V CA -1.152 61.337 62.300 0.314 0.000 0.940 94 V CB 1.630 33.577 31.823 0.207 0.000 1.021 94 V HN 0.651 nan 8.190 nan 0.000 0.426 95 F N 3.425 123.529 119.950 0.257 0.000 2.408 95 F HA 0.977 5.509 4.527 0.009 0.000 0.325 95 F C 0.747 176.719 175.800 0.288 0.000 1.082 95 F CA 0.675 58.837 58.000 0.270 0.000 1.032 95 F CB 2.004 41.074 39.000 0.115 0.000 1.259 95 F HN 1.110 nan 8.300 nan 0.000 0.503 96 A N 1.157 124.275 122.820 0.497 0.000 2.586 96 A HA 0.652 4.977 4.320 0.009 0.000 0.291 96 A C -2.163 175.643 177.584 0.370 0.000 1.062 96 A CA -0.724 51.513 52.037 0.335 0.000 0.666 96 A CB 0.888 20.137 19.000 0.416 0.000 1.281 96 A HN 0.834 nan 8.150 nan 0.000 0.421 97 Y N -1.808 118.604 120.300 0.186 0.000 2.581 97 Y HA 0.894 5.449 4.550 0.008 0.000 0.345 97 Y C -0.358 175.578 175.900 0.059 0.000 1.036 97 Y CA -0.938 57.240 58.100 0.131 0.000 1.042 97 Y CB 1.925 40.465 38.460 0.132 0.000 1.289 97 Y HN 1.557 nan 8.280 nan 0.000 0.471 98 A N 2.606 125.565 122.820 0.232 0.000 2.476 98 A HA 0.413 4.738 4.320 0.009 0.000 0.280 98 A C -1.347 176.319 177.584 0.137 0.000 1.081 98 A CA -0.842 51.257 52.037 0.103 0.000 0.753 98 A CB 0.956 19.920 19.000 -0.059 0.000 1.248 98 A HN 0.827 nan 8.150 nan 0.000 0.424 99 Q N 1.090 121.020 119.800 0.217 0.000 2.352 99 Q HA 0.228 4.573 4.340 0.009 0.000 0.260 99 Q C -0.820 175.253 176.000 0.121 0.000 0.976 99 Q CA -0.073 55.843 55.803 0.187 0.000 0.881 99 Q CB 1.333 30.252 28.738 0.302 0.000 1.235 99 Q HN 0.640 nan 8.270 nan 0.000 0.419 100 D N 1.945 122.395 120.400 0.083 0.000 2.454 100 D HA 0.050 4.695 4.640 0.009 0.000 0.225 100 D C -0.216 176.114 176.300 0.051 0.000 1.081 100 D CA -0.413 53.612 54.000 0.041 0.000 0.864 100 D CB 0.405 41.187 40.800 -0.030 0.000 1.040 100 D HN 0.480 nan 8.370 nan 0.000 0.517 101 F N 2.707 122.632 119.950 -0.043 0.000 2.307 101 F HA -0.180 4.352 4.527 0.009 0.000 0.301 101 F C 2.297 178.047 175.800 -0.083 0.000 1.076 101 F CA 1.751 59.718 58.000 -0.055 0.000 1.383 101 F CB -0.040 38.923 39.000 -0.063 0.000 1.055 101 F HN 0.400 nan 8.300 nan 0.000 0.526 102 T N -2.576 111.907 114.554 -0.118 0.000 3.118 102 T HA 0.054 4.409 4.350 0.009 0.000 0.260 102 T C 0.633 175.083 174.700 -0.418 0.000 1.139 102 T CA 0.481 62.447 62.100 -0.223 0.000 1.085 102 T CB -0.793 67.982 68.868 -0.155 0.000 0.934 102 T HN -0.088 nan 8.240 nan 0.000 0.518 103 V N 3.151 122.813 119.914 -0.421 0.000 2.277 103 V HA 0.368 4.493 4.120 0.009 0.000 0.269 103 V C 0.389 176.286 176.094 -0.329 0.000 1.036 103 V CA -0.930 61.035 62.300 -0.558 0.000 0.821 103 V CB 0.109 31.686 31.823 -0.410 0.000 1.052 103 V HN 0.572 nan 8.190 nan 0.000 0.462 104 L N 4.777 125.826 121.223 -0.290 0.000 3.795 104 L HA -0.244 4.101 4.340 0.009 0.000 0.489 104 L C 1.458 178.156 176.870 -0.286 0.000 1.259 104 L CA 0.569 55.303 54.840 -0.178 0.000 0.765 104 L CB -1.544 40.489 42.059 -0.044 0.000 1.519 104 L HN 0.997 nan 8.230 nan 0.000 0.842 105 G N -0.325 108.138 108.800 -0.561 0.000 2.296 105 G HA2 -0.058 3.907 3.960 0.009 0.000 0.282 105 G HA3 -0.058 3.907 3.960 0.009 0.000 0.282 105 G C 1.186 175.798 174.900 -0.479 0.000 1.014 105 G CA 0.814 45.340 45.100 -0.957 0.000 0.812 105 G HN 1.984 nan 8.290 nan 0.000 0.508 106 G N -1.315 107.323 108.800 -0.269 0.000 2.233 106 G HA2 0.008 3.973 3.960 0.009 0.000 0.270 106 G HA3 0.008 3.973 3.960 0.009 0.000 0.270 106 G C 0.945 175.845 174.900 0.001 0.000 1.011 106 G CA 1.439 46.551 45.100 0.019 0.000 0.762 106 G HN 2.425 nan 8.290 nan 0.000 0.511 107 S N -1.302 114.342 115.700 -0.094 0.000 2.569 107 S HA 0.354 4.829 4.470 0.009 0.000 0.274 107 S C 0.504 174.874 174.600 -0.384 0.000 1.353 107 S CA -0.091 58.020 58.200 -0.148 0.000 1.023 107 S CB 1.600 64.734 63.200 -0.111 0.000 0.876 107 S HN 1.162 nan 8.310 nan 0.000 0.540 108 L N 2.874 123.816 121.223 -0.468 0.000 2.356 108 L HA 0.481 4.826 4.340 0.009 0.000 0.282 108 L C 0.815 177.383 176.870 -0.502 0.000 1.132 108 L CA 0.207 54.565 54.840 -0.803 0.000 0.923 108 L CB -0.589 40.919 42.059 -0.918 0.000 1.278 108 L HN 0.950 nan 8.230 nan 0.000 0.436 109 G N 1.933 110.538 108.800 -0.323 0.000 2.616 109 G HA2 0.059 4.025 3.960 0.009 0.000 0.268 109 G HA3 0.059 4.025 3.960 0.009 0.000 0.268 109 G C 0.481 175.320 174.900 -0.102 0.000 1.213 109 G CA -0.197 44.830 45.100 -0.121 0.000 0.926 109 G HN 0.699 nan 8.290 nan 0.000 0.523 110 E N -0.824 119.340 120.200 -0.060 0.000 2.051 110 E HA -0.144 4.211 4.350 0.009 0.000 0.192 110 E C 2.379 178.974 176.600 -0.008 0.000 0.991 110 E CA 1.649 58.019 56.400 -0.050 0.000 0.799 110 E CB -0.066 29.618 29.700 -0.027 0.000 0.748 110 E HN 0.483 nan 8.360 nan 0.000 0.449 111 T N -0.681 113.890 114.554 0.030 0.000 2.821 111 T HA -0.163 4.192 4.350 0.009 0.000 0.267 111 T C 1.536 176.280 174.700 0.073 0.000 1.046 111 T CA 1.486 63.617 62.100 0.052 0.000 1.139 111 T CB -0.462 68.446 68.868 0.067 0.000 0.871 111 T HN 0.421 nan 8.240 nan 0.000 0.454 112 H N 1.101 120.148 119.070 -0.039 0.000 2.289 112 H HA -0.076 4.485 4.556 0.008 0.000 0.296 112 H C 2.339 177.606 175.328 -0.102 0.000 1.091 112 H CA 1.607 57.620 56.048 -0.059 0.000 1.274 112 H CB -0.241 29.471 29.762 -0.083 0.000 1.364 112 H HN 0.329 nan 8.280 nan 0.000 0.490 113 A N 0.898 123.776 122.820 0.096 0.000 1.865 113 A HA -0.239 4.087 4.320 0.009 0.000 0.217 113 A C 2.220 179.794 177.584 -0.017 0.000 1.191 113 A CA 1.759 53.777 52.037 -0.033 0.000 0.623 113 A CB -0.565 18.337 19.000 -0.164 0.000 0.826 113 A HN 0.598 nan 8.150 nan 0.000 0.444 114 N N 0.037 118.735 118.700 -0.003 0.000 2.272 114 N HA -0.140 4.606 4.740 0.009 0.000 0.185 114 N C 1.565 177.096 175.510 0.035 0.000 1.014 114 N CA 1.451 54.509 53.050 0.013 0.000 0.870 114 N CB -0.297 38.201 38.487 0.018 0.000 0.975 114 N HN 0.596 nan 8.380 nan 0.000 0.433 115 K N 0.555 120.973 120.400 0.030 0.000 2.057 115 K HA 0.064 4.390 4.320 0.009 0.000 0.206 115 K C 2.070 178.709 176.600 0.065 0.000 1.050 115 K CA 0.643 56.956 56.287 0.042 0.000 0.935 115 K CB 0.008 32.512 32.500 0.006 0.000 0.715 115 K HN 0.141 nan 8.250 nan 0.000 0.439 116 I N 0.673 121.256 120.570 0.021 0.000 2.315 116 I HA -0.248 3.928 4.170 0.009 0.000 0.248 116 I C 2.154 178.397 176.117 0.209 0.000 1.117 116 I CA 0.871 62.199 61.300 0.046 0.000 1.404 116 I CB -0.168 37.722 38.000 -0.183 0.000 1.071 116 I HN -0.068 nan 8.210 nan 0.000 0.419 117 V N 0.901 120.894 119.914 0.132 0.000 2.287 117 V HA -0.303 3.822 4.120 0.009 0.000 0.248 117 V C 2.640 178.825 176.094 0.151 0.000 1.053 117 V CA 2.012 64.396 62.300 0.140 0.000 1.027 117 V CB -0.720 31.133 31.823 0.050 0.000 0.646 117 V HN 0.381 nan 8.190 nan 0.000 0.447 118 R N 0.849 121.415 120.500 0.110 0.000 2.105 118 R HA -0.122 4.223 4.340 0.009 0.000 0.239 118 R C 2.133 178.488 176.300 0.092 0.000 1.135 118 R CA 1.893 58.048 56.100 0.092 0.000 0.967 118 R CB -0.902 29.453 30.300 0.092 0.000 0.861 118 R HN 0.474 nan 8.270 nan 0.000 0.442 119 A N -0.826 122.082 122.820 0.147 0.000 1.877 119 A HA -0.158 4.168 4.320 0.009 0.000 0.216 119 A C 2.103 179.624 177.584 -0.105 0.000 1.186 119 A CA 1.458 53.582 52.037 0.144 0.000 0.620 119 A CB -0.903 18.266 19.000 0.282 0.000 0.822 119 A HN 0.493 nan 8.150 nan 0.000 0.443 120 Y N 0.279 120.587 120.300 0.012 0.000 2.224 120 Y HA -0.182 4.373 4.550 0.008 0.000 0.289 120 Y C 2.539 178.370 175.900 -0.115 0.000 1.146 120 Y CA 1.838 59.923 58.100 -0.026 0.000 1.182 120 Y CB -0.127 38.367 38.460 0.057 0.000 0.983 120 Y HN 0.440 nan 8.280 nan 0.000 0.524 121 E N -0.095 120.141 120.200 0.059 0.000 2.110 121 E HA -0.209 4.147 4.350 0.009 0.000 0.193 121 E C 2.095 178.615 176.600 -0.133 0.000 0.988 121 E CA 1.275 57.668 56.400 -0.012 0.000 0.804 121 E CB -0.258 29.446 29.700 0.007 0.000 0.745 121 E HN 0.473 nan 8.360 nan 0.000 0.458 122 L N 0.399 121.461 121.223 -0.269 0.000 2.044 122 L HA -0.103 4.242 4.340 0.009 0.000 0.205 122 L C 2.598 179.055 176.870 -0.688 0.000 1.075 122 L CA 0.870 55.449 54.840 -0.435 0.000 0.747 122 L CB -0.419 41.376 42.059 -0.440 0.000 0.903 122 L HN 0.126 nan 8.230 nan 0.000 0.435 123 A N -0.314 121.867 122.820 -1.066 0.000 1.972 123 A HA -0.210 4.115 4.320 0.009 0.000 0.219 123 A C 2.165 179.598 177.584 -0.251 0.000 1.169 123 A CA 1.468 53.043 52.037 -0.770 0.000 0.635 123 A CB -0.521 18.132 19.000 -0.579 0.000 0.810 123 A HN 0.305 nan 8.150 nan 0.000 0.446 124 L N -0.440 120.686 121.223 -0.161 0.000 2.109 124 L HA -0.011 4.334 4.340 0.009 0.000 0.207 124 L C 2.184 179.026 176.870 -0.047 0.000 1.086 124 L CA 1.843 56.662 54.840 -0.034 0.000 0.760 124 L CB -0.485 41.587 42.059 0.021 0.000 0.910 124 L HN 0.302 nan 8.230 nan 0.000 0.437 125 K N -1.015 119.331 120.400 -0.090 0.000 2.097 125 K HA -0.083 4.242 4.320 0.009 0.000 0.205 125 K C 1.676 178.240 176.600 -0.061 0.000 1.050 125 K CA 1.694 57.939 56.287 -0.069 0.000 0.938 125 K CB -0.088 32.362 32.500 -0.083 0.000 0.718 125 K HN 0.426 nan 8.250 nan 0.000 0.442 126 V N -3.357 116.506 119.914 -0.084 0.000 3.660 126 V HA 0.340 4.465 4.120 0.009 0.000 0.276 126 V C 0.693 176.785 176.094 -0.004 0.000 1.317 126 V CA 0.275 62.548 62.300 -0.045 0.000 1.097 126 V CB -0.015 31.780 31.823 -0.048 0.000 0.863 126 V HN 0.329 nan 8.190 nan 0.000 0.438 127 G N 0.407 109.207 108.800 -0.000 0.000 2.326 127 G HA2 0.150 4.116 3.960 0.009 0.000 0.286 127 G HA3 0.150 4.116 3.960 0.009 0.000 0.286 127 G C 0.016 174.958 174.900 0.070 0.000 1.096 127 G CA 0.314 45.440 45.100 0.043 0.000 1.003 127 G HN 1.734 nan 8.290 nan 0.000 0.503 128 A N 0.243 123.110 122.820 0.079 0.000 2.365 128 A HA 0.977 5.303 4.320 0.009 0.000 0.318 128 A C -2.096 175.577 177.584 0.149 0.000 1.091 128 A CA -1.727 50.401 52.037 0.151 0.000 0.763 128 A CB 1.967 21.151 19.000 0.305 0.000 1.248 128 A HN 0.161 nan 8.150 nan 0.000 0.442 129 P HA 0.287 nan 4.420 nan 0.000 0.271 129 P C -0.716 176.672 177.300 0.146 0.000 1.244 129 P CA -0.141 63.025 63.100 0.109 0.000 0.793 129 P CB 0.748 32.482 31.700 0.056 0.000 0.984 130 V N 2.183 122.151 119.914 0.089 0.000 2.569 130 V HA 0.518 4.643 4.120 0.009 0.000 0.301 130 V C -1.109 174.993 176.094 0.014 0.000 1.044 130 V CA -0.926 61.396 62.300 0.037 0.000 0.874 130 V CB 1.762 33.434 31.823 -0.253 0.000 1.002 130 V HN 0.367 nan 8.190 nan 0.000 0.424 131 V N 5.471 125.379 119.914 -0.010 0.000 2.384 131 V HA 0.937 5.062 4.120 0.009 0.000 0.287 131 V C 0.399 176.326 176.094 -0.278 0.000 1.020 131 V CA 0.470 62.718 62.300 -0.088 0.000 0.850 131 V CB 1.257 33.016 31.823 -0.107 0.000 0.987 131 V HN 1.237 nan 8.190 nan 0.000 0.436 132 G N 6.389 114.957 108.800 -0.386 0.000 2.404 132 G HA2 0.549 4.514 3.960 0.009 0.000 0.316 132 G HA3 0.549 4.514 3.960 0.009 0.000 0.316 132 G C -0.248 174.328 174.900 -0.540 0.000 1.074 132 G CA -0.674 43.777 45.100 -1.082 0.000 0.989 132 G HN 0.884 nan 8.290 nan 0.000 0.430 133 I N 2.826 123.113 120.570 -0.471 0.000 2.260 133 I HA 0.052 4.228 4.170 0.009 0.000 0.297 133 I C -0.157 175.968 176.117 0.014 0.000 1.143 133 I CA -0.627 60.583 61.300 -0.150 0.000 1.271 133 I CB 0.031 37.962 38.000 -0.115 0.000 1.461 133 I HN 0.290 nan 8.210 nan 0.000 0.530 134 N N 4.663 123.414 118.700 0.084 0.000 2.530 134 N HA 0.205 4.950 4.740 0.009 0.000 0.273 134 N C -0.204 175.378 175.510 0.119 0.000 1.173 134 N CA 0.182 53.346 53.050 0.191 0.000 0.967 134 N CB 0.668 39.270 38.487 0.192 0.000 1.109 134 N HN 0.403 nan 8.380 nan 0.000 0.453 135 D N 0.087 120.577 120.400 0.149 0.000 3.595 135 D HA 0.077 4.722 4.640 0.009 0.000 0.253 135 D C -1.563 174.861 176.300 0.206 0.000 1.395 135 D CA -0.051 54.009 54.000 0.099 0.000 0.820 135 D CB 0.042 40.899 40.800 0.094 0.000 1.431 135 D HN 0.313 nan 8.370 nan 0.000 0.690 136 S N -0.905 114.894 115.700 0.164 0.000 2.538 136 S HA 0.624 5.099 4.470 0.009 0.000 0.288 136 S C 1.220 175.898 174.600 0.131 0.000 1.108 136 S CA -0.031 58.282 58.200 0.187 0.000 0.971 136 S CB 1.511 64.791 63.200 0.134 0.000 1.041 136 S HN 0.192 nan 8.310 nan 0.000 0.483 137 G N 2.086 110.993 108.800 0.178 0.000 2.484 137 G HA2 0.468 4.434 3.960 0.009 0.000 0.218 137 G HA3 0.468 4.434 3.960 0.009 0.000 0.218 137 G C 0.867 175.798 174.900 0.053 0.000 1.130 137 G CA 0.499 45.666 45.100 0.112 0.000 0.784 137 G HN 1.512 nan 8.290 nan 0.000 0.543 138 G N -1.380 107.464 108.800 0.073 0.000 2.278 138 G HA2 0.499 4.464 3.960 0.009 0.000 0.265 138 G HA3 0.499 4.464 3.960 0.009 0.000 0.265 138 G C -0.178 174.808 174.900 0.143 0.000 1.329 138 G CA -0.223 44.951 45.100 0.123 0.000 1.017 138 G HN 1.078 nan 8.290 nan 0.000 0.472 139 A N -0.253 122.711 122.820 0.240 0.000 2.507 139 A HA 0.561 4.886 4.320 0.009 0.000 0.235 139 A C 0.900 178.486 177.584 0.004 0.000 1.070 139 A CA 1.049 53.191 52.037 0.176 0.000 0.768 139 A CB 0.113 19.273 19.000 0.268 0.000 1.011 139 A HN 1.096 nan 8.150 nan 0.000 0.502 140 R N 2.475 122.930 120.500 -0.074 0.000 2.248 140 R HA 0.320 4.665 4.340 0.009 0.000 0.337 140 R C 0.548 176.798 176.300 -0.082 0.000 1.106 140 R CA -0.305 55.745 56.100 -0.083 0.000 0.959 140 R CB -0.237 30.004 30.300 -0.098 0.000 1.075 140 R HN 0.773 nan 8.270 nan 0.000 0.480 141 I N 3.067 123.581 120.570 -0.092 0.000 2.335 141 I HA -0.324 3.851 4.170 0.009 0.000 0.251 141 I C 1.459 177.419 176.117 -0.261 0.000 1.129 141 I CA 1.201 62.415 61.300 -0.144 0.000 1.402 141 I CB -0.104 37.808 38.000 -0.147 0.000 1.069 141 I HN 0.666 nan 8.210 nan 0.000 0.424 142 Q N 0.834 120.478 119.800 -0.259 0.000 2.368 142 Q HA -0.168 4.178 4.340 0.009 0.000 0.210 142 Q C 1.381 177.302 176.000 -0.131 0.000 0.982 142 Q CA 1.105 56.724 55.803 -0.306 0.000 0.884 142 Q CB -0.136 28.546 28.738 -0.095 0.000 0.933 142 Q HN 0.539 nan 8.270 nan 0.000 0.460 143 E N -0.711 119.437 120.200 -0.088 0.000 2.476 143 E HA 0.186 4.541 4.350 0.009 0.000 0.196 143 E C 0.877 177.461 176.600 -0.027 0.000 1.029 143 E CA 0.074 56.455 56.400 -0.031 0.000 0.896 143 E CB 0.390 30.073 29.700 -0.030 0.000 1.012 143 E HN 0.365 nan 8.360 nan 0.000 0.475 144 G N 2.208 110.974 108.800 -0.056 0.000 2.672 144 G HA2 -0.485 3.481 3.960 0.009 0.000 0.324 144 G HA3 -0.485 3.481 3.960 0.009 0.000 0.324 144 G C 1.180 176.080 174.900 -0.000 0.000 1.286 144 G CA 0.720 45.805 45.100 -0.026 0.000 1.004 144 G HN 0.418 nan 8.290 nan 0.000 0.548 145 A N -1.637 121.192 122.820 0.015 0.000 2.067 145 A HA 0.270 4.596 4.320 0.009 0.000 0.219 145 A C 2.524 180.116 177.584 0.014 0.000 1.158 145 A CA 2.326 54.377 52.037 0.023 0.000 0.661 145 A CB -0.266 18.750 19.000 0.026 0.000 0.801 145 A HN 0.841 nan 8.150 nan 0.000 0.452 146 L N -0.467 120.758 121.223 0.003 0.000 2.131 146 L HA -0.078 4.268 4.340 0.009 0.000 0.210 146 L C 2.746 179.592 176.870 -0.039 0.000 1.092 146 L CA 2.009 56.842 54.840 -0.012 0.000 0.759 146 L CB -1.066 40.989 42.059 -0.008 0.000 0.903 146 L HN 0.439 nan 8.230 nan 0.000 0.435 147 S N -1.061 114.613 115.700 -0.043 0.000 2.368 147 S HA -0.091 4.384 4.470 0.009 0.000 0.224 147 S C 2.021 176.586 174.600 -0.059 0.000 1.029 147 S CA 0.868 59.011 58.200 -0.096 0.000 0.988 147 S CB -0.060 63.096 63.200 -0.073 0.000 0.838 147 S HN 0.387 nan 8.310 nan 0.000 0.462 148 L N 0.891 122.150 121.223 0.059 0.000 2.056 148 L HA -0.040 4.305 4.340 0.009 0.000 0.207 148 L C 2.710 179.619 176.870 0.066 0.000 1.078 148 L CA 1.562 56.497 54.840 0.157 0.000 0.749 148 L CB -0.618 41.517 42.059 0.126 0.000 0.901 148 L HN 0.325 nan 8.230 nan 0.000 0.433 149 E N 0.729 120.934 120.200 0.008 0.000 2.118 149 E HA -0.164 4.191 4.350 0.009 0.000 0.195 149 E C 2.107 178.662 176.600 -0.075 0.000 0.992 149 E CA 1.393 57.782 56.400 -0.018 0.000 0.804 149 E CB -0.292 29.399 29.700 -0.014 0.000 0.741 149 E HN 0.362 nan 8.360 nan 0.000 0.458 150 G N -0.915 107.811 108.800 -0.124 0.000 2.418 150 G HA2 -0.278 3.687 3.960 0.009 0.000 0.217 150 G HA3 -0.278 3.687 3.960 0.009 0.000 0.217 150 G C 1.350 176.070 174.900 -0.299 0.000 1.158 150 G CA 0.920 45.897 45.100 -0.204 0.000 0.771 150 G HN 0.356 nan 8.290 nan 0.000 0.545 151 Y N 1.044 121.145 120.300 -0.333 0.000 2.128 151 Y HA -0.121 4.434 4.550 0.008 0.000 0.284 151 Y C 3.148 178.431 175.900 -1.028 0.000 1.154 151 Y CA 0.800 58.475 58.100 -0.708 0.000 1.149 151 Y CB -0.325 37.807 38.460 -0.547 0.000 0.976 151 Y HN 0.250 nan 8.280 nan 0.000 0.505 152 G N -0.362 108.241 108.800 -0.328 0.000 2.469 152 G HA2 -0.345 3.620 3.960 0.009 0.000 0.219 152 G HA3 -0.345 3.620 3.960 0.009 0.000 0.219 152 G C 1.841 176.663 174.900 -0.130 0.000 1.150 152 G CA 1.134 46.148 45.100 -0.144 0.000 0.763 152 G HN 0.498 nan 8.290 nan 0.000 0.561 153 A N -0.096 122.639 122.820 -0.142 0.000 1.902 153 A HA 0.063 4.388 4.320 0.009 0.000 0.217 153 A C 2.639 180.160 177.584 -0.106 0.000 1.181 153 A CA 2.020 54.002 52.037 -0.091 0.000 0.623 153 A CB -0.810 18.143 19.000 -0.077 0.000 0.818 153 A HN 0.723 nan 8.150 nan 0.000 0.443 154 V N -0.922 118.879 119.914 -0.189 0.000 2.358 154 V HA -0.164 3.961 4.120 0.009 0.000 0.246 154 V C 2.207 178.277 176.094 -0.040 0.000 1.047 154 V CA 2.192 64.405 62.300 -0.145 0.000 1.035 154 V CB -0.828 30.916 31.823 -0.132 0.000 0.658 154 V HN 0.463 nan 8.190 nan 0.000 0.452 155 F N 1.238 121.182 119.950 -0.011 0.000 2.126 155 F HA -0.111 4.421 4.527 0.009 0.000 0.299 155 F C 2.477 178.238 175.800 -0.065 0.000 1.096 155 F CA 1.907 59.891 58.000 -0.025 0.000 1.255 155 F CB -1.298 37.703 39.000 0.002 0.000 0.997 155 F HN 0.214 nan 8.300 nan 0.000 0.479 156 K N -0.446 120.029 120.400 0.126 0.000 2.147 156 K HA -0.181 4.144 4.320 0.009 0.000 0.205 156 K C 2.031 178.627 176.600 -0.007 0.000 1.049 156 K CA 1.143 57.459 56.287 0.049 0.000 0.936 156 K CB -0.015 32.504 32.500 0.030 0.000 0.722 156 K HN 0.077 nan 8.250 nan 0.000 0.446 157 M N 0.827 120.383 119.600 -0.073 0.000 2.175 157 M HA -0.107 4.378 4.480 0.009 0.000 0.264 157 M C 1.503 177.678 176.300 -0.209 0.000 1.063 157 M CA 1.564 56.774 55.300 -0.149 0.000 1.119 157 M CB -1.321 31.125 32.600 -0.257 0.000 1.377 157 M HN 0.228 nan 8.290 nan 0.000 0.415 158 N N -0.152 118.400 118.700 -0.246 0.000 2.104 158 N HA -0.133 4.612 4.740 0.009 0.000 0.190 158 N C 1.756 177.267 175.510 0.002 0.000 1.024 158 N CA 1.166 54.139 53.050 -0.128 0.000 0.853 158 N CB -0.039 38.438 38.487 -0.017 0.000 1.008 158 N HN 0.073 nan 8.380 nan 0.000 0.424 159 V N 1.058 120.974 119.914 0.004 0.000 2.323 159 V HA -0.174 3.951 4.120 0.009 0.000 0.244 159 V C 2.239 178.346 176.094 0.022 0.000 1.041 159 V CA 1.241 63.548 62.300 0.012 0.000 1.025 159 V CB -0.354 31.469 31.823 0.000 0.000 0.656 159 V HN 0.353 nan 8.190 nan 0.000 0.451 160 M N 0.177 119.789 119.600 0.020 0.000 2.108 160 M HA -0.127 4.358 4.480 0.009 0.000 0.261 160 M C 2.243 178.577 176.300 0.057 0.000 1.066 160 M CA 2.258 57.578 55.300 0.032 0.000 1.107 160 M CB -1.412 31.205 32.600 0.029 0.000 1.356 160 M HN 0.409 nan 8.290 nan 0.000 0.406 161 A N -0.806 122.065 122.820 0.085 0.000 2.169 161 A HA 0.049 4.374 4.320 0.009 0.000 0.212 161 A C 1.361 179.048 177.584 0.172 0.000 1.153 161 A CA 0.190 52.317 52.037 0.149 0.000 0.756 161 A CB -0.404 18.741 19.000 0.242 0.000 0.813 161 A HN 0.389 nan 8.150 nan 0.000 0.471 162 S N 0.067 115.843 115.700 0.128 0.000 2.555 162 S HA 0.358 4.833 4.470 0.009 0.000 0.293 162 S C 1.414 176.062 174.600 0.079 0.000 1.248 162 S CA 0.922 59.203 58.200 0.135 0.000 1.096 162 S CB -0.388 62.857 63.200 0.076 0.000 0.881 162 S HN 1.787 nan 8.310 nan 0.000 0.498 163 G N 2.962 111.831 108.800 0.115 0.000 2.162 163 G HA2 -0.237 3.729 3.960 0.009 0.000 0.260 163 G HA3 -0.237 3.729 3.960 0.009 0.000 0.260 163 G C 0.546 175.216 174.900 -0.384 0.000 0.976 163 G CA 0.364 45.280 45.100 -0.306 0.000 0.655 163 G HN 0.821 nan 8.290 nan 0.000 0.533 164 V N 0.170 120.116 119.914 0.052 0.000 2.806 164 V HA 0.427 4.552 4.120 0.009 0.000 0.239 164 V C 1.116 177.429 176.094 0.364 0.000 1.113 164 V CA 1.648 64.009 62.300 0.103 0.000 1.137 164 V CB 0.197 32.077 31.823 0.095 0.000 0.865 164 V HN 0.789 nan 8.190 nan 0.000 0.482 165 I N -2.019 118.817 120.570 0.444 0.000 2.569 165 I HA 0.606 4.781 4.170 0.009 0.000 0.290 165 I C -3.162 173.119 176.117 0.273 0.000 1.088 165 I CA -2.582 58.928 61.300 0.350 0.000 1.047 165 I CB 2.231 40.354 38.000 0.205 0.000 1.237 165 I HN -0.066 nan 8.210 nan 0.000 0.421 166 P HA 0.069 nan 4.420 nan 0.000 0.264 166 P C -1.289 176.097 177.300 0.144 0.000 1.183 166 P CA 0.324 63.374 63.100 -0.082 0.000 0.763 166 P CB 0.366 31.956 31.700 -0.184 0.000 0.807 167 Q N 2.691 122.636 119.800 0.241 0.000 2.320 167 Q HA 0.506 4.851 4.340 0.009 0.000 0.268 167 Q C -0.621 175.514 176.000 0.226 0.000 1.023 167 Q CA -0.338 55.617 55.803 0.253 0.000 0.744 167 Q CB 1.547 30.484 28.738 0.332 0.000 1.246 167 Q HN 0.423 nan 8.270 nan 0.000 0.462 168 I N 1.730 122.397 120.570 0.162 0.000 2.404 168 I HA 0.380 4.555 4.170 0.009 0.000 0.293 168 I C -0.202 175.970 176.117 0.092 0.000 0.992 168 I CA -0.552 60.831 61.300 0.138 0.000 1.149 168 I CB 2.104 40.130 38.000 0.042 0.000 1.315 168 I HN 0.409 nan 8.210 nan 0.000 0.446 169 T N 6.926 121.552 114.554 0.120 0.000 2.794 169 T HA 0.572 4.927 4.350 0.009 0.000 0.280 169 T C -0.124 174.613 174.700 0.062 0.000 0.987 169 T CA -0.321 61.833 62.100 0.090 0.000 0.993 169 T CB 1.162 70.113 68.868 0.138 0.000 0.939 169 T HN 0.282 nan 8.240 nan 0.000 0.449 170 I N 3.834 124.410 120.570 0.010 0.000 2.359 170 I HA 0.311 4.486 4.170 0.009 0.000 0.284 170 I C -0.268 175.865 176.117 0.026 0.000 1.018 170 I CA -0.835 60.468 61.300 0.006 0.000 1.173 170 I CB 1.456 39.431 38.000 -0.042 0.000 1.326 170 I HN 0.444 nan 8.210 nan 0.000 0.462 171 M N 7.481 127.110 119.600 0.048 0.000 2.201 171 M HA 0.388 4.873 4.480 0.009 0.000 0.345 171 M C -0.019 176.316 176.300 0.060 0.000 1.352 171 M CA -0.024 55.310 55.300 0.056 0.000 1.218 171 M CB 0.522 33.153 32.600 0.052 0.000 1.512 171 M HN 0.564 nan 8.290 nan 0.000 0.447 172 A N 4.077 126.918 122.820 0.036 0.000 2.812 172 A HA 0.747 5.072 4.320 0.009 0.000 0.294 172 A C 0.245 177.798 177.584 -0.051 0.000 1.014 172 A CA 0.064 52.109 52.037 0.012 0.000 1.024 172 A CB -0.433 18.566 19.000 -0.002 0.000 1.162 172 A HN 0.894 nan 8.150 nan 0.000 0.511 173 G N -0.045 108.715 108.800 -0.066 0.000 2.663 173 G HA2 0.648 4.613 3.960 0.009 0.000 0.299 173 G HA3 0.648 4.613 3.960 0.009 0.000 0.299 173 G C -3.382 171.376 174.900 -0.236 0.000 1.372 173 G CA -0.974 44.002 45.100 -0.207 0.000 0.781 173 G HN -0.100 nan 8.290 nan 0.000 0.491 174 P HA 0.440 nan 4.420 nan 0.000 0.219 174 P C -0.134 177.011 177.300 -0.258 0.000 1.847 174 P CA -0.006 62.871 63.100 -0.371 0.000 1.110 174 P CB 0.729 31.949 31.700 -0.799 0.000 1.839 175 A N 2.738 125.415 122.820 -0.238 0.000 2.409 175 A HA 0.596 4.921 4.320 0.009 0.000 0.262 175 A C 0.331 177.634 177.584 -0.468 0.000 1.113 175 A CA -0.147 51.746 52.037 -0.240 0.000 0.790 175 A CB 0.127 19.035 19.000 -0.153 0.000 1.046 175 A HN 0.525 nan 8.150 nan 0.000 0.496 176 A N 2.135 124.768 122.820 -0.311 0.000 2.498 176 A HA 0.874 5.199 4.320 0.009 0.000 0.298 176 A C 0.816 178.333 177.584 -0.112 0.000 1.075 176 A CA 0.243 52.121 52.037 -0.266 0.000 0.714 176 A CB 0.689 19.645 19.000 -0.074 0.000 1.299 176 A HN 2.801 nan 8.150 nan 0.000 0.407 177 G N 0.923 109.686 108.800 -0.062 0.000 2.611 177 G HA2 -0.024 3.942 3.960 0.009 0.000 0.301 177 G HA3 -0.024 3.942 3.960 0.009 0.000 0.301 177 G C 1.413 176.160 174.900 -0.254 0.000 1.233 177 G CA 1.158 46.199 45.100 -0.099 0.000 0.993 177 G HN 2.200 nan 8.290 nan 0.000 0.553 178 G N 0.097 108.705 108.800 -0.320 0.000 2.485 178 G HA2 0.188 4.153 3.960 0.009 0.000 0.221 178 G HA3 0.188 4.153 3.960 0.009 0.000 0.221 178 G C 2.052 176.593 174.900 -0.597 0.000 1.115 178 G CA 2.658 47.362 45.100 -0.659 0.000 0.751 178 G HN 1.929 nan 8.290 nan 0.000 0.567 179 A N -0.239 122.431 122.820 -0.250 0.000 2.225 179 A HA 0.209 4.534 4.320 0.009 0.000 0.215 179 A C 2.375 179.966 177.584 0.012 0.000 1.164 179 A CA 1.375 53.473 52.037 0.101 0.000 0.710 179 A CB -0.181 18.888 19.000 0.114 0.000 0.780 179 A HN 0.277 nan 8.150 nan 0.000 0.473 180 V N -2.005 117.800 119.914 -0.182 0.000 2.725 180 V HA -0.137 3.988 4.120 0.009 0.000 0.247 180 V C 2.068 178.019 176.094 -0.237 0.000 1.058 180 V CA 1.153 63.286 62.300 -0.278 0.000 1.080 180 V CB -0.692 30.841 31.823 -0.483 0.000 0.713 180 V HN 0.740 nan 8.190 nan 0.000 0.465 181 Y N -0.551 119.691 120.300 -0.095 0.000 2.263 181 Y HA -0.200 4.355 4.550 0.009 0.000 0.292 181 Y C 2.917 178.694 175.900 -0.205 0.000 1.130 181 Y CA 1.366 59.292 58.100 -0.289 0.000 1.179 181 Y CB -0.193 37.828 38.460 -0.733 0.000 0.998 181 Y HN 0.229 nan 8.280 nan 0.000 0.532 182 S N 0.193 116.110 115.700 0.362 0.000 2.359 182 S HA -0.131 4.345 4.470 0.009 0.000 0.224 182 S C -0.676 174.070 174.600 0.243 0.000 1.035 182 S CA 1.587 60.034 58.200 0.411 0.000 1.018 182 S CB -1.117 62.410 63.200 0.546 0.000 0.876 182 S HN 0.185 nan 8.310 nan 0.000 0.448 183 P HA -0.027 nan 4.420 nan 0.000 0.216 183 P C 1.437 178.799 177.300 0.104 0.000 1.150 183 P CA 1.576 64.769 63.100 0.156 0.000 0.837 183 P CB -0.221 31.541 31.700 0.102 0.000 0.786 184 A N -0.695 122.163 122.820 0.063 0.000 1.933 184 A HA -0.154 4.171 4.320 0.009 0.000 0.218 184 A C 2.075 179.687 177.584 0.047 0.000 1.175 184 A CA 1.416 53.478 52.037 0.043 0.000 0.628 184 A CB -1.616 17.422 19.000 0.063 0.000 0.814 184 A HN 0.154 nan 8.150 nan 0.000 0.444 185 L N 0.397 121.646 121.223 0.042 0.000 2.478 185 L HA 0.004 4.350 4.340 0.009 0.000 0.223 185 L C 1.540 178.459 176.870 0.082 0.000 1.140 185 L CA 0.577 55.437 54.840 0.033 0.000 0.842 185 L CB -0.765 41.297 42.059 0.005 0.000 0.953 185 L HN 0.542 nan 8.230 nan 0.000 0.452 186 T N -4.404 110.219 114.554 0.116 0.000 2.788 186 T HA 0.067 4.422 4.350 0.009 0.000 0.280 186 T C 0.802 175.528 174.700 0.043 0.000 0.984 186 T CA -0.650 61.534 62.100 0.141 0.000 0.972 186 T CB 1.101 70.084 68.868 0.192 0.000 1.039 186 T HN -0.017 nan 8.240 nan 0.000 0.530 187 D N -0.339 120.061 120.400 0.000 0.000 2.162 187 D HA 0.118 4.763 4.640 0.009 0.000 0.203 187 D C -0.099 175.598 176.300 -1.005 0.000 0.967 187 D CA 1.160 54.936 54.000 -0.374 0.000 0.840 187 D CB -0.001 40.654 40.800 -0.242 0.000 0.972 187 D HN 0.498 nan 8.370 nan 0.000 0.482 188 F N -0.117 119.664 119.950 -0.281 0.000 2.569 188 F HA 0.448 4.980 4.527 0.008 0.000 0.312 188 F C -0.248 175.574 175.800 0.037 0.000 1.109 188 F CA -0.870 56.896 58.000 -0.390 0.000 0.919 188 F CB 2.086 40.988 39.000 -0.163 0.000 1.211 188 F HN -0.364 nan 8.300 nan 0.000 0.446 189 I N 4.551 125.429 120.570 0.514 0.000 2.382 189 I HA 0.394 4.569 4.170 0.009 0.000 0.285 189 I C -0.804 175.501 176.117 0.314 0.000 1.007 189 I CA -0.388 61.106 61.300 0.324 0.000 1.142 189 I CB 1.276 39.393 38.000 0.194 0.000 1.289 189 I HN 0.459 nan 8.210 nan 0.000 0.453 190 I N 6.990 127.704 120.570 0.240 0.000 2.304 190 I HA 0.400 4.575 4.170 0.009 0.000 0.291 190 I C -0.133 176.047 176.117 0.106 0.000 1.018 190 I CA -0.138 61.286 61.300 0.206 0.000 1.260 190 I CB 1.355 39.407 38.000 0.088 0.000 1.390 190 I HN 0.551 nan 8.210 nan 0.000 0.475 191 M N 7.064 126.717 119.600 0.089 0.000 2.535 191 M HA 0.580 5.065 4.480 0.009 0.000 0.314 191 M C -1.356 174.963 176.300 0.032 0.000 1.153 191 M CA -0.684 54.638 55.300 0.036 0.000 0.924 191 M CB 2.248 34.826 32.600 -0.037 0.000 1.710 191 M HN 0.363 nan 8.290 nan 0.000 0.451 192 I N 3.810 124.420 120.570 0.068 0.000 2.440 192 I HA 0.315 4.490 4.170 0.009 0.000 0.294 192 I C -0.272 175.947 176.117 0.171 0.000 0.995 192 I CA -0.326 61.032 61.300 0.097 0.000 1.306 192 I CB 1.329 39.391 38.000 0.103 0.000 1.407 192 I HN 0.536 nan 8.210 nan 0.000 0.501 193 K N 4.302 124.783 120.400 0.135 0.000 2.156 193 K HA 0.903 5.228 4.320 0.009 0.000 0.271 193 K C -0.218 176.556 176.600 0.291 0.000 0.995 193 K CA -0.635 55.789 56.287 0.228 0.000 0.890 193 K CB 1.702 34.252 32.500 0.084 0.000 1.073 193 K HN 0.857 nan 8.250 nan 0.000 0.454 194 G N 1.575 110.627 108.800 0.420 0.000 2.328 194 G HA2 -0.073 3.893 3.960 0.009 0.000 0.299 194 G HA3 -0.073 3.893 3.960 0.009 0.000 0.299 194 G C -0.527 174.388 174.900 0.025 0.000 1.435 194 G CA -0.340 44.861 45.100 0.169 0.000 0.865 194 G HN 0.649 nan 8.290 nan 0.000 0.601 195 D N 0.103 120.509 120.400 0.010 0.000 2.133 195 D HA 0.025 4.670 4.640 0.009 0.000 0.195 195 D C 2.032 178.319 176.300 -0.022 0.000 0.997 195 D CA 1.991 55.993 54.000 0.003 0.000 0.840 195 D CB -0.131 40.700 40.800 0.051 0.000 0.947 195 D HN 1.024 nan 8.370 nan 0.000 0.452 196 A N 0.667 123.428 122.820 -0.098 0.000 2.701 196 A HA 0.029 4.354 4.320 0.009 0.000 0.290 196 A C -0.264 177.098 177.584 -0.370 0.000 1.534 196 A CA -0.225 51.674 52.037 -0.230 0.000 1.137 196 A CB -1.445 17.402 19.000 -0.255 0.000 1.032 196 A HN 0.271 nan 8.150 nan 0.000 0.580 197 Y N 0.831 120.868 120.300 -0.437 0.000 2.567 197 Y HA -0.194 4.361 4.550 0.008 0.000 0.348 197 Y C 1.024 176.471 175.900 -0.755 0.000 1.235 197 Y CA 0.927 58.708 58.100 -0.533 0.000 1.364 197 Y CB -0.901 37.358 38.460 -0.335 0.000 1.216 197 Y HN 0.671 nan 8.280 nan 0.000 0.727 198 Y N -1.947 118.404 120.300 0.084 0.000 2.627 198 Y HA 0.451 5.006 4.550 0.009 0.000 0.103 198 Y C 0.111 175.902 175.900 -0.183 0.000 0.930 198 Y CA -0.560 57.529 58.100 -0.019 0.000 1.840 198 Y CB 0.228 38.744 38.460 0.092 0.000 1.162 198 Y HN 0.403 nan 8.280 nan 0.000 0.218 199 M N 0.586 120.224 119.600 0.063 0.000 2.365 199 M HA 0.680 5.165 4.480 0.009 0.000 0.287 199 M C -2.095 174.178 176.300 -0.045 0.000 1.154 199 M CA -0.634 54.532 55.300 -0.224 0.000 0.941 199 M CB 3.153 35.609 32.600 -0.240 0.000 1.704 199 M HN 0.320 nan 8.290 nan 0.000 0.479 200 F N -0.464 119.494 119.950 0.013 0.000 2.688 200 F HA 0.643 5.175 4.527 0.009 0.000 0.308 200 F C -0.404 175.348 175.800 -0.079 0.000 1.117 200 F CA -1.174 56.835 58.000 0.016 0.000 0.976 200 F CB 0.378 39.418 39.000 0.068 0.000 1.291 200 F HN 0.297 nan 8.300 nan 0.000 0.439 201 V N 0.248 120.258 119.914 0.160 0.000 2.307 201 V HA -0.044 4.082 4.120 0.009 0.000 0.245 201 V C 0.732 176.907 176.094 0.136 0.000 1.045 201 V CA 2.196 64.506 62.300 0.017 0.000 1.024 201 V CB -0.560 31.252 31.823 -0.019 0.000 0.651 201 V HN 0.898 nan 8.190 nan 0.000 0.449 202 T N -0.070 114.589 114.554 0.173 0.000 2.824 202 T HA 0.609 4.965 4.350 0.009 0.000 0.282 202 T C 0.227 174.903 174.700 -0.039 0.000 0.993 202 T CA -0.053 62.107 62.100 0.100 0.000 0.967 202 T CB 1.541 70.428 68.868 0.032 0.000 0.960 202 T HN 0.415 nan 8.240 nan 0.000 0.441 203 G N 2.496 111.279 108.800 -0.028 0.000 2.634 203 G HA2 0.345 4.310 3.960 0.009 0.000 0.255 203 G HA3 0.345 4.310 3.960 0.009 0.000 0.255 203 G C -1.687 173.038 174.900 -0.291 0.000 1.205 203 G CA -1.271 43.640 45.100 -0.314 0.000 0.884 203 G HN 0.404 nan 8.290 nan 0.000 0.549 204 P HA -0.053 nan 4.420 nan 0.000 0.216 204 P C 1.422 178.685 177.300 -0.062 0.000 1.153 204 P CA 1.222 64.236 63.100 -0.143 0.000 0.848 204 P CB 0.229 31.883 31.700 -0.077 0.000 0.787 205 E N -0.372 119.827 120.200 -0.002 0.000 2.065 205 E HA -0.208 4.147 4.350 0.009 0.000 0.201 205 E C 1.816 178.412 176.600 -0.006 0.000 1.016 205 E CA 1.357 57.763 56.400 0.010 0.000 0.818 205 E CB -1.375 28.355 29.700 0.049 0.000 0.749 205 E HN 0.214 nan 8.360 nan 0.000 0.453 206 I N 0.980 121.545 120.570 -0.007 0.000 2.113 206 I HA -0.279 3.897 4.170 0.009 0.000 0.238 206 I C 2.593 178.697 176.117 -0.021 0.000 1.070 206 I CA 2.005 63.300 61.300 -0.007 0.000 1.332 206 I CB -1.385 36.615 38.000 -0.000 0.000 1.044 206 I HN 0.280 nan 8.210 nan 0.000 0.402 207 T N -0.750 113.778 114.554 -0.043 0.000 2.896 207 T HA -0.276 4.079 4.350 0.009 0.000 0.270 207 T C 2.011 176.689 174.700 -0.037 0.000 1.104 207 T CA 1.436 63.509 62.100 -0.045 0.000 1.115 207 T CB -0.282 68.543 68.868 -0.071 0.000 0.843 207 T HN 0.146 nan 8.240 nan 0.000 0.523 208 K N 0.667 121.045 120.400 -0.036 0.000 2.044 208 K HA 0.091 4.416 4.320 0.009 0.000 0.204 208 K C 2.243 178.831 176.600 -0.019 0.000 1.049 208 K CA 1.209 57.478 56.287 -0.031 0.000 0.945 208 K CB -0.521 31.959 32.500 -0.033 0.000 0.724 208 K HN 0.455 nan 8.250 nan 0.000 0.440 209 V N 0.502 120.408 119.914 -0.013 0.000 2.649 209 V HA -0.049 4.076 4.120 0.009 0.000 0.248 209 V C 2.181 178.273 176.094 -0.005 0.000 1.054 209 V CA 1.001 63.297 62.300 -0.007 0.000 1.073 209 V CB 0.069 31.891 31.823 -0.001 0.000 0.699 209 V HN 0.048 nan 8.190 nan 0.000 0.463 210 V N -0.053 119.858 119.914 -0.005 0.000 3.633 210 V HA 0.351 4.476 4.120 0.009 0.000 0.283 210 V C -0.065 176.025 176.094 -0.005 0.000 1.305 210 V CA 0.670 62.969 62.300 -0.003 0.000 1.153 210 V CB 0.273 32.096 31.823 0.001 0.000 0.950 210 V HN 0.347 nan 8.190 nan 0.000 0.432 211 L N -1.823 119.393 121.223 -0.010 0.000 2.921 211 L HA 0.456 4.801 4.340 0.009 0.000 0.261 211 L C 1.067 177.927 176.870 -0.017 0.000 0.984 211 L CA 0.512 55.345 54.840 -0.012 0.000 0.951 211 L CB 0.849 42.900 42.059 -0.013 0.000 1.495 211 L HN 0.005 nan 8.230 nan 0.000 0.414 212 G N 0.409 109.199 108.800 -0.016 0.000 2.480 212 G HA2 -0.147 3.818 3.960 0.009 0.000 0.216 212 G HA3 -0.147 3.818 3.960 0.009 0.000 0.216 212 G C 0.061 174.946 174.900 -0.026 0.000 1.200 212 G CA 0.355 45.443 45.100 -0.019 0.000 0.782 212 G HN 0.728 nan 8.290 nan 0.000 0.554 213 E N 1.297 121.480 120.200 -0.028 0.000 3.379 213 E HA -0.043 4.312 4.350 0.009 0.000 0.257 213 E C -0.004 176.566 176.600 -0.049 0.000 0.882 213 E CA 0.368 56.746 56.400 -0.037 0.000 0.962 213 E CB 0.140 29.817 29.700 -0.039 0.000 0.900 213 E HN 0.629 nan 8.360 nan 0.000 0.560 214 E N 3.557 123.725 120.200 -0.053 0.000 2.102 214 E HA 0.322 4.677 4.350 0.009 0.000 0.263 214 E C -1.229 175.323 176.600 -0.080 0.000 0.894 214 E CA -0.622 55.737 56.400 -0.068 0.000 0.746 214 E CB 0.775 30.437 29.700 -0.063 0.000 1.129 214 E HN 0.223 nan 8.360 nan 0.000 0.416 215 V N 2.419 122.273 119.914 -0.099 0.000 2.960 215 V HA 0.418 4.544 4.120 0.009 0.000 0.315 215 V C 0.213 176.218 176.094 -0.149 0.000 1.087 215 V CA -1.077 61.161 62.300 -0.103 0.000 0.982 215 V CB 1.723 33.495 31.823 -0.085 0.000 1.039 215 V HN 0.667 nan 8.190 nan 0.000 0.437 216 S N 0.487 116.104 115.700 -0.138 0.000 2.632 216 S HA 0.441 4.916 4.470 0.009 0.000 0.267 216 S C 0.840 175.399 174.600 -0.068 0.000 1.276 216 S CA -0.297 57.781 58.200 -0.204 0.000 0.998 216 S CB 0.369 63.489 63.200 -0.135 0.000 0.953 216 S HN 0.500 nan 8.310 nan 0.000 0.547 217 F N 0.709 120.582 119.950 -0.127 0.000 2.146 217 F HA -0.115 4.417 4.527 0.009 0.000 0.298 217 F C 2.741 178.598 175.800 0.095 0.000 1.096 217 F CA 0.349 58.324 58.000 -0.041 0.000 1.275 217 F CB -0.041 38.779 39.000 -0.301 0.000 1.008 217 F HN 0.503 nan 8.300 nan 0.000 0.480 218 Q N 0.294 120.230 119.800 0.226 0.000 2.119 218 Q HA -0.166 4.179 4.340 0.009 0.000 0.201 218 Q C 1.517 177.622 176.000 0.175 0.000 0.972 218 Q CA 1.272 57.216 55.803 0.236 0.000 0.847 218 Q CB -0.548 28.287 28.738 0.161 0.000 0.903 218 Q HN 0.399 nan 8.270 nan 0.000 0.433 219 D N 0.119 120.573 120.400 0.090 0.000 2.269 219 D HA -0.077 4.568 4.640 0.009 0.000 0.208 219 D C 1.792 178.109 176.300 0.028 0.000 0.963 219 D CA 0.332 54.354 54.000 0.036 0.000 0.864 219 D CB 0.150 40.947 40.800 -0.005 0.000 0.936 219 D HN 0.107 nan 8.370 nan 0.000 0.505 220 L N -0.761 120.506 121.223 0.074 0.000 2.221 220 L HA 0.297 4.643 4.340 0.009 0.000 0.202 220 L C 1.411 178.367 176.870 0.143 0.000 1.074 220 L CA 1.202 56.074 54.840 0.052 0.000 0.795 220 L CB 0.313 42.338 42.059 -0.056 0.000 0.960 220 L HN 0.008 nan 8.230 nan 0.000 0.458 221 G N -0.633 108.362 108.800 0.325 0.000 5.077 221 G HA2 0.405 4.370 3.960 0.009 0.000 0.230 221 G HA3 0.405 4.370 3.960 0.009 0.000 0.230 221 G C 0.303 175.461 174.900 0.429 0.000 0.924 221 G CA 0.074 45.410 45.100 0.394 0.000 0.770 221 G HN 0.506 nan 8.290 nan 0.000 0.512 222 G N -0.407 108.569 108.800 0.293 0.000 2.594 222 G HA2 0.474 4.439 3.960 0.009 0.000 0.243 222 G HA3 0.474 4.439 3.960 0.009 0.000 0.243 222 G C 1.311 176.106 174.900 -0.175 0.000 1.229 222 G CA 0.376 45.740 45.100 0.440 0.000 0.843 222 G HN 0.641 nan 8.290 nan 0.000 0.578 223 A N 0.631 122.794 122.820 -1.095 0.000 1.940 223 A HA -0.052 4.274 4.320 0.009 0.000 0.219 223 A C 2.545 179.958 177.584 -0.286 0.000 1.176 223 A CA 1.946 53.504 52.037 -0.798 0.000 0.631 223 A CB -0.532 17.927 19.000 -0.901 0.000 0.814 223 A HN 0.578 nan 8.150 nan 0.000 0.446 224 V N 0.287 120.085 119.914 -0.193 0.000 2.343 224 V HA -0.253 3.872 4.120 0.009 0.000 0.247 224 V C 2.777 178.806 176.094 -0.107 0.000 1.051 224 V CA 2.003 64.241 62.300 -0.104 0.000 1.036 224 V CB -0.925 30.865 31.823 -0.055 0.000 0.654 224 V HN 0.632 nan 8.190 nan 0.000 0.451 225 V N -0.721 119.099 119.914 -0.156 0.000 2.343 225 V HA -0.306 3.820 4.120 0.009 0.000 0.247 225 V C 2.128 178.048 176.094 -0.289 0.000 1.051 225 V CA 2.454 64.615 62.300 -0.232 0.000 1.036 225 V CB -1.271 30.348 31.823 -0.340 0.000 0.654 225 V HN 0.669 nan 8.190 nan 0.000 0.451 226 H N 0.522 119.518 119.070 -0.123 0.000 2.502 226 H HA 0.448 5.010 4.556 0.009 0.000 0.283 226 H C 2.273 177.458 175.328 -0.238 0.000 1.015 226 H CA 1.052 56.984 56.048 -0.193 0.000 1.298 226 H CB 0.027 29.681 29.762 -0.180 0.000 1.411 226 H HN 0.592 nan 8.280 nan 0.000 0.556 227 A N 0.097 122.886 122.820 -0.052 0.000 2.147 227 A HA -0.017 4.308 4.320 0.009 0.000 0.211 227 A C 1.981 179.609 177.584 0.073 0.000 1.160 227 A CA 1.249 53.286 52.037 -0.000 0.000 0.781 227 A CB -0.091 18.947 19.000 0.062 0.000 0.842 227 A HN 0.474 nan 8.150 nan 0.000 0.475 228 T N -5.083 109.497 114.554 0.043 0.000 3.016 228 T HA 0.316 4.671 4.350 0.009 0.000 0.271 228 T C 1.193 176.022 174.700 0.215 0.000 0.968 228 T CA 0.332 62.528 62.100 0.160 0.000 0.891 228 T CB 0.298 69.218 68.868 0.087 0.000 1.149 228 T HN 0.170 nan 8.240 nan 0.000 0.524 229 K N 1.733 122.176 120.400 0.072 0.000 2.448 229 K HA 0.322 4.648 4.320 0.009 0.000 0.220 229 K C 2.385 179.017 176.600 0.054 0.000 1.259 229 K CA 1.014 57.367 56.287 0.110 0.000 0.810 229 K CB -0.493 32.012 32.500 0.009 0.000 1.540 229 K HN 0.234 nan 8.250 nan 0.000 0.434 230 S N 0.106 115.719 115.700 -0.144 0.000 2.423 230 S HA 0.017 4.492 4.470 0.009 0.000 0.231 230 S C 1.716 175.933 174.600 -0.639 0.000 1.014 230 S CA 1.200 59.287 58.200 -0.188 0.000 0.965 230 S CB -0.565 62.630 63.200 -0.008 0.000 0.785 230 S HN 0.522 nan 8.310 nan 0.000 0.495 231 G N 0.020 108.040 108.800 -1.299 0.000 2.184 231 G HA2 -0.287 3.679 3.960 0.009 0.000 0.264 231 G HA3 -0.287 3.679 3.960 0.009 0.000 0.264 231 G C 0.752 175.045 174.900 -1.011 0.000 0.975 231 G CA 0.393 44.059 45.100 -2.390 0.000 0.642 231 G HN 0.690 nan 8.290 nan 0.000 0.536 232 V N -0.420 119.170 119.914 -0.540 0.000 2.515 232 V HA 0.008 4.134 4.120 0.009 0.000 0.250 232 V C 1.794 177.644 176.094 -0.407 0.000 1.058 232 V CA 1.777 63.861 62.300 -0.360 0.000 1.064 232 V CB 0.048 31.701 31.823 -0.284 0.000 0.675 232 V HN 0.325 nan 8.190 nan 0.000 0.461 233 V N -0.447 119.261 119.914 -0.344 0.000 2.539 233 V HA 0.263 4.388 4.120 0.009 0.000 0.292 233 V C 0.767 176.612 176.094 -0.414 0.000 1.045 233 V CA -0.290 61.841 62.300 -0.282 0.000 0.945 233 V CB 1.347 33.108 31.823 -0.103 0.000 0.993 233 V HN 0.484 nan 8.190 nan 0.000 0.464 234 H N 2.984 121.932 119.070 -0.203 0.000 2.553 234 H HA 0.377 4.939 4.556 0.009 0.000 0.276 234 H C -0.541 174.418 175.328 -0.616 0.000 0.979 234 H CA 0.502 56.212 56.048 -0.563 0.000 1.268 234 H CB 0.273 29.667 29.762 -0.613 0.000 1.450 234 H HN 0.494 nan 8.280 nan 0.000 0.527 235 F N 0.430 120.433 119.950 0.089 0.000 2.561 235 F HA 0.363 4.895 4.527 0.008 0.000 0.313 235 F C -0.557 175.274 175.800 0.052 0.000 1.126 235 F CA -0.954 57.079 58.000 0.055 0.000 0.918 235 F CB 2.041 41.054 39.000 0.022 0.000 1.199 235 F HN -0.119 nan 8.300 nan 0.000 0.444 236 M N 5.299 125.060 119.600 0.269 0.000 2.294 236 M HA 0.820 5.305 4.480 0.009 0.000 0.335 236 M C -1.575 174.816 176.300 0.153 0.000 1.079 236 M CA -0.693 54.707 55.300 0.166 0.000 0.982 236 M CB 1.431 34.120 32.600 0.149 0.000 1.651 236 M HN 0.493 nan 8.290 nan 0.000 0.437 237 V N 0.937 120.906 119.914 0.091 0.000 3.130 237 V HA 0.582 4.707 4.120 0.009 0.000 0.310 237 V C -0.385 175.739 176.094 0.051 0.000 1.158 237 V CA -0.699 61.641 62.300 0.066 0.000 1.029 237 V CB 1.928 33.773 31.823 0.036 0.000 1.057 237 V HN 0.829 nan 8.190 nan 0.000 0.436 238 D N 1.190 121.615 120.400 0.041 0.000 2.289 238 D HA 0.116 4.761 4.640 0.009 0.000 0.207 238 D C 0.985 177.306 176.300 0.035 0.000 0.966 238 D CA 1.590 55.614 54.000 0.039 0.000 0.868 238 D CB 0.629 41.447 40.800 0.030 0.000 0.943 238 D HN 0.878 nan 8.370 nan 0.000 0.514 239 S N -1.200 114.513 115.700 0.021 0.000 2.618 239 S HA 0.333 4.808 4.470 0.009 0.000 0.277 239 S C 0.642 175.243 174.600 0.001 0.000 1.138 239 S CA -0.808 57.399 58.200 0.012 0.000 0.844 239 S CB 2.453 65.653 63.200 -0.000 0.000 1.127 239 S HN -0.169 nan 8.310 nan 0.000 0.474 240 E N 0.235 120.432 120.200 -0.004 0.000 2.106 240 E HA -0.191 4.164 4.350 0.009 0.000 0.192 240 E C 1.761 178.338 176.600 -0.038 0.000 0.984 240 E CA 1.293 57.682 56.400 -0.018 0.000 0.806 240 E CB -0.163 29.527 29.700 -0.015 0.000 0.750 240 E HN 0.694 nan 8.360 nan 0.000 0.458 241 Q N 1.476 121.253 119.800 -0.038 0.000 2.084 241 Q HA -0.200 4.146 4.340 0.009 0.000 0.202 241 Q C 1.616 177.581 176.000 -0.059 0.000 0.978 241 Q CA 1.677 57.450 55.803 -0.051 0.000 0.844 241 Q CB 0.033 28.744 28.738 -0.045 0.000 0.898 241 Q HN 0.286 nan 8.270 nan 0.000 0.426 242 E N -0.376 119.796 120.200 -0.046 0.000 2.106 242 E HA -0.157 4.198 4.350 0.009 0.000 0.192 242 E C 1.921 178.477 176.600 -0.073 0.000 0.984 242 E CA 0.816 57.185 56.400 -0.052 0.000 0.806 242 E CB -0.231 29.452 29.700 -0.028 0.000 0.750 242 E HN 0.505 nan 8.360 nan 0.000 0.458 243 A N 1.781 124.565 122.820 -0.061 0.000 1.877 243 A HA -0.194 4.131 4.320 0.009 0.000 0.216 243 A C 2.309 179.822 177.584 -0.118 0.000 1.186 243 A CA 1.653 53.644 52.037 -0.077 0.000 0.620 243 A CB -0.633 18.340 19.000 -0.045 0.000 0.822 243 A HN 0.354 nan 8.150 nan 0.000 0.443 244 I N -1.620 118.881 120.570 -0.114 0.000 2.546 244 I HA -0.080 4.095 4.170 0.009 0.000 0.255 244 I C 1.417 177.438 176.117 -0.160 0.000 1.163 244 I CA 1.938 63.150 61.300 -0.147 0.000 1.457 244 I CB -0.491 37.423 38.000 -0.144 0.000 1.092 244 I HN 0.072 nan 8.210 nan 0.000 0.434 245 N N 1.126 119.744 118.700 -0.136 0.000 2.188 245 N HA -0.101 4.645 4.740 0.009 0.000 0.184 245 N C 1.905 177.314 175.510 -0.169 0.000 1.018 245 N CA 1.381 54.349 53.050 -0.137 0.000 0.858 245 N CB -0.450 37.973 38.487 -0.106 0.000 0.989 245 N HN 0.422 nan 8.380 nan 0.000 0.426 246 L N 0.973 122.082 121.223 -0.191 0.000 2.046 246 L HA -0.146 4.199 4.340 0.009 0.000 0.208 246 L C 1.540 178.221 176.870 -0.315 0.000 1.077 246 L CA 1.439 56.114 54.840 -0.274 0.000 0.747 246 L CB -0.865 40.998 42.059 -0.327 0.000 0.896 246 L HN 0.165 nan 8.230 nan 0.000 0.432 247 T N 0.127 114.520 114.554 -0.270 0.000 2.699 247 T HA -0.242 4.113 4.350 0.009 0.000 0.268 247 T C 1.838 176.390 174.700 -0.247 0.000 1.036 247 T CA 1.664 63.609 62.100 -0.258 0.000 1.147 247 T CB -0.087 68.650 68.868 -0.218 0.000 0.862 247 T HN 0.356 nan 8.240 nan 0.000 0.446 248 K N 0.442 120.706 120.400 -0.227 0.000 2.097 248 K HA -0.008 4.317 4.320 0.009 0.000 0.205 248 K C 2.553 179.027 176.600 -0.211 0.000 1.050 248 K CA 0.813 56.974 56.287 -0.211 0.000 0.938 248 K CB -0.112 32.276 32.500 -0.187 0.000 0.718 248 K HN 0.172 nan 8.250 nan 0.000 0.442 249 R N 0.954 121.329 120.500 -0.209 0.000 2.090 249 R HA -0.097 4.248 4.340 0.009 0.000 0.228 249 R C 2.290 178.489 176.300 -0.168 0.000 1.110 249 R CA 0.774 56.755 56.100 -0.197 0.000 0.973 249 R CB -0.119 30.095 30.300 -0.145 0.000 0.869 249 R HN 0.086 nan 8.270 nan 0.000 0.440 250 L N 1.197 122.288 121.223 -0.220 0.000 2.005 250 L HA -0.115 4.230 4.340 0.009 0.000 0.207 250 L C 2.000 178.730 176.870 -0.234 0.000 1.072 250 L CA 1.636 56.328 54.840 -0.247 0.000 0.744 250 L CB -0.563 41.224 42.059 -0.455 0.000 0.895 250 L HN 0.191 nan 8.230 nan 0.000 0.433 251 L N -0.278 120.807 121.223 -0.230 0.000 2.043 251 L HA -0.251 4.095 4.340 0.009 0.000 0.212 251 L C 2.704 179.464 176.870 -0.184 0.000 1.075 251 L CA 1.626 56.353 54.840 -0.188 0.000 0.752 251 L CB -0.901 41.060 42.059 -0.163 0.000 0.891 251 L HN 0.573 nan 8.230 nan 0.000 0.432 252 S N -1.195 114.366 115.700 -0.231 0.000 2.465 252 S HA -0.229 4.246 4.470 0.009 0.000 0.241 252 S C 1.665 176.061 174.600 -0.339 0.000 1.000 252 S CA 1.117 59.142 58.200 -0.292 0.000 0.964 252 S CB -0.601 62.366 63.200 -0.387 0.000 0.763 252 S HN 0.521 nan 8.310 nan 0.000 0.512 253 Y N 0.921 121.078 120.300 -0.237 0.000 2.478 253 Y HA 0.480 5.035 4.550 0.008 0.000 0.261 253 Y C 0.865 176.590 175.900 -0.290 0.000 1.127 253 Y CA -0.510 57.422 58.100 -0.280 0.000 1.288 253 Y CB 0.291 38.469 38.460 -0.470 0.000 1.084 253 Y HN 0.199 nan 8.280 nan 0.000 0.530 254 L N 1.768 122.914 121.223 -0.127 0.000 2.334 254 L HA 0.448 4.793 4.340 0.009 0.000 0.270 254 L C -2.323 174.512 176.870 -0.058 0.000 1.018 254 L CA -2.314 52.463 54.840 -0.105 0.000 0.811 254 L CB 1.286 43.260 42.059 -0.141 0.000 1.271 254 L HN -0.250 nan 8.230 nan 0.000 0.443 255 P HA 0.206 nan 4.420 nan 0.000 0.279 255 P C -0.147 177.154 177.300 0.003 0.000 1.276 255 P CA -0.502 62.612 63.100 0.023 0.000 0.801 255 P CB 1.223 32.974 31.700 0.085 0.000 1.127 256 S N -0.460 115.262 115.700 0.037 0.000 2.436 256 S HA -0.035 4.441 4.470 0.009 0.000 0.228 256 S C 0.818 175.467 174.600 0.081 0.000 1.014 256 S CA 0.975 59.202 58.200 0.045 0.000 0.950 256 S CB -0.657 62.577 63.200 0.058 0.000 0.784 256 S HN 0.737 nan 8.310 nan 0.000 0.504 257 N N -0.125 118.655 118.700 0.134 0.000 3.020 257 N HA 0.182 4.927 4.740 0.009 0.000 0.248 257 N C -0.653 175.028 175.510 0.285 0.000 1.480 257 N CA -0.734 52.451 53.050 0.225 0.000 0.874 257 N CB 0.044 38.616 38.487 0.141 0.000 1.433 257 N HN -0.090 nan 8.380 nan 0.000 0.530 258 N N -0.503 118.343 118.700 0.244 0.000 2.575 258 N HA -0.031 4.714 4.740 0.009 0.000 0.192 258 N C -0.078 175.454 175.510 0.036 0.000 1.200 258 N CA 0.733 53.823 53.050 0.067 0.000 0.897 258 N CB -0.191 38.182 38.487 -0.191 0.000 0.990 258 N HN 0.578 nan 8.380 nan 0.000 0.449 259 M N -0.222 119.416 119.600 0.064 0.000 2.404 259 M HA 0.280 4.765 4.480 0.009 0.000 0.271 259 M C -0.554 175.776 176.300 0.049 0.000 1.128 259 M CA 0.167 55.492 55.300 0.041 0.000 0.982 259 M CB -0.143 32.478 32.600 0.036 0.000 1.445 259 M HN 0.156 nan 8.290 nan 0.000 0.495 260 E N 0.476 120.718 120.200 0.069 0.000 2.340 260 E HA 0.350 4.705 4.350 0.009 0.000 0.273 260 E C -0.913 175.732 176.600 0.075 0.000 0.891 260 E CA -0.591 55.849 56.400 0.065 0.000 0.757 260 E CB 2.211 31.950 29.700 0.064 0.000 1.231 260 E HN 0.184 nan 8.360 nan 0.000 0.439 261 E N 2.843 123.083 120.200 0.066 0.000 2.383 261 E HA 0.128 4.484 4.350 0.009 0.000 0.264 261 E C -2.099 174.552 176.600 0.085 0.000 1.050 261 E CA -1.668 54.777 56.400 0.076 0.000 0.896 261 E CB 0.236 29.979 29.700 0.072 0.000 0.982 261 E HN 0.191 nan 8.360 nan 0.000 0.424 262 P HA 0.048 nan 4.420 nan 0.000 0.268 262 P C -2.549 174.806 177.300 0.090 0.000 1.205 262 P CA -1.192 61.960 63.100 0.088 0.000 0.771 262 P CB -0.302 31.465 31.700 0.111 0.000 0.858 263 P HA -0.016 nan 4.420 nan 0.000 0.261 263 P C -0.631 176.720 177.300 0.086 0.000 1.183 263 P CA 0.424 63.560 63.100 0.060 0.000 0.761 263 P CB -0.144 31.554 31.700 -0.004 0.000 0.785 264 Y N 5.318 125.626 120.300 0.014 0.000 2.313 264 Y HA 0.549 5.104 4.550 0.008 0.000 0.332 264 Y C -0.092 175.808 175.900 -0.000 0.000 1.071 264 Y CA -0.653 57.460 58.100 0.021 0.000 1.169 264 Y CB 0.541 39.017 38.460 0.026 0.000 1.192 264 Y HN 0.333 nan 8.280 nan 0.000 0.487 265 I N 7.527 127.771 120.570 -0.544 0.000 2.646 265 I HA 0.153 4.328 4.170 0.009 0.000 0.265 265 I C -1.426 174.473 176.117 -0.363 0.000 1.350 265 I CA 0.377 61.480 61.300 -0.329 0.000 0.990 265 I CB 0.430 38.333 38.000 -0.162 0.000 1.352 265 I HN 0.894 nan 8.210 nan 0.000 0.509 266 D N 2.794 122.941 120.400 -0.422 0.000 2.006 266 D HA -0.063 4.582 4.640 0.009 0.000 0.470 266 D C 0.951 177.199 176.300 -0.087 0.000 0.943 266 D CA 1.228 55.092 54.000 -0.227 0.000 0.970 266 D CB 1.198 41.856 40.800 -0.235 0.000 1.599 266 D HN 0.427 nan 8.370 nan 0.000 0.516 267 T N 0.276 114.830 114.554 -0.001 0.000 3.703 267 T HA -0.149 4.206 4.350 0.009 0.000 0.363 267 T C 0.339 175.099 174.700 0.100 0.000 0.761 267 T CA 1.293 63.502 62.100 0.181 0.000 1.855 267 T CB -1.683 67.271 68.868 0.144 0.000 1.827 267 T HN 0.408 nan 8.240 nan 0.000 0.732 268 G N -0.174 108.667 108.800 0.067 0.000 2.454 268 G HA2 0.546 4.511 3.960 0.009 0.000 0.329 268 G HA3 0.546 4.511 3.960 0.009 0.000 0.329 268 G C -0.362 174.579 174.900 0.069 0.000 1.177 268 G CA -0.368 44.761 45.100 0.048 0.000 0.951 268 G HN 0.251 nan 8.290 nan 0.000 0.485 269 D N 0.533 120.965 120.400 0.054 0.000 2.738 269 D HA 0.232 4.878 4.640 0.009 0.000 0.246 269 D C -1.137 175.189 176.300 0.044 0.000 1.270 269 D CA -1.188 52.844 54.000 0.054 0.000 0.833 269 D CB 0.464 41.291 40.800 0.045 0.000 1.040 269 D HN 0.209 nan 8.370 nan 0.000 0.487 270 P HA 0.155 nan 4.420 nan 0.000 0.258 270 P C 0.964 178.288 177.300 0.041 0.000 1.559 270 P CA 0.040 63.163 63.100 0.038 0.000 0.855 270 P CB 0.374 32.096 31.700 0.037 0.000 1.594 271 A N 0.591 123.438 122.820 0.045 0.000 1.908 271 A HA -0.147 4.178 4.320 0.009 0.000 0.218 271 A C 0.966 178.569 177.584 0.031 0.000 1.181 271 A CA 1.123 53.186 52.037 0.044 0.000 0.627 271 A CB -0.957 18.071 19.000 0.047 0.000 0.818 271 A HN 0.186 nan 8.150 nan 0.000 0.445 272 D N 1.420 121.834 120.400 0.024 0.000 2.356 272 D HA 0.070 4.716 4.640 0.009 0.000 0.272 272 D C 0.906 177.212 176.300 0.011 0.000 1.337 272 D CA 0.109 54.118 54.000 0.015 0.000 0.970 272 D CB 0.000 40.807 40.800 0.012 0.000 1.092 272 D HN 0.425 nan 8.370 nan 0.000 0.516 273 R N 2.649 123.152 120.500 0.006 0.000 2.595 273 R HA -0.202 4.143 4.340 0.009 0.000 0.269 273 R C 0.062 176.361 176.300 -0.002 0.000 0.977 273 R CA -0.064 56.037 56.100 0.002 0.000 1.093 273 R CB 0.197 30.489 30.300 -0.013 0.000 0.904 273 R HN 0.324 nan 8.270 nan 0.000 0.425 274 D N 1.076 121.477 120.400 0.001 0.000 2.777 274 D HA -0.145 4.500 4.640 0.009 0.000 0.218 274 D C -0.733 175.559 176.300 -0.014 0.000 1.153 274 D CA 1.550 55.549 54.000 -0.001 0.000 0.846 274 D CB 0.376 41.172 40.800 -0.006 0.000 1.209 274 D HN 0.650 nan 8.370 nan 0.000 0.517 275 A N 3.823 126.638 122.820 -0.008 0.000 3.016 275 A HA 0.468 4.793 4.320 0.009 0.000 0.303 275 A C 0.994 178.565 177.584 -0.023 0.000 1.507 275 A CA 0.160 52.189 52.037 -0.013 0.000 1.196 275 A CB -0.860 18.139 19.000 -0.003 0.000 1.169 275 A HN 0.752 nan 8.150 nan 0.000 0.544 276 T N 0.195 114.723 114.554 -0.043 0.000 2.228 276 T HA -0.126 4.230 4.350 0.009 0.000 0.438 276 T C 1.817 176.485 174.700 -0.054 0.000 0.830 276 T CA 1.670 63.730 62.100 -0.066 0.000 1.276 276 T CB -1.075 67.754 68.868 -0.065 0.000 1.050 276 T HN 2.359 nan 8.240 nan 0.000 0.508 277 G N -1.151 107.612 108.800 -0.063 0.000 2.417 277 G HA2 -0.335 3.630 3.960 0.009 0.000 0.233 277 G HA3 -0.335 3.630 3.960 0.009 0.000 0.233 277 G C 1.159 176.027 174.900 -0.053 0.000 1.103 277 G CA 0.832 45.906 45.100 -0.043 0.000 0.647 277 G HN 1.556 nan 8.290 nan 0.000 0.512 278 V N 2.759 122.632 119.914 -0.068 0.000 2.568 278 V HA -0.118 4.008 4.120 0.009 0.000 0.253 278 V C 2.733 178.743 176.094 -0.141 0.000 1.072 278 V CA 3.009 65.273 62.300 -0.059 0.000 1.084 278 V CB -0.140 31.654 31.823 -0.047 0.000 0.676 278 V HN 0.787 nan 8.190 nan 0.000 0.469 279 E N -1.126 118.931 120.200 -0.238 0.000 2.482 279 E HA -0.162 4.193 4.350 0.009 0.000 0.196 279 E C 1.554 178.080 176.600 -0.124 0.000 1.047 279 E CA 0.568 56.809 56.400 -0.265 0.000 0.869 279 E CB -0.252 29.273 29.700 -0.293 0.000 0.836 279 E HN 0.603 nan 8.360 nan 0.000 0.520 280 Q N 0.161 119.911 119.800 -0.083 0.000 2.392 280 Q HA 0.150 4.495 4.340 0.009 0.000 0.203 280 Q C 1.934 177.911 176.000 -0.039 0.000 0.917 280 Q CA 0.097 55.870 55.803 -0.050 0.000 0.939 280 Q CB 0.298 29.016 28.738 -0.033 0.000 1.063 280 Q HN 0.332 nan 8.270 nan 0.000 0.516 281 I N 0.079 120.623 120.570 -0.045 0.000 2.277 281 I HA -0.052 4.123 4.170 0.009 0.000 0.243 281 I C 1.025 177.019 176.117 -0.205 0.000 1.094 281 I CA 0.479 61.744 61.300 -0.058 0.000 1.393 281 I CB -0.657 37.334 38.000 -0.016 0.000 1.078 281 I HN -0.165 nan 8.210 nan 0.000 0.417 282 V N 4.216 123.949 119.914 -0.301 0.000 2.485 282 V HA 0.068 4.194 4.120 0.009 0.000 0.287 282 V C -1.917 174.067 176.094 -0.183 0.000 1.022 282 V CA -0.973 61.047 62.300 -0.468 0.000 1.067 282 V CB -0.187 31.464 31.823 -0.288 0.000 0.967 282 V HN 0.152 nan 8.190 nan 0.000 0.479 283 P HA 0.114 nan 4.420 nan 0.000 0.269 283 P C 0.264 177.567 177.300 0.005 0.000 1.215 283 P CA -0.216 62.881 63.100 -0.005 0.000 0.780 283 P CB 0.364 32.101 31.700 0.062 0.000 0.898 284 N N 1.124 119.834 118.700 0.016 0.000 2.466 284 N HA -0.016 4.729 4.740 0.009 0.000 0.211 284 N C -0.079 175.453 175.510 0.037 0.000 1.256 284 N CA 0.798 53.862 53.050 0.024 0.000 0.840 284 N CB -0.397 38.102 38.487 0.020 0.000 1.079 284 N HN 0.500 nan 8.380 nan 0.000 0.466 285 D N -1.114 119.313 120.400 0.045 0.000 2.523 285 D HA 0.454 5.100 4.640 0.009 0.000 0.236 285 D C -0.194 176.149 176.300 0.071 0.000 1.094 285 D CA -0.677 53.358 54.000 0.058 0.000 0.942 285 D CB 2.049 42.883 40.800 0.057 0.000 1.447 285 D HN -0.021 nan 8.370 nan 0.000 0.479 286 A N 0.616 123.485 122.820 0.082 0.000 2.197 286 A HA 0.440 4.765 4.320 0.009 0.000 0.210 286 A C 1.271 178.905 177.584 0.083 0.000 1.180 286 A CA 1.057 53.148 52.037 0.091 0.000 0.846 286 A CB 0.154 19.229 19.000 0.125 0.000 0.884 286 A HN 0.478 nan 8.150 nan 0.000 0.487 287 A N -0.542 122.326 122.820 0.079 0.000 2.167 287 A HA 0.277 4.602 4.320 0.009 0.000 0.208 287 A C 1.093 178.713 177.584 0.060 0.000 1.198 287 A CA 0.146 52.221 52.037 0.064 0.000 0.863 287 A CB -0.141 18.896 19.000 0.062 0.000 0.904 287 A HN 0.288 nan 8.150 nan 0.000 0.484 288 K N 2.508 122.955 120.400 0.077 0.000 2.412 288 K HA 0.170 4.495 4.320 0.009 0.000 0.284 288 K C -2.389 174.284 176.600 0.122 0.000 1.046 288 K CA -1.608 54.728 56.287 0.082 0.000 0.999 288 K CB 0.542 33.091 32.500 0.083 0.000 0.941 288 K HN 0.175 nan 8.250 nan 0.000 0.474 289 P HA 0.038 nan 4.420 nan 0.000 0.272 289 P C -1.309 176.032 177.300 0.068 0.000 1.230 289 P CA 0.106 63.188 63.100 -0.031 0.000 0.788 289 P CB 0.328 31.979 31.700 -0.083 0.000 0.949 290 Y N -2.101 118.186 120.300 -0.022 0.000 2.853 290 Y HA 0.511 5.065 4.550 0.008 0.000 0.326 290 Y C -0.877 175.004 175.900 -0.032 0.000 1.384 290 Y CA -1.468 56.623 58.100 -0.016 0.000 1.077 290 Y CB 0.182 38.639 38.460 -0.004 0.000 1.395 290 Y HN 0.145 nan 8.280 nan 0.000 0.451 291 N N 1.441 120.230 118.700 0.148 0.000 2.469 291 N HA 0.148 4.893 4.740 0.009 0.000 0.239 291 N C 0.330 175.875 175.510 0.059 0.000 1.053 291 N CA -0.403 52.657 53.050 0.016 0.000 0.937 291 N CB 1.208 39.719 38.487 0.040 0.000 1.163 291 N HN 0.902 nan 8.380 nan 0.000 0.509 292 M N 3.685 123.216 119.600 -0.117 0.000 2.296 292 M HA 0.050 4.536 4.480 0.009 0.000 0.265 292 M C 1.431 177.610 176.300 -0.201 0.000 1.064 292 M CA 1.475 56.734 55.300 -0.068 0.000 1.109 292 M CB 0.073 32.562 32.600 -0.185 0.000 1.396 292 M HN 0.447 nan 8.290 nan 0.000 0.430 293 R N -0.294 120.030 120.500 -0.294 0.000 2.096 293 R HA -0.168 4.177 4.340 0.009 0.000 0.235 293 R C 2.222 177.977 176.300 -0.909 0.000 1.127 293 R CA 1.728 57.470 56.100 -0.598 0.000 0.968 293 R CB -0.592 29.430 30.300 -0.464 0.000 0.861 293 R HN 0.607 nan 8.270 nan 0.000 0.440 294 E N 1.009 120.946 120.200 -0.439 0.000 2.110 294 E HA -0.165 4.190 4.350 0.009 0.000 0.193 294 E C 1.914 178.440 176.600 -0.123 0.000 0.988 294 E CA 0.866 57.140 56.400 -0.211 0.000 0.804 294 E CB 0.039 29.753 29.700 0.024 0.000 0.745 294 E HN 0.315 nan 8.360 nan 0.000 0.458 295 I N 0.731 121.248 120.570 -0.089 0.000 2.315 295 I HA -0.265 3.910 4.170 0.009 0.000 0.248 295 I C 2.307 178.381 176.117 -0.071 0.000 1.117 295 I CA 0.766 62.072 61.300 0.009 0.000 1.404 295 I CB -0.165 37.873 38.000 0.063 0.000 1.071 295 I HN 0.198 nan 8.210 nan 0.000 0.419 296 I N -0.077 120.339 120.570 -0.258 0.000 2.142 296 I HA -0.322 3.853 4.170 0.009 0.000 0.240 296 I C 2.537 178.577 176.117 -0.128 0.000 1.078 296 I CA 1.576 62.690 61.300 -0.309 0.000 1.343 296 I CB -0.501 37.115 38.000 -0.641 0.000 1.046 296 I HN 0.136 nan 8.210 nan 0.000 0.405 297 Y N 1.210 121.465 120.300 -0.074 0.000 2.207 297 Y HA -0.229 4.326 4.550 0.009 0.000 0.287 297 Y C 2.438 178.347 175.900 0.015 0.000 1.156 297 Y CA 0.921 59.015 58.100 -0.010 0.000 1.182 297 Y CB -1.067 37.405 38.460 0.019 0.000 0.979 297 Y HN 0.121 nan 8.280 nan 0.000 0.521 298 K N 0.150 120.645 120.400 0.159 0.000 2.288 298 K HA -0.040 4.285 4.320 0.009 0.000 0.201 298 K C 1.759 178.411 176.600 0.087 0.000 1.048 298 K CA 1.380 57.733 56.287 0.111 0.000 0.956 298 K CB -0.176 32.377 32.500 0.089 0.000 0.746 298 K HN 0.466 nan 8.250 nan 0.000 0.461 299 I N -1.666 118.951 120.570 0.079 0.000 3.265 299 I HA 0.037 4.212 4.170 0.009 0.000 0.282 299 I C 0.933 177.096 176.117 0.076 0.000 1.207 299 I CA -0.246 61.098 61.300 0.073 0.000 1.449 299 I CB -0.254 37.790 38.000 0.073 0.000 1.121 299 I HN -0.243 nan 8.210 nan 0.000 0.442 300 V N 0.236 120.203 119.914 0.088 0.000 2.904 300 V HA 0.362 4.488 4.120 0.009 0.000 0.305 300 V C -0.288 175.873 176.094 0.113 0.000 1.067 300 V CA -0.676 61.691 62.300 0.111 0.000 1.044 300 V CB 0.716 32.623 31.823 0.140 0.000 1.050 300 V HN 0.021 nan 8.190 nan 0.000 0.475 301 D N 2.367 122.833 120.400 0.111 0.000 2.520 301 D HA 0.041 4.686 4.640 0.009 0.000 0.243 301 D C 0.915 177.267 176.300 0.085 0.000 1.160 301 D CA 1.538 55.589 54.000 0.086 0.000 0.877 301 D CB -0.628 40.216 40.800 0.073 0.000 1.150 301 D HN 0.893 nan 8.370 nan 0.000 0.494 302 N N 1.513 120.250 118.700 0.062 0.000 2.678 302 N HA -0.277 4.468 4.740 0.009 0.000 0.249 302 N C 1.022 176.564 175.510 0.053 0.000 1.119 302 N CA 0.303 53.382 53.050 0.048 0.000 0.718 302 N CB -0.781 37.725 38.487 0.032 0.000 1.060 302 N HN 0.739 nan 8.380 nan 0.000 0.552 303 G N -0.796 108.058 108.800 0.090 0.000 2.186 303 G HA2 -0.374 3.592 3.960 0.009 0.000 0.266 303 G HA3 -0.374 3.592 3.960 0.009 0.000 0.266 303 G C -0.084 174.877 174.900 0.102 0.000 0.982 303 G CA 0.644 45.810 45.100 0.110 0.000 0.670 303 G HN 0.489 nan 8.290 nan 0.000 0.533 304 E N -0.590 119.693 120.200 0.139 0.000 2.316 304 E HA 0.538 4.893 4.350 0.009 0.000 0.275 304 E C -0.740 176.077 176.600 0.362 0.000 1.029 304 E CA -0.215 56.297 56.400 0.187 0.000 0.871 304 E CB 0.974 30.777 29.700 0.171 0.000 1.022 304 E HN 0.264 nan 8.360 nan 0.000 0.418 305 F N 3.957 123.994 119.950 0.145 0.000 2.607 305 F HA 0.234 4.766 4.527 0.008 0.000 0.322 305 F C -1.663 174.210 175.800 0.122 0.000 1.176 305 F CA -1.195 56.898 58.000 0.155 0.000 0.977 305 F CB 0.981 40.131 39.000 0.251 0.000 1.242 305 F HN 0.213 nan 8.300 nan 0.000 0.465 306 L N 6.224 127.251 121.223 -0.327 0.000 2.272 306 L HA 0.444 4.790 4.340 0.009 0.000 0.284 306 L C -0.250 176.231 176.870 -0.649 0.000 1.045 306 L CA -0.004 54.663 54.840 -0.290 0.000 0.842 306 L CB 0.564 42.566 42.059 -0.096 0.000 1.224 306 L HN 0.705 nan 8.230 nan 0.000 0.430 307 E N 3.348 123.163 120.200 -0.642 0.000 2.259 307 E HA 0.359 4.714 4.350 0.009 0.000 0.281 307 E C -1.049 175.379 176.600 -0.285 0.000 1.037 307 E CA -0.537 55.459 56.400 -0.672 0.000 0.854 307 E CB 1.125 30.589 29.700 -0.394 0.000 1.051 307 E HN 0.512 nan 8.360 nan 0.000 0.409 308 V N 4.736 124.408 119.914 -0.404 0.000 2.644 308 V HA 0.083 4.208 4.120 0.009 0.000 0.295 308 V C 0.247 176.154 176.094 -0.312 0.000 1.053 308 V CA -0.095 61.897 62.300 -0.513 0.000 0.987 308 V CB 1.025 32.672 31.823 -0.292 0.000 1.006 308 V HN 1.001 nan 8.190 nan 0.000 0.472 309 H N 0.813 119.661 119.070 -0.370 0.000 2.741 309 H HA -0.233 4.328 4.556 0.008 0.000 0.305 309 H C 1.861 177.115 175.328 -0.124 0.000 1.169 309 H CA 0.904 56.876 56.048 -0.126 0.000 1.144 309 H CB -0.407 29.413 29.762 0.097 0.000 1.397 309 H HN 0.727 nan 8.280 nan 0.000 0.409 310 K N 0.193 120.498 120.400 -0.158 0.000 2.127 310 K HA -0.211 4.114 4.320 0.009 0.000 0.208 310 K C 1.101 177.551 176.600 -0.251 0.000 1.047 310 K CA 1.852 57.981 56.287 -0.263 0.000 0.927 310 K CB -0.009 32.227 32.500 -0.440 0.000 0.716 310 K HN 0.593 nan 8.250 nan 0.000 0.450 311 H N -2.557 116.569 119.070 0.093 0.000 2.529 311 H HA 0.039 4.600 4.556 0.009 0.000 0.277 311 H C -0.601 174.818 175.328 0.152 0.000 1.004 311 H CA 0.093 56.194 56.048 0.090 0.000 1.167 311 H CB -0.142 29.663 29.762 0.072 0.000 1.445 311 H HN 0.232 nan 8.280 nan 0.000 0.554 312 W N 1.243 122.539 121.300 -0.007 0.000 2.702 312 W HA 0.542 5.207 4.660 0.008 0.000 0.331 312 W C -0.289 176.156 176.519 -0.123 0.000 1.049 312 W CA -0.750 56.541 57.345 -0.089 0.000 1.230 312 W CB 1.000 30.336 29.460 -0.207 0.000 1.408 312 W HN 0.106 nan 8.180 nan 0.000 0.492 313 A N 4.666 127.127 122.820 -0.597 0.000 2.203 313 A HA -0.293 4.032 4.320 0.009 0.000 0.279 313 A C 1.127 178.531 177.584 -0.300 0.000 1.396 313 A CA 1.445 53.126 52.037 -0.594 0.000 0.747 313 A CB -1.421 16.964 19.000 -1.026 0.000 1.151 313 A HN 0.812 nan 8.150 nan 0.000 0.345 314 Q N 0.262 119.951 119.800 -0.185 0.000 2.515 314 Q HA -0.159 4.186 4.340 0.009 0.000 0.212 314 Q C 1.741 177.663 176.000 -0.129 0.000 0.970 314 Q CA 0.872 56.598 55.803 -0.130 0.000 0.941 314 Q CB -0.175 28.505 28.738 -0.096 0.000 0.998 314 Q HN 1.054 nan 8.270 nan 0.000 0.518 315 N N 1.404 120.033 118.700 -0.119 0.000 2.520 315 N HA -0.087 4.658 4.740 0.009 0.000 0.185 315 N C 0.816 176.260 175.510 -0.110 0.000 1.068 315 N CA 0.660 53.666 53.050 -0.073 0.000 0.911 315 N CB -0.077 38.448 38.487 0.062 0.000 0.961 315 N HN 0.293 nan 8.380 nan 0.000 0.446 316 I N -2.150 118.341 120.570 -0.133 0.000 2.619 316 I HA 0.505 4.680 4.170 0.009 0.000 0.292 316 I C -1.211 174.833 176.117 -0.121 0.000 1.100 316 I CA -1.349 59.876 61.300 -0.127 0.000 1.043 316 I CB 1.656 39.584 38.000 -0.120 0.000 1.239 316 I HN -0.269 nan 8.210 nan 0.000 0.420 317 I N 6.087 126.593 120.570 -0.107 0.000 2.359 317 I HA 0.565 4.740 4.170 0.009 0.000 0.294 317 I C -0.396 175.660 176.117 -0.102 0.000 0.987 317 I CA -0.873 60.382 61.300 -0.075 0.000 1.225 317 I CB 1.939 39.910 38.000 -0.048 0.000 1.366 317 I HN 0.372 nan 8.210 nan 0.000 0.466 318 V N 5.008 124.816 119.914 -0.176 0.000 2.686 318 V HA 0.936 5.061 4.120 0.009 0.000 0.306 318 V C -0.045 175.651 176.094 -0.664 0.000 1.065 318 V CA -0.055 61.923 62.300 -0.536 0.000 0.894 318 V CB 1.857 33.246 31.823 -0.723 0.000 1.004 318 V HN 0.982 nan 8.190 nan 0.000 0.424 319 G N 3.749 112.115 108.800 -0.723 0.000 2.430 319 G HA2 0.537 4.502 3.960 0.009 0.000 0.300 319 G HA3 0.537 4.502 3.960 0.009 0.000 0.300 319 G C -1.792 172.938 174.900 -0.285 0.000 1.330 319 G CA -0.638 44.031 45.100 -0.718 0.000 0.813 319 G HN 0.424 nan 8.290 nan 0.000 0.487 320 F N 0.340 120.206 119.950 -0.141 0.000 2.440 320 F HA 0.841 5.373 4.527 0.007 0.000 0.328 320 F C 0.840 176.537 175.800 -0.171 0.000 1.070 320 F CA 0.402 58.300 58.000 -0.170 0.000 1.011 320 F CB 2.291 40.891 39.000 -0.667 0.000 1.226 320 F HN 0.889 nan 8.300 nan 0.000 0.491 321 A N 1.705 124.628 122.820 0.172 0.000 2.483 321 A HA 0.812 5.137 4.320 0.009 0.000 0.294 321 A C -1.500 176.297 177.584 0.355 0.000 1.077 321 A CA -1.064 51.155 52.037 0.304 0.000 0.633 321 A CB 1.481 20.711 19.000 0.384 0.000 1.318 321 A HN 0.731 nan 8.150 nan 0.000 0.455 322 R N -0.499 120.190 120.500 0.315 0.000 2.686 322 R HA 0.745 5.090 4.340 0.009 0.000 0.286 322 R C -1.458 174.939 176.300 0.162 0.000 0.969 322 R CA -0.474 55.763 56.100 0.227 0.000 0.898 322 R CB 2.057 32.454 30.300 0.162 0.000 1.183 322 R HN 0.564 nan 8.270 nan 0.000 0.456 323 I N 2.246 122.899 120.570 0.139 0.000 2.448 323 I HA 0.269 4.445 4.170 0.009 0.000 0.281 323 I C 0.074 176.256 176.117 0.108 0.000 1.027 323 I CA -0.389 60.980 61.300 0.116 0.000 1.111 323 I CB 1.888 39.958 38.000 0.117 0.000 1.236 323 I HN 0.970 nan 8.210 nan 0.000 0.452 324 A N 4.557 127.431 122.820 0.091 0.000 2.869 324 A HA -0.090 4.235 4.320 0.009 0.000 0.280 324 A C 1.425 179.087 177.584 0.131 0.000 1.458 324 A CA 1.083 53.184 52.037 0.107 0.000 0.776 324 A CB -1.814 17.258 19.000 0.119 0.000 1.028 324 A HN 1.785 nan 8.150 nan 0.000 0.547 325 G N -1.754 107.049 108.800 0.005 0.000 2.320 325 G HA2 -0.302 3.663 3.960 0.009 0.000 0.242 325 G HA3 -0.302 3.663 3.960 0.009 0.000 0.242 325 G C 0.044 174.848 174.900 -0.160 0.000 1.033 325 G CA 0.467 45.407 45.100 -0.267 0.000 0.620 325 G HN 1.238 nan 8.290 nan 0.000 0.517 326 N N 0.915 119.683 118.700 0.113 0.000 2.479 326 N HA 0.468 5.213 4.740 0.009 0.000 0.285 326 N C 0.647 176.259 175.510 0.171 0.000 1.075 326 N CA 0.388 53.543 53.050 0.175 0.000 0.967 326 N CB 2.273 40.889 38.487 0.217 0.000 1.137 326 N HN 0.845 nan 8.380 nan 0.000 0.472 327 V N 0.907 120.938 119.914 0.194 0.000 2.740 327 V HA 0.452 4.577 4.120 0.009 0.000 0.303 327 V C 0.305 176.557 176.094 0.263 0.000 1.054 327 V CA -0.280 62.179 62.300 0.266 0.000 1.106 327 V CB 0.676 32.672 31.823 0.289 0.000 0.957 327 V HN 0.389 nan 8.190 nan 0.000 0.486 328 V N 1.908 122.007 119.914 0.308 0.000 3.114 328 V HA 1.009 5.135 4.120 0.009 0.000 0.308 328 V C 0.181 176.512 176.094 0.394 0.000 1.168 328 V CA -0.091 62.388 62.300 0.298 0.000 1.015 328 V CB 1.370 33.333 31.823 0.234 0.000 1.050 328 V HN 1.397 nan 8.190 nan 0.000 0.433 329 G N 1.959 110.982 108.800 0.372 0.000 2.415 329 G HA2 0.753 4.718 3.960 0.009 0.000 0.327 329 G HA3 0.753 4.718 3.960 0.009 0.000 0.327 329 G C -1.061 174.096 174.900 0.429 0.000 1.182 329 G CA -0.771 44.602 45.100 0.455 0.000 0.924 329 G HN 0.820 nan 8.290 nan 0.000 0.470 330 I N 1.426 122.240 120.570 0.408 0.000 2.509 330 I HA 0.367 4.543 4.170 0.009 0.000 0.293 330 I C -0.675 175.520 176.117 0.130 0.000 1.020 330 I CA -1.042 60.396 61.300 0.229 0.000 1.088 330 I CB 2.531 40.592 38.000 0.102 0.000 1.267 330 I HN 0.072 nan 8.210 nan 0.000 0.430 331 V N 5.219 125.215 119.914 0.137 0.000 2.376 331 V HA 0.767 4.892 4.120 0.009 0.000 0.287 331 V C -0.170 175.940 176.094 0.026 0.000 1.015 331 V CA -0.437 61.913 62.300 0.084 0.000 0.834 331 V CB 1.352 33.318 31.823 0.237 0.000 1.001 331 V HN 0.823 nan 8.190 nan 0.000 0.428 332 A N 4.033 126.824 122.820 -0.048 0.000 2.422 332 A HA 0.755 5.080 4.320 0.009 0.000 0.302 332 A C -0.522 176.998 177.584 -0.107 0.000 1.041 332 A CA -0.817 51.166 52.037 -0.090 0.000 0.708 332 A CB 1.092 20.008 19.000 -0.139 0.000 1.257 332 A HN 0.817 nan 8.150 nan 0.000 0.414 333 N N 1.523 120.153 118.700 -0.117 0.000 2.530 333 N HA 0.312 5.057 4.740 0.009 0.000 0.273 333 N C -0.375 175.035 175.510 -0.166 0.000 1.173 333 N CA -0.119 52.850 53.050 -0.134 0.000 0.967 333 N CB 0.605 39.008 38.487 -0.139 0.000 1.109 333 N HN 0.626 nan 8.380 nan 0.000 0.453 334 N N 2.083 120.682 118.700 -0.169 0.000 2.501 334 N HA 0.332 5.077 4.740 0.009 0.000 0.245 334 N C -2.218 173.155 175.510 -0.228 0.000 0.974 334 N CA -2.394 50.532 53.050 -0.206 0.000 0.941 334 N CB 1.354 39.743 38.487 -0.163 0.000 1.122 334 N HN 0.248 nan 8.380 nan 0.000 0.507 335 P HA -0.122 nan 4.420 nan 0.000 0.217 335 P C 0.240 177.401 177.300 -0.233 0.000 1.148 335 P CA 1.315 64.212 63.100 -0.339 0.000 0.828 335 P CB 0.291 31.588 31.700 -0.672 0.000 0.783 336 E N -0.921 119.139 120.200 -0.234 0.000 2.472 336 E HA -0.091 4.264 4.350 0.009 0.000 0.200 336 E C 0.494 177.009 176.600 -0.142 0.000 1.046 336 E CA 0.500 56.802 56.400 -0.163 0.000 0.871 336 E CB -0.083 29.529 29.700 -0.146 0.000 0.806 336 E HN 0.231 nan 8.360 nan 0.000 0.533 337 E N -0.447 119.668 120.200 -0.142 0.000 2.246 337 E HA 0.180 4.535 4.350 0.009 0.000 0.266 337 E C -0.932 175.635 176.600 -0.054 0.000 0.880 337 E CA -0.714 55.580 56.400 -0.177 0.000 0.762 337 E CB 0.244 29.826 29.700 -0.196 0.000 1.180 337 E HN 0.108 nan 8.360 nan 0.000 0.416 338 F N 3.257 123.148 119.950 -0.098 0.000 3.100 338 F HA -0.307 4.225 4.527 0.009 0.000 0.284 338 F C 1.360 177.101 175.800 -0.098 0.000 0.875 338 F CA 0.665 58.610 58.000 -0.093 0.000 1.039 338 F CB -0.970 37.967 39.000 -0.106 0.000 1.111 338 F HN 0.876 nan 8.300 nan 0.000 0.575 339 G N -0.447 108.387 108.800 0.056 0.000 2.200 339 G HA2 -0.017 3.948 3.960 0.009 0.000 0.267 339 G HA3 -0.017 3.948 3.960 0.009 0.000 0.267 339 G C 1.243 176.108 174.900 -0.058 0.000 0.993 339 G CA 1.092 46.185 45.100 -0.012 0.000 0.701 339 G HN 1.988 nan 8.290 nan 0.000 0.524 340 G N -2.168 106.599 108.800 -0.055 0.000 2.176 340 G HA2 -0.035 3.930 3.960 0.009 0.000 0.232 340 G HA3 -0.035 3.930 3.960 0.009 0.000 0.232 340 G C 0.451 175.280 174.900 -0.118 0.000 0.986 340 G CA 0.615 45.651 45.100 -0.107 0.000 0.643 340 G HN 1.709 nan 8.290 nan 0.000 0.522 341 S N 0.432 116.081 115.700 -0.086 0.000 2.533 341 S HA 0.460 4.935 4.470 0.009 0.000 0.282 341 S C 0.586 175.052 174.600 -0.224 0.000 1.304 341 S CA 0.117 58.217 58.200 -0.167 0.000 1.063 341 S CB 1.365 64.473 63.200 -0.154 0.000 0.881 341 S HN 1.065 nan 8.310 nan 0.000 0.493 342 I N 2.699 123.039 120.570 -0.383 0.000 2.696 342 I HA 0.306 4.481 4.170 0.009 0.000 0.284 342 I C 0.080 176.037 176.117 -0.266 0.000 1.129 342 I CA 0.188 61.260 61.300 -0.381 0.000 1.410 342 I CB 0.564 38.189 38.000 -0.625 0.000 1.399 342 I HN 0.491 nan 8.210 nan 0.000 0.579 343 D N 4.138 124.438 120.400 -0.168 0.000 2.497 343 D HA 0.397 5.043 4.640 0.009 0.000 0.243 343 D C 1.067 177.322 176.300 -0.075 0.000 1.039 343 D CA -0.426 53.489 54.000 -0.141 0.000 1.052 343 D CB 1.482 42.186 40.800 -0.160 0.000 1.344 343 D HN 0.555 nan 8.370 nan 0.000 0.553 344 I N 0.448 120.960 120.570 -0.097 0.000 2.179 344 I HA -0.223 3.952 4.170 0.009 0.000 0.242 344 I C 1.099 177.130 176.117 -0.144 0.000 1.088 344 I CA 1.080 62.311 61.300 -0.115 0.000 1.357 344 I CB 0.039 37.890 38.000 -0.248 0.000 1.051 344 I HN 0.392 nan 8.210 nan 0.000 0.409 345 D N 0.955 121.212 120.400 -0.239 0.000 2.097 345 D HA -0.133 4.512 4.640 0.009 0.000 0.195 345 D C 2.213 178.126 176.300 -0.645 0.000 0.989 345 D CA 1.533 55.237 54.000 -0.493 0.000 0.827 345 D CB -0.216 40.152 40.800 -0.720 0.000 0.966 345 D HN 0.317 nan 8.370 nan 0.000 0.456 346 A N 0.823 123.378 122.820 -0.441 0.000 1.933 346 A HA -0.036 4.289 4.320 0.009 0.000 0.218 346 A C 2.268 179.754 177.584 -0.163 0.000 1.175 346 A CA 2.128 53.968 52.037 -0.328 0.000 0.628 346 A CB -0.690 18.177 19.000 -0.222 0.000 0.814 346 A HN 0.231 nan 8.150 nan 0.000 0.444 347 A N -0.045 122.732 122.820 -0.072 0.000 1.902 347 A HA -0.161 4.164 4.320 0.009 0.000 0.217 347 A C 1.796 179.423 177.584 0.071 0.000 1.181 347 A CA 1.880 53.944 52.037 0.044 0.000 0.623 347 A CB -0.525 18.556 19.000 0.135 0.000 0.818 347 A HN 0.443 nan 8.150 nan 0.000 0.443 348 D N -0.435 120.014 120.400 0.082 0.000 2.097 348 D HA -0.143 4.502 4.640 0.009 0.000 0.197 348 D C 1.927 178.351 176.300 0.207 0.000 0.984 348 D CA 1.606 55.718 54.000 0.187 0.000 0.826 348 D CB -0.268 40.726 40.800 0.323 0.000 0.973 348 D HN 0.602 nan 8.370 nan 0.000 0.460 349 K N 0.762 121.233 120.400 0.117 0.000 2.001 349 K HA -0.168 4.157 4.320 0.009 0.000 0.214 349 K C 2.031 178.744 176.600 0.189 0.000 1.050 349 K CA 1.735 58.148 56.287 0.211 0.000 0.934 349 K CB -0.176 32.264 32.500 -0.100 0.000 0.718 349 K HN 0.030 nan 8.250 nan 0.000 0.443 350 A N 0.930 123.794 122.820 0.073 0.000 1.902 350 A HA -0.083 4.242 4.320 0.009 0.000 0.217 350 A C 2.378 180.025 177.584 0.105 0.000 1.181 350 A CA 1.947 54.035 52.037 0.085 0.000 0.623 350 A CB -0.952 18.067 19.000 0.033 0.000 0.818 350 A HN 0.561 nan 8.150 nan 0.000 0.443 351 A N -0.176 122.691 122.820 0.079 0.000 1.883 351 A HA -0.214 4.112 4.320 0.009 0.000 0.217 351 A C 2.237 179.866 177.584 0.075 0.000 1.186 351 A CA 2.114 54.179 52.037 0.047 0.000 0.624 351 A CB -0.485 18.556 19.000 0.069 0.000 0.822 351 A HN 0.528 nan 8.150 nan 0.000 0.444 352 R N -1.750 118.834 120.500 0.140 0.000 2.092 352 R HA -0.088 4.257 4.340 0.009 0.000 0.231 352 R C 1.855 178.258 176.300 0.171 0.000 1.119 352 R CA 1.589 57.775 56.100 0.143 0.000 0.970 352 R CB -0.508 29.894 30.300 0.171 0.000 0.864 352 R HN 0.514 nan 8.270 nan 0.000 0.440 353 F N 0.610 120.597 119.950 0.061 0.000 2.134 353 F HA -0.094 4.439 4.527 0.010 0.000 0.299 353 F C 1.657 177.513 175.800 0.093 0.000 1.097 353 F CA 1.441 59.479 58.000 0.063 0.000 1.264 353 F CB -0.143 38.862 39.000 0.008 0.000 1.001 353 F HN -0.022 nan 8.300 nan 0.000 0.479 354 I N 0.327 120.913 120.570 0.026 0.000 2.142 354 I HA -0.321 3.854 4.170 0.009 0.000 0.240 354 I C 2.555 178.605 176.117 -0.112 0.000 1.078 354 I CA 1.514 62.719 61.300 -0.158 0.000 1.343 354 I CB -0.504 37.264 38.000 -0.387 0.000 1.046 354 I HN 0.066 nan 8.210 nan 0.000 0.405 355 R N -0.042 120.438 120.500 -0.034 0.000 2.096 355 R HA -0.197 4.148 4.340 0.009 0.000 0.235 355 R C 2.361 178.661 176.300 0.001 0.000 1.127 355 R CA 1.693 57.790 56.100 -0.004 0.000 0.968 355 R CB -0.614 29.705 30.300 0.032 0.000 0.861 355 R HN 0.292 nan 8.270 nan 0.000 0.440 356 F N 1.128 121.045 119.950 -0.055 0.000 2.102 356 F HA -0.257 4.277 4.527 0.011 0.000 0.298 356 F C 2.284 178.157 175.800 0.122 0.000 1.105 356 F CA 1.350 59.381 58.000 0.053 0.000 1.239 356 F CB -0.393 38.622 39.000 0.023 0.000 0.991 356 F HN -0.043 nan 8.300 nan 0.000 0.474 357 C N 0.431 119.765 119.300 0.056 0.000 2.413 357 C HA -0.207 4.258 4.460 0.009 0.000 0.276 357 C C 2.540 177.505 174.990 -0.042 0.000 1.248 357 C CA 1.596 60.635 59.018 0.034 0.000 1.742 357 C CB -1.336 26.352 27.740 -0.087 0.000 2.017 357 C HN 0.656 nan 8.230 nan 0.000 0.481 358 D N 0.767 121.120 120.400 -0.078 0.000 2.097 358 D HA -0.104 4.542 4.640 0.009 0.000 0.195 358 D C 2.160 178.358 176.300 -0.170 0.000 0.989 358 D CA 1.695 55.647 54.000 -0.081 0.000 0.827 358 D CB -0.198 40.568 40.800 -0.057 0.000 0.966 358 D HN 0.375 nan 8.370 nan 0.000 0.456 359 A N -0.817 121.823 122.820 -0.300 0.000 2.024 359 A HA -0.080 4.245 4.320 0.009 0.000 0.220 359 A C 1.433 178.557 177.584 -0.766 0.000 1.164 359 A CA 0.922 52.630 52.037 -0.549 0.000 0.643 359 A CB -0.710 17.854 19.000 -0.725 0.000 0.806 359 A HN 0.390 nan 8.150 nan 0.000 0.451 360 F N -0.214 119.557 119.950 -0.299 0.000 2.772 360 F HA 0.227 4.761 4.527 0.012 0.000 0.302 360 F C 0.441 176.177 175.800 -0.106 0.000 1.136 360 F CA -0.366 57.493 58.000 -0.235 0.000 1.322 360 F CB 0.095 38.862 39.000 -0.390 0.000 0.967 360 F HN 0.200 nan 8.300 nan 0.000 0.513 361 N N 0.893 119.602 118.700 0.016 0.000 2.725 361 N HA -0.227 4.518 4.740 0.009 0.000 0.249 361 N C -0.361 175.202 175.510 0.089 0.000 1.103 361 N CA 0.661 53.737 53.050 0.043 0.000 0.707 361 N CB -1.714 36.803 38.487 0.049 0.000 1.043 361 N HN 0.387 nan 8.380 nan 0.000 0.553 362 I N 1.310 121.948 120.570 0.112 0.000 2.312 362 I HA 0.215 4.390 4.170 0.009 0.000 0.291 362 I C -1.938 174.269 176.117 0.149 0.000 1.031 362 I CA -1.745 59.655 61.300 0.167 0.000 1.293 362 I CB 1.047 39.205 38.000 0.263 0.000 1.403 362 I HN -0.285 nan 8.210 nan 0.000 0.484 363 P HA 0.148 nan 4.420 nan 0.000 0.268 363 P C -0.919 176.490 177.300 0.180 0.000 1.208 363 P CA 0.016 63.204 63.100 0.147 0.000 0.777 363 P CB 0.570 32.355 31.700 0.141 0.000 0.875 364 L N 3.100 124.434 121.223 0.186 0.000 2.346 364 L HA 0.506 4.851 4.340 0.009 0.000 0.276 364 L C -0.287 176.714 176.870 0.219 0.000 1.006 364 L CA -0.692 54.290 54.840 0.237 0.000 0.817 364 L CB 1.338 43.578 42.059 0.303 0.000 1.272 364 L HN 0.167 nan 8.230 nan 0.000 0.421 365 I N 1.880 122.579 120.570 0.216 0.000 2.418 365 I HA 0.313 4.489 4.170 0.009 0.000 0.287 365 I C -0.198 176.001 176.117 0.137 0.000 1.008 365 I CA -0.192 61.200 61.300 0.152 0.000 1.104 365 I CB 1.721 39.794 38.000 0.121 0.000 1.264 365 I HN 0.510 nan 8.210 nan 0.000 0.438 366 S N 7.169 122.921 115.700 0.086 0.000 2.462 366 S HA 0.684 5.160 4.470 0.009 0.000 0.294 366 S C -0.166 174.413 174.600 -0.035 0.000 1.144 366 S CA -0.540 57.685 58.200 0.042 0.000 1.088 366 S CB 1.407 64.588 63.200 -0.031 0.000 1.009 366 S HN 0.352 nan 8.310 nan 0.000 0.484 367 L N 3.551 124.733 121.223 -0.069 0.000 2.342 367 L HA 0.516 4.861 4.340 0.009 0.000 0.276 367 L C -0.931 175.847 176.870 -0.153 0.000 0.997 367 L CA -0.770 53.979 54.840 -0.151 0.000 0.838 367 L CB 1.433 43.390 42.059 -0.170 0.000 1.224 367 L HN 0.321 nan 8.230 nan 0.000 0.416 368 V N 1.777 121.585 119.914 -0.177 0.000 2.427 368 V HA 0.435 4.560 4.120 0.009 0.000 0.286 368 V C -0.452 175.552 176.094 -0.149 0.000 1.034 368 V CA -0.206 62.007 62.300 -0.144 0.000 0.893 368 V CB 1.678 33.434 31.823 -0.113 0.000 0.982 368 V HN 0.691 nan 8.190 nan 0.000 0.452 369 D N 2.438 122.759 120.400 -0.132 0.000 3.036 369 D HA 0.169 4.814 4.640 0.009 0.000 0.244 369 D C -0.751 175.451 176.300 -0.164 0.000 1.337 369 D CA -0.026 53.898 54.000 -0.127 0.000 0.829 369 D CB 1.077 41.852 40.800 -0.042 0.000 1.478 369 D HN 0.586 nan 8.370 nan 0.000 0.570 370 T N 1.272 115.704 114.554 -0.202 0.000 2.921 370 T HA 0.517 4.873 4.350 0.009 0.000 0.297 370 T C -2.314 172.214 174.700 -0.286 0.000 1.013 370 T CA -1.741 60.231 62.100 -0.213 0.000 0.990 370 T CB 1.986 70.743 68.868 -0.186 0.000 1.023 370 T HN -0.062 nan 8.240 nan 0.000 0.447 371 P HA 0.332 nan 4.420 nan 0.000 0.245 371 P C 0.798 178.154 177.300 0.094 0.000 1.206 371 P CA 0.554 63.562 63.100 -0.154 0.000 0.781 371 P CB 0.300 31.981 31.700 -0.031 0.000 0.994 372 G N -0.945 107.836 108.800 -0.032 0.000 2.288 372 G HA2 0.029 3.994 3.960 0.009 0.000 0.227 372 G HA3 0.029 3.994 3.960 0.009 0.000 0.227 372 G C -1.712 173.064 174.900 -0.207 0.000 1.339 372 G CA -0.771 44.338 45.100 0.014 0.000 1.057 372 G HN -0.024 nan 8.290 nan 0.000 0.470 373 Y N -0.882 119.396 120.300 -0.036 0.000 2.596 373 Y HA 0.661 5.215 4.550 0.007 0.000 0.326 373 Y C 0.812 176.622 175.900 -0.151 0.000 1.167 373 Y CA -0.951 57.094 58.100 -0.092 0.000 1.246 373 Y CB 1.604 40.020 38.460 -0.073 0.000 1.347 373 Y HN 0.337 nan 8.280 nan 0.000 0.515 374 V N 4.982 124.833 119.914 -0.104 0.000 2.408 374 V HA 0.205 4.330 4.120 0.009 0.000 0.267 374 V C -1.795 174.206 176.094 -0.154 0.000 1.047 374 V CA -1.477 60.655 62.300 -0.280 0.000 0.937 374 V CB 0.298 31.727 31.823 -0.656 0.000 0.999 374 V HN 0.574 nan 8.190 nan 0.000 0.472 375 P HA 0.567 nan 4.420 nan 0.000 0.279 375 P C 0.004 177.240 177.300 -0.107 0.000 1.282 375 P CA 0.135 63.185 63.100 -0.083 0.000 0.788 375 P CB 1.182 32.849 31.700 -0.056 0.000 1.139 376 G N -1.143 107.595 108.800 -0.103 0.000 2.592 376 G HA2 0.004 3.969 3.960 0.009 0.000 0.685 376 G HA3 0.004 3.969 3.960 0.009 0.000 0.685 376 G C 0.626 175.409 174.900 -0.195 0.000 1.278 376 G CA -0.009 45.011 45.100 -0.134 0.000 0.822 376 G HN 0.657 nan 8.290 nan 0.000 0.652 377 T N -1.383 112.990 114.554 -0.301 0.000 2.803 377 T HA -0.133 4.222 4.350 0.009 0.000 0.269 377 T C 1.666 175.983 174.700 -0.639 0.000 1.052 377 T CA 2.305 64.032 62.100 -0.622 0.000 1.136 377 T CB -0.193 68.137 68.868 -0.896 0.000 0.864 377 T HN 0.652 nan 8.240 nan 0.000 0.467 378 D N 0.932 121.120 120.400 -0.353 0.000 2.104 378 D HA -0.143 4.502 4.640 0.009 0.000 0.194 378 D C 2.450 178.695 176.300 -0.092 0.000 0.994 378 D CA 1.127 55.020 54.000 -0.178 0.000 0.830 378 D CB -0.201 40.538 40.800 -0.102 0.000 0.959 378 D HN 0.244 nan 8.370 nan 0.000 0.452 379 Q N -0.082 119.654 119.800 -0.107 0.000 2.079 379 Q HA -0.111 4.234 4.340 0.009 0.000 0.200 379 Q C 2.088 178.075 176.000 -0.022 0.000 0.974 379 Q CA 0.947 56.706 55.803 -0.073 0.000 0.840 379 Q CB -0.175 28.504 28.738 -0.097 0.000 0.898 379 Q HN 0.458 nan 8.270 nan 0.000 0.430 380 E N -0.188 119.999 120.200 -0.022 0.000 2.107 380 E HA -0.103 4.252 4.350 0.009 0.000 0.191 380 E C 1.982 178.714 176.600 0.220 0.000 0.982 380 E CA 0.779 57.221 56.400 0.069 0.000 0.809 380 E CB -0.294 29.447 29.700 0.068 0.000 0.756 380 E HN 0.572 nan 8.360 nan 0.000 0.459 381 Y N 0.731 121.025 120.300 -0.010 0.000 2.352 381 Y HA -0.099 4.455 4.550 0.008 0.000 0.292 381 Y C 1.771 177.676 175.900 0.008 0.000 1.136 381 Y CA 0.301 58.401 58.100 -0.001 0.000 1.227 381 Y CB 0.294 38.752 38.460 -0.003 0.000 0.991 381 Y HN -0.083 nan 8.280 nan 0.000 0.545 382 K N -0.054 120.439 120.400 0.155 0.000 2.404 382 K HA 0.162 4.488 4.320 0.009 0.000 0.194 382 K C 0.920 177.583 176.600 0.104 0.000 1.023 382 K CA 0.643 56.980 56.287 0.084 0.000 1.094 382 K CB 0.040 32.540 32.500 -0.000 0.000 0.841 382 K HN 0.314 nan 8.250 nan 0.000 0.523 383 G N 2.610 111.488 108.800 0.129 0.000 2.341 383 G HA2 -0.246 3.719 3.960 0.009 0.000 0.278 383 G HA3 -0.246 3.719 3.960 0.009 0.000 0.278 383 G C 0.582 175.619 174.900 0.228 0.000 1.111 383 G CA 0.243 45.449 45.100 0.176 0.000 0.982 383 G HN 0.337 nan 8.290 nan 0.000 0.502 384 I N -0.249 120.378 120.570 0.095 0.000 2.567 384 I HA -0.043 4.132 4.170 0.009 0.000 0.257 384 I C 2.319 178.465 176.117 0.049 0.000 1.184 384 I CA 1.403 62.746 61.300 0.072 0.000 1.451 384 I CB -0.172 37.826 38.000 -0.002 0.000 1.089 384 I HN 0.545 nan 8.210 nan 0.000 0.441 385 I N 1.201 121.785 120.570 0.023 0.000 2.127 385 I HA -0.326 3.849 4.170 0.009 0.000 0.241 385 I C 2.725 178.847 176.117 0.009 0.000 1.075 385 I CA 1.997 63.285 61.300 -0.020 0.000 1.334 385 I CB -0.571 37.421 38.000 -0.014 0.000 1.040 385 I HN 0.317 nan 8.210 nan 0.000 0.405 386 R N 0.141 120.659 120.500 0.031 0.000 2.090 386 R HA -0.113 4.232 4.340 0.009 0.000 0.228 386 R C 2.099 178.362 176.300 -0.062 0.000 1.110 386 R CA 1.410 57.489 56.100 -0.036 0.000 0.973 386 R CB -0.850 29.390 30.300 -0.098 0.000 0.869 386 R HN 0.366 nan 8.270 nan 0.000 0.440 387 H N 0.865 119.948 119.070 0.022 0.000 2.326 387 H HA 0.067 4.629 4.556 0.009 0.000 0.301 387 H C 2.347 177.713 175.328 0.063 0.000 1.081 387 H CA 1.906 57.978 56.048 0.041 0.000 1.334 387 H CB -0.494 29.294 29.762 0.044 0.000 1.385 387 H HN 0.467 nan 8.280 nan 0.000 0.504 388 G N 0.177 109.094 108.800 0.195 0.000 2.462 388 G HA2 -0.253 3.712 3.960 0.009 0.000 0.220 388 G HA3 -0.253 3.712 3.960 0.009 0.000 0.220 388 G C 1.798 176.796 174.900 0.163 0.000 1.121 388 G CA 0.799 46.025 45.100 0.209 0.000 0.758 388 G HN 0.529 nan 8.290 nan 0.000 0.559 389 A N 0.469 123.347 122.820 0.098 0.000 2.119 389 A HA 0.111 4.436 4.320 0.009 0.000 0.217 389 A C 2.222 179.887 177.584 0.136 0.000 1.153 389 A CA 1.550 53.650 52.037 0.104 0.000 0.692 389 A CB -0.238 18.803 19.000 0.068 0.000 0.799 389 A HN 0.398 nan 8.150 nan 0.000 0.458 390 K N -0.693 119.770 120.400 0.104 0.000 2.147 390 K HA -0.053 4.272 4.320 0.009 0.000 0.205 390 K C 1.852 178.536 176.600 0.140 0.000 1.049 390 K CA 1.584 57.925 56.287 0.090 0.000 0.936 390 K CB -0.249 32.278 32.500 0.045 0.000 0.722 390 K HN 0.519 nan 8.250 nan 0.000 0.446 391 M N 0.440 120.131 119.600 0.152 0.000 2.254 391 M HA -0.103 4.383 4.480 0.009 0.000 0.265 391 M C 1.958 178.403 176.300 0.242 0.000 1.066 391 M CA 1.310 56.704 55.300 0.157 0.000 1.123 391 M CB -0.166 32.550 32.600 0.193 0.000 1.388 391 M HN 0.108 nan 8.290 nan 0.000 0.425 392 L N -1.502 119.865 121.223 0.239 0.000 2.056 392 L HA -0.220 4.125 4.340 0.009 0.000 0.207 392 L C 2.518 179.519 176.870 0.217 0.000 1.078 392 L CA 1.497 56.473 54.840 0.227 0.000 0.749 392 L CB -0.834 41.327 42.059 0.169 0.000 0.901 392 L HN 0.232 nan 8.230 nan 0.000 0.433 393 Y N 0.666 121.022 120.300 0.093 0.000 2.089 393 Y HA -0.309 4.253 4.550 0.020 0.000 0.282 393 Y C 2.623 178.561 175.900 0.065 0.000 1.139 393 Y CA 1.601 59.743 58.100 0.069 0.000 1.123 393 Y CB -0.205 38.281 38.460 0.044 0.000 0.980 393 Y HN 0.109 nan 8.280 nan 0.000 0.493 394 A N 0.084 123.107 122.820 0.339 0.000 1.903 394 A HA -0.271 4.054 4.320 0.009 0.000 0.219 394 A C 2.168 179.789 177.584 0.061 0.000 1.191 394 A CA 2.108 54.237 52.037 0.154 0.000 0.638 394 A CB -1.583 17.410 19.000 -0.012 0.000 0.823 394 A HN 0.627 nan 8.150 nan 0.000 0.451 395 F N -0.359 119.648 119.950 0.095 0.000 2.163 395 F HA -0.056 4.474 4.527 0.005 0.000 0.297 395 F C 2.822 178.628 175.800 0.009 0.000 1.094 395 F CA 0.723 58.754 58.000 0.050 0.000 1.290 395 F CB -0.121 38.904 39.000 0.043 0.000 1.017 395 F HN 0.291 nan 8.300 nan 0.000 0.483 396 A N -0.284 122.641 122.820 0.176 0.000 1.933 396 A HA -0.247 4.078 4.320 0.009 0.000 0.218 396 A C 2.072 179.643 177.584 -0.021 0.000 1.175 396 A CA 1.888 53.948 52.037 0.038 0.000 0.628 396 A CB -0.786 18.190 19.000 -0.041 0.000 0.814 396 A HN 0.479 nan 8.150 nan 0.000 0.444 397 E N 0.282 120.449 120.200 -0.055 0.000 2.072 397 E HA 0.055 4.410 4.350 0.009 0.000 0.191 397 E C 1.058 177.664 176.600 0.011 0.000 0.985 397 E CA 0.477 56.845 56.400 -0.053 0.000 0.801 397 E CB -0.263 29.439 29.700 0.004 0.000 0.750 397 E HN 0.534 nan 8.360 nan 0.000 0.452 398 A N 0.740 123.588 122.820 0.047 0.000 2.540 398 A HA 0.023 4.349 4.320 0.009 0.000 0.239 398 A C 0.948 178.549 177.584 0.028 0.000 1.061 398 A CA 0.796 52.859 52.037 0.043 0.000 0.758 398 A CB 0.205 19.255 19.000 0.083 0.000 0.991 398 A HN 0.432 nan 8.150 nan 0.000 0.502 399 T N -0.266 114.285 114.554 -0.005 0.000 3.010 399 T HA 0.302 4.657 4.350 0.009 0.000 0.257 399 T C 0.631 175.318 174.700 -0.022 0.000 1.020 399 T CA 0.466 62.546 62.100 -0.033 0.000 0.938 399 T CB -1.178 67.642 68.868 -0.080 0.000 1.049 399 T HN 1.157 nan 8.240 nan 0.000 0.522 400 V N -0.665 119.252 119.914 0.006 0.000 3.376 400 V HA 0.446 4.571 4.120 0.009 0.000 0.303 400 V C -2.701 173.421 176.094 0.046 0.000 1.100 400 V CA -2.364 59.950 62.300 0.024 0.000 1.126 400 V CB -0.390 31.460 31.823 0.046 0.000 1.085 400 V HN -0.031 nan 8.190 nan 0.000 0.480 401 P HA 0.267 nan 4.420 nan 0.000 0.266 401 P C -0.867 176.489 177.300 0.094 0.000 1.195 401 P CA 0.291 63.430 63.100 0.066 0.000 0.768 401 P CB 0.228 31.972 31.700 0.073 0.000 0.838 402 K N 3.077 123.528 120.400 0.084 0.000 2.565 402 K HA 0.546 4.872 4.320 0.009 0.000 0.249 402 K C -0.820 175.816 176.600 0.061 0.000 0.958 402 K CA -0.378 55.966 56.287 0.095 0.000 0.806 402 K CB 1.627 34.185 32.500 0.096 0.000 1.194 402 K HN 0.372 nan 8.250 nan 0.000 0.434 403 I N 1.567 122.184 120.570 0.079 0.000 2.545 403 I HA 0.356 4.531 4.170 0.009 0.000 0.292 403 I C -0.491 175.658 176.117 0.054 0.000 1.040 403 I CA -0.802 60.551 61.300 0.087 0.000 1.068 403 I CB 2.524 40.617 38.000 0.155 0.000 1.251 403 I HN 0.436 nan 8.210 nan 0.000 0.424 404 T N 4.879 119.451 114.554 0.030 0.000 2.824 404 T HA 0.500 4.855 4.350 0.009 0.000 0.282 404 T C -0.555 174.170 174.700 0.043 0.000 0.993 404 T CA -0.463 61.627 62.100 -0.018 0.000 0.967 404 T CB 1.949 70.746 68.868 -0.117 0.000 0.960 404 T HN 0.191 nan 8.240 nan 0.000 0.441 405 V N 5.010 124.923 119.914 -0.002 0.000 2.376 405 V HA 0.423 4.548 4.120 0.009 0.000 0.287 405 V C -0.076 175.909 176.094 -0.181 0.000 1.015 405 V CA -0.781 61.502 62.300 -0.029 0.000 0.834 405 V CB 1.168 32.962 31.823 -0.048 0.000 1.001 405 V HN 0.825 nan 8.190 nan 0.000 0.428 406 I N 5.204 125.687 120.570 -0.147 0.000 2.322 406 I HA 0.141 4.316 4.170 0.009 0.000 0.292 406 I C 1.188 177.096 176.117 -0.349 0.000 1.060 406 I CA 0.078 61.271 61.300 -0.178 0.000 1.309 406 I CB 1.482 39.455 38.000 -0.046 0.000 1.415 406 I HN 0.395 nan 8.210 nan 0.000 0.492 407 V N 6.526 126.144 119.914 -0.493 0.000 2.346 407 V HA -0.072 4.054 4.120 0.009 0.000 0.244 407 V C 1.654 177.601 176.094 -0.245 0.000 1.037 407 V CA 1.668 63.535 62.300 -0.721 0.000 1.029 407 V CB -0.303 31.080 31.823 -0.732 0.000 0.663 407 V HN 0.854 nan 8.190 nan 0.000 0.454 408 R N -1.027 119.389 120.500 -0.141 0.000 2.818 408 R HA 0.295 4.640 4.340 0.009 0.000 0.098 408 R C -0.361 175.900 176.300 -0.064 0.000 0.924 408 R CA -0.626 55.447 56.100 -0.045 0.000 0.742 408 R CB 0.445 30.746 30.300 0.001 0.000 0.639 408 R HN 0.099 nan 8.270 nan 0.000 0.355 409 K N 1.039 121.361 120.400 -0.131 0.000 2.350 409 K HA 0.151 4.476 4.320 0.009 0.000 0.279 409 K C -0.883 175.541 176.600 -0.293 0.000 1.027 409 K CA 0.392 56.481 56.287 -0.329 0.000 0.969 409 K CB 1.358 33.501 32.500 -0.595 0.000 0.954 409 K HN 0.151 nan 8.250 nan 0.000 0.474 410 S N 3.400 118.962 115.700 -0.231 0.000 2.381 410 S HA 0.289 4.764 4.470 0.009 0.000 0.193 410 S C -1.688 173.024 174.600 0.186 0.000 1.287 410 S CA -0.719 57.494 58.200 0.022 0.000 1.199 410 S CB 0.005 63.342 63.200 0.229 0.000 1.214 410 S HN 0.368 nan 8.310 nan 0.000 0.444 411 Y N 1.402 121.740 120.300 0.063 0.000 2.409 411 Y HA 0.680 5.235 4.550 0.008 0.000 0.339 411 Y C 1.405 177.357 175.900 0.087 0.000 1.033 411 Y CA -0.479 57.641 58.100 0.033 0.000 1.094 411 Y CB 0.674 39.147 38.460 0.021 0.000 1.210 411 Y HN 0.722 nan 8.280 nan 0.000 0.456 412 G N 1.747 110.676 108.800 0.216 0.000 2.660 412 G HA2 -0.367 3.598 3.960 0.009 0.000 0.338 412 G HA3 -0.367 3.598 3.960 0.009 0.000 0.338 412 G C 1.418 176.460 174.900 0.237 0.000 1.336 412 G CA 0.878 46.082 45.100 0.174 0.000 0.990 412 G HN 1.191 nan 8.290 nan 0.000 0.537 413 G N -0.218 108.729 108.800 0.245 0.000 2.442 413 G HA2 0.155 4.120 3.960 0.009 0.000 0.219 413 G HA3 0.155 4.120 3.960 0.009 0.000 0.219 413 G C 2.142 177.268 174.900 0.376 0.000 1.141 413 G CA 2.885 48.158 45.100 0.289 0.000 0.763 413 G HN 1.770 nan 8.290 nan 0.000 0.554 414 A N -0.023 123.021 122.820 0.374 0.000 1.969 414 A HA -0.074 4.252 4.320 0.009 0.000 0.218 414 A C 2.056 179.694 177.584 0.090 0.000 1.169 414 A CA 1.744 53.829 52.037 0.079 0.000 0.635 414 A CB -0.747 18.139 19.000 -0.190 0.000 0.810 414 A HN 0.595 nan 8.150 nan 0.000 0.445 415 H N 0.263 119.371 119.070 0.063 0.000 2.319 415 H HA -0.120 4.442 4.556 0.009 0.000 0.299 415 H C 1.903 177.246 175.328 0.025 0.000 1.092 415 H CA 2.115 58.185 56.048 0.036 0.000 1.302 415 H CB -0.147 29.660 29.762 0.074 0.000 1.373 415 H HN 0.476 nan 8.280 nan 0.000 0.497 416 I N 1.130 121.702 120.570 0.003 0.000 2.226 416 I HA -0.209 3.966 4.170 0.009 0.000 0.245 416 I C 2.924 179.012 176.117 -0.047 0.000 1.100 416 I CA 1.058 62.321 61.300 -0.062 0.000 1.374 416 I CB -0.431 37.617 38.000 0.080 0.000 1.057 416 I HN 0.266 nan 8.210 nan 0.000 0.413 417 A N 0.093 122.953 122.820 0.067 0.000 2.216 417 A HA -0.068 4.257 4.320 0.009 0.000 0.214 417 A C 2.079 179.741 177.584 0.130 0.000 1.160 417 A CA 1.005 53.132 52.037 0.150 0.000 0.725 417 A CB -0.314 18.821 19.000 0.226 0.000 0.784 417 A HN 0.297 nan 8.150 nan 0.000 0.472 418 M N -0.833 118.730 119.600 -0.062 0.000 2.495 418 M HA 0.173 4.658 4.480 0.009 0.000 0.237 418 M C 0.504 176.493 176.300 -0.518 0.000 1.131 418 M CA 0.341 55.562 55.300 -0.132 0.000 1.032 418 M CB -0.898 31.624 32.600 -0.131 0.000 1.513 418 M HN 0.466 nan 8.290 nan 0.000 0.488 419 S N 1.232 116.569 115.700 -0.605 0.000 2.918 419 S HA -0.061 4.414 4.470 0.009 0.000 0.837 419 S C -0.470 173.871 174.600 -0.433 0.000 0.719 419 S CA -0.216 57.542 58.200 -0.736 0.000 1.551 419 S CB -1.124 61.312 63.200 -1.273 0.000 1.093 419 S HN 0.518 nan 8.310 nan 0.000 0.622 420 I N 2.090 122.476 120.570 -0.307 0.000 2.957 420 I HA 0.614 4.789 4.170 0.009 0.000 0.310 420 I C 1.318 177.356 176.117 -0.131 0.000 1.063 420 I CA -1.283 59.885 61.300 -0.220 0.000 1.033 420 I CB 1.116 38.989 38.000 -0.211 0.000 1.230 420 I HN 0.473 nan 8.210 nan 0.000 0.447 421 K N 1.454 121.802 120.400 -0.086 0.000 2.034 421 K HA -0.179 4.146 4.320 0.009 0.000 0.214 421 K C 2.014 178.590 176.600 -0.039 0.000 1.051 421 K CA 2.465 58.716 56.287 -0.060 0.000 0.931 421 K CB -0.381 32.092 32.500 -0.045 0.000 0.715 421 K HN 0.870 nan 8.250 nan 0.000 0.446 422 S N 0.803 116.489 115.700 -0.022 0.000 2.500 422 S HA -0.123 4.352 4.470 0.009 0.000 0.239 422 S C 1.694 176.287 174.600 -0.011 0.000 0.989 422 S CA 0.878 59.073 58.200 -0.007 0.000 0.951 422 S CB -0.087 63.119 63.200 0.010 0.000 0.759 422 S HN 0.203 nan 8.310 nan 0.000 0.523 423 L N 0.579 121.784 121.223 -0.030 0.000 2.640 423 L HA 0.503 4.848 4.340 0.009 0.000 0.230 423 L C 1.486 178.346 176.870 -0.016 0.000 1.123 423 L CA 0.971 55.799 54.840 -0.021 0.000 0.900 423 L CB 0.299 42.336 42.059 -0.037 0.000 1.146 423 L HN 0.505 nan 8.230 nan 0.000 0.484 424 G N -1.572 107.210 108.800 -0.030 0.000 2.227 424 G HA2 -0.133 3.832 3.960 0.009 0.000 0.168 424 G HA3 -0.133 3.832 3.960 0.009 0.000 0.168 424 G C 0.486 175.366 174.900 -0.034 0.000 1.006 424 G CA -0.192 44.898 45.100 -0.017 0.000 0.684 424 G HN 0.616 nan 8.290 nan 0.000 0.489 425 A N 0.847 123.619 122.820 -0.080 0.000 2.524 425 A HA 0.472 4.798 4.320 0.009 0.000 0.250 425 A C 1.269 178.820 177.584 -0.055 0.000 1.078 425 A CA 1.038 53.020 52.037 -0.092 0.000 0.761 425 A CB 0.198 19.110 19.000 -0.147 0.000 1.012 425 A HN 0.260 nan 8.150 nan 0.000 0.500 426 D N 1.555 121.939 120.400 -0.026 0.000 2.103 426 D HA 0.026 4.672 4.640 0.009 0.000 0.199 426 D C 0.353 176.633 176.300 -0.033 0.000 0.978 426 D CA 1.398 55.389 54.000 -0.015 0.000 0.829 426 D CB 0.065 40.873 40.800 0.014 0.000 0.981 426 D HN 0.538 nan 8.370 nan 0.000 0.464 427 L N 0.192 121.396 121.223 -0.032 0.000 2.388 427 L HA 0.470 4.815 4.340 0.009 0.000 0.264 427 L C -0.943 175.838 176.870 -0.150 0.000 0.998 427 L CA -0.794 53.982 54.840 -0.107 0.000 0.817 427 L CB 3.337 45.410 42.059 0.024 0.000 1.338 427 L HN -0.352 nan 8.230 nan 0.000 0.414 428 V N 1.952 121.664 119.914 -0.336 0.000 2.569 428 V HA 0.481 4.606 4.120 0.009 0.000 0.301 428 V C -1.290 174.575 176.094 -0.382 0.000 1.044 428 V CA -0.573 61.589 62.300 -0.230 0.000 0.874 428 V CB 1.738 33.473 31.823 -0.148 0.000 1.002 428 V HN 0.463 nan 8.190 nan 0.000 0.424 429 Y N 2.162 122.469 120.300 0.011 0.000 2.562 429 Y HA 0.876 5.433 4.550 0.011 0.000 0.343 429 Y C 0.318 176.240 175.900 0.036 0.000 1.025 429 Y CA -0.783 57.341 58.100 0.041 0.000 1.082 429 Y CB 2.348 40.852 38.460 0.075 0.000 1.264 429 Y HN 0.714 nan 8.280 nan 0.000 0.478 430 A N 0.940 123.904 122.820 0.239 0.000 2.486 430 A HA 0.659 4.984 4.320 0.009 0.000 0.300 430 A C -1.919 175.837 177.584 0.287 0.000 1.048 430 A CA -0.742 51.391 52.037 0.161 0.000 0.696 430 A CB 0.733 19.766 19.000 0.055 0.000 1.278 430 A HN 0.640 nan 8.150 nan 0.000 0.405 431 W N 1.609 122.905 121.300 -0.007 0.000 2.183 431 W HA 0.468 5.133 4.660 0.009 0.000 0.348 431 W C -1.951 174.538 176.519 -0.050 0.000 1.257 431 W CA -1.697 55.635 57.345 -0.021 0.000 1.324 431 W CB -0.018 29.426 29.460 -0.027 0.000 1.144 431 W HN 0.495 nan 8.180 nan 0.000 0.622 432 P HA -0.132 nan 4.420 nan 0.000 0.222 432 P C 1.288 178.654 177.300 0.109 0.000 1.147 432 P CA 2.181 65.337 63.100 0.093 0.000 0.790 432 P CB 0.019 31.781 31.700 0.104 0.000 0.780 433 T N -4.089 110.562 114.554 0.161 0.000 3.148 433 T HA 0.338 4.694 4.350 0.009 0.000 0.253 433 T C 0.874 175.638 174.700 0.106 0.000 1.134 433 T CA -0.220 61.960 62.100 0.133 0.000 1.051 433 T CB -0.584 68.374 68.868 0.152 0.000 0.959 433 T HN -0.006 nan 8.240 nan 0.000 0.525 434 A N 2.339 125.217 122.820 0.097 0.000 2.388 434 A HA 0.524 4.849 4.320 0.009 0.000 0.257 434 A C 0.220 177.842 177.584 0.064 0.000 1.095 434 A CA -0.816 51.252 52.037 0.052 0.000 0.791 434 A CB 0.164 19.185 19.000 0.034 0.000 1.029 434 A HN 0.697 nan 8.150 nan 0.000 0.489 435 E N 2.521 122.772 120.200 0.084 0.000 2.283 435 E HA 0.461 4.816 4.350 0.009 0.000 0.258 435 E C -0.830 175.884 176.600 0.190 0.000 0.893 435 E CA -0.761 55.727 56.400 0.148 0.000 0.798 435 E CB 1.345 31.167 29.700 0.204 0.000 1.242 435 E HN 0.550 nan 8.360 nan 0.000 0.414 436 I N 0.244 120.897 120.570 0.138 0.000 2.359 436 I HA 0.842 5.017 4.170 0.009 0.000 0.294 436 I C -0.889 175.248 176.117 0.033 0.000 0.987 436 I CA -0.758 60.583 61.300 0.068 0.000 1.225 436 I CB 0.662 38.635 38.000 -0.046 0.000 1.366 436 I HN 0.633 nan 8.210 nan 0.000 0.466 437 A N 5.268 128.112 122.820 0.039 0.000 2.486 437 A HA 0.511 4.836 4.320 0.009 0.000 0.300 437 A C 0.482 177.989 177.584 -0.129 0.000 1.048 437 A CA -0.242 51.745 52.037 -0.083 0.000 0.696 437 A CB 1.635 20.549 19.000 -0.142 0.000 1.278 437 A HN 0.785 nan 8.150 nan 0.000 0.405 438 V N 1.170 120.985 119.914 -0.165 0.000 2.546 438 V HA -0.004 4.121 4.120 0.009 0.000 0.254 438 V C 0.949 176.985 176.094 -0.097 0.000 1.076 438 V CA 3.137 65.360 62.300 -0.127 0.000 1.087 438 V CB -0.289 31.443 31.823 -0.151 0.000 0.674 438 V HN 1.330 nan 8.190 nan 0.000 0.470 439 T N -2.805 111.648 114.554 -0.167 0.000 2.700 439 T HA 0.479 4.835 4.350 0.009 0.000 0.307 439 T C -0.164 174.250 174.700 -0.477 0.000 1.580 439 T CA -0.043 61.937 62.100 -0.201 0.000 0.992 439 T CB 0.902 69.677 68.868 -0.155 0.000 1.577 439 T HN 0.582 nan 8.240 nan 0.000 0.496 440 G N 2.937 111.445 108.800 -0.487 0.000 2.265 440 G HA2 0.321 4.286 3.960 0.009 0.000 0.240 440 G HA3 0.321 4.286 3.960 0.009 0.000 0.240 440 G C -1.018 173.598 174.900 -0.474 0.000 1.270 440 G CA -0.462 44.235 45.100 -0.671 0.000 0.901 440 G HN 0.566 nan 8.290 nan 0.000 0.507 441 P HA -0.261 nan 4.420 nan 0.000 0.217 441 P C 1.344 178.448 177.300 -0.326 0.000 1.158 441 P CA 1.710 64.624 63.100 -0.311 0.000 0.887 441 P CB 0.253 31.931 31.700 -0.037 0.000 0.792 442 E N -0.124 119.966 120.200 -0.183 0.000 2.058 442 E HA -0.151 4.204 4.350 0.009 0.000 0.194 442 E C 2.365 178.869 176.600 -0.159 0.000 0.997 442 E CA 1.597 57.919 56.400 -0.132 0.000 0.801 442 E CB -1.022 28.637 29.700 -0.067 0.000 0.746 442 E HN 0.188 nan 8.360 nan 0.000 0.450 443 G N 0.518 109.218 108.800 -0.168 0.000 2.442 443 G HA2 -0.272 3.693 3.960 0.009 0.000 0.219 443 G HA3 -0.272 3.693 3.960 0.009 0.000 0.219 443 G C 1.636 176.413 174.900 -0.204 0.000 1.141 443 G CA 1.001 46.010 45.100 -0.153 0.000 0.763 443 G HN 0.435 nan 8.290 nan 0.000 0.554 444 A N 0.168 122.793 122.820 -0.324 0.000 1.877 444 A HA 0.078 4.403 4.320 0.009 0.000 0.216 444 A C 2.495 179.857 177.584 -0.369 0.000 1.186 444 A CA 1.700 53.490 52.037 -0.412 0.000 0.620 444 A CB -0.659 17.905 19.000 -0.726 0.000 0.822 444 A HN 0.266 nan 8.150 nan 0.000 0.443 445 V N -0.216 119.481 119.914 -0.361 0.000 3.078 445 V HA -0.179 3.947 4.120 0.009 0.000 0.265 445 V C 2.511 178.604 176.094 -0.001 0.000 1.122 445 V CA 1.888 64.135 62.300 -0.088 0.000 1.141 445 V CB -0.861 30.946 31.823 -0.027 0.000 0.735 445 V HN 0.490 nan 8.190 nan 0.000 0.498 446 R N -0.058 120.396 120.500 -0.077 0.000 2.112 446 R HA 0.034 4.380 4.340 0.009 0.000 0.216 446 R C 2.194 178.462 176.300 -0.053 0.000 1.080 446 R CA 1.286 57.361 56.100 -0.043 0.000 0.996 446 R CB -0.188 30.080 30.300 -0.053 0.000 0.902 446 R HN 0.665 nan 8.270 nan 0.000 0.449 447 I N -0.816 119.699 120.570 -0.093 0.000 2.761 447 I HA 0.037 4.212 4.170 0.009 0.000 0.261 447 I C 0.577 176.625 176.117 -0.114 0.000 1.198 447 I CA 0.616 61.861 61.300 -0.091 0.000 1.482 447 I CB -0.176 37.764 38.000 -0.101 0.000 1.100 447 I HN -0.106 nan 8.210 nan 0.000 0.445 448 L N 0.797 121.919 121.223 -0.168 0.000 2.360 448 L HA 0.479 4.824 4.340 0.009 0.000 0.271 448 L C -1.003 175.749 176.870 -0.197 0.000 1.057 448 L CA -0.840 53.814 54.840 -0.310 0.000 0.803 448 L CB 0.219 41.968 42.059 -0.516 0.000 1.207 448 L HN 0.336 nan 8.230 nan 0.000 0.445 449 Y N 3.497 123.789 120.300 -0.014 0.000 2.809 449 Y HA -0.272 4.283 4.550 0.009 0.000 0.077 449 Y C 0.673 176.564 175.900 -0.016 0.000 1.945 449 Y CA 0.664 58.758 58.100 -0.009 0.000 1.154 449 Y CB -0.861 37.595 38.460 -0.008 0.000 1.808 449 Y HN 0.700 nan 8.280 nan 0.000 0.303 450 R N 0.624 121.191 120.500 0.112 0.000 4.379 450 R HA 0.134 4.479 4.340 0.009 0.000 0.112 450 R C 1.119 177.449 176.300 0.049 0.000 0.659 450 R CA -0.057 56.079 56.100 0.060 0.000 1.167 450 R CB -0.350 29.964 30.300 0.024 0.000 1.572 450 R HN 0.071 nan 8.270 nan 0.000 0.426 451 K N 1.766 122.189 120.400 0.040 0.000 2.632 451 K HA 0.090 4.415 4.320 0.009 0.000 0.196 451 K C -0.503 176.124 176.600 0.045 0.000 1.023 451 K CA 0.822 57.128 56.287 0.032 0.000 1.098 451 K CB 0.068 32.581 32.500 0.021 0.000 0.862 451 K HN 0.135 nan 8.250 nan 0.000 0.504 452 E N 0.110 120.350 120.200 0.067 0.000 4.071 452 E HA 0.095 4.450 4.350 0.009 0.000 0.230 452 E C -0.303 176.339 176.600 0.070 0.000 1.138 452 E CA 0.152 56.597 56.400 0.074 0.000 1.388 452 E CB 0.192 29.958 29.700 0.109 0.000 1.220 452 E HN 0.372 nan 8.360 nan 0.000 0.404 453 I N -2.960 117.637 120.570 0.045 0.000 4.390 453 I HA 0.375 4.550 4.170 0.009 0.000 0.334 453 I C -0.260 175.864 176.117 0.012 0.000 1.379 453 I CA -0.359 60.956 61.300 0.025 0.000 1.197 453 I CB 0.749 38.770 38.000 0.035 0.000 1.396 453 I HN -0.108 nan 8.210 nan 0.000 0.511 454 Q N 2.182 121.991 119.800 0.015 0.000 2.423 454 Q HA 0.338 4.684 4.340 0.009 0.000 0.278 454 Q C -0.018 175.987 176.000 0.008 0.000 1.097 454 Q CA -0.221 55.587 55.803 0.009 0.000 0.809 454 Q CB 1.508 30.253 28.738 0.010 0.000 1.391 454 Q HN 0.307 nan 8.270 nan 0.000 0.428 455 Q N -0.156 119.646 119.800 0.005 0.000 2.468 455 Q HA -0.320 4.025 4.340 0.009 0.000 0.256 455 Q C -1.057 174.946 176.000 0.004 0.000 0.984 455 Q CA 1.599 57.405 55.803 0.004 0.000 1.110 455 Q CB -1.742 27.001 28.738 0.007 0.000 1.527 455 Q HN 0.672 nan 8.270 nan 0.000 0.535 456 A N -0.103 122.717 122.820 0.000 0.000 2.686 456 A HA 0.516 4.841 4.320 0.009 0.000 0.221 456 A C 1.553 179.132 177.584 -0.007 0.000 2.249 456 A CA 1.067 53.102 52.037 -0.003 0.000 1.005 456 A CB 0.152 19.147 19.000 -0.009 0.000 1.391 456 A HN 0.675 nan 8.150 nan 0.000 0.536 457 S N -1.122 114.570 115.700 -0.012 0.000 2.456 457 S HA 0.203 4.678 4.470 0.009 0.000 0.282 457 S C -0.814 173.778 174.600 -0.014 0.000 1.057 457 S CA -0.143 58.050 58.200 -0.013 0.000 1.321 457 S CB 0.108 63.298 63.200 -0.016 0.000 1.117 457 S HN 0.640 nan 8.310 nan 0.000 0.584 458 N N 1.394 120.084 118.700 -0.017 0.000 2.324 458 N HA 0.513 5.259 4.740 0.009 0.000 0.285 458 N C -3.469 172.032 175.510 -0.015 0.000 1.076 458 N CA -1.070 51.970 53.050 -0.017 0.000 0.864 458 N CB 1.184 39.658 38.487 -0.021 0.000 1.632 458 N HN -0.125 nan 8.380 nan 0.000 0.478 459 P HA 0.353 nan 4.420 nan 0.000 0.291 459 P C -0.779 176.515 177.300 -0.011 0.000 1.340 459 P CA -0.114 62.980 63.100 -0.009 0.000 0.799 459 P CB 0.657 32.353 31.700 -0.007 0.000 0.917 460 D N 1.120 121.513 120.400 -0.012 0.000 2.880 460 D HA -0.171 4.474 4.640 0.009 0.000 0.198 460 D C 0.412 176.702 176.300 -0.016 0.000 1.059 460 D CA 1.393 55.386 54.000 -0.012 0.000 1.019 460 D CB -1.572 39.223 40.800 -0.008 0.000 1.112 460 D HN 0.416 nan 8.370 nan 0.000 0.424 461 D N 0.007 120.395 120.400 -0.019 0.000 2.347 461 D HA -0.002 4.644 4.640 0.009 0.000 0.213 461 D C 2.188 178.468 176.300 -0.033 0.000 0.985 461 D CA 0.769 54.756 54.000 -0.022 0.000 0.879 461 D CB -0.060 40.728 40.800 -0.020 0.000 0.919 461 D HN 0.410 nan 8.370 nan 0.000 0.526 462 V N 0.496 120.386 119.914 -0.041 0.000 2.358 462 V HA -0.198 3.927 4.120 0.009 0.000 0.246 462 V C 2.085 178.134 176.094 -0.075 0.000 1.047 462 V CA 1.082 63.341 62.300 -0.067 0.000 1.035 462 V CB -0.400 31.381 31.823 -0.071 0.000 0.658 462 V HN 0.093 nan 8.190 nan 0.000 0.452 463 L N 0.949 122.145 121.223 -0.046 0.000 1.951 463 L HA -0.206 4.139 4.340 0.009 0.000 0.222 463 L C 2.555 179.404 176.870 -0.035 0.000 1.078 463 L CA 2.843 57.662 54.840 -0.034 0.000 0.778 463 L CB -1.290 40.759 42.059 -0.018 0.000 0.893 463 L HN 0.332 nan 8.230 nan 0.000 0.436 464 K N -0.518 119.867 120.400 -0.026 0.000 2.074 464 K HA -0.263 4.062 4.320 0.009 0.000 0.209 464 K C 2.236 178.822 176.600 -0.024 0.000 1.048 464 K CA 1.942 58.218 56.287 -0.017 0.000 0.926 464 K CB -0.410 32.082 32.500 -0.012 0.000 0.713 464 K HN 0.530 nan 8.250 nan 0.000 0.444 465 Q N 0.356 120.131 119.800 -0.041 0.000 2.291 465 Q HA -0.055 4.290 4.340 0.009 0.000 0.205 465 Q C 1.749 177.707 176.000 -0.070 0.000 0.970 465 Q CA 1.276 57.048 55.803 -0.052 0.000 0.876 465 Q CB 0.090 28.788 28.738 -0.065 0.000 0.935 465 Q HN 0.102 nan 8.270 nan 0.000 0.455 466 R N -0.067 120.378 120.500 -0.091 0.000 2.100 466 R HA 0.079 4.424 4.340 0.009 0.000 0.220 466 R C 2.307 178.624 176.300 0.029 0.000 1.091 466 R CA 1.107 57.144 56.100 -0.106 0.000 0.986 466 R CB -0.873 29.301 30.300 -0.211 0.000 0.888 466 R HN 0.590 nan 8.270 nan 0.000 0.444 467 I N -1.406 119.177 120.570 0.021 0.000 2.208 467 I HA -0.137 4.038 4.170 0.009 0.000 0.245 467 I C 2.195 178.365 176.117 0.087 0.000 1.097 467 I CA 1.818 63.150 61.300 0.053 0.000 1.363 467 I CB -0.655 37.356 38.000 0.020 0.000 1.051 467 I HN -0.083 nan 8.210 nan 0.000 0.413 468 A N 1.008 123.855 122.820 0.044 0.000 1.883 468 A HA -0.203 4.122 4.320 0.009 0.000 0.217 468 A C 2.374 179.977 177.584 0.031 0.000 1.186 468 A CA 1.883 53.940 52.037 0.033 0.000 0.624 468 A CB -0.743 18.262 19.000 0.008 0.000 0.822 468 A HN 0.574 nan 8.150 nan 0.000 0.444 469 E N -1.304 118.911 120.200 0.026 0.000 2.017 469 E HA -0.214 4.142 4.350 0.009 0.000 0.193 469 E C 1.925 178.537 176.600 0.020 0.000 0.997 469 E CA 1.645 58.049 56.400 0.007 0.000 0.804 469 E CB -0.453 29.247 29.700 -0.000 0.000 0.757 469 E HN 0.732 nan 8.360 nan 0.000 0.448 470 Y N 1.616 121.916 120.300 -0.001 0.000 2.114 470 Y HA -0.236 4.319 4.550 0.008 0.000 0.282 470 Y C 2.447 178.337 175.900 -0.016 0.000 1.165 470 Y CA 1.952 60.083 58.100 0.051 0.000 1.148 470 Y CB -0.044 38.519 38.460 0.171 0.000 0.972 470 Y HN -0.041 nan 8.280 nan 0.000 0.504 471 R N -0.281 120.342 120.500 0.205 0.000 2.120 471 R HA -0.185 4.161 4.340 0.009 0.000 0.234 471 R C 2.184 178.477 176.300 -0.013 0.000 1.123 471 R CA 1.536 57.709 56.100 0.121 0.000 0.975 471 R CB -0.247 30.127 30.300 0.123 0.000 0.866 471 R HN 0.136 nan 8.270 nan 0.000 0.446 472 K N 0.880 121.241 120.400 -0.065 0.000 2.097 472 K HA -0.092 4.233 4.320 0.009 0.000 0.205 472 K C 1.653 178.127 176.600 -0.211 0.000 1.050 472 K CA 1.252 57.481 56.287 -0.097 0.000 0.938 472 K CB -0.027 32.422 32.500 -0.084 0.000 0.718 472 K HN 0.014 nan 8.250 nan 0.000 0.442 473 L N -1.054 119.886 121.223 -0.471 0.000 2.209 473 L HA 0.101 4.446 4.340 0.009 0.000 0.207 473 L C 1.165 177.463 176.870 -0.955 0.000 1.094 473 L CA 1.024 55.350 54.840 -0.857 0.000 0.790 473 L CB -0.034 41.115 42.059 -1.516 0.000 0.932 473 L HN 0.099 nan 8.230 nan 0.000 0.447 474 F N -1.839 117.917 119.950 -0.323 0.000 2.789 474 F HA 0.400 4.932 4.527 0.009 0.000 0.320 474 F C 1.622 177.334 175.800 -0.148 0.000 1.079 474 F CA -0.422 57.352 58.000 -0.376 0.000 1.205 474 F CB -0.656 37.847 39.000 -0.828 0.000 1.046 474 F HN -0.177 nan 8.300 nan 0.000 0.586 475 A N 1.639 124.504 122.820 0.076 0.000 2.810 475 A HA 0.379 4.704 4.320 0.009 0.000 0.247 475 A C 0.018 177.679 177.584 0.128 0.000 1.576 475 A CA 0.069 52.191 52.037 0.141 0.000 1.294 475 A CB -1.943 17.150 19.000 0.155 0.000 0.976 475 A HN 0.540 nan 8.150 nan 0.000 0.631 476 N N -1.859 116.920 118.700 0.132 0.000 2.972 476 N HA 0.582 5.327 4.740 0.009 0.000 0.262 476 N C -2.737 172.827 175.510 0.090 0.000 1.478 476 N CA -1.423 51.703 53.050 0.127 0.000 0.841 476 N CB 1.178 39.789 38.487 0.206 0.000 1.512 476 N HN -0.150 nan 8.380 nan 0.000 0.548 477 P HA 0.108 nan 4.420 nan 0.000 0.259 477 P C 0.281 177.504 177.300 -0.129 0.000 1.233 477 P CA 0.551 63.578 63.100 -0.122 0.000 0.827 477 P CB 0.165 31.720 31.700 -0.242 0.000 1.154 478 Y N -1.902 118.491 120.300 0.155 0.000 2.293 478 Y HA -0.109 4.446 4.550 0.009 0.000 0.291 478 Y C 2.615 178.611 175.900 0.160 0.000 1.137 478 Y CA 0.720 58.898 58.100 0.129 0.000 1.202 478 Y CB -0.868 37.650 38.460 0.097 0.000 0.990 478 Y HN -0.015 nan 8.280 nan 0.000 0.537 479 W N 0.806 122.209 121.300 0.173 0.000 2.354 479 W HA -0.217 4.448 4.660 0.008 0.000 0.315 479 W C 2.553 179.126 176.519 0.090 0.000 1.206 479 W CA 2.378 59.809 57.345 0.144 0.000 1.290 479 W CB -0.542 29.034 29.460 0.193 0.000 1.152 479 W HN -0.024 nan 8.180 nan 0.000 0.489 480 A N 0.642 123.705 122.820 0.404 0.000 1.883 480 A HA -0.149 4.176 4.320 0.009 0.000 0.217 480 A C 2.061 179.654 177.584 0.016 0.000 1.186 480 A CA 2.769 54.935 52.037 0.214 0.000 0.624 480 A CB -1.628 17.509 19.000 0.229 0.000 0.822 480 A HN 0.443 nan 8.150 nan 0.000 0.444 481 A N -0.305 122.537 122.820 0.037 0.000 1.972 481 A HA -0.174 4.151 4.320 0.009 0.000 0.219 481 A C 1.859 179.423 177.584 -0.033 0.000 1.169 481 A CA 1.628 53.669 52.037 0.007 0.000 0.635 481 A CB -0.518 18.510 19.000 0.046 0.000 0.810 481 A HN 0.674 nan 8.150 nan 0.000 0.446 482 E N -0.380 119.777 120.200 -0.072 0.000 2.274 482 E HA -0.101 4.255 4.350 0.009 0.000 0.194 482 E C 0.909 177.376 176.600 -0.220 0.000 0.996 482 E CA 0.724 57.043 56.400 -0.134 0.000 0.840 482 E CB 0.034 29.631 29.700 -0.171 0.000 0.772 482 E HN 0.323 nan 8.360 nan 0.000 0.491 483 K N -0.383 119.836 120.400 -0.301 0.000 2.387 483 K HA 0.123 4.448 4.320 0.009 0.000 0.198 483 K C 1.033 177.541 176.600 -0.153 0.000 1.022 483 K CA 0.550 56.657 56.287 -0.300 0.000 1.128 483 K CB 0.776 32.992 32.500 -0.474 0.000 0.853 483 K HN 0.235 nan 8.250 nan 0.000 0.523 484 G N 1.594 110.329 108.800 -0.107 0.000 2.168 484 G HA2 -0.302 3.664 3.960 0.009 0.000 0.263 484 G HA3 -0.302 3.664 3.960 0.009 0.000 0.263 484 G C 0.894 175.762 174.900 -0.052 0.000 0.977 484 G CA 0.561 45.620 45.100 -0.069 0.000 0.659 484 G HN 0.352 nan 8.290 nan 0.000 0.533 485 L N -0.380 120.821 121.223 -0.037 0.000 2.217 485 L HA 0.207 4.553 4.340 0.009 0.000 0.211 485 L C 1.577 178.439 176.870 -0.013 0.000 1.107 485 L CA 1.377 56.218 54.840 0.001 0.000 0.783 485 L CB -0.271 41.828 42.059 0.065 0.000 0.919 485 L HN 0.513 nan 8.230 nan 0.000 0.442 486 V N -3.537 116.360 119.914 -0.028 0.000 2.540 486 V HA 0.299 4.424 4.120 0.009 0.000 0.302 486 V C 0.451 176.479 176.094 -0.109 0.000 1.035 486 V CA -0.725 61.534 62.300 -0.067 0.000 0.873 486 V CB 1.993 33.802 31.823 -0.024 0.000 0.992 486 V HN 0.018 nan 8.190 nan 0.000 0.428 487 D N 2.690 122.957 120.400 -0.222 0.000 2.178 487 D HA 0.035 4.680 4.640 0.009 0.000 0.202 487 D C 0.216 176.442 176.300 -0.124 0.000 0.974 487 D CA 1.897 55.764 54.000 -0.222 0.000 0.841 487 D CB 0.429 40.998 40.800 -0.386 0.000 0.953 487 D HN 0.854 nan 8.370 nan 0.000 0.478 488 D N -1.631 118.713 120.400 -0.093 0.000 2.694 488 D HA 0.191 4.836 4.640 0.009 0.000 0.260 488 D C -1.596 174.799 176.300 0.160 0.000 1.250 488 D CA -0.557 53.501 54.000 0.096 0.000 0.763 488 D CB 1.922 42.863 40.800 0.235 0.000 1.311 488 D HN -0.340 nan 8.370 nan 0.000 0.420 489 V N 2.060 122.062 119.914 0.146 0.000 2.459 489 V HA 0.708 4.833 4.120 0.009 0.000 0.295 489 V C -0.246 175.939 176.094 0.152 0.000 1.029 489 V CA -0.614 61.756 62.300 0.116 0.000 0.874 489 V CB 1.415 33.231 31.823 -0.012 0.000 0.985 489 V HN 0.546 nan 8.190 nan 0.000 0.438 490 I N 2.671 123.333 120.570 0.153 0.000 3.074 490 I HA 0.507 4.682 4.170 0.009 0.000 0.310 490 I C -0.097 175.994 176.117 -0.043 0.000 1.153 490 I CA -0.679 60.665 61.300 0.072 0.000 0.993 490 I CB 2.506 40.541 38.000 0.059 0.000 1.237 490 I HN 0.711 nan 8.210 nan 0.000 0.443 491 E N 5.763 125.899 120.200 -0.106 0.000 2.344 491 E HA 0.133 4.488 4.350 0.009 0.000 0.270 491 E C -1.969 174.374 176.600 -0.427 0.000 1.021 491 E CA -1.205 55.064 56.400 -0.218 0.000 0.887 491 E CB 0.277 29.888 29.700 -0.148 0.000 0.997 491 E HN 0.399 nan 8.360 nan 0.000 0.429 492 P HA -0.276 nan 4.420 nan 0.000 0.217 492 P C 1.166 178.066 177.300 -0.668 0.000 1.151 492 P CA 1.710 63.941 63.100 -1.450 0.000 0.849 492 P CB 0.094 30.659 31.700 -1.890 0.000 0.787 493 K N -1.018 119.136 120.400 -0.410 0.000 2.280 493 K HA -0.126 4.199 4.320 0.009 0.000 0.202 493 K C 0.967 177.486 176.600 -0.135 0.000 1.047 493 K CA 1.560 57.717 56.287 -0.216 0.000 0.942 493 K CB -0.577 31.828 32.500 -0.158 0.000 0.739 493 K HN 0.074 nan 8.250 nan 0.000 0.457 494 D N 0.929 121.243 120.400 -0.143 0.000 2.339 494 D HA 0.005 4.650 4.640 0.009 0.000 0.217 494 D C 0.940 177.205 176.300 -0.058 0.000 1.050 494 D CA 0.476 54.424 54.000 -0.086 0.000 0.856 494 D CB 0.300 41.050 40.800 -0.083 0.000 0.922 494 D HN 0.238 nan 8.370 nan 0.000 0.518 495 T N 0.611 115.157 114.554 -0.013 0.000 2.737 495 T HA -0.230 4.125 4.350 0.009 0.000 0.269 495 T C 1.924 176.638 174.700 0.024 0.000 1.040 495 T CA 1.082 63.227 62.100 0.074 0.000 1.142 495 T CB 0.124 69.158 68.868 0.277 0.000 0.861 495 T HN 0.228 nan 8.240 nan 0.000 0.456 496 R N 0.684 121.197 120.500 0.023 0.000 2.073 496 R HA 0.009 4.354 4.340 0.009 0.000 0.229 496 R C 2.614 178.914 176.300 0.000 0.000 1.120 496 R CA 0.988 57.102 56.100 0.023 0.000 0.967 496 R CB -0.055 30.264 30.300 0.032 0.000 0.862 496 R HN 0.306 nan 8.270 nan 0.000 0.436 497 R N 0.155 120.643 120.500 -0.018 0.000 2.103 497 R HA -0.163 4.183 4.340 0.009 0.000 0.234 497 R C 2.399 178.667 176.300 -0.053 0.000 1.132 497 R CA 2.221 58.305 56.100 -0.027 0.000 0.925 497 R CB -0.824 29.454 30.300 -0.037 0.000 0.842 497 R HN 0.311 nan 8.270 nan 0.000 0.430 498 V N -0.197 119.644 119.914 -0.122 0.000 2.469 498 V HA -0.184 3.941 4.120 0.009 0.000 0.251 498 V C 2.045 178.032 176.094 -0.178 0.000 1.064 498 V CA 1.781 63.940 62.300 -0.235 0.000 1.066 498 V CB -0.679 30.805 31.823 -0.565 0.000 0.667 498 V HN 0.338 nan 8.190 nan 0.000 0.461 499 I N 0.110 120.618 120.570 -0.103 0.000 2.406 499 I HA -0.075 4.100 4.170 0.009 0.000 0.249 499 I C 2.376 178.511 176.117 0.030 0.000 1.122 499 I CA 1.767 63.057 61.300 -0.015 0.000 1.431 499 I CB -0.169 37.843 38.000 0.020 0.000 1.087 499 I HN 0.281 nan 8.210 nan 0.000 0.424 500 V N 2.029 121.959 119.914 0.026 0.000 2.295 500 V HA -0.229 3.896 4.120 0.009 0.000 0.246 500 V C 2.969 179.091 176.094 0.047 0.000 1.049 500 V CA 1.792 64.121 62.300 0.049 0.000 1.024 500 V CB -1.369 30.482 31.823 0.046 0.000 0.648 500 V HN 0.523 nan 8.190 nan 0.000 0.447 501 A N 0.534 123.372 122.820 0.029 0.000 1.908 501 A HA -0.115 4.210 4.320 0.009 0.000 0.218 501 A C 2.414 180.033 177.584 0.058 0.000 1.181 501 A CA 2.060 54.119 52.037 0.038 0.000 0.627 501 A CB -1.271 17.744 19.000 0.027 0.000 0.818 501 A HN 0.537 nan 8.150 nan 0.000 0.445 502 G N -0.214 108.627 108.800 0.068 0.000 2.421 502 G HA2 -0.165 3.800 3.960 0.009 0.000 0.216 502 G HA3 -0.165 3.800 3.960 0.009 0.000 0.216 502 G C 1.545 176.500 174.900 0.091 0.000 1.171 502 G CA 1.028 46.191 45.100 0.107 0.000 0.775 502 G HN 0.432 nan 8.290 nan 0.000 0.543 503 L N -0.004 121.271 121.223 0.086 0.000 2.093 503 L HA -0.027 4.318 4.340 0.009 0.000 0.208 503 L C 2.769 179.685 176.870 0.076 0.000 1.085 503 L CA 1.165 56.057 54.840 0.087 0.000 0.755 503 L CB -0.362 41.755 42.059 0.098 0.000 0.904 503 L HN 0.319 nan 8.230 nan 0.000 0.435 504 E N 0.283 120.525 120.200 0.069 0.000 2.072 504 E HA -0.262 4.093 4.350 0.009 0.000 0.191 504 E C 2.260 178.890 176.600 0.049 0.000 0.985 504 E CA 1.177 57.611 56.400 0.058 0.000 0.801 504 E CB -0.007 29.723 29.700 0.051 0.000 0.750 504 E HN 0.321 nan 8.360 nan 0.000 0.452 505 M N 0.715 120.346 119.600 0.051 0.000 2.175 505 M HA -0.131 4.354 4.480 0.009 0.000 0.264 505 M C 1.792 178.117 176.300 0.042 0.000 1.063 505 M CA 1.349 56.676 55.300 0.045 0.000 1.119 505 M CB -0.273 32.358 32.600 0.051 0.000 1.377 505 M HN 0.134 nan 8.290 nan 0.000 0.415 506 L N 0.637 121.890 121.223 0.050 0.000 2.492 506 L HA -0.112 4.233 4.340 0.009 0.000 0.223 506 L C 2.288 179.181 176.870 0.039 0.000 1.132 506 L CA 0.428 55.294 54.840 0.044 0.000 0.850 506 L CB -0.596 41.496 42.059 0.055 0.000 0.966 506 L HN 0.348 nan 8.230 nan 0.000 0.454 507 K N 0.467 120.894 120.400 0.045 0.000 2.077 507 K HA -0.228 4.098 4.320 0.009 0.000 0.213 507 K C 1.434 178.051 176.600 0.029 0.000 1.051 507 K CA 2.137 58.450 56.287 0.044 0.000 0.929 507 K CB -1.058 31.468 32.500 0.044 0.000 0.715 507 K HN 0.313 nan 8.250 nan 0.000 0.451 508 T N -0.819 113.747 114.554 0.021 0.000 3.278 508 T HA 0.127 4.482 4.350 0.009 0.000 0.251 508 T C 0.269 174.967 174.700 -0.003 0.000 1.039 508 T CA -0.601 61.506 62.100 0.011 0.000 0.935 508 T CB -0.002 68.874 68.868 0.012 0.000 1.034 508 T HN 0.271 nan 8.240 nan 0.000 0.575 509 K N 1.626 122.022 120.400 -0.007 0.000 2.448 509 K HA 0.190 4.515 4.320 0.009 0.000 0.278 509 K C -0.452 176.105 176.600 -0.071 0.000 1.009 509 K CA -0.215 56.054 56.287 -0.030 0.000 0.995 509 K CB 0.359 32.847 32.500 -0.019 0.000 0.917 509 K HN 0.063 nan 8.250 nan 0.000 0.481 510 R N 2.724 123.152 120.500 -0.120 0.000 2.531 510 R HA 0.233 4.579 4.340 0.009 0.000 0.293 510 R C -1.525 174.524 176.300 -0.419 0.000 1.124 510 R CA -0.340 55.610 56.100 -0.249 0.000 0.945 510 R CB 1.367 31.557 30.300 -0.183 0.000 1.195 510 R HN 0.761 nan 8.270 nan 0.000 0.433 511 E N 1.687 121.572 120.200 -0.525 0.000 2.316 511 E HA 0.517 4.872 4.350 0.009 0.000 0.258 511 E C -1.074 175.023 176.600 -0.837 0.000 0.952 511 E CA -0.853 55.241 56.400 -0.510 0.000 0.818 511 E CB 1.711 31.278 29.700 -0.221 0.000 1.260 511 E HN 0.333 nan 8.360 nan 0.000 0.416 512 Y N -0.305 119.954 120.300 -0.068 0.000 2.553 512 Y HA 0.455 4.981 4.550 -0.040 0.000 0.347 512 Y C 0.068 175.883 175.900 -0.140 0.000 1.019 512 Y CA -1.050 56.990 58.100 -0.099 0.000 1.032 512 Y CB 1.358 39.745 38.460 -0.121 0.000 1.284 512 Y HN 0.286 nan 8.280 nan 0.000 0.466 513 R N 0.067 120.593 120.500 0.042 0.000 3.006 513 R HA 0.482 4.828 4.340 0.009 0.000 0.235 513 R C -1.520 174.703 176.300 -0.129 0.000 1.362 513 R CA -1.351 54.731 56.100 -0.029 0.000 1.067 513 R CB 0.490 30.822 30.300 0.052 0.000 1.396 513 R HN 0.655 nan 8.270 nan 0.000 0.504 514 Y N 1.304 121.624 120.300 0.033 0.000 2.320 514 Y HA 0.287 4.861 4.550 0.040 0.000 0.324 514 Y C -1.365 174.543 175.900 0.013 0.000 1.190 514 Y CA -1.746 56.365 58.100 0.018 0.000 1.215 514 Y CB 0.328 38.792 38.460 0.006 0.000 1.221 514 Y HN 0.308 nan 8.280 nan 0.000 0.486 515 P HA 0.115 nan 4.420 nan 0.000 0.268 515 P C -1.337 176.004 177.300 0.069 0.000 1.204 515 P CA -0.209 62.936 63.100 0.076 0.000 0.768 515 P CB 0.686 32.414 31.700 0.047 0.000 0.842 516 K N 0.464 120.886 120.400 0.037 0.000 2.598 516 K HA 0.285 4.610 4.320 0.009 0.000 0.271 516 K C 0.110 176.687 176.600 -0.039 0.000 0.947 516 K CA -1.075 55.208 56.287 -0.007 0.000 0.854 516 K CB 1.190 33.699 32.500 0.015 0.000 1.401 516 K HN -0.068 nan 8.250 nan 0.000 0.415 517 K N 0.332 120.650 120.400 -0.136 0.000 2.209 517 K HA -0.112 4.213 4.320 0.009 0.000 0.204 517 K C -0.157 176.399 176.600 -0.073 0.000 1.048 517 K CA 1.946 58.147 56.287 -0.144 0.000 0.940 517 K CB -0.476 31.870 32.500 -0.257 0.000 0.729 517 K HN 0.845 nan 8.250 nan 0.000 0.451 518 H N -4.998 114.097 119.070 0.041 0.000 2.891 518 H HA 0.300 4.861 4.556 0.009 0.000 0.250 518 H C -0.269 175.104 175.328 0.076 0.000 1.407 518 H CA -0.725 55.354 56.048 0.053 0.000 1.255 518 H CB -0.073 29.708 29.762 0.032 0.000 1.811 518 H HN 0.010 nan 8.280 nan 0.000 0.444 519 G N -1.023 107.981 108.800 0.339 0.000 2.510 519 G HA2 0.288 4.253 3.960 0.009 0.000 0.280 519 G HA3 0.288 4.253 3.960 0.009 0.000 0.280 519 G C -0.509 174.576 174.900 0.307 0.000 1.386 519 G CA -0.433 44.864 45.100 0.328 0.000 1.047 519 G HN 0.943 nan 8.290 nan 0.000 0.527 520 N N -0.750 118.082 118.700 0.221 0.000 2.646 520 N HA 0.129 4.875 4.740 0.009 0.000 0.303 520 N C -0.017 175.458 175.510 -0.058 0.000 1.921 520 N CA -0.473 52.628 53.050 0.085 0.000 0.872 520 N CB 0.407 38.953 38.487 0.098 0.000 1.327 520 N HN 0.419 nan 8.380 nan 0.000 0.492 521 I N 1.487 121.830 120.570 -0.379 0.000 2.993 521 I HA 0.011 4.186 4.170 0.009 0.000 0.301 521 I C -1.983 173.947 176.117 -0.311 0.000 1.229 521 I CA -0.922 59.931 61.300 -0.744 0.000 1.435 521 I CB 0.735 38.040 38.000 -1.158 0.000 1.328 521 I HN 0.231 nan 8.210 nan 0.000 0.584 522 P HA 0.182 nan 4.420 nan 0.000 0.268 522 P C -0.894 176.298 177.300 -0.180 0.000 1.204 522 P CA 0.245 63.261 63.100 -0.140 0.000 0.768 522 P CB 0.546 32.191 31.700 -0.093 0.000 0.842 523 L N 0.000 121.124 121.223 -0.165 0.000 2.949 523 L HA 0.000 4.345 4.340 0.009 0.000 0.249 523 L CA 0.000 54.740 54.840 -0.166 0.000 0.813 523 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502