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_C 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 -0.017 0.000 0.988 6 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 6 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 7 P HA 0.280 nan 4.420 nan 0.000 0.221 7 P C -1.772 175.519 177.300 -0.014 0.000 1.152 7 P CA 0.092 63.184 63.100 -0.013 0.000 0.851 7 P CB -0.612 31.081 31.700 -0.011 0.000 0.833 8 P HA 0.070 nan 4.420 nan 0.000 0.271 8 P C 1.121 178.411 177.300 -0.016 0.000 1.216 8 P CA -0.004 63.087 63.100 -0.014 0.000 0.771 8 P CB 2.116 33.809 31.700 -0.013 0.000 0.864 9 V N 2.790 122.694 119.914 -0.015 0.000 2.446 9 V HA -0.117 4.002 4.120 -0.001 0.000 0.244 9 V C 2.402 178.486 176.094 -0.018 0.000 1.039 9 V CA 1.398 63.688 62.300 -0.017 0.000 1.045 9 V CB -0.842 30.972 31.823 -0.015 0.000 0.681 9 V HN 0.543 nan 8.190 nan 0.000 0.459 10 E N 0.617 120.808 120.200 -0.015 0.000 2.267 10 E HA -0.281 4.069 4.350 -0.001 0.000 0.197 10 E C 2.052 178.642 176.600 -0.016 0.000 0.998 10 E CA 1.195 57.587 56.400 -0.014 0.000 0.830 10 E CB -0.075 29.618 29.700 -0.011 0.000 0.751 10 E HN 0.450 nan 8.360 nan 0.000 0.491 11 K N 1.147 121.536 120.400 -0.017 0.000 2.186 11 K HA 0.011 4.331 4.320 -0.001 0.000 0.202 11 K C 2.040 178.625 176.600 -0.025 0.000 1.052 11 K CA 0.407 56.683 56.287 -0.019 0.000 0.965 11 K CB -0.095 32.394 32.500 -0.017 0.000 0.746 11 K HN 0.033 nan 8.250 nan 0.000 0.457 12 L N 0.794 122.001 121.223 -0.028 0.000 2.056 12 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 12 L C 2.159 179.005 176.870 -0.040 0.000 1.078 12 L CA 1.048 55.866 54.840 -0.038 0.000 0.749 12 L CB -0.701 41.335 42.059 -0.038 0.000 0.901 12 L HN 0.253 nan 8.230 nan 0.000 0.433 13 I N -2.134 118.417 120.570 -0.032 0.000 2.454 13 I HA -0.199 3.970 4.170 -0.001 0.000 0.254 13 I C 2.065 178.164 176.117 -0.029 0.000 1.156 13 I CA 1.422 62.704 61.300 -0.030 0.000 1.433 13 I CB -0.695 37.292 38.000 -0.021 0.000 1.082 13 I HN 0.192 nan 8.210 nan 0.000 0.432 14 E N 1.276 121.461 120.200 -0.026 0.000 2.072 14 E HA -0.177 4.172 4.350 -0.001 0.000 0.190 14 E C 2.093 178.675 176.600 -0.030 0.000 0.982 14 E CA 1.444 57.831 56.400 -0.023 0.000 0.803 14 E CB -0.246 29.444 29.700 -0.018 0.000 0.755 14 E HN 0.657 nan 8.360 nan 0.000 0.453 15 E N 0.751 120.928 120.200 -0.037 0.000 2.153 15 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 15 E C 2.079 178.640 176.600 -0.065 0.000 0.988 15 E CA 0.471 56.843 56.400 -0.046 0.000 0.811 15 E CB -0.035 29.634 29.700 -0.051 0.000 0.746 15 E HN 0.090 nan 8.360 nan 0.000 0.466 16 L N 1.379 122.560 121.223 -0.070 0.000 2.083 16 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 16 L C 2.016 178.852 176.870 -0.058 0.000 1.083 16 L CA 1.687 56.478 54.840 -0.081 0.000 0.752 16 L CB -0.148 41.873 42.059 -0.064 0.000 0.899 16 L HN -0.105 nan 8.230 nan 0.000 0.433 17 R N -0.923 119.548 120.500 -0.048 0.000 2.092 17 R HA -0.132 4.208 4.340 -0.001 0.000 0.231 17 R C 2.208 178.467 176.300 -0.067 0.000 1.119 17 R CA 1.692 57.761 56.100 -0.052 0.000 0.970 17 R CB -0.342 29.940 30.300 -0.029 0.000 0.864 17 R HN 0.587 nan 8.270 nan 0.000 0.440 18 Q N 0.237 120.009 119.800 -0.048 0.000 2.046 18 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 18 Q C 2.008 177.984 176.000 -0.039 0.000 0.975 18 Q CA 1.060 56.842 55.803 -0.035 0.000 0.836 18 Q CB -0.137 28.589 28.738 -0.019 0.000 0.896 18 Q HN 0.148 nan 8.270 nan 0.000 0.428 19 L N 1.317 122.513 121.223 -0.044 0.000 2.017 19 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 19 L C 2.153 179.006 176.870 -0.027 0.000 1.073 19 L CA 1.813 56.641 54.840 -0.020 0.000 0.745 19 L CB -0.574 41.404 42.059 -0.133 0.000 0.894 19 L HN 0.089 nan 8.230 nan 0.000 0.432 20 K N -0.734 119.600 120.400 -0.111 0.000 2.147 20 K HA -0.219 4.101 4.320 -0.001 0.000 0.205 20 K C 2.062 178.160 176.600 -0.837 0.000 1.049 20 K CA 1.267 57.271 56.287 -0.471 0.000 0.936 20 K CB -0.093 32.117 32.500 -0.482 0.000 0.722 20 K HN 0.383 nan 8.250 nan 0.000 0.446 21 E N 1.393 121.332 120.200 -0.436 0.000 2.110 21 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 21 E C 2.003 178.546 176.600 -0.094 0.000 0.988 21 E CA 1.140 57.389 56.400 -0.252 0.000 0.804 21 E CB 0.166 29.821 29.700 -0.076 0.000 0.745 21 E HN 0.146 nan 8.360 nan 0.000 0.458 22 K N -0.028 120.350 120.400 -0.037 0.000 2.103 22 K HA -0.052 4.267 4.320 -0.001 0.000 0.204 22 K C 1.979 178.673 176.600 0.157 0.000 1.052 22 K CA 0.952 57.292 56.287 0.090 0.000 0.945 22 K CB -0.082 32.508 32.500 0.149 0.000 0.722 22 K HN 0.118 nan 8.250 nan 0.000 0.443 23 A N 0.422 123.308 122.820 0.109 0.000 1.969 23 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 23 A C 1.836 179.545 177.584 0.208 0.000 1.169 23 A CA 0.909 53.056 52.037 0.183 0.000 0.635 23 A CB -0.777 18.182 19.000 -0.069 0.000 0.810 23 A HN 0.480 nan 8.150 nan 0.000 0.445 24 Y N -0.182 120.140 120.300 0.037 0.000 2.352 24 Y HA -0.123 4.426 4.550 -0.001 0.000 0.292 24 Y C 2.009 177.936 175.900 0.044 0.000 1.136 24 Y CA 0.642 58.751 58.100 0.016 0.000 1.227 24 Y CB 0.080 38.543 38.460 0.004 0.000 0.991 24 Y HN 0.141 nan 8.280 nan 0.000 0.545 25 K N 0.270 120.807 120.400 0.228 0.000 2.504 25 K HA -0.006 4.313 4.320 -0.001 0.000 0.195 25 K C 1.383 178.076 176.600 0.155 0.000 1.036 25 K CA 0.791 57.179 56.287 0.168 0.000 0.984 25 K CB -0.734 31.857 32.500 0.151 0.000 0.788 25 K HN 0.424 nan 8.250 nan 0.000 0.488 26 G N 1.821 110.725 108.800 0.173 0.000 2.379 26 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.297 26 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.297 26 G C 0.520 175.503 174.900 0.139 0.000 1.004 26 G CA 0.726 45.907 45.100 0.135 0.000 0.921 26 G HN 0.568 nan 8.290 nan 0.000 0.511 27 G N -1.382 107.585 108.800 0.279 0.000 2.505 27 G HA2 0.498 4.457 3.960 -0.001 0.000 0.191 27 G HA3 0.498 4.457 3.960 -0.001 0.000 0.191 27 G C 1.265 176.299 174.900 0.223 0.000 0.542 27 G CA 1.089 46.426 45.100 0.395 0.000 0.917 27 G HN 2.755 nan 8.290 nan 0.000 0.336 28 G N 1.571 110.480 108.800 0.182 0.000 2.565 28 G HA2 0.221 4.180 3.960 -0.001 0.000 0.229 28 G HA3 0.221 4.180 3.960 -0.001 0.000 0.229 28 G C 0.262 175.236 174.900 0.122 0.000 1.242 28 G CA 0.603 45.785 45.100 0.137 0.000 1.055 28 G HN 1.030 nan 8.290 nan 0.000 0.604 29 D N 0.011 120.478 120.400 0.111 0.000 2.403 29 D HA -0.044 4.595 4.640 -0.001 0.000 0.227 29 D C 1.618 177.979 176.300 0.101 0.000 0.995 29 D CA 1.240 55.301 54.000 0.102 0.000 0.928 29 D CB 0.331 41.183 40.800 0.087 0.000 0.887 29 D HN 0.747 nan 8.370 nan 0.000 0.529 30 E N -0.770 119.489 120.200 0.099 0.000 2.065 30 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 30 E C 1.848 178.537 176.600 0.149 0.000 0.960 30 E CA -0.009 56.443 56.400 0.087 0.000 0.824 30 E CB 0.272 29.999 29.700 0.046 0.000 0.793 30 E HN -0.063 nan 8.360 nan 0.000 0.459 31 R N 1.596 122.192 120.500 0.160 0.000 2.088 31 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 31 R C 2.511 178.968 176.300 0.262 0.000 1.136 31 R CA 1.834 58.089 56.100 0.259 0.000 0.926 31 R CB -1.034 29.378 30.300 0.186 0.000 0.837 31 R HN 0.455 nan 8.270 nan 0.000 0.429 32 I N -0.688 119.973 120.570 0.152 0.000 2.226 32 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 32 I C 1.498 177.658 176.117 0.071 0.000 1.100 32 I CA 1.709 63.059 61.300 0.083 0.000 1.374 32 I CB -1.156 36.882 38.000 0.063 0.000 1.057 32 I HN 0.080 nan 8.210 nan 0.000 0.413 33 Q N 1.108 120.977 119.800 0.115 0.000 2.248 33 Q HA -0.153 4.186 4.340 -0.001 0.000 0.208 33 Q C 0.933 177.028 176.000 0.158 0.000 0.984 33 Q CA 1.106 56.980 55.803 0.117 0.000 0.875 33 Q CB -0.844 27.968 28.738 0.124 0.000 0.910 33 Q HN 0.654 nan 8.270 nan 0.000 0.433 34 F N 1.427 121.389 119.950 0.020 0.000 2.669 34 F HA 0.146 4.672 4.527 -0.001 0.000 0.353 34 F C 0.897 176.690 175.800 -0.011 0.000 1.192 34 F CA -0.019 57.994 58.000 0.023 0.000 1.317 34 F CB -0.472 38.553 39.000 0.040 0.000 1.652 34 F HN 0.135 nan 8.300 nan 0.000 0.608 35 Q N -0.059 119.637 119.800 -0.173 0.000 2.534 35 Q HA 0.074 4.413 4.340 -0.001 0.000 0.252 35 Q C 0.418 176.189 176.000 -0.382 0.000 0.850 35 Q CA 0.011 55.610 55.803 -0.339 0.000 0.974 35 Q CB -0.196 28.308 28.738 -0.390 0.000 1.205 35 Q HN 0.392 nan 8.270 nan 0.000 0.593 36 H N 0.495 119.518 119.070 -0.078 0.000 2.524 36 H HA 0.416 4.972 4.556 -0.001 0.000 0.280 36 H C -0.154 175.139 175.328 -0.059 0.000 1.018 36 H CA 0.210 56.221 56.048 -0.062 0.000 1.165 36 H CB 1.028 30.774 29.762 -0.028 0.000 1.411 36 H HN 0.184 nan 8.280 nan 0.000 0.569 37 S N -0.153 115.544 115.700 -0.006 0.000 2.690 37 S HA 0.014 4.484 4.470 -0.001 0.000 0.227 37 S C 1.010 175.576 174.600 -0.056 0.000 0.750 37 S CA -0.402 57.798 58.200 0.001 0.000 1.015 37 S CB 0.274 63.511 63.200 0.063 0.000 1.556 37 S HN 0.409 nan 8.310 nan 0.000 0.487 38 K N 0.477 120.723 120.400 -0.256 0.000 2.373 38 K HA 0.704 5.023 4.320 -0.001 0.000 0.200 38 K C 1.315 177.763 176.600 -0.254 0.000 1.054 38 K CA 0.896 56.900 56.287 -0.471 0.000 1.065 38 K CB 0.541 32.018 32.500 -1.706 0.000 0.886 38 K HN 0.259 nan 8.250 nan 0.000 0.546 39 G N 0.478 109.172 108.800 -0.177 0.000 2.792 39 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.201 39 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.201 39 G C -0.588 174.207 174.900 -0.175 0.000 1.322 39 G CA -0.155 44.869 45.100 -0.126 0.000 0.910 39 G HN 0.226 nan 8.290 nan 0.000 0.535 40 K N 0.627 120.895 120.400 -0.220 0.000 2.139 40 K HA 0.803 5.122 4.320 -0.001 0.000 0.243 40 K C -0.208 176.268 176.600 -0.207 0.000 0.983 40 K CA -0.755 55.406 56.287 -0.210 0.000 0.890 40 K CB 1.995 34.365 32.500 -0.216 0.000 1.090 40 K HN 0.272 nan 8.250 nan 0.000 0.445 41 L N 0.724 121.847 121.223 -0.167 0.000 2.400 41 L HA 0.319 4.658 4.340 -0.001 0.000 0.264 41 L C 0.820 177.605 176.870 -0.143 0.000 1.061 41 L CA -0.830 53.911 54.840 -0.164 0.000 0.799 41 L CB 1.506 43.496 42.059 -0.115 0.000 1.240 41 L HN 0.812 nan 8.230 nan 0.000 0.461 42 T N -2.154 112.315 114.554 -0.143 0.000 2.816 42 T HA 0.332 4.682 4.350 -0.001 0.000 0.282 42 T C 1.100 175.768 174.700 -0.054 0.000 0.993 42 T CA -0.115 61.935 62.100 -0.083 0.000 0.994 42 T CB 1.411 70.232 68.868 -0.080 0.000 1.025 42 T HN 0.645 nan 8.240 nan 0.000 0.529 43 A N 1.184 123.993 122.820 -0.019 0.000 1.892 43 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 43 A C 2.573 180.143 177.584 -0.024 0.000 1.188 43 A CA 1.541 53.575 52.037 -0.006 0.000 0.631 43 A CB -0.797 18.213 19.000 0.018 0.000 0.822 43 A HN 0.904 nan 8.150 nan 0.000 0.447 44 R N -0.524 119.952 120.500 -0.040 0.000 2.092 44 R HA -0.102 4.237 4.340 -0.001 0.000 0.231 44 R C 2.100 178.365 176.300 -0.058 0.000 1.119 44 R CA 1.462 57.524 56.100 -0.063 0.000 0.970 44 R CB -0.295 29.945 30.300 -0.100 0.000 0.864 44 R HN 0.703 nan 8.270 nan 0.000 0.440 45 E N 0.268 120.433 120.200 -0.058 0.000 2.106 45 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 45 E C 2.061 178.636 176.600 -0.041 0.000 0.984 45 E CA 0.908 57.282 56.400 -0.044 0.000 0.806 45 E CB 0.007 29.667 29.700 -0.067 0.000 0.750 45 E HN 0.274 nan 8.360 nan 0.000 0.458 46 R N 0.502 120.972 120.500 -0.050 0.000 2.075 46 R HA -0.066 4.273 4.340 -0.001 0.000 0.232 46 R C 2.413 178.687 176.300 -0.042 0.000 1.126 46 R CA 0.914 56.980 56.100 -0.056 0.000 0.963 46 R CB -0.243 30.021 30.300 -0.060 0.000 0.858 46 R HN 0.161 nan 8.270 nan 0.000 0.435 47 L N 0.020 121.239 121.223 -0.006 0.000 2.141 47 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 47 L C 2.579 179.492 176.870 0.072 0.000 1.094 47 L CA 0.945 55.833 54.840 0.080 0.000 0.763 47 L CB -0.496 41.596 42.059 0.055 0.000 0.908 47 L HN 0.267 nan 8.230 nan 0.000 0.437 48 A N 0.109 122.921 122.820 -0.014 0.000 1.930 48 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 48 A C 2.223 179.781 177.584 -0.043 0.000 1.175 48 A CA 1.242 53.256 52.037 -0.038 0.000 0.627 48 A CB -0.512 18.464 19.000 -0.040 0.000 0.815 48 A HN 0.350 nan 8.150 nan 0.000 0.443 49 L N -1.142 120.048 121.223 -0.054 0.000 2.109 49 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 49 L C 2.461 179.252 176.870 -0.133 0.000 1.086 49 L CA 0.834 55.624 54.840 -0.082 0.000 0.760 49 L CB -0.338 41.673 42.059 -0.081 0.000 0.910 49 L HN 0.462 nan 8.230 nan 0.000 0.437 50 L N -1.035 120.084 121.223 -0.173 0.000 2.156 50 L HA 0.053 4.392 4.340 -0.001 0.000 0.208 50 L C 0.312 176.871 176.870 -0.518 0.000 1.095 50 L CA 1.310 55.931 54.840 -0.365 0.000 0.770 50 L CB -0.071 41.700 42.059 -0.480 0.000 0.914 50 L HN -0.164 nan 8.230 nan 0.000 0.439 51 F N -0.285 119.528 119.950 -0.227 0.000 2.458 51 F HA 0.278 4.804 4.527 -0.001 0.000 0.330 51 F C 1.548 177.199 175.800 -0.247 0.000 1.082 51 F CA -0.812 57.022 58.000 -0.278 0.000 0.995 51 F CB 0.797 39.528 39.000 -0.449 0.000 1.170 51 F HN -0.141 nan 8.300 nan 0.000 0.478 52 D N 0.226 120.615 120.400 -0.018 0.000 2.116 52 D HA -0.218 4.421 4.640 -0.001 0.000 0.193 52 D C 1.231 177.484 176.300 -0.079 0.000 0.998 52 D CA 2.085 56.054 54.000 -0.052 0.000 0.836 52 D CB -0.054 40.725 40.800 -0.036 0.000 0.951 52 D HN 0.681 nan 8.370 nan 0.000 0.449 53 D N -2.262 118.047 120.400 -0.152 0.000 2.384 53 D HA -0.119 4.520 4.640 -0.001 0.000 0.170 53 D C 1.195 177.435 176.300 -0.099 0.000 1.010 53 D CA 1.482 55.308 54.000 -0.291 0.000 1.035 53 D CB -1.451 39.221 40.800 -0.213 0.000 1.093 53 D HN 0.354 nan 8.370 nan 0.000 0.476 54 G N 0.098 108.889 108.800 -0.015 0.000 3.424 54 G HA2 0.280 4.240 3.960 -0.001 0.000 0.263 54 G HA3 0.280 4.240 3.960 -0.001 0.000 0.263 54 G C 0.195 175.144 174.900 0.081 0.000 1.310 54 G CA 0.216 45.346 45.100 0.050 0.000 1.089 54 G HN 0.006 nan 8.290 nan 0.000 0.534 55 K N -0.023 120.467 120.400 0.150 0.000 2.633 55 K HA 0.234 4.553 4.320 -0.001 0.000 0.320 55 K C -1.268 175.451 176.600 0.199 0.000 1.312 55 K CA -0.464 55.901 56.287 0.130 0.000 1.081 55 K CB 0.744 33.293 32.500 0.082 0.000 1.406 55 K HN 0.283 nan 8.250 nan 0.000 0.519 56 F N -0.389 119.386 119.950 -0.291 0.000 4.244 56 F HA 0.587 5.113 4.527 -0.001 0.000 0.326 56 F C -2.090 173.214 175.800 -0.827 0.000 0.971 56 F CA -1.085 56.538 58.000 -0.629 0.000 0.807 56 F CB 0.644 39.160 39.000 -0.807 0.000 1.838 56 F HN 0.213 nan 8.300 nan 0.000 0.486 57 N N -0.284 117.384 118.700 -1.720 0.000 3.340 57 N HA 0.250 4.989 4.740 -0.001 0.000 0.234 57 N C -2.458 172.400 175.510 -1.087 0.000 1.196 57 N CA -0.396 51.748 53.050 -1.510 0.000 0.958 57 N CB 2.142 39.910 38.487 -1.198 0.000 1.608 57 N HN 0.946 nan 8.380 nan 0.000 0.515 58 E N 2.521 122.324 120.200 -0.662 0.000 2.179 58 E HA 0.548 4.898 4.350 -0.001 0.000 0.275 58 E C -0.635 175.874 176.600 -0.153 0.000 0.945 58 E CA -0.815 55.395 56.400 -0.316 0.000 0.792 58 E CB 0.948 30.497 29.700 -0.253 0.000 1.125 58 E HN 0.561 nan 8.360 nan 0.000 0.397 59 I N 1.590 122.156 120.570 -0.005 0.000 2.493 59 I HA 0.384 4.553 4.170 -0.001 0.000 0.298 59 I C -0.021 176.127 176.117 0.052 0.000 0.998 59 I CA -0.998 60.348 61.300 0.077 0.000 1.137 59 I CB 1.305 39.427 38.000 0.204 0.000 1.310 59 I HN 0.782 nan 8.210 nan 0.000 0.445 60 M N 2.858 122.494 119.600 0.060 0.000 2.297 60 M HA -0.201 4.278 4.480 -0.001 0.000 0.200 60 M C 0.715 177.024 176.300 0.016 0.000 0.414 60 M CA 0.662 56.001 55.300 0.064 0.000 0.449 60 M CB -2.071 30.574 32.600 0.075 0.000 1.436 60 M HN 0.969 nan 8.290 nan 0.000 0.912 61 T N -0.661 113.850 114.554 -0.071 0.000 2.759 61 T HA -0.109 4.240 4.350 -0.001 0.000 0.269 61 T C 0.970 175.450 174.700 -0.367 0.000 1.042 61 T CA 1.862 63.795 62.100 -0.278 0.000 1.140 61 T CB -0.168 68.389 68.868 -0.519 0.000 0.864 61 T HN 0.571 nan 8.240 nan 0.000 0.455 62 F N 1.023 120.990 119.950 0.028 0.000 2.727 62 F HA 0.498 5.025 4.527 -0.001 0.000 0.302 62 F C 1.368 177.308 175.800 0.232 0.000 1.097 62 F CA -0.883 57.175 58.000 0.097 0.000 1.330 62 F CB -0.133 38.808 39.000 -0.099 0.000 1.084 62 F HN -0.017 nan 8.300 nan 0.000 0.578 63 A N 1.471 124.449 122.820 0.263 0.000 2.566 63 A HA 0.333 4.653 4.320 -0.001 0.000 0.245 63 A C 0.664 178.366 177.584 0.197 0.000 1.056 63 A CA 0.618 52.775 52.037 0.200 0.000 0.757 63 A CB -0.564 18.513 19.000 0.128 0.000 0.979 63 A HN 0.319 nan 8.150 nan 0.000 0.508 64 T N -0.042 114.615 114.554 0.171 0.000 2.926 64 T HA 0.627 4.977 4.350 -0.001 0.000 0.289 64 T C 0.271 175.026 174.700 0.091 0.000 1.054 64 T CA -0.053 62.124 62.100 0.128 0.000 1.015 64 T CB 1.283 70.201 68.868 0.083 0.000 1.167 64 T HN 0.839 nan 8.240 nan 0.000 0.526 65 T N -0.245 114.358 114.554 0.081 0.000 2.932 65 T HA 0.221 4.571 4.350 -0.001 0.000 0.312 65 T C 0.867 175.595 174.700 0.047 0.000 1.071 65 T CA -0.118 62.020 62.100 0.064 0.000 1.128 65 T CB 0.287 69.196 68.868 0.068 0.000 0.984 65 T HN 0.677 nan 8.240 nan 0.000 0.549 66 R N 1.987 122.510 120.500 0.039 0.000 2.397 66 R HA 0.438 4.777 4.340 -0.001 0.000 0.241 66 R C 0.722 177.037 176.300 0.025 0.000 0.914 66 R CA -0.112 56.006 56.100 0.030 0.000 1.071 66 R CB 0.368 30.684 30.300 0.028 0.000 1.116 66 R HN 0.684 nan 8.270 nan 0.000 0.524 67 A N 0.006 122.845 122.820 0.032 0.000 2.371 67 A HA 0.244 4.564 4.320 -0.001 0.000 0.257 67 A C 1.048 178.651 177.584 0.032 0.000 1.089 67 A CA 0.105 52.164 52.037 0.036 0.000 0.794 67 A CB 0.475 19.506 19.000 0.053 0.000 1.029 67 A HN 0.341 nan 8.150 nan 0.000 0.488 68 T N -0.698 113.870 114.554 0.024 0.000 3.056 68 T HA 0.177 4.527 4.350 -0.001 0.000 0.243 68 T C 0.516 175.219 174.700 0.005 0.000 0.995 68 T CA 0.308 62.412 62.100 0.007 0.000 1.091 68 T CB -0.611 68.250 68.868 -0.011 0.000 0.990 68 T HN 0.694 nan 8.240 nan 0.000 0.464 69 E N 1.217 121.414 120.200 -0.004 0.000 2.508 69 E HA 0.157 4.507 4.350 -0.001 0.000 0.266 69 E C -0.740 175.898 176.600 0.063 0.000 1.010 69 E CA 0.136 56.494 56.400 -0.070 0.000 0.955 69 E CB -0.197 29.466 29.700 -0.062 0.000 0.946 69 E HN 0.388 nan 8.360 nan 0.000 0.454 70 F N 1.010 120.964 119.950 0.007 0.000 3.039 70 F HA -0.231 4.296 4.527 -0.001 0.000 0.287 70 F C 1.257 177.063 175.800 0.011 0.000 0.956 70 F CA 1.045 59.051 58.000 0.009 0.000 0.971 70 F CB -2.051 36.956 39.000 0.012 0.000 0.943 70 F HN 0.816 nan 8.300 nan 0.000 0.766 71 G N -0.474 108.385 108.800 0.097 0.000 2.187 71 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.261 71 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.261 71 G C 1.008 175.948 174.900 0.068 0.000 1.000 71 G CA 0.362 45.502 45.100 0.068 0.000 0.718 71 G HN 0.606 nan 8.290 nan 0.000 0.519 72 L N -0.115 121.159 121.223 0.085 0.000 2.465 72 L HA 0.040 4.380 4.340 -0.001 0.000 0.224 72 L C 2.286 179.173 176.870 0.029 0.000 1.145 72 L CA 1.264 56.148 54.840 0.074 0.000 0.834 72 L CB -0.134 41.980 42.059 0.091 0.000 0.944 72 L HN 0.300 nan 8.230 nan 0.000 0.451 73 D N 0.380 120.786 120.400 0.009 0.000 2.305 73 D HA -0.151 4.488 4.640 -0.001 0.000 0.206 73 D C 2.084 178.359 176.300 -0.042 0.000 0.974 73 D CA 0.468 54.458 54.000 -0.017 0.000 0.871 73 D CB 0.360 41.149 40.800 -0.019 0.000 0.947 73 D HN 0.080 nan 8.370 nan 0.000 0.516 74 K N 0.923 121.303 120.400 -0.034 0.000 2.002 74 K HA -0.163 4.156 4.320 -0.001 0.000 0.209 74 K C 0.666 177.193 176.600 -0.122 0.000 1.048 74 K CA 0.958 57.210 56.287 -0.058 0.000 0.930 74 K CB -0.260 32.223 32.500 -0.029 0.000 0.714 74 K HN 0.243 nan 8.250 nan 0.000 0.438 75 Q N -0.160 119.557 119.800 -0.138 0.000 2.260 75 Q HA 0.236 4.576 4.340 -0.001 0.000 0.238 75 Q C 0.872 176.663 176.000 -0.348 0.000 0.948 75 Q CA -0.188 55.412 55.803 -0.337 0.000 0.895 75 Q CB 1.510 30.056 28.738 -0.321 0.000 1.218 75 Q HN 0.124 nan 8.270 nan 0.000 0.470 76 R N 0.444 120.594 120.500 -0.584 0.000 2.013 76 R HA 0.289 4.628 4.340 -0.001 0.000 0.198 76 R C -0.749 175.370 176.300 -0.303 0.000 1.407 76 R CA -0.015 55.825 56.100 -0.434 0.000 1.140 76 R CB 0.400 30.385 30.300 -0.525 0.000 1.011 76 R HN 0.611 nan 8.270 nan 0.000 0.472 77 F N 0.852 120.687 119.950 -0.192 0.000 2.259 77 F HA -0.205 4.322 4.527 -0.001 0.000 0.309 77 F C -0.953 174.817 175.800 -0.050 0.000 1.079 77 F CA -0.251 57.697 58.000 -0.087 0.000 1.099 77 F CB -1.900 37.084 39.000 -0.026 0.000 1.521 77 F HN 0.165 nan 8.300 nan 0.000 0.783 78 Y N 1.413 121.843 120.300 0.217 0.000 2.610 78 Y HA 0.352 4.902 4.550 -0.001 0.000 0.332 78 Y C 1.563 177.522 175.900 0.099 0.000 1.201 78 Y CA 1.022 59.220 58.100 0.163 0.000 1.465 78 Y CB 0.469 39.030 38.460 0.168 0.000 1.283 78 Y HN 0.811 nan 8.280 nan 0.000 0.563 79 G N 1.776 110.717 108.800 0.236 0.000 2.258 79 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.233 79 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.233 79 G C 0.518 175.466 174.900 0.079 0.000 1.006 79 G CA 0.296 45.460 45.100 0.105 0.000 0.620 79 G HN 0.836 nan 8.290 nan 0.000 0.511 80 D N -1.231 119.248 120.400 0.131 0.000 2.772 80 D HA 0.164 4.803 4.640 -0.001 0.000 0.233 80 D C 1.861 178.221 176.300 0.101 0.000 1.143 80 D CA 3.207 57.283 54.000 0.127 0.000 0.700 80 D CB -1.284 39.592 40.800 0.126 0.000 1.076 80 D HN 2.228 nan 8.370 nan 0.000 0.430 81 G N -2.506 106.313 108.800 0.033 0.000 2.175 81 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.244 81 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.244 81 G C 0.218 175.034 174.900 -0.140 0.000 0.982 81 G CA 0.362 45.468 45.100 0.010 0.000 0.641 81 G HN 1.348 nan 8.290 nan 0.000 0.527 82 V N 0.140 119.883 119.914 -0.285 0.000 2.851 82 V HA 0.667 4.787 4.120 -0.001 0.000 0.307 82 V C -0.685 175.332 176.094 -0.127 0.000 1.129 82 V CA -0.569 61.538 62.300 -0.321 0.000 0.932 82 V CB 2.306 33.636 31.823 -0.821 0.000 1.024 82 V HN 0.614 nan 8.190 nan 0.000 0.426 83 V N 6.104 126.002 119.914 -0.026 0.000 2.350 83 V HA 0.632 4.752 4.120 -0.001 0.000 0.276 83 V C 0.409 176.540 176.094 0.061 0.000 1.028 83 V CA 0.143 62.444 62.300 0.002 0.000 0.860 83 V CB 1.416 33.236 31.823 -0.006 0.000 0.990 83 V HN 1.054 nan 8.190 nan 0.000 0.453 84 T N 1.632 116.224 114.554 0.062 0.000 2.908 84 T HA 0.974 5.324 4.350 -0.001 0.000 0.290 84 T C 0.031 174.801 174.700 0.116 0.000 1.034 84 T CA -0.032 62.151 62.100 0.139 0.000 1.010 84 T CB 2.263 71.227 68.868 0.161 0.000 1.068 84 T HN 1.283 nan 8.240 nan 0.000 0.481 85 G N 0.356 109.265 108.800 0.182 0.000 2.368 85 G HA2 0.437 4.396 3.960 -0.001 0.000 0.269 85 G HA3 0.437 4.396 3.960 -0.001 0.000 0.269 85 G C -2.177 172.744 174.900 0.034 0.000 1.291 85 G CA -0.373 44.814 45.100 0.145 0.000 0.903 85 G HN 1.319 nan 8.290 nan 0.000 0.483 86 W N -0.555 120.478 121.300 -0.446 0.000 3.032 86 W HA 0.906 5.566 4.660 0.001 0.000 0.341 86 W C 0.120 176.319 176.519 -0.533 0.000 1.202 86 W CA -0.624 56.265 57.345 -0.759 0.000 1.132 86 W CB 1.348 29.841 29.460 -1.612 0.000 1.465 86 W HN 1.620 nan 8.180 nan 0.000 0.576 87 G N 0.672 109.263 108.800 -0.348 0.000 2.570 87 G HA2 0.507 4.467 3.960 -0.001 0.000 0.310 87 G HA3 0.507 4.467 3.960 -0.001 0.000 0.310 87 G C -1.778 173.223 174.900 0.169 0.000 1.266 87 G CA -1.249 43.595 45.100 -0.426 0.000 0.825 87 G HN 0.360 nan 8.290 nan 0.000 0.483 88 K N 0.189 120.704 120.400 0.193 0.000 2.221 88 K HA 0.669 4.989 4.320 -0.001 0.000 0.258 88 K C -1.168 175.512 176.600 0.132 0.000 0.944 88 K CA -0.617 55.768 56.287 0.163 0.000 0.823 88 K CB 2.204 34.747 32.500 0.072 0.000 1.113 88 K HN 0.275 nan 8.250 nan 0.000 0.431 89 V N 3.333 123.253 119.914 0.008 0.000 2.419 89 V HA 0.120 4.240 4.120 -0.001 0.000 0.287 89 V C -0.417 175.622 176.094 -0.091 0.000 1.017 89 V CA -0.728 61.497 62.300 -0.126 0.000 0.844 89 V CB 1.085 32.760 31.823 -0.246 0.000 1.011 89 V HN 0.824 nan 8.190 nan 0.000 0.429 90 D N 4.118 124.467 120.400 -0.085 0.000 2.800 90 D HA -0.188 4.451 4.640 -0.001 0.000 0.232 90 D C 1.320 177.595 176.300 -0.041 0.000 1.137 90 D CA 1.703 55.660 54.000 -0.071 0.000 0.718 90 D CB -1.034 39.710 40.800 -0.094 0.000 1.084 90 D HN 1.430 nan 8.370 nan 0.000 0.432 91 G N -0.342 108.446 108.800 -0.020 0.000 2.148 91 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.254 91 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.254 91 G C 0.259 175.171 174.900 0.020 0.000 0.981 91 G CA 0.600 45.703 45.100 0.004 0.000 0.670 91 G HN 0.533 nan 8.290 nan 0.000 0.528 92 R N 0.011 120.522 120.500 0.018 0.000 2.637 92 R HA 0.575 4.915 4.340 -0.001 0.000 0.291 92 R C -0.243 176.102 176.300 0.075 0.000 0.963 92 R CA -0.576 55.546 56.100 0.036 0.000 0.901 92 R CB 1.245 31.550 30.300 0.009 0.000 1.160 92 R HN 0.101 nan 8.270 nan 0.000 0.457 93 T N 2.159 116.775 114.554 0.103 0.000 2.853 93 T HA 0.216 4.565 4.350 -0.001 0.000 0.298 93 T C -0.263 174.541 174.700 0.174 0.000 0.978 93 T CA -0.002 62.191 62.100 0.156 0.000 1.152 93 T CB 0.433 69.387 68.868 0.143 0.000 0.914 93 T HN 0.141 nan 8.240 nan 0.000 0.539 94 V N 4.527 124.575 119.914 0.223 0.000 2.686 94 V HA 0.477 4.597 4.120 -0.001 0.000 0.306 94 V C -0.640 175.638 176.094 0.308 0.000 1.065 94 V CA -1.007 61.440 62.300 0.245 0.000 0.894 94 V CB 1.702 33.595 31.823 0.117 0.000 1.004 94 V HN 0.732 nan 8.190 nan 0.000 0.424 95 F N 2.451 122.525 119.950 0.208 0.000 2.380 95 F HA 0.877 5.404 4.527 -0.001 0.000 0.321 95 F C 0.638 176.538 175.800 0.167 0.000 1.103 95 F CA 0.210 58.339 58.000 0.215 0.000 1.067 95 F CB 1.761 40.820 39.000 0.098 0.000 1.265 95 F HN 0.676 nan 8.300 nan 0.000 0.517 96 A N 1.220 124.238 122.820 0.330 0.000 2.583 96 A HA 0.634 4.954 4.320 -0.001 0.000 0.292 96 A C -2.164 175.539 177.584 0.197 0.000 1.045 96 A CA -0.727 51.418 52.037 0.181 0.000 0.672 96 A CB 0.828 19.977 19.000 0.249 0.000 1.283 96 A HN 0.834 nan 8.150 nan 0.000 0.419 97 Y N -1.560 118.804 120.300 0.106 0.000 2.553 97 Y HA 0.894 5.444 4.550 -0.001 0.000 0.347 97 Y C -0.368 175.570 175.900 0.065 0.000 1.019 97 Y CA -0.919 57.226 58.100 0.075 0.000 1.032 97 Y CB 1.919 40.425 38.460 0.077 0.000 1.284 97 Y HN 1.568 nan 8.280 nan 0.000 0.466 98 A N 2.838 125.801 122.820 0.238 0.000 2.446 98 A HA 0.422 4.742 4.320 -0.001 0.000 0.282 98 A C -1.357 176.325 177.584 0.162 0.000 1.102 98 A CA -0.894 51.226 52.037 0.139 0.000 0.737 98 A CB 0.967 19.998 19.000 0.052 0.000 1.212 98 A HN 0.827 nan 8.150 nan 0.000 0.434 99 Q N 1.203 121.135 119.800 0.221 0.000 2.352 99 Q HA 0.228 4.568 4.340 -0.001 0.000 0.260 99 Q C -0.805 175.270 176.000 0.126 0.000 0.976 99 Q CA -0.151 55.755 55.803 0.173 0.000 0.881 99 Q CB 1.373 30.285 28.738 0.291 0.000 1.235 99 Q HN 0.644 nan 8.270 nan 0.000 0.419 100 D N 1.838 122.289 120.400 0.085 0.000 2.412 100 D HA 0.049 4.689 4.640 -0.001 0.000 0.224 100 D C -0.306 176.043 176.300 0.081 0.000 1.093 100 D CA -0.382 53.659 54.000 0.068 0.000 0.850 100 D CB 0.491 41.298 40.800 0.012 0.000 1.046 100 D HN 0.496 nan 8.370 nan 0.000 0.507 101 F N 2.719 122.668 119.950 -0.002 0.000 2.333 101 F HA -0.169 4.357 4.527 -0.001 0.000 0.300 101 F C 2.370 178.157 175.800 -0.023 0.000 1.083 101 F CA 1.690 59.689 58.000 -0.001 0.000 1.395 101 F CB 0.026 39.031 39.000 0.008 0.000 1.056 101 F HN 0.418 nan 8.300 nan 0.000 0.529 102 T N -2.401 112.166 114.554 0.023 0.000 3.051 102 T HA 0.008 4.357 4.350 -0.001 0.000 0.269 102 T C 0.662 175.195 174.700 -0.279 0.000 1.127 102 T CA 0.587 62.653 62.100 -0.056 0.000 1.107 102 T CB -0.853 68.034 68.868 0.031 0.000 0.898 102 T HN -0.081 nan 8.240 nan 0.000 0.517 103 V N 3.066 122.768 119.914 -0.355 0.000 2.294 103 V HA 0.377 4.497 4.120 -0.001 0.000 0.272 103 V C 0.412 176.227 176.094 -0.465 0.000 1.027 103 V CA -0.938 60.995 62.300 -0.611 0.000 0.823 103 V CB 0.237 31.783 31.823 -0.462 0.000 1.030 103 V HN 0.575 nan 8.190 nan 0.000 0.457 104 L N 4.667 125.610 121.223 -0.466 0.000 3.660 104 L HA -0.240 4.100 4.340 -0.001 0.000 0.440 104 L C 1.386 178.048 176.870 -0.346 0.000 1.262 104 L CA 0.581 55.246 54.840 -0.292 0.000 0.837 104 L CB -1.703 40.257 42.059 -0.166 0.000 1.689 104 L HN 1.016 nan 8.230 nan 0.000 0.890 105 G N -0.713 107.719 108.800 -0.612 0.000 2.283 105 G HA2 0.001 3.960 3.960 -0.001 0.000 0.280 105 G HA3 0.001 3.960 3.960 -0.001 0.000 0.280 105 G C 1.131 175.688 174.900 -0.572 0.000 1.029 105 G CA 0.667 45.148 45.100 -1.033 0.000 0.840 105 G HN 1.968 nan 8.290 nan 0.000 0.505 106 G N -1.393 107.209 108.800 -0.330 0.000 2.258 106 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.274 106 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.274 106 G C 0.666 175.575 174.900 0.014 0.000 1.021 106 G CA 1.186 46.288 45.100 0.005 0.000 0.798 106 G HN 2.021 nan 8.290 nan 0.000 0.507 107 S N -1.211 114.430 115.700 -0.097 0.000 2.558 107 S HA 0.279 4.749 4.470 -0.001 0.000 0.288 107 S C 0.755 175.154 174.600 -0.336 0.000 1.318 107 S CA -0.203 57.914 58.200 -0.139 0.000 1.056 107 S CB 0.505 63.632 63.200 -0.121 0.000 0.853 107 S HN 0.855 nan 8.310 nan 0.000 0.505 108 L N 5.878 126.827 121.223 -0.456 0.000 2.356 108 L HA 0.461 4.800 4.340 -0.001 0.000 0.282 108 L C 0.805 177.358 176.870 -0.529 0.000 1.132 108 L CA 0.046 54.382 54.840 -0.840 0.000 0.923 108 L CB -0.393 41.112 42.059 -0.923 0.000 1.278 108 L HN 0.730 nan 8.230 nan 0.000 0.436 109 G N 1.983 110.562 108.800 -0.369 0.000 2.504 109 G HA2 0.111 4.071 3.960 -0.001 0.000 0.288 109 G HA3 0.111 4.071 3.960 -0.001 0.000 0.288 109 G C 0.505 175.331 174.900 -0.123 0.000 1.182 109 G CA -0.168 44.844 45.100 -0.147 0.000 0.894 109 G HN 0.730 nan 8.290 nan 0.000 0.521 110 E N -0.222 119.934 120.200 -0.075 0.000 2.070 110 E HA -0.189 4.160 4.350 -0.001 0.000 0.197 110 E C 2.201 178.793 176.600 -0.014 0.000 1.004 110 E CA 1.937 58.302 56.400 -0.058 0.000 0.805 110 E CB -0.183 29.500 29.700 -0.029 0.000 0.744 110 E HN 0.463 nan 8.360 nan 0.000 0.451 111 T N -0.596 113.974 114.554 0.026 0.000 2.746 111 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 111 T C 1.581 176.330 174.700 0.081 0.000 1.039 111 T CA 1.565 63.697 62.100 0.053 0.000 1.142 111 T CB -0.554 68.355 68.868 0.069 0.000 0.866 111 T HN 0.467 nan 8.240 nan 0.000 0.444 112 H N 0.847 119.892 119.070 -0.042 0.000 2.353 112 H HA -0.068 4.487 4.556 -0.001 0.000 0.298 112 H C 2.282 177.546 175.328 -0.107 0.000 1.103 112 H CA 1.372 57.383 56.048 -0.062 0.000 1.293 112 H CB -0.171 29.542 29.762 -0.082 0.000 1.372 112 H HN 0.347 nan 8.280 nan 0.000 0.501 113 A N 0.774 123.647 122.820 0.087 0.000 1.898 113 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 113 A C 2.174 179.753 177.584 -0.008 0.000 1.181 113 A CA 1.475 53.494 52.037 -0.030 0.000 0.620 113 A CB -0.363 18.531 19.000 -0.177 0.000 0.819 113 A HN 0.544 nan 8.150 nan 0.000 0.442 114 N N 0.054 118.757 118.700 0.006 0.000 2.364 114 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 114 N C 1.516 177.051 175.510 0.041 0.000 1.022 114 N CA 1.210 54.272 53.050 0.021 0.000 0.883 114 N CB -0.233 38.268 38.487 0.023 0.000 0.965 114 N HN 0.581 nan 8.380 nan 0.000 0.438 115 K N 0.460 120.882 120.400 0.038 0.000 2.062 115 K HA 0.104 4.423 4.320 -0.001 0.000 0.205 115 K C 2.000 178.636 176.600 0.059 0.000 1.051 115 K CA 0.567 56.881 56.287 0.045 0.000 0.941 115 K CB 0.036 32.542 32.500 0.010 0.000 0.719 115 K HN 0.122 nan 8.250 nan 0.000 0.440 116 I N 0.769 121.348 120.570 0.014 0.000 2.286 116 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 116 I C 2.161 178.392 176.117 0.189 0.000 1.115 116 I CA 0.986 62.299 61.300 0.022 0.000 1.392 116 I CB -0.175 37.715 38.000 -0.183 0.000 1.065 116 I HN -0.056 nan 8.210 nan 0.000 0.418 117 V N 0.739 120.732 119.914 0.131 0.000 2.307 117 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 117 V C 2.628 178.810 176.094 0.146 0.000 1.045 117 V CA 1.808 64.197 62.300 0.148 0.000 1.024 117 V CB -0.661 31.199 31.823 0.063 0.000 0.651 117 V HN 0.363 nan 8.190 nan 0.000 0.449 118 R N 1.078 121.642 120.500 0.107 0.000 2.091 118 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 118 R C 2.134 178.490 176.300 0.092 0.000 1.136 118 R CA 1.975 58.130 56.100 0.091 0.000 0.959 118 R CB -1.035 29.322 30.300 0.095 0.000 0.856 118 R HN 0.461 nan 8.270 nan 0.000 0.437 119 A N -0.774 122.127 122.820 0.136 0.000 1.883 119 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 119 A C 2.129 179.664 177.584 -0.082 0.000 1.186 119 A CA 1.589 53.704 52.037 0.130 0.000 0.624 119 A CB -0.974 18.158 19.000 0.220 0.000 0.822 119 A HN 0.479 nan 8.150 nan 0.000 0.444 120 Y N 0.294 120.607 120.300 0.022 0.000 2.274 120 Y HA -0.149 4.400 4.550 -0.001 0.000 0.290 120 Y C 2.493 178.335 175.900 -0.096 0.000 1.145 120 Y CA 1.772 59.863 58.100 -0.015 0.000 1.203 120 Y CB -0.178 38.318 38.460 0.060 0.000 0.984 120 Y HN 0.471 nan 8.280 nan 0.000 0.533 121 E N -0.289 119.952 120.200 0.069 0.000 2.072 121 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 121 E C 2.143 178.670 176.600 -0.121 0.000 0.985 121 E CA 1.140 57.539 56.400 -0.002 0.000 0.801 121 E CB -0.282 29.428 29.700 0.016 0.000 0.750 121 E HN 0.425 nan 8.360 nan 0.000 0.452 122 L N 0.563 121.644 121.223 -0.236 0.000 2.056 122 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 122 L C 2.591 179.063 176.870 -0.664 0.000 1.078 122 L CA 0.977 55.582 54.840 -0.392 0.000 0.749 122 L CB -0.424 41.417 42.059 -0.363 0.000 0.901 122 L HN 0.144 nan 8.230 nan 0.000 0.433 123 A N -0.112 122.115 122.820 -0.989 0.000 1.908 123 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 123 A C 2.273 179.706 177.584 -0.252 0.000 1.181 123 A CA 1.508 53.082 52.037 -0.771 0.000 0.627 123 A CB -0.723 17.935 19.000 -0.570 0.000 0.818 123 A HN 0.358 nan 8.150 nan 0.000 0.445 124 L N -0.899 120.243 121.223 -0.134 0.000 2.056 124 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 124 L C 2.639 179.485 176.870 -0.041 0.000 1.078 124 L CA 1.664 56.490 54.840 -0.023 0.000 0.749 124 L CB -0.335 41.740 42.059 0.028 0.000 0.901 124 L HN 0.400 nan 8.230 nan 0.000 0.433 125 K N -0.589 119.763 120.400 -0.079 0.000 2.063 125 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 125 K C 1.647 178.218 176.600 -0.049 0.000 1.048 125 K CA 1.803 58.054 56.287 -0.058 0.000 0.928 125 K CB -0.116 32.342 32.500 -0.071 0.000 0.713 125 K HN 0.348 nan 8.250 nan 0.000 0.442 126 V N -2.860 117.012 119.914 -0.070 0.000 3.621 126 V HA 0.344 4.464 4.120 -0.001 0.000 0.285 126 V C 0.602 176.701 176.094 0.009 0.000 1.346 126 V CA 0.253 62.536 62.300 -0.028 0.000 1.104 126 V CB -0.167 31.641 31.823 -0.025 0.000 0.913 126 V HN 0.371 nan 8.190 nan 0.000 0.432 127 G N 0.381 109.187 108.800 0.010 0.000 2.324 127 G HA2 0.111 4.071 3.960 -0.001 0.000 0.292 127 G HA3 0.111 4.071 3.960 -0.001 0.000 0.292 127 G C 0.072 175.020 174.900 0.080 0.000 1.079 127 G CA 0.376 45.506 45.100 0.051 0.000 1.026 127 G HN 1.767 nan 8.290 nan 0.000 0.506 128 A N 0.142 123.017 122.820 0.090 0.000 2.355 128 A HA 0.989 5.308 4.320 -0.001 0.000 0.324 128 A C -2.187 175.486 177.584 0.149 0.000 1.117 128 A CA -1.766 50.368 52.037 0.162 0.000 0.785 128 A CB 1.939 21.141 19.000 0.336 0.000 1.254 128 A HN 0.162 nan 8.150 nan 0.000 0.453 129 P HA 0.361 nan 4.420 nan 0.000 0.272 129 P C -0.883 176.490 177.300 0.121 0.000 1.240 129 P CA -0.189 62.968 63.100 0.095 0.000 0.791 129 P CB 0.710 32.431 31.700 0.035 0.000 0.978 130 V N 1.854 121.809 119.914 0.069 0.000 2.531 130 V HA 0.274 4.393 4.120 -0.001 0.000 0.301 130 V C -0.300 175.788 176.094 -0.010 0.000 1.034 130 V CA -0.586 61.712 62.300 -0.003 0.000 0.865 130 V CB 2.160 33.825 31.823 -0.263 0.000 0.995 130 V HN 0.173 nan 8.190 nan 0.000 0.424 131 V N 3.776 123.659 119.914 -0.052 0.000 2.357 131 V HA 0.674 4.794 4.120 -0.001 0.000 0.284 131 V C 0.695 176.613 176.094 -0.292 0.000 1.018 131 V CA -0.328 61.898 62.300 -0.122 0.000 0.841 131 V CB 1.753 33.489 31.823 -0.146 0.000 0.991 131 V HN 0.950 nan 8.190 nan 0.000 0.437 132 G N 5.249 113.835 108.800 -0.358 0.000 2.428 132 G HA2 0.607 4.567 3.960 -0.001 0.000 0.320 132 G HA3 0.607 4.567 3.960 -0.001 0.000 0.320 132 G C -0.390 174.231 174.900 -0.465 0.000 1.098 132 G CA -0.444 44.133 45.100 -0.871 0.000 0.984 132 G HN 0.705 nan 8.290 nan 0.000 0.444 133 I N 2.730 123.039 120.570 -0.435 0.000 2.241 133 I HA 0.073 4.242 4.170 -0.001 0.000 0.294 133 I C -0.250 175.860 176.117 -0.012 0.000 1.145 133 I CA -0.703 60.504 61.300 -0.155 0.000 1.261 133 I CB 0.061 37.995 38.000 -0.109 0.000 1.475 133 I HN 0.282 nan 8.210 nan 0.000 0.533 134 N N 4.406 123.136 118.700 0.050 0.000 2.520 134 N HA 0.198 4.938 4.740 -0.001 0.000 0.273 134 N C -0.251 175.311 175.510 0.086 0.000 1.155 134 N CA 0.193 53.339 53.050 0.159 0.000 0.967 134 N CB 0.588 39.173 38.487 0.164 0.000 1.092 134 N HN 0.400 nan 8.380 nan 0.000 0.457 135 D N 0.203 120.685 120.400 0.135 0.000 3.250 135 D HA 0.122 4.761 4.640 -0.001 0.000 0.252 135 D C -1.608 174.830 176.300 0.231 0.000 1.342 135 D CA -0.121 53.940 54.000 0.102 0.000 0.807 135 D CB 0.028 40.879 40.800 0.086 0.000 1.449 135 D HN 0.295 nan 8.370 nan 0.000 0.610 136 S N -0.394 115.420 115.700 0.191 0.000 2.541 136 S HA 0.663 5.133 4.470 -0.001 0.000 0.280 136 S C 1.015 175.716 174.600 0.169 0.000 1.112 136 S CA -0.097 58.233 58.200 0.218 0.000 0.925 136 S CB 1.481 64.790 63.200 0.181 0.000 1.067 136 S HN 0.212 nan 8.310 nan 0.000 0.479 137 G N 1.431 110.351 108.800 0.199 0.000 2.777 137 G HA2 0.515 4.475 3.960 -0.001 0.000 0.211 137 G HA3 0.515 4.475 3.960 -0.001 0.000 0.211 137 G C 0.843 175.810 174.900 0.112 0.000 1.149 137 G CA 0.412 45.611 45.100 0.166 0.000 0.785 137 G HN 1.517 nan 8.290 nan 0.000 0.536 138 G N -1.025 107.848 108.800 0.121 0.000 2.270 138 G HA2 0.471 4.431 3.960 -0.001 0.000 0.268 138 G HA3 0.471 4.431 3.960 -0.001 0.000 0.268 138 G C -0.144 174.871 174.900 0.191 0.000 1.312 138 G CA -0.225 44.976 45.100 0.168 0.000 1.050 138 G HN 1.104 nan 8.290 nan 0.000 0.474 139 A N -0.125 122.845 122.820 0.250 0.000 2.520 139 A HA 0.567 4.886 4.320 -0.001 0.000 0.235 139 A C 0.912 178.510 177.584 0.023 0.000 1.065 139 A CA 0.996 53.143 52.037 0.184 0.000 0.764 139 A CB 0.115 19.243 19.000 0.213 0.000 1.002 139 A HN 1.067 nan 8.150 nan 0.000 0.502 140 R N 3.075 123.542 120.500 -0.055 0.000 2.308 140 R HA 0.200 4.540 4.340 -0.001 0.000 0.325 140 R C 0.579 176.849 176.300 -0.051 0.000 1.161 140 R CA -0.709 55.351 56.100 -0.066 0.000 1.022 140 R CB -0.155 30.092 30.300 -0.089 0.000 1.091 140 R HN 0.713 nan 8.270 nan 0.000 0.497 141 I N 3.291 123.824 120.570 -0.063 0.000 2.185 141 I HA -0.342 3.828 4.170 -0.001 0.000 0.246 141 I C 1.665 177.691 176.117 -0.153 0.000 1.088 141 I CA 1.540 62.779 61.300 -0.102 0.000 1.347 141 I CB -1.080 36.834 38.000 -0.145 0.000 1.041 141 I HN 0.639 nan 8.210 nan 0.000 0.415 142 Q N 0.617 120.321 119.800 -0.160 0.000 2.297 142 Q HA -0.164 4.176 4.340 -0.001 0.000 0.208 142 Q C 1.684 177.738 176.000 0.090 0.000 0.981 142 Q CA 1.098 56.846 55.803 -0.091 0.000 0.876 142 Q CB -0.296 28.456 28.738 0.024 0.000 0.921 142 Q HN 0.596 nan 8.270 nan 0.000 0.446 143 E N -0.484 119.736 120.200 0.033 0.000 2.476 143 E HA 0.186 4.535 4.350 -0.001 0.000 0.196 143 E C 0.805 177.430 176.600 0.042 0.000 1.029 143 E CA 0.051 56.479 56.400 0.048 0.000 0.896 143 E CB 0.299 30.005 29.700 0.009 0.000 1.012 143 E HN 0.374 nan 8.360 nan 0.000 0.475 144 G N 1.943 110.767 108.800 0.039 0.000 2.602 144 G HA2 -0.463 3.496 3.960 -0.001 0.000 0.306 144 G HA3 -0.463 3.496 3.960 -0.001 0.000 0.306 144 G C 1.092 176.012 174.900 0.033 0.000 1.301 144 G CA 0.419 45.545 45.100 0.042 0.000 0.974 144 G HN 0.392 nan 8.290 nan 0.000 0.547 145 A N -0.904 121.938 122.820 0.038 0.000 2.131 145 A HA 0.158 4.478 4.320 -0.001 0.000 0.220 145 A C 2.613 180.208 177.584 0.019 0.000 1.158 145 A CA 2.133 54.190 52.037 0.034 0.000 0.665 145 A CB -0.326 18.695 19.000 0.034 0.000 0.795 145 A HN 0.847 nan 8.150 nan 0.000 0.460 146 L N -1.004 120.226 121.223 0.011 0.000 2.201 146 L HA -0.116 4.223 4.340 -0.001 0.000 0.212 146 L C 2.834 179.680 176.870 -0.040 0.000 1.105 146 L CA 1.315 56.150 54.840 -0.008 0.000 0.775 146 L CB -0.254 41.804 42.059 -0.002 0.000 0.913 146 L HN 0.518 nan 8.230 nan 0.000 0.440 147 S N -0.091 115.584 115.700 -0.041 0.000 2.387 147 S HA -0.046 4.424 4.470 -0.001 0.000 0.226 147 S C 1.936 176.492 174.600 -0.074 0.000 1.026 147 S CA 0.677 58.815 58.200 -0.104 0.000 0.972 147 S CB 0.002 63.157 63.200 -0.076 0.000 0.814 147 S HN 0.320 nan 8.310 nan 0.000 0.477 148 L N 1.025 122.267 121.223 0.032 0.000 2.093 148 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 148 L C 2.796 179.678 176.870 0.021 0.000 1.085 148 L CA 0.977 55.879 54.840 0.103 0.000 0.755 148 L CB -0.564 41.553 42.059 0.097 0.000 0.904 148 L HN 0.272 nan 8.230 nan 0.000 0.435 149 E N 0.580 120.769 120.200 -0.018 0.000 2.077 149 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 149 E C 2.170 178.713 176.600 -0.094 0.000 0.989 149 E CA 1.354 57.730 56.400 -0.040 0.000 0.800 149 E CB -0.348 29.334 29.700 -0.029 0.000 0.746 149 E HN 0.497 nan 8.360 nan 0.000 0.452 150 G N 0.207 108.923 108.800 -0.139 0.000 2.446 150 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.217 150 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.217 150 G C 1.433 176.154 174.900 -0.298 0.000 1.168 150 G CA 0.871 45.843 45.100 -0.214 0.000 0.771 150 G HN 0.225 nan 8.290 nan 0.000 0.551 151 Y N 1.412 121.503 120.300 -0.348 0.000 2.128 151 Y HA -0.084 4.466 4.550 -0.001 0.000 0.284 151 Y C 3.094 178.358 175.900 -1.059 0.000 1.154 151 Y CA 0.927 58.593 58.100 -0.723 0.000 1.149 151 Y CB -0.913 37.158 38.460 -0.649 0.000 0.976 151 Y HN 0.189 nan 8.280 nan 0.000 0.505 152 G N -0.774 107.770 108.800 -0.427 0.000 2.469 152 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.220 152 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.220 152 G C 1.896 176.704 174.900 -0.152 0.000 1.136 152 G CA 1.215 46.170 45.100 -0.241 0.000 0.759 152 G HN 0.511 nan 8.290 nan 0.000 0.562 153 A N -0.097 122.634 122.820 -0.149 0.000 1.929 153 A HA 0.173 4.493 4.320 -0.001 0.000 0.216 153 A C 2.603 180.143 177.584 -0.073 0.000 1.176 153 A CA 1.655 53.645 52.037 -0.079 0.000 0.628 153 A CB -0.446 18.515 19.000 -0.065 0.000 0.816 153 A HN 0.250 nan 8.150 nan 0.000 0.444 154 V N -0.598 119.239 119.914 -0.128 0.000 2.261 154 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 154 V C 2.336 178.461 176.094 0.052 0.000 1.047 154 V CA 2.018 64.283 62.300 -0.058 0.000 1.015 154 V CB -1.161 30.648 31.823 -0.024 0.000 0.642 154 V HN 0.650 nan 8.190 nan 0.000 0.446 155 F N 0.319 120.270 119.950 0.001 0.000 2.091 155 F HA -0.279 4.248 4.527 -0.001 0.000 0.299 155 F C 2.629 178.390 175.800 -0.066 0.000 1.103 155 F CA 1.828 59.815 58.000 -0.022 0.000 1.228 155 F CB -0.346 38.659 39.000 0.008 0.000 0.984 155 F HN 0.083 nan 8.300 nan 0.000 0.477 156 K N 0.111 120.593 120.400 0.136 0.000 2.103 156 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 156 K C 2.088 178.684 176.600 -0.006 0.000 1.048 156 K CA 1.148 57.465 56.287 0.051 0.000 0.930 156 K CB 0.010 32.528 32.500 0.030 0.000 0.716 156 K HN 0.142 nan 8.250 nan 0.000 0.444 157 M N 0.654 120.217 119.600 -0.061 0.000 2.132 157 M HA -0.123 4.357 4.480 -0.001 0.000 0.263 157 M C 1.586 177.751 176.300 -0.225 0.000 1.065 157 M CA 1.634 56.848 55.300 -0.142 0.000 1.122 157 M CB -1.351 31.117 32.600 -0.220 0.000 1.365 157 M HN 0.223 nan 8.290 nan 0.000 0.411 158 N N -0.027 118.507 118.700 -0.277 0.000 2.094 158 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 158 N C 1.716 177.200 175.510 -0.043 0.000 1.023 158 N CA 1.335 54.273 53.050 -0.186 0.000 0.857 158 N CB -0.137 38.312 38.487 -0.064 0.000 1.013 158 N HN 0.085 nan 8.380 nan 0.000 0.426 159 V N 0.544 120.443 119.914 -0.025 0.000 2.427 159 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 159 V C 2.149 178.245 176.094 0.003 0.000 1.051 159 V CA 1.339 63.633 62.300 -0.010 0.000 1.048 159 V CB -0.368 31.446 31.823 -0.015 0.000 0.666 159 V HN 0.284 nan 8.190 nan 0.000 0.456 160 M N 0.491 120.093 119.600 0.003 0.000 2.117 160 M HA -0.053 4.427 4.480 -0.001 0.000 0.262 160 M C 2.045 178.371 176.300 0.043 0.000 1.065 160 M CA 2.069 57.380 55.300 0.018 0.000 1.114 160 M CB -0.647 31.964 32.600 0.018 0.000 1.361 160 M HN 0.302 nan 8.290 nan 0.000 0.408 161 A N -1.652 121.207 122.820 0.065 0.000 2.167 161 A HA 0.083 4.402 4.320 -0.001 0.000 0.214 161 A C 1.376 179.057 177.584 0.161 0.000 1.151 161 A CA 0.368 52.487 52.037 0.138 0.000 0.735 161 A CB -0.664 18.474 19.000 0.229 0.000 0.802 161 A HN 0.361 nan 8.150 nan 0.000 0.467 162 S N -0.030 115.737 115.700 0.112 0.000 2.555 162 S HA 0.366 4.835 4.470 -0.001 0.000 0.293 162 S C 1.399 176.041 174.600 0.071 0.000 1.248 162 S CA 0.866 59.139 58.200 0.122 0.000 1.096 162 S CB -0.354 62.883 63.200 0.060 0.000 0.881 162 S HN 1.763 nan 8.310 nan 0.000 0.498 163 G N 2.968 111.828 108.800 0.101 0.000 2.148 163 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 163 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 163 G C 0.520 175.171 174.900 -0.415 0.000 0.981 163 G CA 0.368 45.276 45.100 -0.320 0.000 0.670 163 G HN 0.804 nan 8.290 nan 0.000 0.528 164 V N -0.760 119.146 119.914 -0.015 0.000 3.090 164 V HA 0.499 4.619 4.120 -0.001 0.000 0.237 164 V C 1.012 177.285 176.094 0.299 0.000 1.209 164 V CA 1.176 63.500 62.300 0.041 0.000 1.209 164 V CB 0.585 32.446 31.823 0.062 0.000 0.971 164 V HN 0.337 nan 8.190 nan 0.000 0.477 165 I N 0.683 121.522 120.570 0.448 0.000 2.619 165 I HA 0.398 4.568 4.170 -0.001 0.000 0.292 165 I C -2.858 173.458 176.117 0.331 0.000 1.100 165 I CA -2.064 59.477 61.300 0.401 0.000 1.043 165 I CB 3.069 41.207 38.000 0.231 0.000 1.239 165 I HN 0.046 nan 8.210 nan 0.000 0.420 166 P HA 0.075 nan 4.420 nan 0.000 0.267 166 P C -1.496 175.868 177.300 0.106 0.000 1.205 166 P CA 0.000 63.008 63.100 -0.154 0.000 0.765 166 P CB 0.300 31.838 31.700 -0.270 0.000 0.828 167 Q N 2.812 122.729 119.800 0.195 0.000 2.327 167 Q HA 0.547 4.886 4.340 -0.001 0.000 0.270 167 Q C -0.622 175.481 176.000 0.172 0.000 1.022 167 Q CA -0.375 55.557 55.803 0.215 0.000 0.773 167 Q CB 1.692 30.609 28.738 0.298 0.000 1.251 167 Q HN 0.414 nan 8.270 nan 0.000 0.457 168 I N 1.544 122.183 120.570 0.114 0.000 2.433 168 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 168 I C -0.107 176.035 176.117 0.042 0.000 1.001 168 I CA -0.692 60.657 61.300 0.082 0.000 1.119 168 I CB 2.260 40.257 38.000 -0.005 0.000 1.289 168 I HN 0.438 nan 8.210 nan 0.000 0.438 169 T N 6.710 121.302 114.554 0.063 0.000 2.807 169 T HA 0.634 4.984 4.350 -0.001 0.000 0.279 169 T C -0.709 173.998 174.700 0.012 0.000 0.993 169 T CA -0.471 61.650 62.100 0.034 0.000 0.970 169 T CB 0.778 69.701 68.868 0.093 0.000 0.950 169 T HN 0.372 nan 8.240 nan 0.000 0.441 170 I N 5.385 125.932 120.570 -0.037 0.000 2.328 170 I HA 0.325 4.494 4.170 -0.001 0.000 0.287 170 I C 0.046 176.145 176.117 -0.030 0.000 1.012 170 I CA -0.832 60.442 61.300 -0.044 0.000 1.195 170 I CB 1.487 39.435 38.000 -0.087 0.000 1.350 170 I HN 0.587 nan 8.210 nan 0.000 0.464 171 M N 7.493 127.084 119.600 -0.015 0.000 2.383 171 M HA 0.308 4.788 4.480 -0.001 0.000 0.337 171 M C 0.177 176.437 176.300 -0.067 0.000 1.422 171 M CA 0.083 55.366 55.300 -0.028 0.000 1.333 171 M CB 0.365 32.952 32.600 -0.022 0.000 1.488 171 M HN 0.578 nan 8.290 nan 0.000 0.454 172 A N 3.889 126.661 122.820 -0.080 0.000 2.793 172 A HA 0.738 5.058 4.320 -0.001 0.000 0.301 172 A C 0.383 177.873 177.584 -0.156 0.000 1.172 172 A CA 0.110 52.073 52.037 -0.123 0.000 0.973 172 A CB -0.472 18.463 19.000 -0.108 0.000 1.164 172 A HN 0.855 nan 8.150 nan 0.000 0.542 173 G N -0.160 108.531 108.800 -0.181 0.000 2.619 173 G HA2 0.597 4.557 3.960 -0.001 0.000 0.305 173 G HA3 0.597 4.557 3.960 -0.001 0.000 0.305 173 G C -3.344 171.312 174.900 -0.407 0.000 1.330 173 G CA -0.816 44.132 45.100 -0.254 0.000 0.789 173 G HN -0.124 nan 8.290 nan 0.000 0.487 174 P HA 0.415 nan 4.420 nan 0.000 0.214 174 P C 0.035 176.988 177.300 -0.579 0.000 1.849 174 P CA 0.047 62.544 63.100 -1.005 0.000 1.022 174 P CB 0.528 31.845 31.700 -0.637 0.000 1.912 175 A N 2.373 124.904 122.820 -0.481 0.000 2.492 175 A HA 0.536 4.855 4.320 -0.001 0.000 0.254 175 A C 0.417 177.809 177.584 -0.319 0.000 1.091 175 A CA -0.042 51.837 52.037 -0.262 0.000 0.768 175 A CB -0.013 18.876 19.000 -0.186 0.000 1.028 175 A HN 0.511 nan 8.150 nan 0.000 0.498 176 A N 2.345 125.074 122.820 -0.152 0.000 2.475 176 A HA 0.860 5.180 4.320 -0.001 0.000 0.301 176 A C 0.796 178.364 177.584 -0.026 0.000 1.059 176 A CA 0.285 52.277 52.037 -0.075 0.000 0.710 176 A CB 0.720 19.796 19.000 0.125 0.000 1.288 176 A HN 2.807 nan 8.150 nan 0.000 0.408 177 G N 1.136 109.928 108.800 -0.013 0.000 2.611 177 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.301 177 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.301 177 G C 1.463 176.208 174.900 -0.258 0.000 1.233 177 G CA 1.218 46.269 45.100 -0.082 0.000 0.993 177 G HN 2.233 nan 8.290 nan 0.000 0.553 178 G N 0.183 108.810 108.800 -0.288 0.000 2.507 178 G HA2 0.135 4.095 3.960 -0.001 0.000 0.221 178 G HA3 0.135 4.095 3.960 -0.001 0.000 0.221 178 G C 2.128 176.613 174.900 -0.692 0.000 1.119 178 G CA 2.995 47.699 45.100 -0.660 0.000 0.751 178 G HN 1.968 nan 8.290 nan 0.000 0.574 179 A N 0.327 122.960 122.820 -0.312 0.000 2.076 179 A HA 0.058 4.378 4.320 -0.001 0.000 0.220 179 A C 2.605 180.161 177.584 -0.046 0.000 1.160 179 A CA 2.221 54.259 52.037 0.002 0.000 0.653 179 A CB -0.483 18.560 19.000 0.071 0.000 0.801 179 A HN 1.013 nan 8.150 nan 0.000 0.455 180 V N -4.570 115.206 119.914 -0.229 0.000 3.052 180 V HA -0.061 4.059 4.120 -0.001 0.000 0.254 180 V C 2.005 177.965 176.094 -0.224 0.000 1.100 180 V CA 1.134 63.275 62.300 -0.265 0.000 1.112 180 V CB -1.241 30.339 31.823 -0.405 0.000 0.738 180 V HN 0.574 nan 8.190 nan 0.000 0.469 181 Y N 0.871 121.073 120.300 -0.163 0.000 2.314 181 Y HA -0.085 4.464 4.550 -0.001 0.000 0.293 181 Y C 3.128 178.779 175.900 -0.415 0.000 1.129 181 Y CA 1.223 59.083 58.100 -0.400 0.000 1.201 181 Y CB 0.001 37.999 38.460 -0.771 0.000 0.999 181 Y HN 0.359 nan 8.280 nan 0.000 0.541 182 S N 0.310 116.079 115.700 0.115 0.000 2.355 182 S HA -0.090 4.379 4.470 -0.001 0.000 0.222 182 S C -0.724 173.969 174.600 0.157 0.000 1.031 182 S CA 1.221 59.569 58.200 0.247 0.000 0.993 182 S CB -1.073 62.433 63.200 0.510 0.000 0.859 182 S HN 0.171 nan 8.310 nan 0.000 0.453 183 P HA -0.001 nan 4.420 nan 0.000 0.216 183 P C 1.401 178.738 177.300 0.061 0.000 1.150 183 P CA 1.560 64.727 63.100 0.112 0.000 0.837 183 P CB -0.221 31.522 31.700 0.072 0.000 0.786 184 A N -0.778 122.056 122.820 0.022 0.000 1.969 184 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 184 A C 2.071 179.654 177.584 -0.001 0.000 1.169 184 A CA 1.278 53.320 52.037 0.008 0.000 0.635 184 A CB -1.577 17.441 19.000 0.029 0.000 0.810 184 A HN 0.149 nan 8.150 nan 0.000 0.445 185 L N 0.440 121.650 121.223 -0.021 0.000 2.478 185 L HA -0.006 4.334 4.340 -0.001 0.000 0.223 185 L C 1.686 178.575 176.870 0.031 0.000 1.140 185 L CA 0.630 55.454 54.840 -0.026 0.000 0.842 185 L CB -0.705 41.314 42.059 -0.067 0.000 0.953 185 L HN 0.561 nan 8.230 nan 0.000 0.452 186 T N -4.369 110.223 114.554 0.062 0.000 2.732 186 T HA 0.049 4.399 4.350 -0.001 0.000 0.287 186 T C 0.795 175.491 174.700 -0.006 0.000 0.993 186 T CA -0.553 61.599 62.100 0.087 0.000 0.966 186 T CB 0.932 69.880 68.868 0.133 0.000 1.047 186 T HN -0.002 nan 8.240 nan 0.000 0.527 187 D N -0.678 119.690 120.400 -0.053 0.000 2.271 187 D HA 0.167 4.806 4.640 -0.001 0.000 0.206 187 D C -0.246 175.413 176.300 -1.068 0.000 0.967 187 D CA 0.951 54.704 54.000 -0.412 0.000 0.867 187 D CB 0.094 40.754 40.800 -0.233 0.000 0.960 187 D HN 0.444 nan 8.370 nan 0.000 0.509 188 F N 0.019 119.779 119.950 -0.316 0.000 2.596 188 F HA 0.435 4.961 4.527 -0.001 0.000 0.311 188 F C -0.426 175.351 175.800 -0.039 0.000 1.116 188 F CA -0.843 56.904 58.000 -0.422 0.000 0.957 188 F CB 2.076 40.967 39.000 -0.182 0.000 1.250 188 F HN -0.367 nan 8.300 nan 0.000 0.444 189 I N 4.401 125.203 120.570 0.387 0.000 2.389 189 I HA 0.445 4.615 4.170 -0.001 0.000 0.288 189 I C -0.852 175.455 176.117 0.317 0.000 0.999 189 I CA -0.523 60.947 61.300 0.283 0.000 1.129 189 I CB 1.707 39.824 38.000 0.196 0.000 1.288 189 I HN 0.437 nan 8.210 nan 0.000 0.444 190 I N 6.962 127.654 120.570 0.203 0.000 2.330 190 I HA 0.426 4.596 4.170 -0.001 0.000 0.289 190 I C -0.312 175.853 176.117 0.079 0.000 1.001 190 I CA -0.263 61.137 61.300 0.167 0.000 1.193 190 I CB 1.556 39.569 38.000 0.021 0.000 1.345 190 I HN 0.521 nan 8.210 nan 0.000 0.461 191 M N 6.849 126.499 119.600 0.084 0.000 2.393 191 M HA 0.550 5.030 4.480 -0.001 0.000 0.316 191 M C -1.281 175.026 176.300 0.012 0.000 1.087 191 M CA -0.762 54.559 55.300 0.035 0.000 0.937 191 M CB 2.204 34.837 32.600 0.054 0.000 1.668 191 M HN 0.348 nan 8.290 nan 0.000 0.438 192 I N 3.687 124.231 120.570 -0.043 0.000 2.532 192 I HA 0.234 4.403 4.170 -0.001 0.000 0.292 192 I C 0.867 176.937 176.117 -0.078 0.000 1.014 192 I CA 0.177 61.430 61.300 -0.078 0.000 1.340 192 I CB 1.153 39.064 38.000 -0.148 0.000 1.422 192 I HN 0.743 nan 8.210 nan 0.000 0.528 193 K N 3.245 123.609 120.400 -0.059 0.000 2.141 193 K HA 0.191 4.511 4.320 -0.001 0.000 0.202 193 K C 0.896 177.452 176.600 -0.074 0.000 1.045 193 K CA 0.523 56.802 56.287 -0.013 0.000 0.971 193 K CB 0.149 32.657 32.500 0.013 0.000 0.795 193 K HN 0.829 nan 8.250 nan 0.000 0.459 194 G N 0.645 109.367 108.800 -0.130 0.000 4.662 194 G HA2 0.263 4.223 3.960 -0.001 0.000 0.328 194 G HA3 0.263 4.223 3.960 -0.001 0.000 0.328 194 G C -0.984 173.755 174.900 -0.268 0.000 1.451 194 G CA -0.336 44.658 45.100 -0.178 0.000 1.154 194 G HN 0.295 nan 8.290 nan 0.000 0.547 195 D N -1.014 119.099 120.400 -0.479 0.000 3.681 195 D HA 0.070 4.709 4.640 -0.001 0.000 0.467 195 D C 0.738 176.765 176.300 -0.455 0.000 0.526 195 D CA 0.672 54.440 54.000 -0.386 0.000 0.914 195 D CB -0.344 40.322 40.800 -0.224 0.000 1.556 195 D HN 0.636 nan 8.370 nan 0.000 0.221 196 A N -1.156 121.324 122.820 -0.567 0.000 2.524 196 A HA 0.812 5.132 4.320 -0.001 0.000 0.286 196 A C -0.820 176.417 177.584 -0.579 0.000 1.203 196 A CA -0.425 51.352 52.037 -0.433 0.000 0.736 196 A CB 0.999 19.857 19.000 -0.237 0.000 1.322 196 A HN 0.049 nan 8.150 nan 0.000 0.424 197 Y N -2.022 118.185 120.300 -0.156 0.000 3.147 197 Y HA 0.316 4.866 4.550 -0.001 0.000 0.219 197 Y C -0.043 175.882 175.900 0.042 0.000 1.021 197 Y CA 0.235 58.290 58.100 -0.076 0.000 1.440 197 Y CB 0.972 39.408 38.460 -0.040 0.000 1.472 197 Y HN 0.816 nan 8.280 nan 0.000 0.408 198 Y N -0.290 120.061 120.300 0.085 0.000 2.725 198 Y HA 0.682 5.232 4.550 -0.001 0.000 0.333 198 Y C -1.214 174.603 175.900 -0.139 0.000 1.242 198 Y CA -2.298 55.806 58.100 0.008 0.000 1.059 198 Y CB 1.302 39.767 38.460 0.007 0.000 1.306 198 Y HN -0.044 nan 8.280 nan 0.000 0.454 199 M N 2.007 121.675 119.600 0.113 0.000 2.307 199 M HA 0.763 5.242 4.480 -0.001 0.000 0.279 199 M C -2.430 173.900 176.300 0.051 0.000 1.080 199 M CA -0.514 54.712 55.300 -0.123 0.000 0.964 199 M CB 2.314 34.829 32.600 -0.141 0.000 1.825 199 M HN 0.904 nan 8.290 nan 0.000 0.489 200 F N -0.317 119.721 119.950 0.147 0.000 2.641 200 F HA 0.703 5.229 4.527 -0.001 0.000 0.308 200 F C -0.208 175.578 175.800 -0.024 0.000 1.105 200 F CA -1.277 56.773 58.000 0.082 0.000 0.964 200 F CB 0.938 39.996 39.000 0.098 0.000 1.294 200 F HN 0.252 nan 8.300 nan 0.000 0.442 201 V N 0.222 120.245 119.914 0.180 0.000 2.270 201 V HA -0.068 4.052 4.120 -0.001 0.000 0.245 201 V C 0.723 176.899 176.094 0.137 0.000 1.043 201 V CA 2.009 64.323 62.300 0.022 0.000 1.014 201 V CB -0.477 31.339 31.823 -0.011 0.000 0.645 201 V HN 0.891 nan 8.190 nan 0.000 0.447 202 T N 0.081 114.728 114.554 0.155 0.000 2.807 202 T HA 0.613 4.963 4.350 -0.001 0.000 0.279 202 T C 0.200 174.880 174.700 -0.033 0.000 0.993 202 T CA -0.040 62.112 62.100 0.088 0.000 0.970 202 T CB 1.501 70.382 68.868 0.021 0.000 0.950 202 T HN 0.440 nan 8.240 nan 0.000 0.441 203 G N 2.322 111.114 108.800 -0.014 0.000 2.572 203 G HA2 0.366 4.325 3.960 -0.001 0.000 0.261 203 G HA3 0.366 4.325 3.960 -0.001 0.000 0.261 203 G C -1.614 173.085 174.900 -0.334 0.000 1.197 203 G CA -1.442 43.495 45.100 -0.271 0.000 0.870 203 G HN 0.412 nan 8.290 nan 0.000 0.548 204 P HA -0.101 nan 4.420 nan 0.000 0.221 204 P C 1.719 178.932 177.300 -0.144 0.000 1.145 204 P CA 1.139 64.073 63.100 -0.278 0.000 0.795 204 P CB 0.251 31.791 31.700 -0.267 0.000 0.775 205 E N 0.555 120.697 120.200 -0.097 0.000 2.077 205 E HA -0.182 4.167 4.350 -0.001 0.000 0.193 205 E C 2.047 178.623 176.600 -0.042 0.000 0.989 205 E CA 1.306 57.677 56.400 -0.048 0.000 0.800 205 E CB -1.406 28.285 29.700 -0.014 0.000 0.746 205 E HN 0.419 nan 8.360 nan 0.000 0.452 206 I N 0.419 120.963 120.570 -0.043 0.000 3.291 206 I HA 0.001 4.171 4.170 -0.001 0.000 0.279 206 I C 1.286 177.379 176.117 -0.040 0.000 1.294 206 I CA 1.291 62.573 61.300 -0.030 0.000 1.428 206 I CB -0.089 37.901 38.000 -0.017 0.000 1.070 206 I HN -0.074 nan 8.210 nan 0.000 0.478 207 T N -0.936 113.581 114.554 -0.062 0.000 2.969 207 T HA 0.124 4.473 4.350 -0.001 0.000 0.250 207 T C 1.581 176.246 174.700 -0.059 0.000 1.021 207 T CA 0.253 62.316 62.100 -0.062 0.000 1.003 207 T CB -0.179 68.639 68.868 -0.085 0.000 1.040 207 T HN 0.489 nan 8.240 nan 0.000 0.492 208 K N 1.931 122.293 120.400 -0.064 0.000 2.574 208 K HA 0.123 4.443 4.320 -0.001 0.000 0.193 208 K C 0.776 177.353 176.600 -0.038 0.000 1.035 208 K CA 0.495 56.749 56.287 -0.055 0.000 0.982 208 K CB -0.253 32.213 32.500 -0.058 0.000 0.795 208 K HN 0.256 nan 8.250 nan 0.000 0.491 209 V N 1.209 121.103 119.914 -0.032 0.000 3.176 209 V HA 0.056 4.176 4.120 -0.001 0.000 0.332 209 V C 0.654 176.735 176.094 -0.022 0.000 1.414 209 V CA -0.158 62.129 62.300 -0.023 0.000 1.133 209 V CB 1.078 32.890 31.823 -0.018 0.000 1.088 209 V HN 0.151 nan 8.190 nan 0.000 0.473 210 V N 0.648 120.546 119.914 -0.027 0.000 3.346 210 V HA 0.360 4.479 4.120 -0.001 0.000 0.309 210 V C 0.603 176.682 176.094 -0.025 0.000 1.457 210 V CA 0.624 62.910 62.300 -0.024 0.000 1.069 210 V CB 0.411 32.219 31.823 -0.025 0.000 0.944 210 V HN 0.502 nan 8.190 nan 0.000 0.449 211 L N -3.011 118.195 121.223 -0.028 0.000 3.350 211 L HA 0.851 5.190 4.340 -0.001 0.000 0.209 211 L C 0.722 177.576 176.870 -0.027 0.000 1.447 211 L CA 0.343 55.166 54.840 -0.028 0.000 1.437 211 L CB 0.681 42.719 42.059 -0.035 0.000 1.827 211 L HN 0.023 nan 8.230 nan 0.000 0.613 212 G N 0.591 109.372 108.800 -0.032 0.000 4.112 212 G HA2 0.203 4.163 3.960 -0.001 0.000 0.223 212 G HA3 0.203 4.163 3.960 -0.001 0.000 0.223 212 G C -1.291 173.591 174.900 -0.030 0.000 0.883 212 G CA -0.210 44.873 45.100 -0.028 0.000 1.195 212 G HN 0.503 nan 8.290 nan 0.000 0.730 213 E N 0.998 121.175 120.200 -0.038 0.000 2.191 213 E HA 0.583 4.932 4.350 -0.001 0.000 0.263 213 E C -1.005 175.567 176.600 -0.046 0.000 0.881 213 E CA -0.805 55.573 56.400 -0.038 0.000 0.757 213 E CB 1.689 31.365 29.700 -0.039 0.000 1.147 213 E HN 0.119 nan 8.360 nan 0.000 0.414 214 E N 1.520 121.697 120.200 -0.037 0.000 2.044 214 E HA 0.243 4.592 4.350 -0.001 0.000 0.282 214 E C -0.685 175.894 176.600 -0.035 0.000 1.031 214 E CA -0.524 55.853 56.400 -0.038 0.000 0.824 214 E CB 0.904 30.587 29.700 -0.028 0.000 1.076 214 E HN 0.253 nan 8.360 nan 0.000 0.395 215 V N 3.012 122.897 119.914 -0.048 0.000 2.299 215 V HA 0.070 4.190 4.120 -0.001 0.000 0.255 215 V C 1.624 177.713 176.094 -0.008 0.000 1.100 215 V CA -0.322 61.953 62.300 -0.041 0.000 0.938 215 V CB 0.449 32.224 31.823 -0.081 0.000 1.139 215 V HN 0.793 nan 8.190 nan 0.000 0.490 216 S N 4.483 120.207 115.700 0.040 0.000 2.208 216 S HA -0.269 4.201 4.470 -0.001 0.000 0.433 216 S C 1.137 175.863 174.600 0.210 0.000 0.994 216 S CA 3.226 61.490 58.200 0.106 0.000 2.516 216 S CB -0.230 63.079 63.200 0.182 0.000 1.857 216 S HN 0.929 nan 8.310 nan 0.000 0.498 217 F N 0.176 120.057 119.950 -0.116 0.000 1.879 217 F HA 0.410 4.936 4.527 -0.001 0.000 0.225 217 F C 0.251 175.892 175.800 -0.265 0.000 1.249 217 F CA -0.527 57.392 58.000 -0.136 0.000 1.298 217 F CB -0.603 38.361 39.000 -0.060 0.000 1.910 217 F HN 0.318 nan 8.300 nan 0.000 0.214 218 Q N 2.410 121.384 119.800 -1.376 0.000 2.304 218 Q HA 0.077 4.417 4.340 -0.001 0.000 0.301 218 Q C -0.576 174.888 176.000 -0.893 0.000 1.063 218 Q CA 0.550 55.296 55.803 -1.761 0.000 0.947 218 Q CB -0.390 26.854 28.738 -2.491 0.000 1.201 218 Q HN 0.384 nan 8.270 nan 0.000 0.389 219 D N 1.593 121.642 120.400 -0.585 0.000 3.060 219 D HA -0.232 4.407 4.640 -0.001 0.000 0.209 219 D C -0.283 175.945 176.300 -0.120 0.000 1.232 219 D CA 0.626 54.578 54.000 -0.080 0.000 0.841 219 D CB -0.201 40.621 40.800 0.037 0.000 0.863 219 D HN 0.708 nan 8.370 nan 0.000 0.389 220 L N 0.490 121.643 121.223 -0.118 0.000 2.255 220 L HA 0.153 4.492 4.340 -0.001 0.000 0.196 220 L C 2.028 178.872 176.870 -0.043 0.000 1.202 220 L CA 1.216 55.984 54.840 -0.120 0.000 0.819 220 L CB -0.073 41.872 42.059 -0.190 0.000 1.006 220 L HN 0.344 nan 8.230 nan 0.000 0.480 221 G N 0.073 108.911 108.800 0.064 0.000 3.709 221 G HA2 0.354 4.314 3.960 -0.001 0.000 0.272 221 G HA3 0.354 4.314 3.960 -0.001 0.000 0.272 221 G C 0.249 175.200 174.900 0.084 0.000 1.259 221 G CA 0.150 45.296 45.100 0.077 0.000 1.512 221 G HN 0.467 nan 8.290 nan 0.000 0.625 222 G N -0.244 108.590 108.800 0.058 0.000 2.570 222 G HA2 0.420 4.380 3.960 -0.001 0.000 0.276 222 G HA3 0.420 4.380 3.960 -0.001 0.000 0.276 222 G C 1.476 176.418 174.900 0.069 0.000 1.346 222 G CA 0.245 45.422 45.100 0.129 0.000 1.034 222 G HN 0.480 nan 8.290 nan 0.000 0.512 223 A N -1.282 121.616 122.820 0.131 0.000 1.903 223 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 223 A C 2.608 180.223 177.584 0.051 0.000 1.191 223 A CA 2.504 54.607 52.037 0.111 0.000 0.638 223 A CB -0.984 18.070 19.000 0.091 0.000 0.823 223 A HN 0.652 nan 8.150 nan 0.000 0.451 224 V N -0.557 119.368 119.914 0.018 0.000 2.324 224 V HA -0.278 3.842 4.120 -0.001 0.000 0.250 224 V C 2.549 178.620 176.094 -0.038 0.000 1.060 224 V CA 2.107 64.402 62.300 -0.009 0.000 1.042 224 V CB -0.845 30.965 31.823 -0.022 0.000 0.650 224 V HN 0.401 nan 8.190 nan 0.000 0.450 225 V N -0.435 119.414 119.914 -0.108 0.000 2.295 225 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 225 V C 2.191 178.164 176.094 -0.203 0.000 1.049 225 V CA 2.408 64.593 62.300 -0.192 0.000 1.024 225 V CB -0.779 30.842 31.823 -0.336 0.000 0.648 225 V HN 0.676 nan 8.190 nan 0.000 0.447 226 H N -0.640 118.406 119.070 -0.040 0.000 2.470 226 H HA 0.151 4.707 4.556 -0.001 0.000 0.289 226 H C 2.139 177.360 175.328 -0.180 0.000 1.033 226 H CA 0.975 56.951 56.048 -0.121 0.000 1.331 226 H CB -0.003 29.706 29.762 -0.089 0.000 1.414 226 H HN 0.457 nan 8.280 nan 0.000 0.545 227 A N 0.217 123.055 122.820 0.030 0.000 2.072 227 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 227 A C 2.186 179.834 177.584 0.107 0.000 1.156 227 A CA 1.426 53.491 52.037 0.046 0.000 0.701 227 A CB -0.278 18.785 19.000 0.106 0.000 0.816 227 A HN 0.506 nan 8.150 nan 0.000 0.458 228 T N -4.504 110.105 114.554 0.093 0.000 2.969 228 T HA 0.271 4.621 4.350 -0.001 0.000 0.250 228 T C 1.561 176.421 174.700 0.266 0.000 1.021 228 T CA 0.660 62.870 62.100 0.184 0.000 1.003 228 T CB 0.179 69.103 68.868 0.094 0.000 1.040 228 T HN 0.343 nan 8.240 nan 0.000 0.492 229 K N 1.162 121.644 120.400 0.137 0.000 2.362 229 K HA 0.212 4.531 4.320 -0.001 0.000 0.203 229 K C 2.486 179.169 176.600 0.138 0.000 1.198 229 K CA 0.842 57.234 56.287 0.176 0.000 0.908 229 K CB 0.321 32.862 32.500 0.069 0.000 1.236 229 K HN 0.303 nan 8.250 nan 0.000 0.487 230 S N -0.111 115.538 115.700 -0.086 0.000 2.478 230 S HA 0.072 4.542 4.470 -0.001 0.000 0.222 230 S C 1.528 175.722 174.600 -0.676 0.000 1.008 230 S CA 0.763 58.873 58.200 -0.149 0.000 0.928 230 S CB 0.212 63.445 63.200 0.056 0.000 0.781 230 S HN 0.437 nan 8.310 nan 0.000 0.518 231 G N 0.472 108.475 108.800 -1.329 0.000 2.153 231 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 231 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 231 G C 0.669 174.976 174.900 -0.988 0.000 0.994 231 G CA 0.398 44.133 45.100 -2.275 0.000 0.698 231 G HN 0.657 nan 8.290 nan 0.000 0.521 232 V N -0.648 118.947 119.914 -0.533 0.000 2.591 232 V HA 0.061 4.181 4.120 -0.001 0.000 0.249 232 V C 1.713 177.607 176.094 -0.332 0.000 1.053 232 V CA 1.550 63.630 62.300 -0.366 0.000 1.068 232 V CB 0.315 31.921 31.823 -0.363 0.000 0.689 232 V HN 0.300 nan 8.190 nan 0.000 0.462 233 V N -0.044 119.720 119.914 -0.250 0.000 2.439 233 V HA 0.246 4.366 4.120 -0.001 0.000 0.282 233 V C 0.854 176.786 176.094 -0.270 0.000 1.039 233 V CA -0.269 61.949 62.300 -0.138 0.000 0.913 233 V CB 1.196 33.028 31.823 0.013 0.000 0.983 233 V HN 0.479 nan 8.190 nan 0.000 0.460 234 H N 3.391 122.357 119.070 -0.173 0.000 2.486 234 H HA 0.327 4.883 4.556 -0.001 0.000 0.287 234 H C -0.474 174.441 175.328 -0.687 0.000 1.010 234 H CA 0.762 56.479 56.048 -0.552 0.000 1.324 234 H CB 0.167 29.593 29.762 -0.560 0.000 1.446 234 H HN 0.510 nan 8.280 nan 0.000 0.537 235 F N 0.283 120.287 119.950 0.089 0.000 2.561 235 F HA 0.360 4.886 4.527 -0.001 0.000 0.313 235 F C -0.479 175.349 175.800 0.048 0.000 1.126 235 F CA -0.947 57.078 58.000 0.042 0.000 0.918 235 F CB 1.867 40.864 39.000 -0.005 0.000 1.199 235 F HN -0.129 nan 8.300 nan 0.000 0.444 236 M N 5.581 125.318 119.600 0.228 0.000 2.181 236 M HA 0.765 5.244 4.480 -0.001 0.000 0.323 236 M C -1.573 174.805 176.300 0.129 0.000 1.004 236 M CA -0.734 54.660 55.300 0.158 0.000 0.941 236 M CB 1.227 33.914 32.600 0.146 0.000 1.579 236 M HN 0.509 nan 8.290 nan 0.000 0.427 237 V N 1.168 121.124 119.914 0.071 0.000 3.046 237 V HA 0.618 4.738 4.120 -0.001 0.000 0.316 237 V C -0.381 175.712 176.094 -0.002 0.000 1.104 237 V CA -0.618 61.701 62.300 0.032 0.000 1.006 237 V CB 1.990 33.812 31.823 -0.000 0.000 1.058 237 V HN 0.813 nan 8.190 nan 0.000 0.440 238 D N 1.162 121.555 120.400 -0.013 0.000 2.342 238 D HA 0.297 4.937 4.640 -0.001 0.000 0.221 238 D C 0.455 176.720 176.300 -0.058 0.000 1.101 238 D CA 0.786 54.767 54.000 -0.032 0.000 0.837 238 D CB 1.019 41.809 40.800 -0.018 0.000 0.938 238 D HN 0.647 nan 8.370 nan 0.000 0.508 239 S N -0.692 114.969 115.700 -0.066 0.000 2.565 239 S HA 0.153 4.622 4.470 -0.001 0.000 0.269 239 S C 0.377 174.922 174.600 -0.092 0.000 1.153 239 S CA -0.580 57.571 58.200 -0.082 0.000 0.835 239 S CB 1.608 64.770 63.200 -0.064 0.000 1.122 239 S HN -0.137 nan 8.310 nan 0.000 0.462 240 E N 0.977 121.114 120.200 -0.104 0.000 2.152 240 E HA -0.128 4.222 4.350 -0.001 0.000 0.192 240 E C 1.298 177.840 176.600 -0.095 0.000 0.983 240 E CA 0.991 57.327 56.400 -0.106 0.000 0.818 240 E CB -0.025 29.607 29.700 -0.114 0.000 0.758 240 E HN 0.508 nan 8.360 nan 0.000 0.467 241 Q N 0.934 120.684 119.800 -0.083 0.000 2.079 241 Q HA -0.139 4.200 4.340 -0.001 0.000 0.200 241 Q C 1.695 177.643 176.000 -0.087 0.000 0.974 241 Q CA 1.233 56.988 55.803 -0.080 0.000 0.840 241 Q CB -0.018 28.681 28.738 -0.064 0.000 0.898 241 Q HN 0.284 nan 8.270 nan 0.000 0.430 242 E N -0.135 120.017 120.200 -0.079 0.000 2.204 242 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 242 E C 1.791 178.332 176.600 -0.098 0.000 0.989 242 E CA 0.715 57.068 56.400 -0.079 0.000 0.824 242 E CB -0.090 29.575 29.700 -0.058 0.000 0.756 242 E HN 0.382 nan 8.360 nan 0.000 0.477 243 A N 1.309 124.069 122.820 -0.100 0.000 1.898 243 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 243 A C 2.246 179.742 177.584 -0.146 0.000 1.181 243 A CA 1.395 53.364 52.037 -0.113 0.000 0.620 243 A CB -0.527 18.413 19.000 -0.100 0.000 0.819 243 A HN 0.317 nan 8.150 nan 0.000 0.442 244 I N -1.540 118.944 120.570 -0.143 0.000 2.333 244 I HA -0.094 4.075 4.170 -0.001 0.000 0.246 244 I C 1.666 177.674 176.117 -0.182 0.000 1.106 244 I CA 1.988 63.186 61.300 -0.170 0.000 1.411 244 I CB -1.044 36.860 38.000 -0.159 0.000 1.082 244 I HN 0.236 nan 8.210 nan 0.000 0.420 245 N N 0.806 119.414 118.700 -0.153 0.000 2.104 245 N HA -0.176 4.563 4.740 -0.001 0.000 0.190 245 N C 1.845 177.252 175.510 -0.172 0.000 1.024 245 N CA 1.354 54.316 53.050 -0.147 0.000 0.853 245 N CB -0.236 38.183 38.487 -0.114 0.000 1.008 245 N HN 0.312 nan 8.380 nan 0.000 0.424 246 L N 1.188 122.297 121.223 -0.191 0.000 2.141 246 L HA -0.071 4.268 4.340 -0.001 0.000 0.209 246 L C 1.970 178.647 176.870 -0.322 0.000 1.094 246 L CA 1.709 56.394 54.840 -0.258 0.000 0.763 246 L CB -0.929 40.955 42.059 -0.291 0.000 0.908 246 L HN 0.079 nan 8.230 nan 0.000 0.437 247 T N -0.216 114.166 114.554 -0.286 0.000 2.708 247 T HA -0.206 4.144 4.350 -0.001 0.000 0.266 247 T C 1.844 176.381 174.700 -0.272 0.000 1.037 247 T CA 1.838 63.763 62.100 -0.291 0.000 1.146 247 T CB -0.139 68.576 68.868 -0.254 0.000 0.865 247 T HN 0.373 nan 8.240 nan 0.000 0.435 248 K N 0.770 121.022 120.400 -0.246 0.000 2.009 248 K HA -0.119 4.201 4.320 -0.001 0.000 0.210 248 K C 2.535 179.013 176.600 -0.204 0.000 1.049 248 K CA 1.259 57.412 56.287 -0.224 0.000 0.929 248 K CB -0.214 32.165 32.500 -0.201 0.000 0.714 248 K HN 0.179 nan 8.250 nan 0.000 0.440 249 R N 1.033 121.420 120.500 -0.189 0.000 2.120 249 R HA -0.148 4.192 4.340 -0.001 0.000 0.234 249 R C 2.289 178.524 176.300 -0.108 0.000 1.123 249 R CA 1.028 57.044 56.100 -0.140 0.000 0.975 249 R CB -0.171 30.070 30.300 -0.099 0.000 0.866 249 R HN 0.119 nan 8.270 nan 0.000 0.446 250 L N 0.625 121.707 121.223 -0.234 0.000 2.072 250 L HA -0.107 4.233 4.340 -0.001 0.000 0.205 250 L C 1.897 178.612 176.870 -0.259 0.000 1.079 250 L CA 1.499 56.153 54.840 -0.310 0.000 0.752 250 L CB -0.489 41.248 42.059 -0.538 0.000 0.906 250 L HN 0.190 nan 8.230 nan 0.000 0.436 251 L N -0.133 120.949 121.223 -0.235 0.000 2.083 251 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 251 L C 2.754 179.513 176.870 -0.185 0.000 1.083 251 L CA 1.961 56.682 54.840 -0.198 0.000 0.752 251 L CB -1.734 40.216 42.059 -0.182 0.000 0.899 251 L HN 0.618 nan 8.230 nan 0.000 0.433 252 S N -1.731 113.847 115.700 -0.204 0.000 2.469 252 S HA -0.192 4.277 4.470 -0.001 0.000 0.238 252 S C 1.738 176.134 174.600 -0.340 0.000 0.998 252 S CA 0.755 58.796 58.200 -0.264 0.000 0.957 252 S CB -0.546 62.460 63.200 -0.324 0.000 0.764 252 S HN 0.482 nan 8.310 nan 0.000 0.514 253 Y N 1.001 121.140 120.300 -0.268 0.000 2.462 253 Y HA 0.496 5.045 4.550 -0.001 0.000 0.261 253 Y C 0.780 176.477 175.900 -0.339 0.000 1.146 253 Y CA -0.416 57.499 58.100 -0.309 0.000 1.283 253 Y CB 0.271 38.449 38.460 -0.470 0.000 1.090 253 Y HN 0.192 nan 8.280 nan 0.000 0.526 254 L N 2.202 123.321 121.223 -0.174 0.000 2.334 254 L HA 0.427 4.766 4.340 -0.001 0.000 0.272 254 L C -2.249 174.549 176.870 -0.119 0.000 1.020 254 L CA -2.259 52.485 54.840 -0.161 0.000 0.812 254 L CB 1.557 43.507 42.059 -0.181 0.000 1.264 254 L HN -0.221 nan 8.230 nan 0.000 0.439 255 P HA 0.183 nan 4.420 nan 0.000 0.279 255 P C -0.111 177.179 177.300 -0.015 0.000 1.282 255 P CA -0.462 62.624 63.100 -0.024 0.000 0.788 255 P CB 1.075 32.800 31.700 0.042 0.000 1.139 256 S N -0.911 114.807 115.700 0.029 0.000 2.446 256 S HA 0.019 4.489 4.470 -0.001 0.000 0.225 256 S C 0.963 175.619 174.600 0.094 0.000 1.016 256 S CA 0.476 58.704 58.200 0.046 0.000 0.943 256 S CB -0.519 62.716 63.200 0.058 0.000 0.786 256 S HN 0.655 nan 8.310 nan 0.000 0.508 257 N N 0.360 119.146 118.700 0.144 0.000 3.106 257 N HA 0.068 4.807 4.740 -0.001 0.000 0.253 257 N C -0.965 174.700 175.510 0.258 0.000 1.506 257 N CA -0.582 52.606 53.050 0.231 0.000 0.876 257 N CB 0.387 38.959 38.487 0.142 0.000 1.452 257 N HN 0.027 nan 8.380 nan 0.000 0.542 258 N N -0.352 118.450 118.700 0.171 0.000 2.571 258 N HA -0.036 4.703 4.740 -0.001 0.000 0.189 258 N C 0.391 175.898 175.510 -0.006 0.000 1.154 258 N CA 0.705 53.742 53.050 -0.023 0.000 0.907 258 N CB -0.176 38.152 38.487 -0.265 0.000 0.977 258 N HN 0.472 nan 8.380 nan 0.000 0.449 259 M N -0.175 119.447 119.600 0.038 0.000 2.371 259 M HA 0.263 4.743 4.480 -0.001 0.000 0.246 259 M C -0.258 176.071 176.300 0.048 0.000 1.103 259 M CA 0.222 55.540 55.300 0.030 0.000 1.010 259 M CB -0.026 32.592 32.600 0.030 0.000 1.457 259 M HN 0.133 nan 8.290 nan 0.000 0.486 260 E N 0.340 120.579 120.200 0.067 0.000 2.244 260 E HA 0.335 4.685 4.350 -0.001 0.000 0.266 260 E C -0.809 175.835 176.600 0.073 0.000 0.914 260 E CA -0.607 55.838 56.400 0.075 0.000 0.794 260 E CB 1.817 31.563 29.700 0.076 0.000 1.210 260 E HN -0.058 nan 8.360 nan 0.000 0.414 261 E N 2.969 123.221 120.200 0.087 0.000 2.366 261 E HA 0.150 4.500 4.350 -0.001 0.000 0.266 261 E C -2.231 174.333 176.600 -0.060 0.000 1.051 261 E CA -1.766 54.669 56.400 0.057 0.000 0.884 261 E CB 0.231 30.033 29.700 0.171 0.000 1.006 261 E HN 0.189 nan 8.360 nan 0.000 0.417 262 P HA -0.010 nan 4.420 nan 0.000 0.267 262 P C -2.487 174.525 177.300 -0.481 0.000 1.201 262 P CA -0.872 62.099 63.100 -0.215 0.000 0.775 262 P CB -0.300 31.309 31.700 -0.151 0.000 0.854 263 P HA 0.044 nan 4.420 nan 0.000 0.268 263 P C -1.069 176.010 177.300 -0.368 0.000 1.205 263 P CA 0.319 63.263 63.100 -0.261 0.000 0.771 263 P CB 0.064 31.688 31.700 -0.126 0.000 0.858 264 Y N 2.362 122.655 120.300 -0.013 0.000 2.717 264 Y HA 0.432 4.982 4.550 -0.001 0.000 0.329 264 Y C 0.837 176.719 175.900 -0.030 0.000 1.017 264 Y CA -0.742 57.353 58.100 -0.007 0.000 1.275 264 Y CB 0.422 38.888 38.460 0.010 0.000 1.109 264 Y HN 0.275 nan 8.280 nan 0.000 0.511 265 I N 3.396 123.987 120.570 0.036 0.000 2.448 265 I HA 0.209 4.379 4.170 -0.001 0.000 0.284 265 I C -0.289 175.823 176.117 -0.008 0.000 1.135 265 I CA 0.704 61.998 61.300 -0.010 0.000 1.207 265 I CB 0.053 37.996 38.000 -0.094 0.000 1.548 265 I HN 0.771 nan 8.210 nan 0.000 0.543 266 D N 1.463 121.882 120.400 0.033 0.000 1.422 266 D HA -0.157 4.483 4.640 -0.001 0.000 0.858 266 D C 0.943 177.272 176.300 0.047 0.000 0.332 266 D CA 1.185 55.202 54.000 0.029 0.000 1.358 266 D CB 0.139 40.958 40.800 0.031 0.000 1.120 266 D HN 0.256 nan 8.370 nan 0.000 0.376 267 T N 0.373 114.977 114.554 0.083 0.000 4.358 267 T HA -0.146 4.204 4.350 -0.001 0.000 0.338 267 T C 0.717 175.447 174.700 0.050 0.000 0.805 267 T CA 1.495 63.645 62.100 0.084 0.000 1.909 267 T CB -1.654 67.245 68.868 0.052 0.000 2.045 267 T HN 0.555 nan 8.240 nan 0.000 0.835 268 G N 0.319 109.147 108.800 0.047 0.000 2.467 268 G HA2 0.464 4.423 3.960 -0.001 0.000 0.257 268 G HA3 0.464 4.423 3.960 -0.001 0.000 0.257 268 G C -0.281 174.645 174.900 0.044 0.000 1.227 268 G CA -0.494 44.628 45.100 0.036 0.000 0.835 268 G HN 0.286 nan 8.290 nan 0.000 0.556 269 D N 1.726 122.147 120.400 0.035 0.000 3.018 269 D HA 0.197 4.837 4.640 -0.001 0.000 0.331 269 D C -1.639 174.680 176.300 0.033 0.000 1.334 269 D CA -0.984 53.039 54.000 0.038 0.000 0.900 269 D CB 1.412 42.231 40.800 0.032 0.000 1.059 269 D HN 0.249 nan 8.370 nan 0.000 0.498 270 P HA 0.080 nan 4.420 nan 0.000 0.269 270 P C 0.913 178.232 177.300 0.031 0.000 1.461 270 P CA 0.057 63.175 63.100 0.029 0.000 0.809 270 P CB 0.180 31.899 31.700 0.031 0.000 1.503 271 A N 0.219 123.060 122.820 0.034 0.000 2.119 271 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 271 A C 1.703 179.300 177.584 0.021 0.000 1.153 271 A CA 1.025 53.081 52.037 0.033 0.000 0.692 271 A CB -0.803 18.220 19.000 0.039 0.000 0.799 271 A HN 0.091 nan 8.150 nan 0.000 0.458 272 D N -0.781 119.629 120.400 0.018 0.000 2.242 272 D HA -0.139 4.500 4.640 -0.001 0.000 0.190 272 D C 1.107 177.410 176.300 0.005 0.000 1.012 272 D CA 2.037 56.044 54.000 0.011 0.000 0.875 272 D CB -0.054 40.752 40.800 0.009 0.000 0.922 272 D HN 0.426 nan 8.370 nan 0.000 0.448 273 R N -1.620 118.883 120.500 0.006 0.000 3.033 273 R HA 0.322 4.661 4.340 -0.001 0.000 0.284 273 R C -2.324 173.975 176.300 -0.002 0.000 0.997 273 R CA -0.628 55.471 56.100 -0.002 0.000 0.851 273 R CB 0.898 31.194 30.300 -0.007 0.000 1.297 273 R HN -0.092 nan 8.270 nan 0.000 0.518 274 D N 0.157 120.550 120.400 -0.012 0.000 2.457 274 D HA 0.773 5.412 4.640 -0.001 0.000 0.240 274 D C -1.164 175.120 176.300 -0.026 0.000 1.041 274 D CA 0.044 54.036 54.000 -0.013 0.000 0.861 274 D CB 2.134 42.924 40.800 -0.016 0.000 1.394 274 D HN 0.596 nan 8.370 nan 0.000 0.473 275 A N 2.235 125.041 122.820 -0.022 0.000 3.019 275 A HA 0.234 4.553 4.320 -0.001 0.000 0.202 275 A C 0.087 177.657 177.584 -0.023 0.000 0.924 275 A CA -0.385 51.635 52.037 -0.028 0.000 1.156 275 A CB -0.051 18.936 19.000 -0.021 0.000 1.265 275 A HN 0.340 nan 8.150 nan 0.000 0.526 276 T N 0.328 114.868 114.554 -0.023 0.000 3.316 276 T HA 0.420 4.770 4.350 -0.001 0.000 0.253 276 T C 0.984 175.668 174.700 -0.026 0.000 0.995 276 T CA 0.644 62.737 62.100 -0.013 0.000 1.031 276 T CB -1.052 67.821 68.868 0.008 0.000 1.125 276 T HN 1.652 nan 8.240 nan 0.000 0.539 277 G N 1.506 110.276 108.800 -0.050 0.000 2.019 277 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.240 277 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.240 277 G C 1.179 176.032 174.900 -0.078 0.000 0.699 277 G CA 0.684 45.739 45.100 -0.076 0.000 1.045 277 G HN 0.679 nan 8.290 nan 0.000 0.365 278 V N 1.444 121.293 119.914 -0.107 0.000 2.970 278 V HA -0.075 4.045 4.120 -0.001 0.000 0.260 278 V C 2.542 178.558 176.094 -0.130 0.000 1.100 278 V CA 2.289 64.545 62.300 -0.073 0.000 1.122 278 V CB 0.056 31.857 31.823 -0.037 0.000 0.721 278 V HN 0.845 nan 8.190 nan 0.000 0.483 279 E N -0.882 119.172 120.200 -0.242 0.000 2.338 279 E HA -0.235 4.115 4.350 -0.001 0.000 0.197 279 E C 1.660 178.196 176.600 -0.107 0.000 1.007 279 E CA 0.888 57.143 56.400 -0.241 0.000 0.849 279 E CB -0.460 29.073 29.700 -0.279 0.000 0.774 279 E HN 0.614 nan 8.360 nan 0.000 0.506 280 Q N 0.333 120.088 119.800 -0.076 0.000 2.369 280 Q HA 0.030 4.369 4.340 -0.001 0.000 0.206 280 Q C 2.201 178.180 176.000 -0.034 0.000 0.963 280 Q CA 0.377 56.154 55.803 -0.043 0.000 0.894 280 Q CB -0.126 28.596 28.738 -0.026 0.000 0.965 280 Q HN 0.358 nan 8.270 nan 0.000 0.475 281 I N 0.196 120.742 120.570 -0.040 0.000 2.142 281 I HA -0.131 4.039 4.170 -0.001 0.000 0.240 281 I C 1.036 177.048 176.117 -0.176 0.000 1.078 281 I CA 0.613 61.881 61.300 -0.052 0.000 1.343 281 I CB -0.945 37.036 38.000 -0.033 0.000 1.046 281 I HN -0.126 nan 8.210 nan 0.000 0.405 282 V N 4.019 123.752 119.914 -0.300 0.000 2.446 282 V HA 0.074 4.194 4.120 -0.001 0.000 0.276 282 V C -1.911 174.111 176.094 -0.120 0.000 1.030 282 V CA -1.076 60.971 62.300 -0.422 0.000 1.033 282 V CB -0.054 31.571 31.823 -0.329 0.000 0.993 282 V HN 0.157 nan 8.190 nan 0.000 0.477 283 P HA 0.091 nan 4.420 nan 0.000 0.266 283 P C 0.778 178.096 177.300 0.030 0.000 1.195 283 P CA -0.029 63.093 63.100 0.035 0.000 0.768 283 P CB 0.460 32.213 31.700 0.088 0.000 0.838 284 N N 0.850 119.566 118.700 0.027 0.000 2.223 284 N HA -0.129 4.611 4.740 -0.001 0.000 0.185 284 N C 0.415 175.948 175.510 0.039 0.000 1.016 284 N CA 1.221 54.288 53.050 0.028 0.000 0.863 284 N CB -0.402 38.099 38.487 0.022 0.000 0.983 284 N HN 0.523 nan 8.380 nan 0.000 0.429 285 D N 0.231 120.657 120.400 0.044 0.000 2.317 285 D HA 0.240 4.879 4.640 -0.001 0.000 0.252 285 D C 0.612 176.949 176.300 0.063 0.000 1.174 285 D CA -0.239 53.790 54.000 0.049 0.000 0.866 285 D CB 1.194 42.020 40.800 0.044 0.000 1.127 285 D HN 0.097 nan 8.370 nan 0.000 0.467 286 A N 3.591 126.449 122.820 0.064 0.000 2.172 286 A HA 0.057 4.377 4.320 -0.001 0.000 0.216 286 A C 1.772 179.401 177.584 0.075 0.000 1.154 286 A CA 1.440 53.522 52.037 0.076 0.000 0.701 286 A CB -0.148 18.901 19.000 0.081 0.000 0.789 286 A HN 0.590 nan 8.150 nan 0.000 0.465 287 A N -1.278 121.580 122.820 0.063 0.000 2.267 287 A HA 0.328 4.647 4.320 -0.001 0.000 0.213 287 A C 0.802 178.416 177.584 0.049 0.000 1.192 287 A CA 0.158 52.226 52.037 0.052 0.000 0.851 287 A CB 0.060 19.085 19.000 0.042 0.000 0.881 287 A HN 0.271 nan 8.150 nan 0.000 0.494 288 K N 1.394 121.834 120.400 0.066 0.000 2.174 288 K HA 0.420 4.740 4.320 -0.001 0.000 0.275 288 K C -2.453 174.206 176.600 0.100 0.000 1.015 288 K CA -2.123 54.206 56.287 0.070 0.000 0.933 288 K CB 1.147 33.692 32.500 0.075 0.000 1.025 288 K HN 0.198 nan 8.250 nan 0.000 0.463 289 P HA 0.275 nan 4.420 nan 0.000 0.282 289 P C -1.351 175.995 177.300 0.076 0.000 1.287 289 P CA -0.368 62.712 63.100 -0.033 0.000 0.792 289 P CB 0.562 32.204 31.700 -0.097 0.000 1.163 290 Y N -4.209 116.079 120.300 -0.020 0.000 2.702 290 Y HA 0.355 4.904 4.550 -0.001 0.000 0.336 290 Y C -0.978 174.901 175.900 -0.034 0.000 1.203 290 Y CA -1.237 56.854 58.100 -0.015 0.000 1.072 290 Y CB 0.362 38.821 38.460 -0.003 0.000 1.327 290 Y HN 0.347 nan 8.280 nan 0.000 0.456 291 N N 2.330 121.076 118.700 0.078 0.000 2.402 291 N HA 0.118 4.858 4.740 -0.001 0.000 0.252 291 N C 0.662 176.196 175.510 0.041 0.000 1.118 291 N CA -0.324 52.715 53.050 -0.017 0.000 0.945 291 N CB 0.837 39.338 38.487 0.024 0.000 1.147 291 N HN 0.901 nan 8.380 nan 0.000 0.495 292 M N 4.434 123.974 119.600 -0.100 0.000 2.358 292 M HA -0.074 4.406 4.480 -0.001 0.000 0.264 292 M C 1.628 177.812 176.300 -0.193 0.000 1.064 292 M CA 1.469 56.749 55.300 -0.034 0.000 1.093 292 M CB -0.065 32.453 32.600 -0.137 0.000 1.401 292 M HN 0.523 nan 8.290 nan 0.000 0.440 293 R N -0.136 120.183 120.500 -0.301 0.000 2.120 293 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 293 R C 1.937 177.610 176.300 -1.045 0.000 1.123 293 R CA 1.655 57.354 56.100 -0.668 0.000 0.975 293 R CB -0.460 29.519 30.300 -0.535 0.000 0.866 293 R HN 0.585 nan 8.270 nan 0.000 0.446 294 E N 0.517 120.448 120.200 -0.448 0.000 2.153 294 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 294 E C 1.948 178.501 176.600 -0.077 0.000 0.988 294 E CA 0.883 57.205 56.400 -0.131 0.000 0.811 294 E CB -0.024 29.729 29.700 0.088 0.000 0.746 294 E HN 0.392 nan 8.360 nan 0.000 0.466 295 I N 0.973 121.489 120.570 -0.090 0.000 2.286 295 I HA -0.202 3.968 4.170 -0.001 0.000 0.245 295 I C 2.586 178.667 176.117 -0.061 0.000 1.104 295 I CA 0.587 61.891 61.300 0.007 0.000 1.397 295 I CB -0.228 37.801 38.000 0.049 0.000 1.072 295 I HN 0.162 nan 8.210 nan 0.000 0.417 296 I N -0.767 119.655 120.570 -0.247 0.000 2.493 296 I HA -0.256 3.914 4.170 -0.001 0.000 0.254 296 I C 2.262 178.324 176.117 -0.092 0.000 1.160 296 I CA 1.670 62.817 61.300 -0.255 0.000 1.445 296 I CB -0.777 36.899 38.000 -0.539 0.000 1.086 296 I HN 0.039 nan 8.210 nan 0.000 0.433 297 Y N 2.219 122.487 120.300 -0.053 0.000 2.181 297 Y HA -0.062 4.488 4.550 -0.001 0.000 0.288 297 Y C 2.261 178.176 175.900 0.024 0.000 1.146 297 Y CA 1.173 59.273 58.100 0.001 0.000 1.164 297 Y CB -1.010 37.464 38.460 0.023 0.000 0.982 297 Y HN 0.286 nan 8.280 nan 0.000 0.515 298 K N -0.297 120.210 120.400 0.178 0.000 2.459 298 K HA 0.092 4.411 4.320 -0.001 0.000 0.193 298 K C 1.637 178.292 176.600 0.093 0.000 1.030 298 K CA 0.762 57.120 56.287 0.118 0.000 1.026 298 K CB 0.076 32.631 32.500 0.092 0.000 0.809 298 K HN 0.372 nan 8.250 nan 0.000 0.504 299 I N 1.194 121.818 120.570 0.091 0.000 2.731 299 I HA -0.074 4.095 4.170 -0.001 0.000 0.260 299 I C 1.092 177.260 176.117 0.086 0.000 1.138 299 I CA 0.076 61.424 61.300 0.080 0.000 1.461 299 I CB 0.307 38.349 38.000 0.070 0.000 1.128 299 I HN -0.127 nan 8.210 nan 0.000 0.438 300 V N -1.225 118.751 119.914 0.103 0.000 2.863 300 V HA 0.332 4.451 4.120 -0.001 0.000 0.307 300 V C -0.424 175.749 176.094 0.131 0.000 1.061 300 V CA -1.047 61.330 62.300 0.129 0.000 1.024 300 V CB 0.842 32.761 31.823 0.161 0.000 1.049 300 V HN 0.014 nan 8.190 nan 0.000 0.471 301 D N 3.436 123.915 120.400 0.132 0.000 2.586 301 D HA 0.021 4.661 4.640 -0.001 0.000 0.234 301 D C 0.926 177.292 176.300 0.110 0.000 1.132 301 D CA 1.172 55.238 54.000 0.111 0.000 0.860 301 D CB -0.238 40.629 40.800 0.111 0.000 1.159 301 D HN 0.773 nan 8.370 nan 0.000 0.490 302 N N 1.928 120.676 118.700 0.080 0.000 2.650 302 N HA -0.246 4.493 4.740 -0.001 0.000 0.249 302 N C 1.127 176.676 175.510 0.064 0.000 1.155 302 N CA 1.411 54.498 53.050 0.061 0.000 0.747 302 N CB -1.258 37.260 38.487 0.051 0.000 1.132 302 N HN 0.830 nan 8.380 nan 0.000 0.564 303 G N -0.723 108.139 108.800 0.104 0.000 2.155 303 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.257 303 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.257 303 G C -0.119 174.873 174.900 0.154 0.000 0.983 303 G CA 0.668 45.846 45.100 0.129 0.000 0.676 303 G HN 0.568 nan 8.290 nan 0.000 0.528 304 E N -0.787 119.522 120.200 0.181 0.000 2.373 304 E HA 0.510 4.859 4.350 -0.001 0.000 0.267 304 E C -0.828 176.017 176.600 0.408 0.000 1.032 304 E CA 0.022 56.565 56.400 0.237 0.000 0.889 304 E CB 0.820 30.654 29.700 0.224 0.000 0.984 304 E HN 0.319 nan 8.360 nan 0.000 0.425 305 F N 3.616 123.670 119.950 0.172 0.000 2.651 305 F HA 0.193 4.719 4.527 -0.001 0.000 0.329 305 F C -1.920 173.932 175.800 0.086 0.000 1.186 305 F CA -0.953 57.134 58.000 0.144 0.000 1.046 305 F CB 0.793 39.920 39.000 0.212 0.000 1.296 305 F HN 0.239 nan 8.300 nan 0.000 0.497 306 L N 6.109 127.065 121.223 -0.446 0.000 2.270 306 L HA 0.447 4.787 4.340 -0.001 0.000 0.286 306 L C -0.089 176.307 176.870 -0.789 0.000 1.059 306 L CA 0.095 54.681 54.840 -0.424 0.000 0.839 306 L CB 0.585 42.472 42.059 -0.287 0.000 1.221 306 L HN 0.697 nan 8.230 nan 0.000 0.431 307 E N 3.174 122.926 120.200 -0.747 0.000 2.313 307 E HA 0.372 4.722 4.350 -0.001 0.000 0.276 307 E C -1.107 175.266 176.600 -0.379 0.000 1.031 307 E CA -0.499 55.463 56.400 -0.730 0.000 0.857 307 E CB 1.111 30.570 29.700 -0.401 0.000 1.040 307 E HN 0.489 nan 8.360 nan 0.000 0.408 308 V N 4.377 124.004 119.914 -0.478 0.000 2.532 308 V HA 0.125 4.245 4.120 -0.001 0.000 0.295 308 V C 0.051 175.936 176.094 -0.349 0.000 1.041 308 V CA -0.312 61.652 62.300 -0.560 0.000 0.926 308 V CB 1.184 32.776 31.823 -0.385 0.000 0.992 308 V HN 0.989 nan 8.190 nan 0.000 0.457 309 H N 0.785 119.621 119.070 -0.391 0.000 2.713 309 H HA -0.224 4.331 4.556 -0.001 0.000 0.311 309 H C 1.782 177.019 175.328 -0.152 0.000 1.175 309 H CA 0.900 56.855 56.048 -0.154 0.000 1.143 309 H CB -0.394 29.397 29.762 0.049 0.000 1.434 309 H HN 0.734 nan 8.280 nan 0.000 0.418 310 K N 0.119 120.418 120.400 -0.169 0.000 2.113 310 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 310 K C 0.959 177.368 176.600 -0.319 0.000 1.047 310 K CA 1.984 58.095 56.287 -0.294 0.000 0.928 310 K CB -0.008 32.216 32.500 -0.460 0.000 0.716 310 K HN 0.673 nan 8.250 nan 0.000 0.446 311 H N -2.681 116.423 119.070 0.056 0.000 2.520 311 H HA 0.106 4.662 4.556 -0.001 0.000 0.284 311 H C -0.956 174.444 175.328 0.120 0.000 1.037 311 H CA -0.611 55.471 56.048 0.057 0.000 1.168 311 H CB 0.253 30.045 29.762 0.050 0.000 1.497 311 H HN 0.182 nan 8.280 nan 0.000 0.547 312 W N 1.072 122.352 121.300 -0.034 0.000 2.736 312 W HA 0.555 5.214 4.660 -0.001 0.000 0.335 312 W C -0.433 175.983 176.519 -0.170 0.000 1.059 312 W CA -1.032 56.245 57.345 -0.114 0.000 1.226 312 W CB 0.946 30.281 29.460 -0.209 0.000 1.416 312 W HN 0.039 nan 8.180 nan 0.000 0.505 313 A N 4.440 126.810 122.820 -0.750 0.000 2.154 313 A HA -0.305 4.014 4.320 -0.001 0.000 0.274 313 A C 1.052 178.376 177.584 -0.432 0.000 1.373 313 A CA 1.520 53.113 52.037 -0.741 0.000 0.751 313 A CB -1.383 16.938 19.000 -1.132 0.000 1.149 313 A HN 0.815 nan 8.150 nan 0.000 0.337 314 Q N 0.175 119.761 119.800 -0.356 0.000 2.515 314 Q HA -0.137 4.203 4.340 -0.001 0.000 0.212 314 Q C 1.643 177.465 176.000 -0.296 0.000 0.970 314 Q CA 0.794 56.430 55.803 -0.279 0.000 0.941 314 Q CB -0.137 28.457 28.738 -0.238 0.000 0.998 314 Q HN 1.030 nan 8.270 nan 0.000 0.518 315 N N 1.152 119.650 118.700 -0.336 0.000 2.550 315 N HA -0.045 4.694 4.740 -0.001 0.000 0.186 315 N C 0.414 175.814 175.510 -0.183 0.000 1.110 315 N CA 0.472 53.374 53.050 -0.247 0.000 0.912 315 N CB -0.147 38.257 38.487 -0.139 0.000 0.968 315 N HN 0.278 nan 8.380 nan 0.000 0.448 316 I N -3.282 117.175 120.570 -0.188 0.000 2.686 316 I HA 0.541 4.711 4.170 -0.001 0.000 0.295 316 I C -0.965 175.067 176.117 -0.142 0.000 1.114 316 I CA -1.457 59.754 61.300 -0.147 0.000 1.038 316 I CB 1.737 39.666 38.000 -0.118 0.000 1.238 316 I HN -0.253 nan 8.210 nan 0.000 0.420 317 I N 5.007 125.506 120.570 -0.118 0.000 2.377 317 I HA 0.691 4.861 4.170 -0.001 0.000 0.293 317 I C -0.751 175.300 176.117 -0.109 0.000 0.987 317 I CA -1.055 60.190 61.300 -0.092 0.000 1.185 317 I CB 1.908 39.866 38.000 -0.070 0.000 1.341 317 I HN 0.383 nan 8.210 nan 0.000 0.455 318 V N 4.570 124.371 119.914 -0.189 0.000 2.760 318 V HA 0.959 5.079 4.120 -0.001 0.000 0.309 318 V C 0.018 175.704 176.094 -0.680 0.000 1.077 318 V CA -0.147 61.825 62.300 -0.546 0.000 0.910 318 V CB 1.937 33.344 31.823 -0.692 0.000 1.008 318 V HN 1.007 nan 8.190 nan 0.000 0.424 319 G N 3.266 111.554 108.800 -0.854 0.000 2.322 319 G HA2 0.503 4.462 3.960 -0.001 0.000 0.295 319 G HA3 0.503 4.462 3.960 -0.001 0.000 0.295 319 G C -1.878 172.815 174.900 -0.344 0.000 1.369 319 G CA -0.667 43.945 45.100 -0.813 0.000 0.821 319 G HN 0.403 nan 8.290 nan 0.000 0.536 320 F N 0.433 120.281 119.950 -0.169 0.000 2.458 320 F HA 0.846 5.372 4.527 -0.001 0.000 0.330 320 F C 0.812 176.563 175.800 -0.082 0.000 1.082 320 F CA 0.231 58.160 58.000 -0.118 0.000 0.995 320 F CB 2.303 40.959 39.000 -0.574 0.000 1.170 320 F HN 0.858 nan 8.300 nan 0.000 0.478 321 A N 2.452 125.491 122.820 0.365 0.000 2.534 321 A HA 0.917 5.237 4.320 -0.001 0.000 0.300 321 A C -1.335 176.520 177.584 0.451 0.000 1.223 321 A CA -1.033 51.268 52.037 0.441 0.000 0.666 321 A CB 1.804 21.058 19.000 0.423 0.000 1.316 321 A HN 0.737 nan 8.150 nan 0.000 0.468 322 R N -0.580 120.132 120.500 0.354 0.000 2.621 322 R HA 0.677 5.017 4.340 -0.001 0.000 0.284 322 R C -1.768 174.648 176.300 0.193 0.000 0.998 322 R CA -0.368 55.890 56.100 0.263 0.000 0.895 322 R CB 2.054 32.487 30.300 0.220 0.000 1.195 322 R HN 0.586 nan 8.270 nan 0.000 0.450 323 I N 2.016 122.686 120.570 0.166 0.000 2.447 323 I HA 0.300 4.470 4.170 -0.001 0.000 0.287 323 I C 0.319 176.508 176.117 0.120 0.000 1.023 323 I CA -0.480 60.899 61.300 0.132 0.000 1.083 323 I CB 2.002 40.076 38.000 0.125 0.000 1.245 323 I HN 0.956 nan 8.210 nan 0.000 0.434 324 A N 4.604 127.484 122.820 0.101 0.000 2.822 324 A HA -0.127 4.192 4.320 -0.001 0.000 0.287 324 A C 1.492 179.142 177.584 0.110 0.000 1.479 324 A CA 1.149 53.241 52.037 0.091 0.000 0.779 324 A CB -1.888 17.163 19.000 0.084 0.000 1.022 324 A HN 1.890 nan 8.150 nan 0.000 0.532 325 G N -2.030 106.840 108.800 0.116 0.000 2.234 325 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.260 325 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.260 325 G C -0.028 174.970 174.900 0.163 0.000 0.987 325 G CA 0.761 45.938 45.100 0.128 0.000 0.625 325 G HN 1.366 nan 8.290 nan 0.000 0.532 326 N N 0.250 119.055 118.700 0.174 0.000 2.479 326 N HA 0.505 5.244 4.740 -0.001 0.000 0.285 326 N C 0.362 175.950 175.510 0.129 0.000 1.075 326 N CA -0.067 53.076 53.050 0.154 0.000 0.967 326 N CB 2.376 40.980 38.487 0.194 0.000 1.137 326 N HN 0.675 nan 8.380 nan 0.000 0.472 327 V N 1.119 121.081 119.914 0.080 0.000 2.715 327 V HA 0.511 4.630 4.120 -0.001 0.000 0.299 327 V C 0.269 176.498 176.094 0.225 0.000 1.054 327 V CA -0.361 62.059 62.300 0.200 0.000 1.077 327 V CB 0.565 32.508 31.823 0.200 0.000 0.972 327 V HN 0.416 nan 8.190 nan 0.000 0.484 328 V N 1.793 121.891 119.914 0.308 0.000 3.130 328 V HA 1.036 5.156 4.120 -0.001 0.000 0.310 328 V C 0.215 176.551 176.094 0.404 0.000 1.158 328 V CA -0.078 62.400 62.300 0.296 0.000 1.029 328 V CB 1.472 33.439 31.823 0.239 0.000 1.057 328 V HN 1.403 nan 8.190 nan 0.000 0.436 329 G N 1.585 110.606 108.800 0.369 0.000 2.416 329 G HA2 0.758 4.717 3.960 -0.001 0.000 0.329 329 G HA3 0.758 4.717 3.960 -0.001 0.000 0.329 329 G C -1.116 174.045 174.900 0.434 0.000 1.173 329 G CA -0.788 44.591 45.100 0.464 0.000 0.929 329 G HN 0.835 nan 8.290 nan 0.000 0.475 330 I N 1.154 121.995 120.570 0.451 0.000 2.509 330 I HA 0.400 4.570 4.170 -0.001 0.000 0.293 330 I C -0.715 175.515 176.117 0.188 0.000 1.020 330 I CA -1.082 60.372 61.300 0.257 0.000 1.088 330 I CB 2.604 40.666 38.000 0.104 0.000 1.267 330 I HN 0.085 nan 8.210 nan 0.000 0.430 331 V N 4.951 124.969 119.914 0.172 0.000 2.409 331 V HA 0.771 4.890 4.120 -0.001 0.000 0.290 331 V C -0.252 175.872 176.094 0.051 0.000 1.017 331 V CA -0.441 61.932 62.300 0.123 0.000 0.841 331 V CB 1.396 33.376 31.823 0.261 0.000 1.003 331 V HN 0.826 nan 8.190 nan 0.000 0.426 332 A N 3.946 126.748 122.820 -0.029 0.000 2.398 332 A HA 0.717 5.037 4.320 -0.001 0.000 0.301 332 A C -0.399 177.124 177.584 -0.101 0.000 1.041 332 A CA -0.805 51.186 52.037 -0.076 0.000 0.711 332 A CB 0.927 19.850 19.000 -0.128 0.000 1.240 332 A HN 0.837 nan 8.150 nan 0.000 0.420 333 N N 1.857 120.492 118.700 -0.107 0.000 2.454 333 N HA 0.175 4.915 4.740 -0.001 0.000 0.254 333 N C -0.246 175.163 175.510 -0.168 0.000 1.228 333 N CA 0.090 53.061 53.050 -0.132 0.000 0.900 333 N CB 0.499 38.904 38.487 -0.137 0.000 1.089 333 N HN 0.602 nan 8.380 nan 0.000 0.449 334 N N 1.939 120.529 118.700 -0.183 0.000 2.558 334 N HA 0.292 5.032 4.740 -0.001 0.000 0.242 334 N C -2.233 173.130 175.510 -0.245 0.000 0.979 334 N CA -2.415 50.503 53.050 -0.220 0.000 0.931 334 N CB 1.309 39.677 38.487 -0.199 0.000 1.122 334 N HN 0.270 nan 8.380 nan 0.000 0.508 335 P HA -0.061 nan 4.420 nan 0.000 0.221 335 P C 0.137 177.285 177.300 -0.253 0.000 1.145 335 P CA 1.168 64.059 63.100 -0.348 0.000 0.795 335 P CB 0.351 31.655 31.700 -0.661 0.000 0.775 336 E N -0.776 119.279 120.200 -0.243 0.000 2.502 336 E HA -0.000 4.349 4.350 -0.001 0.000 0.194 336 E C 0.075 176.583 176.600 -0.154 0.000 1.062 336 E CA 0.509 56.807 56.400 -0.170 0.000 0.867 336 E CB 0.033 29.643 29.700 -0.150 0.000 0.888 336 E HN 0.300 nan 8.360 nan 0.000 0.510 337 E N 0.255 120.345 120.200 -0.183 0.000 2.265 337 E HA 0.128 4.478 4.350 -0.001 0.000 0.262 337 E C -0.758 175.755 176.600 -0.144 0.000 0.889 337 E CA -0.798 55.444 56.400 -0.264 0.000 0.789 337 E CB 0.937 30.388 29.700 -0.415 0.000 1.221 337 E HN -0.012 nan 8.360 nan 0.000 0.414 338 F N 1.292 121.184 119.950 -0.097 0.000 3.091 338 F HA -0.219 4.308 4.527 -0.001 0.000 0.288 338 F C 1.301 177.040 175.800 -0.100 0.000 0.907 338 F CA 1.164 59.109 58.000 -0.092 0.000 1.028 338 F CB -2.320 36.619 39.000 -0.102 0.000 1.022 338 F HN 0.837 nan 8.300 nan 0.000 0.665 339 G N -0.733 108.107 108.800 0.067 0.000 2.337 339 G HA2 0.106 4.066 3.960 -0.001 0.000 0.290 339 G HA3 0.106 4.066 3.960 -0.001 0.000 0.290 339 G C 1.641 176.504 174.900 -0.061 0.000 1.003 339 G CA 1.433 46.524 45.100 -0.015 0.000 0.825 339 G HN 2.298 nan 8.290 nan 0.000 0.509 340 G N -2.209 106.547 108.800 -0.073 0.000 2.162 340 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.260 340 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.260 340 G C 0.575 175.413 174.900 -0.103 0.000 0.976 340 G CA 0.828 45.858 45.100 -0.117 0.000 0.655 340 G HN 1.680 nan 8.290 nan 0.000 0.533 341 S N 0.010 115.683 115.700 -0.046 0.000 2.562 341 S HA 0.494 4.964 4.470 -0.001 0.000 0.281 341 S C 0.555 175.104 174.600 -0.085 0.000 1.333 341 S CA 0.180 58.332 58.200 -0.081 0.000 1.052 341 S CB 1.319 64.498 63.200 -0.035 0.000 0.884 341 S HN 1.148 nan 8.310 nan 0.000 0.506 342 I N 2.083 122.519 120.570 -0.224 0.000 2.581 342 I HA 0.465 4.635 4.170 -0.001 0.000 0.288 342 I C -0.033 176.082 176.117 -0.003 0.000 1.047 342 I CA 0.096 61.291 61.300 -0.174 0.000 1.374 342 I CB 0.790 38.593 38.000 -0.329 0.000 1.423 342 I HN 0.429 nan 8.210 nan 0.000 0.549 343 D N 3.986 124.405 120.400 0.031 0.000 2.553 343 D HA 0.331 4.970 4.640 -0.001 0.000 0.249 343 D C 1.098 177.410 176.300 0.020 0.000 1.062 343 D CA -0.311 53.716 54.000 0.044 0.000 1.085 343 D CB 1.245 42.054 40.800 0.016 0.000 1.350 343 D HN 0.473 nan 8.370 nan 0.000 0.575 344 I N -0.887 119.656 120.570 -0.045 0.000 2.252 344 I HA -0.083 4.086 4.170 -0.001 0.000 0.245 344 I C 0.939 176.978 176.117 -0.130 0.000 1.102 344 I CA 1.425 62.661 61.300 -0.107 0.000 1.385 344 I CB -1.238 36.582 38.000 -0.300 0.000 1.064 344 I HN 0.158 nan 8.210 nan 0.000 0.414 345 D N 2.008 122.260 120.400 -0.246 0.000 2.097 345 D HA -0.009 4.631 4.640 -0.001 0.000 0.197 345 D C 2.421 178.298 176.300 -0.705 0.000 0.984 345 D CA 2.086 55.739 54.000 -0.577 0.000 0.826 345 D CB -0.166 40.097 40.800 -0.896 0.000 0.973 345 D HN 0.467 nan 8.370 nan 0.000 0.460 346 A N 1.131 123.676 122.820 -0.459 0.000 1.865 346 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 346 A C 2.319 179.820 177.584 -0.139 0.000 1.191 346 A CA 2.530 54.376 52.037 -0.318 0.000 0.623 346 A CB -1.006 17.881 19.000 -0.189 0.000 0.826 346 A HN 0.232 nan 8.150 nan 0.000 0.444 347 A N -0.267 122.536 122.820 -0.030 0.000 1.940 347 A HA -0.229 4.091 4.320 -0.001 0.000 0.219 347 A C 1.779 179.418 177.584 0.092 0.000 1.176 347 A CA 2.115 54.199 52.037 0.077 0.000 0.631 347 A CB -0.622 18.474 19.000 0.161 0.000 0.814 347 A HN 0.486 nan 8.150 nan 0.000 0.446 348 D N -0.762 119.695 120.400 0.095 0.000 2.123 348 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 348 D C 1.925 178.360 176.300 0.224 0.000 0.976 348 D CA 1.479 55.597 54.000 0.196 0.000 0.831 348 D CB -0.221 40.778 40.800 0.331 0.000 0.974 348 D HN 0.619 nan 8.370 nan 0.000 0.469 349 K N 0.640 121.120 120.400 0.133 0.000 2.026 349 K HA -0.110 4.210 4.320 -0.001 0.000 0.208 349 K C 1.926 178.652 176.600 0.210 0.000 1.048 349 K CA 1.497 57.911 56.287 0.211 0.000 0.929 349 K CB -0.029 32.418 32.500 -0.088 0.000 0.713 349 K HN 0.028 nan 8.250 nan 0.000 0.439 350 A N 0.755 123.639 122.820 0.106 0.000 1.898 350 A HA 0.063 4.382 4.320 -0.001 0.000 0.214 350 A C 2.320 179.972 177.584 0.115 0.000 1.183 350 A CA 1.393 53.501 52.037 0.117 0.000 0.622 350 A CB -0.742 18.294 19.000 0.061 0.000 0.824 350 A HN 0.473 nan 8.150 nan 0.000 0.444 351 A N 0.016 122.889 122.820 0.088 0.000 1.883 351 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 351 A C 2.231 179.866 177.584 0.085 0.000 1.186 351 A CA 2.038 54.107 52.037 0.054 0.000 0.624 351 A CB -0.451 18.595 19.000 0.076 0.000 0.822 351 A HN 0.512 nan 8.150 nan 0.000 0.444 352 R N -1.975 118.617 120.500 0.152 0.000 2.115 352 R HA -0.037 4.302 4.340 -0.001 0.000 0.226 352 R C 1.830 178.247 176.300 0.195 0.000 1.100 352 R CA 1.372 57.567 56.100 0.158 0.000 0.980 352 R CB -0.418 29.992 30.300 0.183 0.000 0.875 352 R HN 0.512 nan 8.270 nan 0.000 0.445 353 F N 0.573 120.576 119.950 0.088 0.000 2.146 353 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 353 F C 1.623 177.507 175.800 0.141 0.000 1.096 353 F CA 1.287 59.349 58.000 0.104 0.000 1.275 353 F CB -0.131 38.895 39.000 0.043 0.000 1.008 353 F HN -0.043 nan 8.300 nan 0.000 0.480 354 I N 0.318 120.895 120.570 0.012 0.000 2.179 354 I HA -0.312 3.858 4.170 -0.001 0.000 0.242 354 I C 2.555 178.616 176.117 -0.093 0.000 1.088 354 I CA 1.460 62.669 61.300 -0.152 0.000 1.357 354 I CB -0.451 37.346 38.000 -0.338 0.000 1.051 354 I HN 0.054 nan 8.210 nan 0.000 0.409 355 R N -0.116 120.376 120.500 -0.012 0.000 2.081 355 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 355 R C 2.360 178.679 176.300 0.032 0.000 1.131 355 R CA 1.705 57.816 56.100 0.019 0.000 0.960 355 R CB -0.610 29.723 30.300 0.054 0.000 0.856 355 R HN 0.280 nan 8.270 nan 0.000 0.436 356 F N 1.130 121.063 119.950 -0.028 0.000 2.102 356 F HA -0.268 4.259 4.527 0.000 0.000 0.298 356 F C 2.292 178.167 175.800 0.125 0.000 1.105 356 F CA 1.340 59.387 58.000 0.079 0.000 1.239 356 F CB -0.459 38.573 39.000 0.053 0.000 0.991 356 F HN -0.037 nan 8.300 nan 0.000 0.474 357 C N 0.505 119.830 119.300 0.042 0.000 2.413 357 C HA -0.227 4.233 4.460 -0.001 0.000 0.276 357 C C 2.580 177.533 174.990 -0.062 0.000 1.236 357 C CA 1.768 60.777 59.018 -0.015 0.000 1.735 357 C CB -1.341 26.312 27.740 -0.144 0.000 2.031 357 C HN 0.687 nan 8.230 nan 0.000 0.474 358 D N 0.538 120.893 120.400 -0.075 0.000 2.117 358 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 358 D C 2.106 178.314 176.300 -0.153 0.000 0.987 358 D CA 1.564 55.521 54.000 -0.071 0.000 0.829 358 D CB -0.132 40.642 40.800 -0.043 0.000 0.961 358 D HN 0.405 nan 8.370 nan 0.000 0.460 359 A N -0.668 121.993 122.820 -0.265 0.000 1.972 359 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 359 A C 1.357 178.507 177.584 -0.723 0.000 1.169 359 A CA 0.797 52.536 52.037 -0.497 0.000 0.635 359 A CB -0.660 17.962 19.000 -0.630 0.000 0.810 359 A HN 0.362 nan 8.150 nan 0.000 0.446 360 F N -0.064 119.690 119.950 -0.326 0.000 2.837 360 F HA 0.221 4.748 4.527 -0.000 0.000 0.298 360 F C 0.245 175.955 175.800 -0.151 0.000 1.161 360 F CA -0.304 57.533 58.000 -0.273 0.000 1.353 360 F CB -0.680 38.052 39.000 -0.446 0.000 0.951 360 F HN 0.266 nan 8.300 nan 0.000 0.508 361 N N 1.034 119.718 118.700 -0.026 0.000 2.714 361 N HA -0.243 4.497 4.740 -0.001 0.000 0.252 361 N C -0.806 174.733 175.510 0.049 0.000 1.014 361 N CA 0.394 53.452 53.050 0.013 0.000 0.735 361 N CB -1.447 37.052 38.487 0.020 0.000 0.924 361 N HN 0.384 nan 8.380 nan 0.000 0.540 362 I N -0.015 120.595 120.570 0.067 0.000 2.330 362 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 362 I C -2.025 174.165 176.117 0.120 0.000 1.001 362 I CA -2.227 59.143 61.300 0.116 0.000 1.193 362 I CB 1.415 39.532 38.000 0.195 0.000 1.345 362 I HN -0.166 nan 8.210 nan 0.000 0.461 363 P HA 0.086 nan 4.420 nan 0.000 0.266 363 P C -0.933 176.469 177.300 0.171 0.000 1.193 363 P CA 0.090 63.273 63.100 0.139 0.000 0.770 363 P CB 0.522 32.306 31.700 0.139 0.000 0.836 364 L N 3.691 125.022 121.223 0.181 0.000 2.325 364 L HA 0.480 4.819 4.340 -0.001 0.000 0.281 364 L C -0.067 176.938 176.870 0.225 0.000 1.004 364 L CA -0.419 54.561 54.840 0.232 0.000 0.823 364 L CB 0.979 43.212 42.059 0.291 0.000 1.236 364 L HN 0.242 nan 8.230 nan 0.000 0.415 365 I N 2.230 122.933 120.570 0.222 0.000 2.362 365 I HA 0.293 4.463 4.170 -0.001 0.000 0.289 365 I C -0.178 176.033 176.117 0.156 0.000 0.994 365 I CA -0.152 61.246 61.300 0.165 0.000 1.158 365 I CB 1.911 39.992 38.000 0.135 0.000 1.315 365 I HN 0.508 nan 8.210 nan 0.000 0.451 366 S N 7.186 122.949 115.700 0.105 0.000 2.462 366 S HA 0.593 5.062 4.470 -0.001 0.000 0.294 366 S C -0.345 174.249 174.600 -0.011 0.000 1.144 366 S CA -0.574 57.668 58.200 0.070 0.000 1.088 366 S CB 0.990 64.191 63.200 0.001 0.000 1.009 366 S HN 0.356 nan 8.310 nan 0.000 0.484 367 L N 3.887 125.084 121.223 -0.043 0.000 2.294 367 L HA 0.545 4.885 4.340 -0.001 0.000 0.283 367 L C -0.906 175.886 176.870 -0.130 0.000 1.015 367 L CA -0.775 53.990 54.840 -0.125 0.000 0.831 367 L CB 1.367 43.339 42.059 -0.146 0.000 1.217 367 L HN 0.317 nan 8.230 nan 0.000 0.420 368 V N 1.907 121.725 119.914 -0.159 0.000 2.435 368 V HA 0.457 4.576 4.120 -0.001 0.000 0.290 368 V C -0.632 175.376 176.094 -0.145 0.000 1.030 368 V CA -0.310 61.912 62.300 -0.130 0.000 0.881 368 V CB 1.843 33.612 31.823 -0.090 0.000 0.983 368 V HN 0.684 nan 8.190 nan 0.000 0.445 369 D N 2.267 122.589 120.400 -0.130 0.000 2.826 369 D HA 0.227 4.867 4.640 -0.001 0.000 0.239 369 D C -0.844 175.354 176.300 -0.170 0.000 1.329 369 D CA 0.015 53.935 54.000 -0.133 0.000 0.854 369 D CB 1.168 41.934 40.800 -0.057 0.000 1.494 369 D HN 0.578 nan 8.370 nan 0.000 0.540 370 T N 1.950 116.377 114.554 -0.211 0.000 2.921 370 T HA 0.495 4.844 4.350 -0.001 0.000 0.297 370 T C -2.259 172.254 174.700 -0.311 0.000 1.013 370 T CA -1.709 60.258 62.100 -0.222 0.000 0.990 370 T CB 1.927 70.684 68.868 -0.185 0.000 1.023 370 T HN -0.022 nan 8.240 nan 0.000 0.447 371 P HA 0.312 nan 4.420 nan 0.000 0.235 371 P C 0.815 178.125 177.300 0.016 0.000 1.177 371 P CA 0.674 63.657 63.100 -0.195 0.000 0.785 371 P CB 0.376 32.035 31.700 -0.068 0.000 0.885 372 G N -1.028 107.720 108.800 -0.087 0.000 2.292 372 G HA2 0.045 4.005 3.960 -0.001 0.000 0.194 372 G HA3 0.045 4.005 3.960 -0.001 0.000 0.194 372 G C -1.762 172.969 174.900 -0.281 0.000 1.329 372 G CA -0.788 44.260 45.100 -0.086 0.000 1.100 372 G HN 0.001 nan 8.290 nan 0.000 0.470 373 Y N -0.504 119.808 120.300 0.020 0.000 2.534 373 Y HA 0.589 5.138 4.550 -0.001 0.000 0.329 373 Y C 0.921 176.797 175.900 -0.039 0.000 1.154 373 Y CA -0.742 57.356 58.100 -0.004 0.000 1.192 373 Y CB 1.894 40.355 38.460 0.002 0.000 1.275 373 Y HN 0.322 nan 8.280 nan 0.000 0.491 374 V N 5.396 125.360 119.914 0.085 0.000 2.446 374 V HA 0.085 4.204 4.120 -0.001 0.000 0.276 374 V C -1.710 174.360 176.094 -0.041 0.000 1.030 374 V CA -1.331 60.931 62.300 -0.062 0.000 1.033 374 V CB -0.265 31.446 31.823 -0.187 0.000 0.993 374 V HN 0.570 nan 8.190 nan 0.000 0.477 375 P HA 0.542 nan 4.420 nan 0.000 0.274 375 P C 0.011 177.254 177.300 -0.095 0.000 1.256 375 P CA 0.162 63.230 63.100 -0.054 0.000 0.795 375 P CB 1.284 32.955 31.700 -0.048 0.000 1.038 376 G N -1.306 107.438 108.800 -0.093 0.000 2.535 376 G HA2 -0.065 3.894 3.960 -0.001 0.000 0.662 376 G HA3 -0.065 3.894 3.960 -0.001 0.000 0.662 376 G C 0.328 175.131 174.900 -0.162 0.000 1.417 376 G CA -0.052 44.970 45.100 -0.131 0.000 0.866 376 G HN 0.528 nan 8.290 nan 0.000 0.647 377 T N -0.235 114.171 114.554 -0.246 0.000 2.962 377 T HA -0.076 4.274 4.350 -0.001 0.000 0.270 377 T C 1.866 176.238 174.700 -0.546 0.000 1.088 377 T CA 2.337 64.165 62.100 -0.453 0.000 1.127 377 T CB -0.222 68.283 68.868 -0.605 0.000 0.883 377 T HN 0.552 nan 8.240 nan 0.000 0.493 378 D N 0.324 120.527 120.400 -0.328 0.000 2.097 378 D HA -0.078 4.561 4.640 -0.001 0.000 0.195 378 D C 2.305 178.553 176.300 -0.087 0.000 0.989 378 D CA 1.131 55.014 54.000 -0.194 0.000 0.827 378 D CB -0.077 40.639 40.800 -0.141 0.000 0.966 378 D HN 0.298 nan 8.370 nan 0.000 0.456 379 Q N 0.155 119.899 119.800 -0.092 0.000 2.050 379 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 379 Q C 2.123 178.124 176.000 0.001 0.000 0.980 379 Q CA 0.927 56.699 55.803 -0.053 0.000 0.840 379 Q CB -0.233 28.469 28.738 -0.061 0.000 0.898 379 Q HN 0.451 nan 8.270 nan 0.000 0.424 380 E N -0.034 120.175 120.200 0.015 0.000 2.077 380 E HA -0.154 4.196 4.350 -0.001 0.000 0.193 380 E C 1.969 178.702 176.600 0.223 0.000 0.989 380 E CA 0.884 57.341 56.400 0.095 0.000 0.800 380 E CB -0.239 29.523 29.700 0.103 0.000 0.746 380 E HN 0.398 nan 8.360 nan 0.000 0.452 381 Y N 0.956 121.247 120.300 -0.014 0.000 2.274 381 Y HA -0.080 4.469 4.550 -0.001 0.000 0.290 381 Y C 1.908 177.811 175.900 0.005 0.000 1.145 381 Y CA 0.835 58.932 58.100 -0.005 0.000 1.203 381 Y CB -0.179 38.275 38.460 -0.009 0.000 0.984 381 Y HN -0.022 nan 8.280 nan 0.000 0.533 382 K N -0.587 119.908 120.400 0.157 0.000 2.417 382 K HA 0.246 4.566 4.320 -0.001 0.000 0.196 382 K C 0.895 177.557 176.600 0.103 0.000 1.023 382 K CA 0.504 56.842 56.287 0.084 0.000 1.122 382 K CB -0.010 32.492 32.500 0.003 0.000 0.850 382 K HN 0.285 nan 8.250 nan 0.000 0.521 383 G N 2.265 111.144 108.800 0.131 0.000 2.289 383 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.280 383 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.280 383 G C 0.563 175.605 174.900 0.236 0.000 1.089 383 G CA 0.109 45.318 45.100 0.181 0.000 0.939 383 G HN 0.354 nan 8.290 nan 0.000 0.499 384 I N -0.110 120.517 120.570 0.095 0.000 2.423 384 I HA -0.105 4.064 4.170 -0.001 0.000 0.254 384 I C 2.384 178.513 176.117 0.020 0.000 1.151 384 I CA 1.526 62.856 61.300 0.051 0.000 1.421 384 I CB -0.178 37.805 38.000 -0.028 0.000 1.079 384 I HN 0.539 nan 8.210 nan 0.000 0.431 385 I N 0.985 121.560 120.570 0.008 0.000 2.226 385 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 385 I C 2.621 178.734 176.117 -0.007 0.000 1.100 385 I CA 1.837 63.118 61.300 -0.031 0.000 1.374 385 I CB -0.506 37.484 38.000 -0.017 0.000 1.057 385 I HN 0.358 nan 8.210 nan 0.000 0.413 386 R N -0.232 120.281 120.500 0.022 0.000 2.140 386 R HA -0.023 4.317 4.340 -0.001 0.000 0.213 386 R C 1.993 178.256 176.300 -0.062 0.000 1.059 386 R CA 0.845 56.921 56.100 -0.039 0.000 1.000 386 R CB -0.648 29.596 30.300 -0.094 0.000 0.910 386 R HN 0.320 nan 8.270 nan 0.000 0.455 387 H N 0.887 119.959 119.070 0.004 0.000 2.389 387 H HA 0.086 4.642 4.556 -0.001 0.000 0.299 387 H C 2.242 177.594 175.328 0.040 0.000 1.081 387 H CA 1.897 57.960 56.048 0.025 0.000 1.345 387 H CB -0.238 29.544 29.762 0.034 0.000 1.393 387 H HN 0.466 nan 8.280 nan 0.000 0.520 388 G N 0.035 108.919 108.800 0.140 0.000 2.443 388 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.219 388 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.219 388 G C 1.829 176.796 174.900 0.113 0.000 1.131 388 G CA 0.645 45.816 45.100 0.120 0.000 0.775 388 G HN 0.508 nan 8.290 nan 0.000 0.547 389 A N 0.825 123.685 122.820 0.067 0.000 2.067 389 A HA 0.056 4.375 4.320 -0.001 0.000 0.219 389 A C 2.245 179.905 177.584 0.126 0.000 1.158 389 A CA 1.691 53.779 52.037 0.086 0.000 0.661 389 A CB -0.265 18.767 19.000 0.054 0.000 0.801 389 A HN 0.397 nan 8.150 nan 0.000 0.452 390 K N -0.689 119.767 120.400 0.094 0.000 2.063 390 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 390 K C 1.988 178.674 176.600 0.143 0.000 1.048 390 K CA 1.793 58.133 56.287 0.088 0.000 0.928 390 K CB -0.314 32.213 32.500 0.045 0.000 0.713 390 K HN 0.507 nan 8.250 nan 0.000 0.442 391 M N 0.635 120.322 119.600 0.145 0.000 2.117 391 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 391 M C 2.123 178.553 176.300 0.217 0.000 1.065 391 M CA 1.545 56.930 55.300 0.141 0.000 1.114 391 M CB -0.325 32.390 32.600 0.190 0.000 1.361 391 M HN 0.112 nan 8.290 nan 0.000 0.408 392 L N -1.621 119.741 121.223 0.231 0.000 2.083 392 L HA -0.234 4.106 4.340 -0.001 0.000 0.209 392 L C 2.495 179.485 176.870 0.199 0.000 1.083 392 L CA 1.437 56.410 54.840 0.221 0.000 0.752 392 L CB -0.812 41.346 42.059 0.165 0.000 0.899 392 L HN 0.256 nan 8.230 nan 0.000 0.433 393 Y N 0.501 120.849 120.300 0.080 0.000 2.163 393 Y HA -0.250 4.299 4.550 -0.001 0.000 0.288 393 Y C 2.575 178.503 175.900 0.047 0.000 1.136 393 Y CA 1.413 59.545 58.100 0.053 0.000 1.147 393 Y CB -0.127 38.350 38.460 0.029 0.000 0.987 393 Y HN 0.095 nan 8.280 nan 0.000 0.509 394 A N 0.062 123.055 122.820 0.288 0.000 1.883 394 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 394 A C 2.155 179.755 177.584 0.027 0.000 1.186 394 A CA 1.905 54.015 52.037 0.122 0.000 0.624 394 A CB -1.508 17.473 19.000 -0.031 0.000 0.822 394 A HN 0.602 nan 8.150 nan 0.000 0.444 395 F N -0.160 119.834 119.950 0.075 0.000 2.084 395 F HA -0.109 4.417 4.527 -0.001 0.000 0.296 395 F C 2.888 178.682 175.800 -0.011 0.000 1.111 395 F CA 0.845 58.867 58.000 0.036 0.000 1.224 395 F CB -0.216 38.805 39.000 0.034 0.000 0.991 395 F HN 0.288 nan 8.300 nan 0.000 0.471 396 A N -0.216 122.695 122.820 0.152 0.000 1.908 396 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 396 A C 2.056 179.600 177.584 -0.067 0.000 1.181 396 A CA 2.050 54.091 52.037 0.007 0.000 0.627 396 A CB -0.914 18.043 19.000 -0.071 0.000 0.818 396 A HN 0.508 nan 8.150 nan 0.000 0.445 397 E N 0.279 120.399 120.200 -0.133 0.000 2.051 397 E HA 0.029 4.378 4.350 -0.001 0.000 0.192 397 E C 1.106 177.687 176.600 -0.031 0.000 0.991 397 E CA 0.523 56.841 56.400 -0.137 0.000 0.799 397 E CB -0.321 29.311 29.700 -0.112 0.000 0.748 397 E HN 0.552 nan 8.360 nan 0.000 0.449 398 A N 0.537 123.369 122.820 0.020 0.000 2.565 398 A HA -0.008 4.311 4.320 -0.001 0.000 0.237 398 A C 0.943 178.551 177.584 0.040 0.000 1.053 398 A CA 0.928 52.988 52.037 0.037 0.000 0.755 398 A CB 0.133 19.180 19.000 0.078 0.000 0.980 398 A HN 0.483 nan 8.150 nan 0.000 0.506 399 T N -0.407 114.162 114.554 0.025 0.000 3.003 399 T HA 0.311 4.661 4.350 -0.001 0.000 0.261 399 T C 0.623 175.348 174.700 0.040 0.000 1.003 399 T CA 0.455 62.572 62.100 0.027 0.000 0.917 399 T CB -1.214 67.661 68.868 0.011 0.000 1.084 399 T HN 1.288 nan 8.240 nan 0.000 0.522 400 V N -0.422 119.519 119.914 0.045 0.000 3.376 400 V HA 0.420 4.540 4.120 -0.001 0.000 0.303 400 V C -2.763 173.378 176.094 0.079 0.000 1.100 400 V CA -2.190 60.144 62.300 0.058 0.000 1.126 400 V CB -0.425 31.434 31.823 0.061 0.000 1.085 400 V HN -0.018 nan 8.190 nan 0.000 0.480 401 P HA 0.293 nan 4.420 nan 0.000 0.267 401 P C -0.895 176.471 177.300 0.111 0.000 1.205 401 P CA 0.280 63.435 63.100 0.092 0.000 0.765 401 P CB 0.222 31.980 31.700 0.096 0.000 0.828 402 K N 3.549 124.009 120.400 0.101 0.000 2.507 402 K HA 0.592 4.911 4.320 -0.001 0.000 0.252 402 K C -0.674 175.969 176.600 0.072 0.000 0.943 402 K CA -0.439 55.912 56.287 0.108 0.000 0.808 402 K CB 1.761 34.326 32.500 0.108 0.000 1.142 402 K HN 0.380 nan 8.250 nan 0.000 0.426 403 I N 1.886 122.510 120.570 0.089 0.000 2.533 403 I HA 0.283 4.452 4.170 -0.001 0.000 0.290 403 I C -0.543 175.614 176.117 0.067 0.000 1.056 403 I CA -0.745 60.613 61.300 0.097 0.000 1.057 403 I CB 2.479 40.578 38.000 0.165 0.000 1.240 403 I HN 0.477 nan 8.210 nan 0.000 0.423 404 T N 5.220 119.794 114.554 0.032 0.000 2.823 404 T HA 0.523 4.873 4.350 -0.001 0.000 0.279 404 T C -0.404 174.332 174.700 0.060 0.000 0.998 404 T CA -0.505 61.590 62.100 -0.008 0.000 0.994 404 T CB 2.011 70.816 68.868 -0.105 0.000 0.960 404 T HN 0.197 nan 8.240 nan 0.000 0.448 405 V N 4.696 124.620 119.914 0.017 0.000 2.349 405 V HA 0.392 4.512 4.120 -0.001 0.000 0.284 405 V C -0.128 175.871 176.094 -0.158 0.000 1.014 405 V CA -0.762 61.537 62.300 -0.002 0.000 0.826 405 V CB 1.081 32.897 31.823 -0.011 0.000 1.009 405 V HN 0.827 nan 8.190 nan 0.000 0.431 406 I N 5.359 125.852 120.570 -0.128 0.000 2.363 406 I HA 0.124 4.294 4.170 -0.001 0.000 0.292 406 I C 1.199 177.103 176.117 -0.355 0.000 1.075 406 I CA 0.209 61.408 61.300 -0.169 0.000 1.333 406 I CB 1.558 39.532 38.000 -0.043 0.000 1.415 406 I HN 0.571 nan 8.210 nan 0.000 0.502 407 V N 6.274 125.873 119.914 -0.525 0.000 2.725 407 V HA 0.101 4.220 4.120 -0.001 0.000 0.247 407 V C 1.411 177.334 176.094 -0.285 0.000 1.058 407 V CA 1.200 63.008 62.300 -0.820 0.000 1.080 407 V CB 0.125 31.267 31.823 -1.136 0.000 0.713 407 V HN 0.945 nan 8.190 nan 0.000 0.465 408 R N -0.597 119.804 120.500 -0.166 0.000 2.868 408 R HA 0.380 4.720 4.340 -0.001 0.000 0.094 408 R C -0.388 175.868 176.300 -0.073 0.000 0.704 408 R CA -0.660 55.406 56.100 -0.056 0.000 0.526 408 R CB 0.409 30.710 30.300 0.003 0.000 0.443 408 R HN 0.235 nan 8.270 nan 0.000 0.332 409 K N 0.800 121.116 120.400 -0.140 0.000 2.295 409 K HA 0.187 4.506 4.320 -0.001 0.000 0.270 409 K C -0.696 175.731 176.600 -0.288 0.000 1.011 409 K CA 0.354 56.441 56.287 -0.332 0.000 0.953 409 K CB 1.233 33.372 32.500 -0.602 0.000 0.956 409 K HN 0.192 nan 8.250 nan 0.000 0.477 410 S N 2.468 117.998 115.700 -0.283 0.000 2.417 410 S HA 0.265 4.735 4.470 -0.001 0.000 0.189 410 S C -1.806 172.865 174.600 0.117 0.000 1.005 410 S CA -0.709 57.473 58.200 -0.029 0.000 1.116 410 S CB -0.054 63.246 63.200 0.166 0.000 1.343 410 S HN 0.409 nan 8.310 nan 0.000 0.406 411 Y N 1.266 121.581 120.300 0.024 0.000 2.446 411 Y HA 0.736 5.285 4.550 -0.001 0.000 0.338 411 Y C 1.334 177.277 175.900 0.071 0.000 1.055 411 Y CA -0.419 57.686 58.100 0.008 0.000 1.101 411 Y CB 0.689 39.152 38.460 0.006 0.000 1.221 411 Y HN 0.756 nan 8.280 nan 0.000 0.460 412 G N 1.333 110.270 108.800 0.228 0.000 2.578 412 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.313 412 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.313 412 G C 1.337 176.386 174.900 0.248 0.000 1.324 412 G CA 0.596 45.814 45.100 0.197 0.000 0.955 412 G HN 1.248 nan 8.290 nan 0.000 0.541 413 G N -0.384 108.570 108.800 0.257 0.000 2.469 413 G HA2 0.110 4.070 3.960 -0.001 0.000 0.220 413 G HA3 0.110 4.070 3.960 -0.001 0.000 0.220 413 G C 2.129 177.235 174.900 0.344 0.000 1.136 413 G CA 2.996 48.278 45.100 0.304 0.000 0.759 413 G HN 1.865 nan 8.290 nan 0.000 0.562 414 A N -0.154 122.832 122.820 0.277 0.000 2.015 414 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 414 A C 2.037 179.665 177.584 0.072 0.000 1.163 414 A CA 1.717 53.760 52.037 0.010 0.000 0.646 414 A CB -0.707 18.115 19.000 -0.295 0.000 0.806 414 A HN 0.628 nan 8.150 nan 0.000 0.448 415 H N 0.161 119.258 119.070 0.045 0.000 2.353 415 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 415 H C 1.858 177.203 175.328 0.029 0.000 1.090 415 H CA 1.968 58.035 56.048 0.032 0.000 1.327 415 H CB -0.086 29.721 29.762 0.075 0.000 1.383 415 H HN 0.488 nan 8.280 nan 0.000 0.508 416 I N 1.027 121.575 120.570 -0.036 0.000 2.252 416 I HA -0.176 3.994 4.170 -0.001 0.000 0.245 416 I C 2.982 179.074 176.117 -0.041 0.000 1.102 416 I CA 0.901 62.141 61.300 -0.100 0.000 1.385 416 I CB -0.458 37.569 38.000 0.044 0.000 1.064 416 I HN 0.250 nan 8.210 nan 0.000 0.414 417 A N 0.481 123.352 122.820 0.084 0.000 2.125 417 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 417 A C 2.155 179.859 177.584 0.200 0.000 1.156 417 A CA 1.220 53.370 52.037 0.187 0.000 0.671 417 A CB -0.348 18.806 19.000 0.255 0.000 0.794 417 A HN 0.307 nan 8.150 nan 0.000 0.459 418 M N -0.875 118.725 119.600 -0.000 0.000 2.561 418 M HA 0.159 4.639 4.480 -0.001 0.000 0.238 418 M C 0.539 176.534 176.300 -0.509 0.000 1.131 418 M CA 0.491 55.753 55.300 -0.064 0.000 1.046 418 M CB -0.962 31.594 32.600 -0.073 0.000 1.532 418 M HN 0.463 nan 8.290 nan 0.000 0.497 419 S N 1.168 116.496 115.700 -0.620 0.000 2.918 419 S HA -0.055 4.415 4.470 -0.001 0.000 0.837 419 S C -0.479 173.849 174.600 -0.453 0.000 0.719 419 S CA -0.230 57.492 58.200 -0.795 0.000 1.551 419 S CB -1.080 61.227 63.200 -1.490 0.000 1.093 419 S HN 0.517 nan 8.310 nan 0.000 0.622 420 I N 2.020 122.393 120.570 -0.328 0.000 3.067 420 I HA 0.610 4.779 4.170 -0.001 0.000 0.312 420 I C 1.310 177.338 176.117 -0.148 0.000 1.073 420 I CA -1.312 59.843 61.300 -0.242 0.000 1.016 420 I CB 1.136 38.974 38.000 -0.270 0.000 1.227 420 I HN 0.476 nan 8.210 nan 0.000 0.456 421 K N 1.403 121.745 120.400 -0.098 0.000 2.034 421 K HA -0.178 4.142 4.320 -0.001 0.000 0.214 421 K C 2.076 178.651 176.600 -0.042 0.000 1.051 421 K CA 2.555 58.803 56.287 -0.064 0.000 0.931 421 K CB -0.391 32.081 32.500 -0.046 0.000 0.715 421 K HN 0.864 nan 8.250 nan 0.000 0.446 422 S N 1.121 116.805 115.700 -0.028 0.000 2.440 422 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 422 S C 1.834 176.425 174.600 -0.016 0.000 1.010 422 S CA 1.014 59.208 58.200 -0.011 0.000 0.972 422 S CB -0.218 62.986 63.200 0.006 0.000 0.774 422 S HN 0.209 nan 8.310 nan 0.000 0.501 423 L N 1.214 122.416 121.223 -0.036 0.000 2.509 423 L HA 0.422 4.762 4.340 -0.001 0.000 0.222 423 L C 1.463 178.321 176.870 -0.021 0.000 1.123 423 L CA 1.080 55.903 54.840 -0.027 0.000 0.856 423 L CB -0.084 41.949 42.059 -0.043 0.000 0.985 423 L HN 0.566 nan 8.230 nan 0.000 0.456 424 G N -1.579 107.202 108.800 -0.032 0.000 2.151 424 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.140 424 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.140 424 G C 0.329 175.211 174.900 -0.029 0.000 1.020 424 G CA -0.203 44.888 45.100 -0.015 0.000 0.688 424 G HN 0.647 nan 8.290 nan 0.000 0.500 425 A N 0.361 123.136 122.820 -0.075 0.000 2.450 425 A HA 0.561 4.881 4.320 -0.001 0.000 0.255 425 A C 1.202 178.757 177.584 -0.047 0.000 1.096 425 A CA 0.679 52.663 52.037 -0.089 0.000 0.778 425 A CB 0.347 19.259 19.000 -0.146 0.000 1.031 425 A HN 0.194 nan 8.150 nan 0.000 0.494 426 D N 0.760 121.150 120.400 -0.016 0.000 2.123 426 D HA 0.017 4.657 4.640 -0.001 0.000 0.200 426 D C -0.069 176.218 176.300 -0.022 0.000 0.976 426 D CA 1.406 55.406 54.000 -0.000 0.000 0.831 426 D CB 0.061 40.881 40.800 0.034 0.000 0.974 426 D HN 0.283 nan 8.370 nan 0.000 0.469 427 L N 0.367 121.573 121.223 -0.028 0.000 2.431 427 L HA 0.360 4.699 4.340 -0.001 0.000 0.266 427 L C -0.747 176.018 176.870 -0.175 0.000 0.978 427 L CA -0.974 53.803 54.840 -0.105 0.000 0.822 427 L CB 2.430 44.524 42.059 0.058 0.000 1.310 427 L HN -0.329 nan 8.230 nan 0.000 0.409 428 V N 3.707 123.395 119.914 -0.377 0.000 2.483 428 V HA 0.549 4.668 4.120 -0.001 0.000 0.297 428 V C -1.091 174.716 176.094 -0.480 0.000 1.027 428 V CA -0.768 61.363 62.300 -0.281 0.000 0.855 428 V CB 1.630 33.355 31.823 -0.164 0.000 0.995 428 V HN 0.550 nan 8.190 nan 0.000 0.424 429 Y N 2.031 122.343 120.300 0.020 0.000 2.562 429 Y HA 0.866 5.416 4.550 -0.001 0.000 0.343 429 Y C 0.290 176.217 175.900 0.044 0.000 1.025 429 Y CA -0.809 57.319 58.100 0.048 0.000 1.082 429 Y CB 2.375 40.884 38.460 0.082 0.000 1.264 429 Y HN 0.732 nan 8.280 nan 0.000 0.478 430 A N 1.055 124.016 122.820 0.234 0.000 2.455 430 A HA 0.643 4.963 4.320 -0.001 0.000 0.300 430 A C -1.869 175.884 177.584 0.282 0.000 1.040 430 A CA -0.752 51.380 52.037 0.158 0.000 0.697 430 A CB 0.691 19.719 19.000 0.047 0.000 1.265 430 A HN 0.640 nan 8.150 nan 0.000 0.407 431 W N 1.844 123.141 121.300 -0.005 0.000 2.129 431 W HA 0.431 5.090 4.660 -0.001 0.000 0.349 431 W C -1.934 174.556 176.519 -0.049 0.000 1.279 431 W CA -1.579 55.755 57.345 -0.020 0.000 1.306 431 W CB -0.142 29.302 29.460 -0.027 0.000 1.140 431 W HN 0.500 nan 8.180 nan 0.000 0.613 432 P HA -0.149 nan 4.420 nan 0.000 0.221 432 P C 1.304 178.668 177.300 0.107 0.000 1.145 432 P CA 2.366 65.522 63.100 0.093 0.000 0.795 432 P CB 0.019 31.783 31.700 0.107 0.000 0.775 433 T N -3.986 110.667 114.554 0.166 0.000 3.148 433 T HA 0.313 4.662 4.350 -0.001 0.000 0.253 433 T C 0.949 175.710 174.700 0.101 0.000 1.134 433 T CA -0.098 62.084 62.100 0.137 0.000 1.051 433 T CB -0.662 68.306 68.868 0.165 0.000 0.959 433 T HN 0.022 nan 8.240 nan 0.000 0.525 434 A N 1.309 124.181 122.820 0.088 0.000 2.483 434 A HA 0.393 4.712 4.320 -0.001 0.000 0.238 434 A C 0.290 177.904 177.584 0.050 0.000 1.070 434 A CA -0.264 51.795 52.037 0.037 0.000 0.770 434 A CB 0.029 19.041 19.000 0.019 0.000 1.008 434 A HN 0.553 nan 8.150 nan 0.000 0.497 435 E N 1.732 121.970 120.200 0.064 0.000 2.621 435 E HA 0.319 4.669 4.350 -0.001 0.000 0.263 435 E C -0.962 175.747 176.600 0.183 0.000 1.033 435 E CA -0.517 55.966 56.400 0.137 0.000 0.778 435 E CB 0.733 30.552 29.700 0.197 0.000 1.426 435 E HN 0.704 nan 8.360 nan 0.000 0.394 436 I N 1.173 121.811 120.570 0.113 0.000 2.385 436 I HA 0.848 5.017 4.170 -0.001 0.000 0.294 436 I C -1.060 175.072 176.117 0.026 0.000 0.988 436 I CA -0.319 60.997 61.300 0.028 0.000 1.265 436 I CB 0.856 38.807 38.000 -0.081 0.000 1.388 436 I HN 0.448 nan 8.210 nan 0.000 0.480 437 A N 5.540 128.366 122.820 0.011 0.000 2.547 437 A HA 0.445 4.765 4.320 -0.001 0.000 0.297 437 A C 0.308 177.830 177.584 -0.103 0.000 1.056 437 A CA -0.099 51.880 52.037 -0.097 0.000 0.688 437 A CB 1.341 20.192 19.000 -0.249 0.000 1.282 437 A HN 0.851 nan 8.150 nan 0.000 0.400 438 V N 1.171 121.013 119.914 -0.120 0.000 2.546 438 V HA 0.057 4.176 4.120 -0.001 0.000 0.254 438 V C 0.880 176.941 176.094 -0.054 0.000 1.076 438 V CA 3.158 65.413 62.300 -0.074 0.000 1.087 438 V CB -0.330 31.432 31.823 -0.100 0.000 0.674 438 V HN 1.521 nan 8.190 nan 0.000 0.470 439 T N -2.750 111.727 114.554 -0.129 0.000 2.686 439 T HA 0.449 4.798 4.350 -0.001 0.000 0.308 439 T C -0.125 174.351 174.700 -0.374 0.000 1.667 439 T CA -0.066 61.950 62.100 -0.139 0.000 0.987 439 T CB 0.662 69.467 68.868 -0.105 0.000 1.652 439 T HN 0.658 nan 8.240 nan 0.000 0.496 440 G N 3.008 111.619 108.800 -0.315 0.000 2.224 440 G HA2 0.314 4.273 3.960 -0.001 0.000 0.239 440 G HA3 0.314 4.273 3.960 -0.001 0.000 0.239 440 G C -0.952 173.711 174.900 -0.395 0.000 1.240 440 G CA -0.274 44.558 45.100 -0.446 0.000 0.896 440 G HN 0.575 nan 8.290 nan 0.000 0.496 441 P HA -0.260 nan 4.420 nan 0.000 0.215 441 P C 1.366 178.504 177.300 -0.271 0.000 1.163 441 P CA 1.778 64.731 63.100 -0.244 0.000 0.894 441 P CB 0.200 31.884 31.700 -0.026 0.000 0.791 442 E N 0.015 120.122 120.200 -0.155 0.000 2.049 442 E HA -0.176 4.173 4.350 -0.001 0.000 0.198 442 E C 2.371 178.882 176.600 -0.148 0.000 1.007 442 E CA 1.821 58.147 56.400 -0.124 0.000 0.809 442 E CB -1.133 28.528 29.700 -0.064 0.000 0.749 442 E HN 0.206 nan 8.360 nan 0.000 0.450 443 G N 0.258 108.973 108.800 -0.142 0.000 2.450 443 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 443 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 443 G C 1.608 176.401 174.900 -0.178 0.000 1.130 443 G CA 0.983 46.006 45.100 -0.128 0.000 0.760 443 G HN 0.448 nan 8.290 nan 0.000 0.557 444 A N 0.065 122.713 122.820 -0.286 0.000 1.872 444 A HA 0.165 4.485 4.320 -0.001 0.000 0.214 444 A C 2.597 179.960 177.584 -0.369 0.000 1.187 444 A CA 1.600 53.403 52.037 -0.391 0.000 0.614 444 A CB -0.605 17.997 19.000 -0.663 0.000 0.826 444 A HN 0.219 nan 8.150 nan 0.000 0.442 445 V N 0.204 119.886 119.914 -0.387 0.000 2.287 445 V HA -0.313 3.806 4.120 -0.001 0.000 0.248 445 V C 2.622 178.715 176.094 -0.001 0.000 1.053 445 V CA 2.362 64.556 62.300 -0.176 0.000 1.027 445 V CB -0.890 30.814 31.823 -0.199 0.000 0.646 445 V HN 0.529 nan 8.190 nan 0.000 0.447 446 R N -0.408 120.055 120.500 -0.061 0.000 2.122 446 R HA -0.225 4.114 4.340 -0.001 0.000 0.236 446 R C 2.387 178.687 176.300 0.001 0.000 1.129 446 R CA 2.451 58.539 56.100 -0.021 0.000 0.925 446 R CB -0.697 29.576 30.300 -0.045 0.000 0.850 446 R HN 0.532 nan 8.270 nan 0.000 0.431 447 I N 0.618 121.162 120.570 -0.043 0.000 2.264 447 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 447 I C 1.661 177.739 176.117 -0.064 0.000 1.111 447 I CA 1.248 62.516 61.300 -0.053 0.000 1.382 447 I CB 0.043 37.998 38.000 -0.075 0.000 1.060 447 I HN 0.151 nan 8.210 nan 0.000 0.418 448 L N 0.098 121.280 121.223 -0.067 0.000 2.456 448 L HA -0.120 4.219 4.340 -0.001 0.000 0.224 448 L C 0.550 177.213 176.870 -0.346 0.000 1.148 448 L CA 1.701 56.442 54.840 -0.165 0.000 0.825 448 L CB -0.648 41.340 42.059 -0.118 0.000 0.937 448 L HN 0.368 nan 8.230 nan 0.000 0.450 449 Y N -3.023 117.237 120.300 -0.067 0.000 2.742 449 Y HA 0.200 4.749 4.550 -0.001 0.000 0.248 449 Y C 1.671 177.548 175.900 -0.039 0.000 1.132 449 Y CA -0.679 57.395 58.100 -0.042 0.000 1.142 449 Y CB -0.183 38.256 38.460 -0.035 0.000 1.222 449 Y HN -0.083 nan 8.280 nan 0.000 0.575 450 R N 2.332 122.860 120.500 0.047 0.000 2.196 450 R HA -0.330 4.010 4.340 -0.001 0.000 0.244 450 R C 1.885 178.200 176.300 0.025 0.000 1.121 450 R CA 2.984 59.097 56.100 0.021 0.000 0.930 450 R CB -0.077 30.216 30.300 -0.011 0.000 0.890 450 R HN 0.330 nan 8.270 nan 0.000 0.435 451 K N 0.437 120.847 120.400 0.017 0.000 2.097 451 K HA -0.020 4.300 4.320 -0.001 0.000 0.206 451 K C 1.033 177.653 176.600 0.034 0.000 1.049 451 K CA 1.622 57.919 56.287 0.017 0.000 0.933 451 K CB -0.351 32.152 32.500 0.005 0.000 0.717 451 K HN 0.490 nan 8.250 nan 0.000 0.442 452 E N 0.403 120.641 120.200 0.064 0.000 4.599 452 E HA 0.160 4.510 4.350 -0.001 0.000 0.511 452 E C 0.922 177.553 176.600 0.052 0.000 1.366 452 E CA 0.450 56.893 56.400 0.073 0.000 3.281 452 E CB 0.030 29.812 29.700 0.135 0.000 1.717 452 E HN 0.123 nan 8.360 nan 0.000 0.617 453 I N -0.648 119.945 120.570 0.039 0.000 3.765 453 I HA -0.437 3.733 4.170 -0.001 0.000 0.162 453 I C 1.378 177.497 176.117 0.004 0.000 0.353 453 I CA 1.742 63.047 61.300 0.009 0.000 1.248 453 I CB -0.708 37.298 38.000 0.011 0.000 1.086 453 I HN 0.521 nan 8.210 nan 0.000 0.235 454 Q N -0.414 119.393 119.800 0.011 0.000 2.157 454 Q HA 0.200 4.539 4.340 -0.001 0.000 0.235 454 Q C 0.862 176.866 176.000 0.008 0.000 0.803 454 Q CA 0.027 55.834 55.803 0.006 0.000 0.967 454 Q CB 0.182 28.924 28.738 0.006 0.000 1.150 454 Q HN 0.566 nan 8.270 nan 0.000 0.482 455 Q N 0.327 120.135 119.800 0.013 0.000 2.241 455 Q HA 0.634 4.974 4.340 -0.001 0.000 0.296 455 Q C -0.299 175.708 176.000 0.013 0.000 0.889 455 Q CA 0.132 55.943 55.803 0.013 0.000 1.089 455 Q CB 1.310 30.058 28.738 0.017 0.000 1.195 455 Q HN 0.438 nan 8.270 nan 0.000 0.451 456 A N -0.002 122.822 122.820 0.008 0.000 3.191 456 A HA 0.498 4.817 4.320 -0.001 0.000 0.191 456 A C 0.732 178.316 177.584 0.001 0.000 1.221 456 A CA -0.186 51.854 52.037 0.005 0.000 1.399 456 A CB 0.395 19.395 19.000 0.001 0.000 1.688 456 A HN 0.082 nan 8.150 nan 0.000 0.593 457 S N 0.220 115.918 115.700 -0.003 0.000 2.733 457 S HA 0.326 4.796 4.470 -0.001 0.000 0.247 457 S C -0.321 174.275 174.600 -0.006 0.000 1.043 457 S CA -0.173 58.025 58.200 -0.004 0.000 1.066 457 S CB 0.163 63.361 63.200 -0.004 0.000 1.045 457 S HN 0.608 nan 8.310 nan 0.000 0.586 458 N N 0.756 119.452 118.700 -0.008 0.000 4.430 458 N HA 0.143 4.882 4.740 -0.001 0.000 0.181 458 N C -3.174 172.328 175.510 -0.013 0.000 1.061 458 N CA -0.758 52.286 53.050 -0.010 0.000 1.089 458 N CB 1.398 39.878 38.487 -0.011 0.000 1.586 458 N HN -0.298 nan 8.380 nan 0.000 0.881 459 P HA -0.000 nan 4.420 nan 0.000 0.226 459 P C -0.014 177.274 177.300 -0.019 0.000 1.146 459 P CA 1.147 64.239 63.100 -0.013 0.000 0.773 459 P CB 0.354 32.048 31.700 -0.010 0.000 0.772 460 D N -2.006 118.382 120.400 -0.020 0.000 2.449 460 D HA -0.059 4.580 4.640 -0.001 0.000 0.210 460 D C 1.509 177.792 176.300 -0.027 0.000 1.094 460 D CA 0.276 54.262 54.000 -0.023 0.000 0.846 460 D CB -0.242 40.548 40.800 -0.017 0.000 1.003 460 D HN 0.318 nan 8.370 nan 0.000 0.504 461 D N 1.660 122.045 120.400 -0.026 0.000 2.077 461 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 461 D C 2.128 178.401 176.300 -0.045 0.000 0.989 461 D CA 1.107 55.089 54.000 -0.029 0.000 0.831 461 D CB -0.646 40.140 40.800 -0.023 0.000 0.979 461 D HN 0.088 nan 8.370 nan 0.000 0.449 462 V N 1.194 121.074 119.914 -0.057 0.000 2.370 462 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 462 V C 1.692 177.716 176.094 -0.117 0.000 1.068 462 V CA 1.198 63.441 62.300 -0.096 0.000 1.061 462 V CB -0.844 30.916 31.823 -0.105 0.000 0.656 462 V HN 0.253 nan 8.190 nan 0.000 0.455 463 L N 1.519 122.691 121.223 -0.086 0.000 2.436 463 L HA 0.203 4.542 4.340 -0.001 0.000 0.244 463 L C 1.171 178.006 176.870 -0.059 0.000 1.396 463 L CA 0.587 55.380 54.840 -0.080 0.000 1.217 463 L CB -0.540 41.485 42.059 -0.057 0.000 1.420 463 L HN 0.442 nan 8.230 nan 0.000 0.434 464 K N 0.379 120.739 120.400 -0.067 0.000 2.782 464 K HA -0.090 4.230 4.320 -0.001 0.000 0.227 464 K C 1.289 177.859 176.600 -0.049 0.000 2.633 464 K CA 0.206 56.468 56.287 -0.041 0.000 1.469 464 K CB -0.262 32.219 32.500 -0.031 0.000 2.888 464 K HN 0.260 nan 8.250 nan 0.000 0.432 465 Q N 1.321 121.081 119.800 -0.067 0.000 2.500 465 Q HA 0.043 4.383 4.340 -0.001 0.000 0.213 465 Q C 1.165 177.093 176.000 -0.120 0.000 0.974 465 Q CA 1.613 57.373 55.803 -0.071 0.000 0.918 465 Q CB 0.253 28.950 28.738 -0.068 0.000 0.980 465 Q HN 0.161 nan 8.270 nan 0.000 0.505 466 R N -1.407 118.993 120.500 -0.166 0.000 2.428 466 R HA 0.389 4.729 4.340 -0.001 0.000 0.193 466 R C 1.693 177.930 176.300 -0.105 0.000 0.852 466 R CA 0.625 56.562 56.100 -0.272 0.000 1.055 466 R CB -0.397 29.561 30.300 -0.569 0.000 1.343 466 R HN 0.311 nan 8.270 nan 0.000 0.655 467 I N 0.247 120.768 120.570 -0.082 0.000 2.333 467 I HA -0.074 4.096 4.170 -0.001 0.000 0.246 467 I C 1.596 177.741 176.117 0.048 0.000 1.106 467 I CA 1.303 62.589 61.300 -0.024 0.000 1.411 467 I CB 0.092 38.066 38.000 -0.044 0.000 1.082 467 I HN 0.200 nan 8.210 nan 0.000 0.420 468 A N -0.409 122.426 122.820 0.025 0.000 1.970 468 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 468 A C 2.226 179.840 177.584 0.050 0.000 1.170 468 A CA 1.271 53.331 52.037 0.038 0.000 0.645 468 A CB -0.450 18.559 19.000 0.015 0.000 0.816 468 A HN 0.519 nan 8.150 nan 0.000 0.447 469 E N -1.564 118.665 120.200 0.049 0.000 2.107 469 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 469 E C 1.713 178.368 176.600 0.091 0.000 0.982 469 E CA 0.946 57.373 56.400 0.045 0.000 0.809 469 E CB -0.274 29.447 29.700 0.034 0.000 0.756 469 E HN 0.675 nan 8.360 nan 0.000 0.459 470 Y N 1.493 121.831 120.300 0.063 0.000 2.181 470 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 470 Y C 2.135 178.133 175.900 0.164 0.000 1.146 470 Y CA 1.907 60.132 58.100 0.208 0.000 1.164 470 Y CB 0.053 38.602 38.460 0.149 0.000 0.982 470 Y HN -0.059 nan 8.280 nan 0.000 0.515 471 R N -0.266 120.350 120.500 0.194 0.000 2.115 471 R HA -0.142 4.197 4.340 -0.001 0.000 0.230 471 R C 2.189 178.488 176.300 -0.001 0.000 1.111 471 R CA 1.569 57.728 56.100 0.099 0.000 0.976 471 R CB -0.218 30.151 30.300 0.117 0.000 0.870 471 R HN 0.151 nan 8.270 nan 0.000 0.445 472 K N 0.250 120.631 120.400 -0.032 0.000 2.103 472 K HA -0.040 4.279 4.320 -0.001 0.000 0.204 472 K C 1.297 177.792 176.600 -0.176 0.000 1.052 472 K CA 0.909 57.157 56.287 -0.065 0.000 0.945 472 K CB 0.230 32.700 32.500 -0.050 0.000 0.722 472 K HN -0.016 nan 8.250 nan 0.000 0.443 473 L N -1.079 119.920 121.223 -0.374 0.000 2.567 473 L HA 0.183 4.522 4.340 -0.001 0.000 0.225 473 L C 0.577 176.707 176.870 -1.234 0.000 1.119 473 L CA 0.926 55.297 54.840 -0.781 0.000 0.871 473 L CB 0.249 41.701 42.059 -1.013 0.000 1.036 473 L HN 0.113 nan 8.230 nan 0.000 0.459 474 F N -2.174 117.585 119.950 -0.318 0.000 2.839 474 F HA 0.359 4.885 4.527 -0.001 0.000 0.355 474 F C 1.509 177.162 175.800 -0.244 0.000 0.904 474 F CA -0.160 57.572 58.000 -0.446 0.000 1.098 474 F CB -0.148 38.250 39.000 -1.004 0.000 0.982 474 F HN -0.207 nan 8.300 nan 0.000 0.600 475 A N 2.372 125.187 122.820 -0.008 0.000 3.029 475 A HA 0.319 4.639 4.320 -0.001 0.000 0.251 475 A C -0.046 177.591 177.584 0.088 0.000 1.749 475 A CA 0.006 52.089 52.037 0.076 0.000 1.386 475 A CB -1.799 17.269 19.000 0.113 0.000 1.043 475 A HN 0.629 nan 8.150 nan 0.000 0.638 476 N N -1.510 117.247 118.700 0.095 0.000 2.732 476 N HA 0.500 5.239 4.740 -0.001 0.000 0.259 476 N C -2.962 172.582 175.510 0.055 0.000 1.402 476 N CA -1.859 51.251 53.050 0.101 0.000 0.829 476 N CB 1.424 40.024 38.487 0.188 0.000 1.495 476 N HN -0.186 nan 8.380 nan 0.000 0.511 477 P HA 0.090 nan 4.420 nan 0.000 0.230 477 P C 0.324 177.503 177.300 -0.201 0.000 1.168 477 P CA 0.697 63.672 63.100 -0.208 0.000 0.793 477 P CB -0.062 31.411 31.700 -0.379 0.000 0.851 478 Y N -2.929 117.440 120.300 0.116 0.000 2.421 478 Y HA -0.106 4.444 4.550 -0.001 0.000 0.292 478 Y C 2.309 178.275 175.900 0.109 0.000 1.136 478 Y CA 0.354 58.507 58.100 0.088 0.000 1.255 478 Y CB -0.818 37.677 38.460 0.058 0.000 0.991 478 Y HN 0.026 nan 8.280 nan 0.000 0.552 479 W N 0.757 122.129 121.300 0.120 0.000 2.407 479 W HA -0.084 4.575 4.660 -0.001 0.000 0.305 479 W C 2.427 178.992 176.519 0.077 0.000 1.196 479 W CA 1.941 59.347 57.345 0.102 0.000 1.311 479 W CB -0.374 29.165 29.460 0.132 0.000 1.135 479 W HN -0.061 nan 8.180 nan 0.000 0.514 480 A N 0.442 123.441 122.820 0.298 0.000 1.969 480 A HA -0.003 4.316 4.320 -0.001 0.000 0.218 480 A C 2.022 179.584 177.584 -0.038 0.000 1.169 480 A CA 2.067 54.179 52.037 0.126 0.000 0.635 480 A CB -1.381 17.741 19.000 0.204 0.000 0.810 480 A HN 0.352 nan 8.150 nan 0.000 0.445 481 A N -0.114 122.703 122.820 -0.005 0.000 1.902 481 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 481 A C 1.903 179.454 177.584 -0.056 0.000 1.181 481 A CA 1.535 53.562 52.037 -0.016 0.000 0.623 481 A CB -0.465 18.556 19.000 0.034 0.000 0.818 481 A HN 0.609 nan 8.150 nan 0.000 0.443 482 E N -0.400 119.740 120.200 -0.100 0.000 2.204 482 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 482 E C 1.064 177.527 176.600 -0.229 0.000 0.989 482 E CA 0.742 57.052 56.400 -0.151 0.000 0.824 482 E CB 0.016 29.607 29.700 -0.181 0.000 0.756 482 E HN 0.318 nan 8.360 nan 0.000 0.477 483 K N -0.513 119.688 120.400 -0.332 0.000 2.404 483 K HA 0.079 4.398 4.320 -0.001 0.000 0.194 483 K C 1.069 177.569 176.600 -0.166 0.000 1.023 483 K CA 0.614 56.711 56.287 -0.317 0.000 1.094 483 K CB 0.810 33.000 32.500 -0.516 0.000 0.841 483 K HN 0.243 nan 8.250 nan 0.000 0.523 484 G N 1.538 110.266 108.800 -0.120 0.000 2.148 484 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.254 484 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.254 484 G C 0.809 175.674 174.900 -0.059 0.000 0.981 484 G CA 0.440 45.495 45.100 -0.075 0.000 0.670 484 G HN 0.324 nan 8.290 nan 0.000 0.528 485 L N -0.363 120.830 121.223 -0.050 0.000 2.240 485 L HA 0.232 4.572 4.340 -0.001 0.000 0.211 485 L C 1.521 178.381 176.870 -0.018 0.000 1.106 485 L CA 1.277 56.113 54.840 -0.007 0.000 0.793 485 L CB -0.318 41.773 42.059 0.054 0.000 0.927 485 L HN 0.484 nan 8.230 nan 0.000 0.446 486 V N -4.783 115.108 119.914 -0.037 0.000 2.680 486 V HA 0.363 4.483 4.120 -0.001 0.000 0.309 486 V C 0.336 176.363 176.094 -0.112 0.000 1.052 486 V CA -0.790 61.466 62.300 -0.073 0.000 0.908 486 V CB 2.131 33.932 31.823 -0.036 0.000 1.001 486 V HN -0.019 nan 8.190 nan 0.000 0.431 487 D N 1.744 122.014 120.400 -0.217 0.000 2.183 487 D HA 0.076 4.716 4.640 -0.001 0.000 0.203 487 D C 0.129 176.364 176.300 -0.108 0.000 0.969 487 D CA 1.908 55.782 54.000 -0.209 0.000 0.842 487 D CB 0.491 41.067 40.800 -0.373 0.000 0.957 487 D HN 0.870 nan 8.370 nan 0.000 0.484 488 D N -1.565 118.784 120.400 -0.085 0.000 2.694 488 D HA 0.165 4.805 4.640 -0.001 0.000 0.260 488 D C -1.571 174.812 176.300 0.139 0.000 1.250 488 D CA -0.538 53.514 54.000 0.087 0.000 0.763 488 D CB 1.881 42.813 40.800 0.219 0.000 1.311 488 D HN -0.342 nan 8.370 nan 0.000 0.420 489 V N 2.035 122.023 119.914 0.125 0.000 2.483 489 V HA 0.742 4.861 4.120 -0.001 0.000 0.295 489 V C -0.210 175.971 176.094 0.144 0.000 1.035 489 V CA -0.579 61.774 62.300 0.090 0.000 0.896 489 V CB 1.344 33.145 31.823 -0.038 0.000 0.986 489 V HN 0.561 nan 8.190 nan 0.000 0.447 490 I N 2.399 123.058 120.570 0.149 0.000 3.095 490 I HA 0.480 4.649 4.170 -0.001 0.000 0.310 490 I C -0.218 175.884 176.117 -0.025 0.000 1.196 490 I CA -0.670 60.678 61.300 0.081 0.000 0.985 490 I CB 2.534 40.580 38.000 0.078 0.000 1.250 490 I HN 0.713 nan 8.210 nan 0.000 0.446 491 E N 6.072 126.216 120.200 -0.093 0.000 2.344 491 E HA 0.148 4.497 4.350 -0.001 0.000 0.270 491 E C -1.937 174.419 176.600 -0.407 0.000 1.021 491 E CA -1.219 55.057 56.400 -0.206 0.000 0.887 491 E CB 0.391 30.005 29.700 -0.143 0.000 0.997 491 E HN 0.393 nan 8.360 nan 0.000 0.429 492 P HA -0.296 nan 4.420 nan 0.000 0.218 492 P C 1.180 178.108 177.300 -0.620 0.000 1.154 492 P CA 1.827 64.144 63.100 -1.305 0.000 0.872 492 P CB 0.086 30.872 31.700 -1.524 0.000 0.790 493 K N -1.138 119.032 120.400 -0.382 0.000 2.442 493 K HA -0.121 4.198 4.320 -0.001 0.000 0.198 493 K C 0.882 177.399 176.600 -0.139 0.000 1.042 493 K CA 1.493 57.655 56.287 -0.208 0.000 0.958 493 K CB -0.524 31.885 32.500 -0.152 0.000 0.766 493 K HN 0.065 nan 8.250 nan 0.000 0.474 494 D N 1.471 121.779 120.400 -0.153 0.000 2.348 494 D HA -0.079 4.561 4.640 -0.001 0.000 0.211 494 D C 1.794 178.047 176.300 -0.077 0.000 0.998 494 D CA 1.356 55.296 54.000 -0.101 0.000 0.873 494 D CB 0.114 40.854 40.800 -0.099 0.000 0.925 494 D HN 0.494 nan 8.370 nan 0.000 0.524 495 T N -0.689 113.841 114.554 -0.040 0.000 2.685 495 T HA -0.288 4.061 4.350 -0.001 0.000 0.268 495 T C 1.998 176.706 174.700 0.013 0.000 1.034 495 T CA 1.303 63.432 62.100 0.048 0.000 1.149 495 T CB -0.135 68.886 68.868 0.255 0.000 0.860 495 T HN 0.117 nan 8.240 nan 0.000 0.449 496 R N 1.516 122.027 120.500 0.018 0.000 2.062 496 R HA -0.106 4.233 4.340 -0.001 0.000 0.231 496 R C 2.821 179.121 176.300 -0.001 0.000 1.136 496 R CA 1.797 57.911 56.100 0.022 0.000 0.948 496 R CB -0.272 30.046 30.300 0.031 0.000 0.845 496 R HN 0.563 nan 8.270 nan 0.000 0.430 497 R N 0.128 120.616 120.500 -0.019 0.000 2.127 497 R HA -0.061 4.278 4.340 -0.001 0.000 0.238 497 R C 1.811 178.079 176.300 -0.053 0.000 1.134 497 R CA 1.940 58.025 56.100 -0.026 0.000 0.975 497 R CB -1.023 29.259 30.300 -0.030 0.000 0.865 497 R HN 0.149 nan 8.270 nan 0.000 0.447 498 V N 0.788 120.639 119.914 -0.106 0.000 2.379 498 V HA -0.125 3.995 4.120 -0.001 0.000 0.245 498 V C 2.286 178.281 176.094 -0.166 0.000 1.044 498 V CA 1.360 63.530 62.300 -0.217 0.000 1.036 498 V CB -0.391 31.172 31.823 -0.433 0.000 0.664 498 V HN 0.259 nan 8.190 nan 0.000 0.453 499 I N -0.166 120.353 120.570 -0.085 0.000 2.315 499 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 499 I C 2.487 178.623 176.117 0.032 0.000 1.117 499 I CA 1.243 62.542 61.300 -0.002 0.000 1.404 499 I CB -1.185 36.839 38.000 0.041 0.000 1.071 499 I HN 0.143 nan 8.210 nan 0.000 0.419 500 V N 1.579 121.509 119.914 0.025 0.000 2.255 500 V HA -0.298 3.821 4.120 -0.001 0.000 0.247 500 V C 2.837 178.957 176.094 0.043 0.000 1.051 500 V CA 2.119 64.445 62.300 0.043 0.000 1.018 500 V CB -1.193 30.650 31.823 0.034 0.000 0.641 500 V HN 0.468 nan 8.190 nan 0.000 0.445 501 A N 0.188 123.023 122.820 0.025 0.000 1.930 501 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 501 A C 2.394 180.012 177.584 0.057 0.000 1.175 501 A CA 1.856 53.913 52.037 0.035 0.000 0.627 501 A CB -1.165 17.848 19.000 0.021 0.000 0.815 501 A HN 0.547 nan 8.150 nan 0.000 0.443 502 G N -0.091 108.748 108.800 0.065 0.000 2.421 502 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.216 502 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.216 502 G C 1.551 176.511 174.900 0.100 0.000 1.171 502 G CA 1.030 46.196 45.100 0.110 0.000 0.775 502 G HN 0.424 nan 8.290 nan 0.000 0.543 503 L N -0.038 121.241 121.223 0.094 0.000 2.093 503 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 503 L C 2.855 179.779 176.870 0.092 0.000 1.085 503 L CA 1.046 55.945 54.840 0.099 0.000 0.755 503 L CB -0.350 41.773 42.059 0.107 0.000 0.904 503 L HN 0.228 nan 8.230 nan 0.000 0.435 504 E N 0.374 120.623 120.200 0.081 0.000 2.038 504 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 504 E C 2.175 178.814 176.600 0.065 0.000 1.000 504 E CA 1.576 58.018 56.400 0.071 0.000 0.803 504 E CB -0.125 29.609 29.700 0.058 0.000 0.750 504 E HN 0.330 nan 8.360 nan 0.000 0.448 505 M N 0.588 120.227 119.600 0.064 0.000 2.175 505 M HA -0.134 4.345 4.480 -0.001 0.000 0.264 505 M C 2.010 178.347 176.300 0.062 0.000 1.063 505 M CA 1.226 56.562 55.300 0.059 0.000 1.119 505 M CB -0.354 32.282 32.600 0.061 0.000 1.377 505 M HN 0.091 nan 8.290 nan 0.000 0.415 506 L N 0.144 121.410 121.223 0.072 0.000 2.478 506 L HA -0.134 4.205 4.340 -0.001 0.000 0.223 506 L C 2.191 179.105 176.870 0.073 0.000 1.140 506 L CA 0.301 55.184 54.840 0.072 0.000 0.842 506 L CB -0.698 41.410 42.059 0.082 0.000 0.953 506 L HN 0.246 nan 8.230 nan 0.000 0.452 507 K N 1.155 121.601 120.400 0.078 0.000 2.097 507 K HA -0.234 4.086 4.320 -0.001 0.000 0.214 507 K C 1.519 178.163 176.600 0.074 0.000 1.052 507 K CA 2.218 58.556 56.287 0.085 0.000 0.932 507 K CB -0.447 32.103 32.500 0.084 0.000 0.716 507 K HN 0.382 nan 8.250 nan 0.000 0.455 508 T N -1.935 112.655 114.554 0.059 0.000 3.264 508 T HA 0.194 4.543 4.350 -0.001 0.000 0.257 508 T C 0.079 174.806 174.700 0.045 0.000 0.976 508 T CA -0.675 61.455 62.100 0.050 0.000 0.908 508 T CB -0.072 68.820 68.868 0.040 0.000 1.082 508 T HN 0.137 nan 8.240 nan 0.000 0.567 509 K N 1.991 122.421 120.400 0.050 0.000 2.412 509 K HA 0.175 4.494 4.320 -0.001 0.000 0.281 509 K C -0.396 176.228 176.600 0.041 0.000 1.027 509 K CA -0.191 56.123 56.287 0.046 0.000 0.989 509 K CB 0.437 32.968 32.500 0.052 0.000 0.935 509 K HN 0.364 nan 8.250 nan 0.000 0.475 510 R N 3.560 124.083 120.500 0.038 0.000 2.574 510 R HA 0.209 4.548 4.340 -0.001 0.000 0.288 510 R C -0.775 175.552 176.300 0.045 0.000 1.004 510 R CA -0.743 55.380 56.100 0.037 0.000 0.895 510 R CB 2.077 32.395 30.300 0.030 0.000 1.191 510 R HN 0.737 nan 8.270 nan 0.000 0.444 511 E N 1.001 121.233 120.200 0.054 0.000 2.573 511 E HA 0.404 4.754 4.350 -0.001 0.000 0.218 511 E C -1.498 175.183 176.600 0.134 0.000 0.777 511 E CA -0.791 55.655 56.400 0.076 0.000 0.970 511 E CB 1.764 31.497 29.700 0.056 0.000 1.666 511 E HN 0.473 nan 8.360 nan 0.000 0.384 512 Y N -0.235 120.049 120.300 -0.027 0.000 2.545 512 Y HA 0.654 5.205 4.550 0.000 0.000 0.348 512 Y C -1.361 174.510 175.900 -0.049 0.000 1.002 512 Y CA -0.880 57.185 58.100 -0.058 0.000 1.039 512 Y CB 1.713 40.120 38.460 -0.088 0.000 1.271 512 Y HN 0.380 nan 8.280 nan 0.000 0.467 513 R N 3.142 123.153 120.500 -0.815 0.000 2.566 513 R HA 0.260 4.599 4.340 -0.001 0.000 0.271 513 R C -2.151 173.635 176.300 -0.856 0.000 1.071 513 R CA -0.862 54.825 56.100 -0.688 0.000 0.915 513 R CB 1.611 31.769 30.300 -0.237 0.000 1.228 513 R HN 0.568 nan 8.270 nan 0.000 0.449 514 Y N 3.131 123.083 120.300 -0.579 0.000 2.442 514 Y HA 0.115 4.666 4.550 0.000 0.000 0.330 514 Y C -1.356 174.468 175.900 -0.126 0.000 1.129 514 Y CA -1.181 56.747 58.100 -0.286 0.000 1.365 514 Y CB 0.399 38.756 38.460 -0.173 0.000 1.233 514 Y HN 0.352 nan 8.280 nan 0.000 0.529 515 P HA 0.068 nan 4.420 nan 0.000 0.263 515 P C -1.146 176.180 177.300 0.043 0.000 1.195 515 P CA -0.070 63.058 63.100 0.047 0.000 0.762 515 P CB 0.596 32.330 31.700 0.058 0.000 0.799 516 K N 1.041 121.447 120.400 0.009 0.000 2.610 516 K HA 0.288 4.608 4.320 -0.001 0.000 0.278 516 K C 0.189 176.757 176.600 -0.054 0.000 0.964 516 K CA -1.090 55.179 56.287 -0.030 0.000 0.859 516 K CB 1.226 33.709 32.500 -0.028 0.000 1.434 516 K HN -0.059 nan 8.250 nan 0.000 0.410 517 K N 0.153 120.470 120.400 -0.138 0.000 2.147 517 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 517 K C 0.009 176.587 176.600 -0.035 0.000 1.049 517 K CA 2.044 58.262 56.287 -0.116 0.000 0.936 517 K CB -0.401 31.976 32.500 -0.205 0.000 0.722 517 K HN 0.827 nan 8.250 nan 0.000 0.446 518 H N -4.473 114.610 119.070 0.021 0.000 2.864 518 H HA 0.385 4.941 4.556 -0.001 0.000 0.265 518 H C -0.295 175.062 175.328 0.048 0.000 1.452 518 H CA -0.745 55.320 56.048 0.029 0.000 1.153 518 H CB 0.219 29.990 29.762 0.014 0.000 1.792 518 H HN 0.006 nan 8.280 nan 0.000 0.472 519 G N -1.044 107.943 108.800 0.311 0.000 2.702 519 G HA2 0.370 4.329 3.960 -0.001 0.000 0.254 519 G HA3 0.370 4.329 3.960 -0.001 0.000 0.254 519 G C -0.746 174.318 174.900 0.273 0.000 1.380 519 G CA -0.588 44.675 45.100 0.271 0.000 1.042 519 G HN 0.771 nan 8.290 nan 0.000 0.557 520 N N -0.631 118.171 118.700 0.171 0.000 2.723 520 N HA 0.163 4.902 4.740 -0.001 0.000 0.290 520 N C -0.342 175.109 175.510 -0.099 0.000 1.882 520 N CA -0.561 52.518 53.050 0.049 0.000 0.851 520 N CB 0.036 38.562 38.487 0.065 0.000 1.234 520 N HN 0.465 nan 8.380 nan 0.000 0.491 521 I N 0.895 121.221 120.570 -0.408 0.000 2.872 521 I HA 0.186 4.356 4.170 -0.001 0.000 0.291 521 I C -1.789 174.126 176.117 -0.337 0.000 1.216 521 I CA -1.156 59.686 61.300 -0.765 0.000 1.424 521 I CB 0.772 38.047 38.000 -1.208 0.000 1.351 521 I HN 0.282 nan 8.210 nan 0.000 0.592 522 P HA 0.176 nan 4.420 nan 0.000 0.268 522 P C -0.856 176.330 177.300 -0.189 0.000 1.205 522 P CA 0.171 63.177 63.100 -0.156 0.000 0.771 522 P CB 0.583 32.220 31.700 -0.105 0.000 0.858 523 L N 0.000 121.117 121.223 -0.177 0.000 2.949 523 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 523 L CA 0.000 54.731 54.840 -0.182 0.000 0.813 523 L CB 0.000 41.980 42.059 -0.132 0.000 0.961 523 L HN 0.000 nan 8.230 nan 0.000 0.502