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 3gh1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLIIQVSPAG SXDLLSQLEV ERLKKTASSD LYQLYRNCSL AVLNSXXXTD DATA SEQUENCE NSKELLDKYK NFDITVXRRE RGIKLELANP PEHAFVDGQI IKGIQEHLFS DATA SEQUENCE VLRDIVYVNX HLXXXXXXXX TNATHITNLV FGILRNAGAL IPGATPNLVV DATA SEQUENCE CWGGHSINEV EYQYTREVGH ELGLRELNIC TGCGPGAXEG PXKGAAVGHA DATA SEQUENCE KQRYSEYRYL GLTEPSIIAA EPPNPIVNEL VIXPDIEKRL EAFVRXAHGI DATA SEQUENCE IIFPGGPGTA EELLYILGIX XHPENADQPX PIVLTGPKQS EAYFRSLDKF DATA SEQUENCE ITDTLGEAAR KHYSIAIDNP AEAARIXSNA XPLVRQHRKD KEDAYSFNWS DATA SEQUENCE LKIEPEFQLP FEPNHESXAN LDLHLNQRPE VLAANLRRAF SGVVAGNVKA DATA SEQUENCE EGIREIERHG PFEXHGDPVL XKKXDQLLND FVAQNRXKLP GGSAYEPCYK DATA SEQUENCE IVTXXXXHHH H 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 L N 2.686 123.924 121.223 0.024 0.000 2.315 3 L HA 0.579 4.920 4.340 0.002 0.000 0.283 3 L C -1.078 175.812 176.870 0.033 0.000 1.089 3 L CA 0.419 55.272 54.840 0.021 0.000 0.833 3 L CB -0.273 41.795 42.059 0.014 0.000 1.170 3 L HN 0.597 nan 8.230 nan 0.000 0.442 4 I N 6.319 126.907 120.570 0.030 0.000 2.362 4 I HA 0.362 4.534 4.170 0.002 0.000 0.289 4 I C -0.629 175.523 176.117 0.059 0.000 0.994 4 I CA -0.332 60.990 61.300 0.037 0.000 1.158 4 I CB 1.289 39.302 38.000 0.021 0.000 1.315 4 I HN 0.410 nan 8.210 nan 0.000 0.451 5 I N 6.188 126.812 120.570 0.091 0.000 2.406 5 I HA 0.337 4.509 4.170 0.002 0.000 0.290 5 I C -0.132 176.049 176.117 0.106 0.000 0.999 5 I CA -0.705 60.673 61.300 0.130 0.000 1.124 5 I CB 1.606 39.755 38.000 0.248 0.000 1.289 5 I HN 0.536 nan 8.210 nan 0.000 0.441 6 Q N 3.791 123.648 119.800 0.094 0.000 2.261 6 Q HA 0.484 4.825 4.340 0.002 0.000 0.252 6 Q C -0.775 175.280 176.000 0.092 0.000 0.915 6 Q CA -0.191 55.661 55.803 0.083 0.000 0.915 6 Q CB 2.038 30.820 28.738 0.073 0.000 1.204 6 Q HN 0.428 nan 8.270 nan 0.000 0.421 7 V N 2.566 122.538 119.914 0.097 0.000 2.384 7 V HA 0.352 4.474 4.120 0.002 0.000 0.287 7 V C -0.229 175.993 176.094 0.214 0.000 1.020 7 V CA -0.676 61.698 62.300 0.122 0.000 0.850 7 V CB 1.697 33.555 31.823 0.059 0.000 0.987 7 V HN 0.779 nan 8.190 nan 0.000 0.436 8 S N 6.071 121.881 115.700 0.184 0.000 2.600 8 S HA 0.350 4.821 4.470 0.002 0.000 0.265 8 S C -2.304 172.410 174.600 0.190 0.000 1.325 8 S CA -0.719 57.578 58.200 0.161 0.000 1.002 8 S CB 0.585 63.830 63.200 0.074 0.000 0.921 8 S HN 0.610 nan 8.310 nan 0.000 0.554 9 P HA 0.218 nan 4.420 nan 0.000 0.263 9 P C -1.367 175.708 177.300 -0.377 0.000 1.175 9 P CA 0.262 63.063 63.100 -0.499 0.000 0.761 9 P CB 0.273 31.778 31.700 -0.326 0.000 0.794 10 A N 2.634 125.095 122.820 -0.598 0.000 2.459 10 A HA 0.743 5.064 4.320 0.002 0.000 0.296 10 A C 0.161 177.636 177.584 -0.181 0.000 1.039 10 A CA 0.097 52.018 52.037 -0.192 0.000 0.698 10 A CB 1.198 20.245 19.000 0.078 0.000 1.261 10 A HN 0.843 nan 8.150 nan 0.000 0.405 11 G N 0.961 109.694 108.800 -0.111 0.000 2.584 11 G HA2 0.281 4.243 3.960 0.002 0.000 0.229 11 G HA3 0.281 4.243 3.960 0.002 0.000 0.229 11 G C 0.359 175.190 174.900 -0.116 0.000 1.320 11 G CA 0.441 45.492 45.100 -0.081 0.000 0.891 11 G HN 2.434 nan 8.290 nan 0.000 0.573 15 L N 0.900 122.118 121.223 -0.009 0.000 2.514 15 L HA 0.209 4.550 4.340 0.002 0.000 0.280 15 L C 0.126 177.005 176.870 0.015 0.000 1.223 15 L CA 0.217 55.057 54.840 0.001 0.000 0.864 15 L CB 0.058 42.117 42.059 -0.001 0.000 1.118 15 L HN 0.154 nan 8.230 nan 0.000 0.494 16 L N 1.866 123.101 121.223 0.021 0.000 2.333 16 L HA 0.453 4.794 4.340 0.002 0.000 0.269 16 L C 0.346 177.225 176.870 0.015 0.000 1.010 16 L CA -0.592 54.262 54.840 0.024 0.000 0.818 16 L CB 2.074 44.151 42.059 0.030 0.000 1.306 16 L HN 0.704 nan 8.230 nan 0.000 0.430 17 S N -0.103 115.603 115.700 0.010 0.000 2.669 17 S HA 0.124 4.595 4.470 0.002 0.000 0.270 17 S C 0.557 175.157 174.600 0.001 0.000 1.225 17 S CA -0.434 57.768 58.200 0.004 0.000 0.991 17 S CB 1.640 64.840 63.200 -0.000 0.000 0.987 17 S HN 0.632 nan 8.310 nan 0.000 0.552 18 Q N 0.030 119.829 119.800 -0.002 0.000 2.096 18 Q HA -0.108 4.233 4.340 0.002 0.000 0.204 18 Q C 1.788 177.782 176.000 -0.009 0.000 0.982 18 Q CA 1.910 57.710 55.803 -0.005 0.000 0.850 18 Q CB -0.981 27.754 28.738 -0.005 0.000 0.901 18 Q HN 0.772 nan 8.270 nan 0.000 0.422 19 L N 0.846 122.062 121.223 -0.012 0.000 2.012 19 L HA -0.178 4.163 4.340 0.002 0.000 0.210 19 L C 1.814 178.672 176.870 -0.020 0.000 1.073 19 L CA 2.165 56.995 54.840 -0.017 0.000 0.748 19 L CB -0.670 41.377 42.059 -0.021 0.000 0.891 19 L HN 0.319 nan 8.230 nan 0.000 0.431 20 E N -1.074 119.115 120.200 -0.017 0.000 2.204 20 E HA -0.168 4.183 4.350 0.002 0.000 0.195 20 E C 1.890 178.474 176.600 -0.025 0.000 0.990 20 E CA 1.564 57.953 56.400 -0.018 0.000 0.821 20 E CB -0.061 29.637 29.700 -0.003 0.000 0.750 20 E HN 0.623 nan 8.360 nan 0.000 0.477 21 V N -1.679 118.220 119.914 -0.024 0.000 3.605 21 V HA 0.063 4.184 4.120 0.002 0.000 0.284 21 V C 1.827 177.903 176.094 -0.029 0.000 1.386 21 V CA 0.509 62.785 62.300 -0.039 0.000 1.053 21 V CB 0.153 31.956 31.823 -0.033 0.000 0.857 21 V HN 0.179 nan 8.190 nan 0.000 0.436 22 E N 1.783 121.972 120.200 -0.019 0.000 2.058 22 E HA -0.284 4.067 4.350 0.002 0.000 0.194 22 E C 2.099 178.696 176.600 -0.006 0.000 0.997 22 E CA 1.691 58.083 56.400 -0.013 0.000 0.801 22 E CB -0.544 29.149 29.700 -0.012 0.000 0.746 22 E HN 0.551 nan 8.360 nan 0.000 0.450 23 R N 0.277 120.776 120.500 -0.003 0.000 2.328 23 R HA 0.055 4.396 4.340 0.002 0.000 0.207 23 R C 1.745 178.072 176.300 0.046 0.000 1.056 23 R CA 0.582 56.692 56.100 0.017 0.000 1.016 23 R CB -0.154 30.154 30.300 0.014 0.000 0.872 23 R HN 0.319 nan 8.270 nan 0.000 0.471 24 L N 0.197 121.435 121.223 0.025 0.000 2.592 24 L HA 0.100 4.442 4.340 0.002 0.000 0.227 24 L C 0.671 177.636 176.870 0.159 0.000 1.127 24 L CA 0.079 54.965 54.840 0.078 0.000 0.884 24 L CB -0.039 41.945 42.059 -0.126 0.000 1.065 24 L HN -0.002 nan 8.230 nan 0.000 0.457 25 K N 2.103 122.528 120.400 0.043 0.000 2.298 25 K HA 0.069 4.390 4.320 0.002 0.000 0.280 25 K C 0.259 176.727 176.600 -0.219 0.000 1.032 25 K CA -0.345 55.903 56.287 -0.066 0.000 0.958 25 K CB 0.776 33.240 32.500 -0.060 0.000 0.978 25 K HN -0.140 nan 8.250 nan 0.000 0.472 26 K N 3.063 123.106 120.400 -0.596 0.000 2.436 26 K HA -0.021 4.300 4.320 0.002 0.000 0.282 26 K C -0.532 175.882 176.600 -0.310 0.000 1.044 26 K CA 0.412 56.187 56.287 -0.854 0.000 1.028 26 K CB 0.251 32.109 32.500 -1.069 0.000 0.919 26 K HN 0.763 nan 8.250 nan 0.000 0.474 27 T N 0.081 114.543 114.554 -0.153 0.000 2.838 27 T HA 0.485 4.837 4.350 0.002 0.000 0.292 27 T C 0.924 175.617 174.700 -0.011 0.000 1.113 27 T CA -0.405 61.658 62.100 -0.062 0.000 1.008 27 T CB 1.526 70.380 68.868 -0.024 0.000 1.259 27 T HN 0.379 nan 8.240 nan 0.000 0.520 28 A N 0.378 123.198 122.820 -0.000 0.000 2.019 28 A HA 0.131 4.452 4.320 0.002 0.000 0.219 28 A C 2.302 179.908 177.584 0.038 0.000 1.164 28 A CA 1.921 53.970 52.037 0.019 0.000 0.644 28 A CB -0.993 18.014 19.000 0.012 0.000 0.805 28 A HN 0.783 nan 8.150 nan 0.000 0.449 29 S N -1.243 114.480 115.700 0.037 0.000 2.523 29 S HA 0.158 4.630 4.470 0.002 0.000 0.217 29 S C 0.861 175.499 174.600 0.064 0.000 0.996 29 S CA 0.313 58.539 58.200 0.044 0.000 0.921 29 S CB -0.254 62.964 63.200 0.031 0.000 0.829 29 S HN 0.434 nan 8.310 nan 0.000 0.495 30 S N 2.139 117.890 115.700 0.086 0.000 2.437 30 S HA 0.088 4.559 4.470 0.002 0.000 0.304 30 S C 0.627 175.311 174.600 0.140 0.000 1.167 30 S CA -0.465 57.805 58.200 0.116 0.000 1.106 30 S CB 0.002 63.290 63.200 0.148 0.000 1.099 30 S HN 0.297 nan 8.310 nan 0.000 0.524 31 D N 4.070 124.527 120.400 0.095 0.000 2.149 31 D HA -0.115 4.527 4.640 0.002 0.000 0.198 31 D C 1.711 178.064 176.300 0.088 0.000 0.990 31 D CA 0.872 54.920 54.000 0.081 0.000 0.839 31 D CB -0.097 40.737 40.800 0.058 0.000 0.948 31 D HN 0.537 nan 8.370 nan 0.000 0.460 32 L N -0.341 120.943 121.223 0.101 0.000 2.056 32 L HA -0.142 4.199 4.340 0.002 0.000 0.207 32 L C 2.213 179.172 176.870 0.148 0.000 1.078 32 L CA 1.411 56.314 54.840 0.105 0.000 0.749 32 L CB -0.730 41.380 42.059 0.086 0.000 0.901 32 L HN 0.075 nan 8.230 nan 0.000 0.433 33 Y N -0.419 119.940 120.300 0.099 0.000 2.128 33 Y HA -0.339 4.212 4.550 0.002 0.000 0.284 33 Y C 2.554 178.542 175.900 0.148 0.000 1.154 33 Y CA 2.016 60.203 58.100 0.146 0.000 1.149 33 Y CB -0.081 38.438 38.460 0.100 0.000 0.976 33 Y HN 0.264 nan 8.280 nan 0.000 0.505 34 Q N 0.439 120.202 119.800 -0.062 0.000 2.084 34 Q HA -0.221 4.121 4.340 0.002 0.000 0.202 34 Q C 2.464 178.378 176.000 -0.143 0.000 0.978 34 Q CA 1.822 57.536 55.803 -0.148 0.000 0.844 34 Q CB -0.814 27.935 28.738 0.019 0.000 0.898 34 Q HN 0.659 nan 8.270 nan 0.000 0.426 35 L N -0.261 120.935 121.223 -0.046 0.000 2.017 35 L HA -0.235 4.107 4.340 0.002 0.000 0.208 35 L C 2.451 179.310 176.870 -0.018 0.000 1.073 35 L CA 1.538 56.370 54.840 -0.013 0.000 0.745 35 L CB -0.423 41.658 42.059 0.037 0.000 0.894 35 L HN 0.178 nan 8.230 nan 0.000 0.432 36 Y N 0.631 120.851 120.300 -0.134 0.000 2.181 36 Y HA -0.301 4.250 4.550 0.002 0.000 0.288 36 Y C 2.794 178.600 175.900 -0.157 0.000 1.146 36 Y CA 2.081 60.108 58.100 -0.122 0.000 1.164 36 Y CB -0.421 37.989 38.460 -0.084 0.000 0.982 36 Y HN 0.154 nan 8.280 nan 0.000 0.515 37 R N 0.247 120.408 120.500 -0.565 0.000 2.073 37 R HA -0.239 4.103 4.340 0.002 0.000 0.234 37 R C 2.145 178.330 176.300 -0.193 0.000 1.134 37 R CA 1.967 57.780 56.100 -0.479 0.000 0.952 37 R CB -0.593 29.359 30.300 -0.580 0.000 0.850 37 R HN 0.502 nan 8.270 nan 0.000 0.433 38 N N -0.374 118.225 118.700 -0.168 0.000 2.188 38 N HA -0.131 4.610 4.740 0.002 0.000 0.184 38 N C 1.595 177.030 175.510 -0.125 0.000 1.018 38 N CA 1.711 54.700 53.050 -0.101 0.000 0.858 38 N CB -0.167 38.285 38.487 -0.059 0.000 0.989 38 N HN 0.247 nan 8.380 nan 0.000 0.426 39 C N -0.654 118.569 119.300 -0.128 0.000 2.440 39 C HA 0.052 4.513 4.460 0.002 0.000 0.278 39 C C 2.810 177.700 174.990 -0.167 0.000 1.295 39 C CA 0.677 59.627 59.018 -0.113 0.000 1.738 39 C CB -1.174 26.534 27.740 -0.053 0.000 1.987 39 C HN 0.482 nan 8.230 nan 0.000 0.492 40 S N 1.051 116.597 115.700 -0.256 0.000 2.355 40 S HA -0.148 4.324 4.470 0.002 0.000 0.222 40 S C 1.737 176.152 174.600 -0.310 0.000 1.031 40 S CA 1.281 59.323 58.200 -0.263 0.000 0.993 40 S CB -0.500 62.496 63.200 -0.340 0.000 0.859 40 S HN 0.557 nan 8.310 nan 0.000 0.453 41 L N 2.116 123.102 121.223 -0.396 0.000 2.079 41 L HA -0.026 4.315 4.340 0.002 0.000 0.210 41 L C 2.286 178.894 176.870 -0.437 0.000 1.081 41 L CA 1.856 56.270 54.840 -0.711 0.000 0.752 41 L CB -0.981 40.704 42.059 -0.622 0.000 0.896 41 L HN 0.241 nan 8.230 nan 0.000 0.433 42 A N -0.636 122.029 122.820 -0.258 0.000 1.933 42 A HA -0.170 4.151 4.320 0.002 0.000 0.218 42 A C 2.365 179.855 177.584 -0.157 0.000 1.175 42 A CA 2.186 54.123 52.037 -0.166 0.000 0.628 42 A CB -1.395 17.541 19.000 -0.106 0.000 0.814 42 A HN 0.565 nan 8.150 nan 0.000 0.444 43 V N -1.873 117.944 119.914 -0.161 0.000 2.626 43 V HA -0.116 4.005 4.120 0.002 0.000 0.252 43 V C 2.076 178.090 176.094 -0.135 0.000 1.067 43 V CA 2.037 64.278 62.300 -0.097 0.000 1.081 43 V CB -0.648 31.156 31.823 -0.032 0.000 0.686 43 V HN 0.432 nan 8.190 nan 0.000 0.468 44 L N 0.586 121.648 121.223 -0.267 0.000 2.270 44 L HA 0.180 4.521 4.340 0.002 0.000 0.210 44 L C 1.478 178.099 176.870 -0.415 0.000 1.104 44 L CA 1.115 55.742 54.840 -0.355 0.000 0.804 44 L CB -0.355 41.408 42.059 -0.492 0.000 0.937 44 L HN 0.433 nan 8.230 nan 0.000 0.450 45 N N 0.202 118.693 118.700 -0.350 0.000 3.170 45 N HA 0.071 4.813 4.740 0.002 0.000 0.305 45 N C -0.100 175.408 175.510 -0.004 0.000 1.499 45 N CA -0.251 52.653 53.050 -0.243 0.000 1.110 45 N CB 0.296 38.667 38.487 -0.193 0.000 1.390 45 N HN 0.088 nan 8.380 nan 0.000 0.508 51 D N 0.967 121.376 120.400 0.016 0.000 2.553 51 D HA 0.421 5.062 4.640 0.002 0.000 0.249 51 D C 0.081 176.404 176.300 0.038 0.000 1.062 51 D CA -0.810 53.206 54.000 0.026 0.000 1.085 51 D CB 1.006 41.819 40.800 0.022 0.000 1.350 51 D HN 0.156 nan 8.370 nan 0.000 0.575 52 N N -1.403 117.326 118.700 0.048 0.000 2.235 52 N HA 0.041 4.783 4.740 0.002 0.000 0.231 52 N C -0.527 175.001 175.510 0.030 0.000 1.177 52 N CA -0.445 52.631 53.050 0.043 0.000 0.874 52 N CB 0.480 39.008 38.487 0.068 0.000 1.097 52 N HN 0.204 nan 8.380 nan 0.000 0.518 53 S N 0.589 116.308 115.700 0.032 0.000 2.617 53 S HA 0.290 4.762 4.470 0.002 0.000 0.283 53 S C 0.549 175.161 174.600 0.021 0.000 1.189 53 S CA -0.710 57.506 58.200 0.026 0.000 1.036 53 S CB 0.741 63.958 63.200 0.027 0.000 1.014 53 S HN 0.241 nan 8.310 nan 0.000 0.522 54 K N 2.404 122.815 120.400 0.018 0.000 2.911 54 K HA 0.154 4.475 4.320 0.002 0.000 0.239 54 K C -0.296 176.316 176.600 0.020 0.000 1.090 54 K CA 0.071 56.369 56.287 0.018 0.000 1.225 54 K CB -0.123 32.385 32.500 0.014 0.000 1.087 54 K HN 0.582 nan 8.250 nan 0.000 0.464 55 E N 0.799 121.009 120.200 0.018 0.000 2.411 55 E HA 0.052 4.403 4.350 0.002 0.000 0.204 55 E C 0.408 177.017 176.600 0.014 0.000 1.059 55 E CA -0.177 56.231 56.400 0.014 0.000 1.112 55 E CB 0.216 29.920 29.700 0.006 0.000 1.168 55 E HN 0.097 nan 8.360 nan 0.000 0.445 56 L N -0.138 121.103 121.223 0.030 0.000 2.408 56 L HA 0.070 4.411 4.340 0.002 0.000 0.215 56 L C 1.753 178.673 176.870 0.084 0.000 1.081 56 L CA 0.828 55.698 54.840 0.049 0.000 0.840 56 L CB -0.499 41.602 42.059 0.070 0.000 1.002 56 L HN 0.295 nan 8.230 nan 0.000 0.468 57 L N 0.052 121.321 121.223 0.077 0.000 2.030 57 L HA -0.353 3.988 4.340 0.002 0.000 0.222 57 L C 2.042 178.959 176.870 0.079 0.000 1.082 57 L CA 1.834 56.731 54.840 0.094 0.000 0.785 57 L CB -0.726 41.370 42.059 0.061 0.000 0.895 57 L HN 0.282 nan 8.230 nan 0.000 0.439 58 D N -0.603 119.810 120.400 0.022 0.000 2.182 58 D HA -0.215 4.427 4.640 0.002 0.000 0.201 58 D C 2.068 178.322 176.300 -0.075 0.000 0.986 58 D CA 1.036 55.030 54.000 -0.010 0.000 0.847 58 D CB -0.191 40.599 40.800 -0.017 0.000 0.942 58 D HN 0.264 nan 8.370 nan 0.000 0.467 59 K N -0.484 119.810 120.400 -0.178 0.000 2.147 59 K HA -0.122 4.199 4.320 0.002 0.000 0.205 59 K C 0.133 176.397 176.600 -0.559 0.000 1.049 59 K CA 0.900 56.920 56.287 -0.444 0.000 0.936 59 K CB 0.076 32.173 32.500 -0.670 0.000 0.722 59 K HN 0.243 nan 8.250 nan 0.000 0.446 60 Y N 0.196 120.524 120.300 0.047 0.000 2.669 60 Y HA 0.245 4.796 4.550 0.003 0.000 0.302 60 Y C 0.786 176.755 175.900 0.115 0.000 1.000 60 Y CA -0.581 57.565 58.100 0.076 0.000 1.222 60 Y CB 0.646 39.126 38.460 0.034 0.000 1.209 60 Y HN -0.135 nan 8.280 nan 0.000 0.571 61 K N 0.931 121.428 120.400 0.160 0.000 2.152 61 K HA -0.194 4.127 4.320 0.002 0.000 0.206 61 K C 1.484 178.178 176.600 0.158 0.000 1.048 61 K CA 1.752 58.120 56.287 0.135 0.000 0.933 61 K CB 0.063 32.606 32.500 0.072 0.000 0.721 61 K HN 0.475 nan 8.250 nan 0.000 0.447 62 N N 0.094 118.895 118.700 0.168 0.000 2.398 62 N HA -0.102 4.639 4.740 0.002 0.000 0.188 62 N C 0.219 175.831 175.510 0.171 0.000 1.122 62 N CA -0.098 53.037 53.050 0.142 0.000 0.866 62 N CB -0.406 38.145 38.487 0.106 0.000 0.970 62 N HN 0.001 nan 8.380 nan 0.000 0.462 63 F N 1.866 121.883 119.950 0.111 0.000 2.563 63 F HA 0.243 4.772 4.527 0.002 0.000 0.363 63 F C -0.105 175.739 175.800 0.073 0.000 1.123 63 F CA 0.244 58.289 58.000 0.076 0.000 1.307 63 F CB 0.392 39.417 39.000 0.042 0.000 1.115 63 F HN -0.016 nan 8.300 nan 0.000 0.592 64 D N 4.962 124.750 120.400 -1.020 0.000 2.622 64 D HA 0.412 5.053 4.640 0.002 0.000 0.255 64 D C -1.415 174.346 176.300 -0.898 0.000 1.246 64 D CA -0.383 53.184 54.000 -0.722 0.000 0.795 64 D CB 2.431 43.118 40.800 -0.189 0.000 1.369 64 D HN 0.620 nan 8.370 nan 0.000 0.425 65 I N 0.172 120.522 120.570 -0.366 0.000 2.619 65 I HA 0.416 4.587 4.170 0.002 0.000 0.292 65 I C -1.388 174.784 176.117 0.091 0.000 1.100 65 I CA -0.090 61.099 61.300 -0.185 0.000 1.043 65 I CB 2.011 39.914 38.000 -0.162 0.000 1.239 65 I HN 0.172 nan 8.210 nan 0.000 0.420 66 T N 6.164 120.754 114.554 0.059 0.000 2.824 66 T HA 0.505 4.857 4.350 0.002 0.000 0.282 66 T C -0.211 174.554 174.700 0.109 0.000 0.993 66 T CA -0.357 61.792 62.100 0.081 0.000 0.967 66 T CB 1.841 70.715 68.868 0.010 0.000 0.960 66 T HN 0.297 nan 8.240 nan 0.000 0.441 70 R N 1.150 121.669 120.500 0.032 0.000 3.212 70 R HA 0.226 4.567 4.340 0.002 0.000 0.240 70 R C 1.045 177.353 176.300 0.013 0.000 1.470 70 R CA -0.655 55.459 56.100 0.024 0.000 1.041 70 R CB 0.070 30.388 30.300 0.031 0.000 1.494 70 R HN 0.672 nan 8.270 nan 0.000 0.502 71 E N 1.279 121.485 120.200 0.010 0.000 2.110 71 E HA -0.159 4.192 4.350 0.002 0.000 0.193 71 E C 0.625 177.222 176.600 -0.005 0.000 0.988 71 E CA 1.386 57.788 56.400 0.002 0.000 0.804 71 E CB 0.023 29.724 29.700 0.002 0.000 0.745 71 E HN 0.326 nan 8.360 nan 0.000 0.458 72 R N 0.903 121.398 120.500 -0.009 0.000 2.586 72 R HA 0.315 4.657 4.340 0.002 0.000 0.306 72 R C 0.376 176.654 176.300 -0.036 0.000 1.079 72 R CA 0.309 56.394 56.100 -0.025 0.000 1.083 72 R CB 0.767 31.049 30.300 -0.031 0.000 1.306 72 R HN 0.364 nan 8.270 nan 0.000 0.567 73 G N 0.896 109.686 108.800 -0.017 0.000 2.472 73 G HA2 -0.201 3.760 3.960 0.002 0.000 0.205 73 G HA3 -0.201 3.760 3.960 0.002 0.000 0.205 73 G C -0.595 174.317 174.900 0.020 0.000 1.270 73 G CA -1.004 44.088 45.100 -0.015 0.000 0.974 73 G HN 0.037 nan 8.290 nan 0.000 0.542 74 I N 1.330 121.929 120.570 0.048 0.000 2.529 74 I HA 0.325 4.496 4.170 0.002 0.000 0.284 74 I C 0.745 176.999 176.117 0.228 0.000 1.082 74 I CA 0.274 61.665 61.300 0.152 0.000 1.406 74 I CB 0.944 39.098 38.000 0.258 0.000 1.405 74 I HN 0.431 nan 8.210 nan 0.000 0.548 75 K N 6.365 126.887 120.400 0.203 0.000 2.259 75 K HA 0.703 5.025 4.320 0.002 0.000 0.249 75 K C -1.064 175.651 176.600 0.192 0.000 0.942 75 K CA -0.752 55.668 56.287 0.222 0.000 0.816 75 K CB 2.504 35.081 32.500 0.129 0.000 1.155 75 K HN 0.403 nan 8.250 nan 0.000 0.428 76 L N 1.616 122.936 121.223 0.163 0.000 2.346 76 L HA 0.420 4.762 4.340 0.002 0.000 0.276 76 L C -0.358 176.548 176.870 0.060 0.000 1.006 76 L CA -0.686 54.198 54.840 0.072 0.000 0.817 76 L CB 1.828 43.850 42.059 -0.061 0.000 1.272 76 L HN 0.640 nan 8.230 nan 0.000 0.421 77 E N 3.696 123.923 120.200 0.045 0.000 2.145 77 E HA 0.486 4.838 4.350 0.002 0.000 0.270 77 E C -1.445 175.154 176.600 -0.001 0.000 0.906 77 E CA -0.609 55.809 56.400 0.031 0.000 0.761 77 E CB 1.233 30.946 29.700 0.022 0.000 1.116 77 E HN 0.481 nan 8.360 nan 0.000 0.408 78 L N 3.435 124.671 121.223 0.021 0.000 2.282 78 L HA 0.589 4.930 4.340 0.002 0.000 0.288 78 L C -0.019 176.848 176.870 -0.005 0.000 1.033 78 L CA -0.924 53.920 54.840 0.007 0.000 0.807 78 L CB 1.558 43.717 42.059 0.166 0.000 1.209 78 L HN 0.550 nan 8.230 nan 0.000 0.423 79 A N 3.349 126.094 122.820 -0.126 0.000 2.274 79 A HA 0.419 4.741 4.320 0.002 0.000 0.309 79 A C 0.343 177.957 177.584 0.051 0.000 1.226 79 A CA -0.490 51.517 52.037 -0.051 0.000 0.853 79 A CB 0.122 19.064 19.000 -0.095 0.000 1.146 79 A HN 0.884 nan 8.150 nan 0.000 0.518 80 N N 0.440 119.213 118.700 0.122 0.000 2.714 80 N HA -0.108 4.634 4.740 0.002 0.000 0.253 80 N C -2.589 173.114 175.510 0.322 0.000 1.024 80 N CA 1.058 54.224 53.050 0.195 0.000 0.726 80 N CB -1.623 36.975 38.487 0.185 0.000 0.908 80 N HN 0.580 nan 8.380 nan 0.000 0.542 81 P HA 0.241 nan 4.420 nan 0.000 0.274 81 P C -2.339 174.993 177.300 0.054 0.000 1.231 81 P CA -0.884 62.376 63.100 0.267 0.000 0.790 81 P CB 0.181 32.091 31.700 0.350 0.000 0.951 82 P HA -0.006 nan 4.420 nan 0.000 0.267 82 P C 1.018 178.310 177.300 -0.014 0.000 1.200 82 P CA 0.259 63.127 63.100 -0.386 0.000 0.772 82 P CB 0.409 31.511 31.700 -0.996 0.000 0.855 83 E N 2.467 122.746 120.200 0.131 0.000 2.274 83 E HA -0.214 4.137 4.350 0.002 0.000 0.194 83 E C 1.086 177.867 176.600 0.300 0.000 0.996 83 E CA 0.793 57.310 56.400 0.196 0.000 0.840 83 E CB -0.594 29.189 29.700 0.139 0.000 0.772 83 E HN 0.559 nan 8.360 nan 0.000 0.491 84 H N 0.162 119.324 119.070 0.154 0.000 2.559 84 H HA 0.260 4.817 4.556 0.002 0.000 0.273 84 H C 1.600 176.980 175.328 0.087 0.000 1.000 84 H CA 0.830 56.946 56.048 0.113 0.000 1.195 84 H CB -0.176 29.628 29.762 0.070 0.000 1.368 84 H HN 0.301 nan 8.280 nan 0.000 0.592 85 A N 0.602 123.399 122.820 -0.038 0.000 2.209 85 A HA 0.150 4.471 4.320 0.002 0.000 0.212 85 A C 0.183 177.619 177.584 -0.247 0.000 1.158 85 A CA -0.045 51.872 52.037 -0.200 0.000 0.742 85 A CB -0.474 18.279 19.000 -0.413 0.000 0.790 85 A HN 0.193 nan 8.150 nan 0.000 0.472 86 F N -1.448 118.491 119.950 -0.018 0.000 2.492 86 F HA 0.549 5.078 4.527 0.002 0.000 0.327 86 F C -0.137 175.675 175.800 0.019 0.000 1.079 86 F CA -0.839 57.162 58.000 0.001 0.000 0.967 86 F CB 2.142 41.145 39.000 0.006 0.000 1.169 86 F HN -0.244 nan 8.300 nan 0.000 0.472 87 V N 2.128 122.152 119.914 0.183 0.000 2.444 87 V HA 0.246 4.367 4.120 0.002 0.000 0.294 87 V C -0.899 175.270 176.094 0.126 0.000 1.022 87 V CA -1.069 61.306 62.300 0.125 0.000 0.850 87 V CB 1.366 33.233 31.823 0.073 0.000 0.992 87 V HN 0.796 nan 8.190 nan 0.000 0.426 88 D N 4.405 124.867 120.400 0.103 0.000 2.686 88 D HA -0.191 4.451 4.640 0.002 0.000 0.235 88 D C 1.346 177.706 176.300 0.100 0.000 1.160 88 D CA 1.743 55.791 54.000 0.079 0.000 0.645 88 D CB -1.073 39.763 40.800 0.059 0.000 1.039 88 D HN 1.411 nan 8.370 nan 0.000 0.423 89 G N -0.787 108.092 108.800 0.131 0.000 2.168 89 G HA2 -0.335 3.626 3.960 0.002 0.000 0.263 89 G HA3 -0.335 3.626 3.960 0.002 0.000 0.263 89 G C 0.083 175.168 174.900 0.308 0.000 0.977 89 G CA 0.646 45.827 45.100 0.135 0.000 0.659 89 G HN 0.517 nan 8.290 nan 0.000 0.533 90 Q N -0.444 119.548 119.800 0.319 0.000 2.375 90 Q HA 0.610 4.951 4.340 0.002 0.000 0.271 90 Q C 0.083 176.130 176.000 0.079 0.000 1.074 90 Q CA -0.936 55.005 55.803 0.229 0.000 0.808 90 Q CB 2.236 31.037 28.738 0.106 0.000 1.327 90 Q HN 0.365 nan 8.270 nan 0.000 0.441 91 I N 2.360 122.838 120.570 -0.154 0.000 2.441 91 I HA 0.141 4.312 4.170 0.002 0.000 0.287 91 I C 0.588 176.578 176.117 -0.211 0.000 1.049 91 I CA -0.504 60.517 61.300 -0.465 0.000 1.381 91 I CB 0.500 38.126 38.000 -0.624 0.000 1.409 91 I HN 0.465 nan 8.210 nan 0.000 0.523 92 I N 7.127 127.583 120.570 -0.189 0.000 2.826 92 I HA -0.119 4.052 4.170 0.002 0.000 0.295 92 I C 1.513 177.567 176.117 -0.105 0.000 1.213 92 I CA 0.450 61.690 61.300 -0.101 0.000 1.436 92 I CB 0.249 38.202 38.000 -0.079 0.000 1.348 92 I HN 0.640 nan 8.210 nan 0.000 0.570 93 K N 4.624 124.984 120.400 -0.066 0.000 2.063 93 K HA -0.160 4.162 4.320 0.002 0.000 0.208 93 K C 2.051 178.591 176.600 -0.100 0.000 1.048 93 K CA 1.538 57.789 56.287 -0.061 0.000 0.928 93 K CB -0.331 32.150 32.500 -0.031 0.000 0.713 93 K HN 0.948 nan 8.250 nan 0.000 0.442 94 G N 1.562 110.283 108.800 -0.132 0.000 2.442 94 G HA2 -0.248 3.713 3.960 0.002 0.000 0.219 94 G HA3 -0.248 3.713 3.960 0.002 0.000 0.219 94 G C 1.493 176.081 174.900 -0.519 0.000 1.141 94 G CA 0.813 45.751 45.100 -0.270 0.000 0.763 94 G HN 0.169 nan 8.290 nan 0.000 0.554 95 I N 0.135 120.522 120.570 -0.306 0.000 2.252 95 I HA -0.208 3.963 4.170 0.002 0.000 0.245 95 I C 3.043 179.073 176.117 -0.146 0.000 1.102 95 I CA 1.125 62.298 61.300 -0.212 0.000 1.385 95 I CB -0.315 37.587 38.000 -0.164 0.000 1.064 95 I HN 0.269 nan 8.210 nan 0.000 0.414 96 Q N 0.601 120.332 119.800 -0.116 0.000 2.061 96 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 96 Q C 2.115 178.182 176.000 0.111 0.000 0.984 96 Q CA 1.698 57.495 55.803 -0.011 0.000 0.846 96 Q CB -0.219 28.548 28.738 0.050 0.000 0.902 96 Q HN 0.544 nan 8.270 nan 0.000 0.421 97 E N -0.037 120.196 120.200 0.055 0.000 2.085 97 E HA -0.210 4.141 4.350 0.002 0.000 0.194 97 E C 1.829 178.543 176.600 0.189 0.000 0.994 97 E CA 1.090 57.573 56.400 0.139 0.000 0.801 97 E CB -0.157 29.554 29.700 0.020 0.000 0.743 97 E HN 0.549 nan 8.360 nan 0.000 0.453 98 H N 0.299 119.405 119.070 0.061 0.000 2.387 98 H HA -0.100 4.457 4.556 0.002 0.000 0.299 98 H C 2.274 177.596 175.328 -0.009 0.000 1.090 98 H CA 0.695 56.758 56.048 0.025 0.000 1.332 98 H CB 0.016 29.773 29.762 -0.008 0.000 1.386 98 H HN 0.094 nan 8.280 nan 0.000 0.516 99 L N -0.236 121.008 121.223 0.036 0.000 2.079 99 L HA -0.211 4.130 4.340 0.002 0.000 0.210 99 L C 1.802 178.573 176.870 -0.165 0.000 1.081 99 L CA 1.127 55.877 54.840 -0.149 0.000 0.752 99 L CB -0.333 41.520 42.059 -0.343 0.000 0.896 99 L HN 0.244 nan 8.230 nan 0.000 0.433 100 F N -0.854 119.156 119.950 0.099 0.000 2.293 100 F HA -0.099 4.429 4.527 0.002 0.000 0.297 100 F C 2.683 178.535 175.800 0.087 0.000 1.089 100 F CA 0.890 58.945 58.000 0.092 0.000 1.377 100 F CB -0.643 38.390 39.000 0.055 0.000 1.051 100 F HN -0.075 nan 8.300 nan 0.000 0.511 101 S N -0.035 115.810 115.700 0.241 0.000 2.368 101 S HA -0.137 4.334 4.470 0.002 0.000 0.225 101 S C 2.348 177.021 174.600 0.122 0.000 1.030 101 S CA 1.182 59.475 58.200 0.154 0.000 0.999 101 S CB -0.508 62.774 63.200 0.137 0.000 0.844 101 S HN 0.129 nan 8.310 nan 0.000 0.459 102 V N 1.829 121.816 119.914 0.122 0.000 2.295 102 V HA -0.154 3.968 4.120 0.002 0.000 0.246 102 V C 2.259 178.478 176.094 0.209 0.000 1.049 102 V CA 1.681 64.060 62.300 0.131 0.000 1.024 102 V CB -0.640 31.245 31.823 0.103 0.000 0.648 102 V HN 0.376 nan 8.190 nan 0.000 0.447 103 L N 0.343 121.716 121.223 0.250 0.000 2.012 103 L HA -0.180 4.161 4.340 0.002 0.000 0.210 103 L C 2.603 179.531 176.870 0.097 0.000 1.073 103 L CA 2.232 57.171 54.840 0.165 0.000 0.748 103 L CB -0.781 41.373 42.059 0.159 0.000 0.891 103 L HN 0.217 nan 8.230 nan 0.000 0.431 104 R N -0.615 119.965 120.500 0.134 0.000 2.094 104 R HA -0.215 4.127 4.340 0.002 0.000 0.239 104 R C 1.857 178.223 176.300 0.109 0.000 1.137 104 R CA 2.300 58.466 56.100 0.112 0.000 0.943 104 R CB -0.425 29.931 30.300 0.095 0.000 0.850 104 R HN 0.466 nan 8.270 nan 0.000 0.433 105 D N 0.033 120.489 120.400 0.093 0.000 2.162 105 D HA -0.072 4.570 4.640 0.002 0.000 0.203 105 D C 1.936 178.310 176.300 0.124 0.000 0.967 105 D CA 0.610 54.665 54.000 0.091 0.000 0.840 105 D CB -0.048 40.779 40.800 0.045 0.000 0.972 105 D HN 0.199 nan 8.370 nan 0.000 0.482 106 I N 0.850 121.483 120.570 0.105 0.000 2.286 106 I HA -0.171 4.001 4.170 0.002 0.000 0.248 106 I C 2.432 178.591 176.117 0.069 0.000 1.115 106 I CA 0.672 62.025 61.300 0.088 0.000 1.392 106 I CB -1.044 37.010 38.000 0.090 0.000 1.065 106 I HN -0.086 nan 8.210 nan 0.000 0.418 107 V N -0.035 119.915 119.914 0.060 0.000 2.379 107 V HA -0.292 3.830 4.120 0.002 0.000 0.245 107 V C 2.389 178.546 176.094 0.105 0.000 1.044 107 V CA 1.504 63.833 62.300 0.048 0.000 1.036 107 V CB -0.833 31.011 31.823 0.035 0.000 0.664 107 V HN 0.327 nan 8.190 nan 0.000 0.453 108 Y N 0.724 121.058 120.300 0.055 0.000 2.097 108 Y HA -0.250 4.302 4.550 0.003 0.000 0.282 108 Y C 2.418 178.416 175.900 0.163 0.000 1.152 108 Y CA 2.181 60.343 58.100 0.104 0.000 1.136 108 Y CB -0.313 38.158 38.460 0.018 0.000 0.975 108 Y HN 0.035 nan 8.280 nan 0.000 0.498 109 V N 0.936 120.985 119.914 0.225 0.000 2.407 109 V HA -0.274 3.848 4.120 0.002 0.000 0.248 109 V C 1.389 177.521 176.094 0.065 0.000 1.055 109 V CA 1.548 63.941 62.300 0.155 0.000 1.049 109 V CB -0.822 31.095 31.823 0.156 0.000 0.662 109 V HN 0.382 nan 8.190 nan 0.000 0.455 123 N N 2.424 121.197 118.700 0.121 0.000 2.060 123 N HA -0.106 4.635 4.740 0.002 0.000 0.195 123 N C 1.899 177.538 175.510 0.215 0.000 1.028 123 N CA 2.390 55.543 53.050 0.170 0.000 0.861 123 N CB -0.402 38.154 38.487 0.116 0.000 1.029 123 N HN 0.541 nan 8.380 nan 0.000 0.428 124 A N -0.999 121.917 122.820 0.159 0.000 1.873 124 A HA -0.108 4.214 4.320 0.002 0.000 0.215 124 A C 2.331 180.014 177.584 0.164 0.000 1.186 124 A CA 2.154 54.282 52.037 0.151 0.000 0.616 124 A CB -1.226 17.848 19.000 0.123 0.000 0.823 124 A HN 0.429 nan 8.150 nan 0.000 0.442 125 T N -1.036 113.615 114.554 0.162 0.000 2.720 125 T HA -0.190 4.162 4.350 0.002 0.000 0.268 125 T C 1.848 176.665 174.700 0.196 0.000 1.037 125 T CA 1.942 64.144 62.100 0.170 0.000 1.144 125 T CB -0.492 68.457 68.868 0.135 0.000 0.864 125 T HN 0.836 nan 8.240 nan 0.000 0.444 126 H N 1.064 120.211 119.070 0.127 0.000 2.319 126 H HA 0.010 4.568 4.556 0.003 0.000 0.299 126 H C 2.026 177.444 175.328 0.150 0.000 1.092 126 H CA 1.591 57.717 56.048 0.130 0.000 1.302 126 H CB -0.540 29.284 29.762 0.103 0.000 1.373 126 H HN 0.342 nan 8.280 nan 0.000 0.497 127 I N -0.172 120.360 120.570 -0.064 0.000 2.252 127 I HA -0.240 3.931 4.170 0.002 0.000 0.245 127 I C 2.232 178.344 176.117 -0.007 0.000 1.102 127 I CA 1.612 62.851 61.300 -0.101 0.000 1.385 127 I CB -0.357 37.694 38.000 0.085 0.000 1.064 127 I HN 0.369 nan 8.210 nan 0.000 0.414 128 T N 0.599 115.214 114.554 0.101 0.000 2.746 128 T HA -0.132 4.219 4.350 0.002 0.000 0.267 128 T C 1.709 176.533 174.700 0.207 0.000 1.039 128 T CA 1.257 63.466 62.100 0.182 0.000 1.142 128 T CB -0.312 68.704 68.868 0.247 0.000 0.866 128 T HN 0.348 nan 8.240 nan 0.000 0.444 129 N N 0.988 119.816 118.700 0.213 0.000 2.188 129 N HA -0.043 4.699 4.740 0.002 0.000 0.184 129 N C 1.856 177.483 175.510 0.195 0.000 1.018 129 N CA 0.764 53.978 53.050 0.273 0.000 0.858 129 N CB -0.249 38.392 38.487 0.257 0.000 0.989 129 N HN 0.225 nan 8.380 nan 0.000 0.426 130 L N 1.492 122.733 121.223 0.030 0.000 2.027 130 L HA -0.081 4.261 4.340 0.002 0.000 0.206 130 L C 2.183 179.077 176.870 0.040 0.000 1.074 130 L CA 1.265 56.112 54.840 0.011 0.000 0.745 130 L CB -0.664 41.314 42.059 -0.134 0.000 0.898 130 L HN -0.156 nan 8.230 nan 0.000 0.433 131 V N -0.251 119.691 119.914 0.046 0.000 2.282 131 V HA -0.344 3.777 4.120 0.002 0.000 0.249 131 V C 2.368 178.458 176.094 -0.007 0.000 1.057 131 V CA 2.342 64.676 62.300 0.057 0.000 1.032 131 V CB -0.943 30.961 31.823 0.134 0.000 0.645 131 V HN 0.602 nan 8.190 nan 0.000 0.447 132 F N 1.856 121.640 119.950 -0.276 0.000 2.134 132 F HA -0.038 4.491 4.527 0.002 0.000 0.299 132 F C 2.150 177.708 175.800 -0.404 0.000 1.097 132 F CA 1.708 59.276 58.000 -0.719 0.000 1.264 132 F CB -0.896 37.517 39.000 -0.979 0.000 1.001 132 F HN 0.122 nan 8.300 nan 0.000 0.479 133 G N 0.809 109.460 108.800 -0.248 0.000 2.418 133 G HA2 -0.234 3.728 3.960 0.002 0.000 0.217 133 G HA3 -0.234 3.728 3.960 0.002 0.000 0.217 133 G C 1.791 176.335 174.900 -0.594 0.000 1.158 133 G CA 1.238 46.145 45.100 -0.322 0.000 0.771 133 G HN 0.478 nan 8.290 nan 0.000 0.545 134 I N 0.367 120.685 120.570 -0.420 0.000 2.179 134 I HA -0.140 4.032 4.170 0.002 0.000 0.242 134 I C 2.706 178.524 176.117 -0.499 0.000 1.088 134 I CA 0.739 61.712 61.300 -0.545 0.000 1.357 134 I CB -0.195 37.687 38.000 -0.197 0.000 1.051 134 I HN 0.118 nan 8.210 nan 0.000 0.409 135 L N 0.085 121.075 121.223 -0.388 0.000 2.046 135 L HA -0.200 4.141 4.340 0.002 0.000 0.208 135 L C 2.765 179.400 176.870 -0.393 0.000 1.077 135 L CA 1.301 55.953 54.840 -0.314 0.000 0.747 135 L CB -0.567 41.372 42.059 -0.200 0.000 0.896 135 L HN 0.217 nan 8.230 nan 0.000 0.432 136 R N 0.573 120.716 120.500 -0.595 0.000 2.075 136 R HA -0.206 4.135 4.340 0.002 0.000 0.232 136 R C 2.108 178.153 176.300 -0.424 0.000 1.126 136 R CA 1.947 57.709 56.100 -0.563 0.000 0.963 136 R CB -0.211 29.590 30.300 -0.832 0.000 0.858 136 R HN 0.287 nan 8.270 nan 0.000 0.435 137 N N 0.151 118.526 118.700 -0.542 0.000 2.223 137 N HA -0.116 4.626 4.740 0.002 0.000 0.185 137 N C 1.288 176.617 175.510 -0.301 0.000 1.016 137 N CA 1.479 54.248 53.050 -0.467 0.000 0.863 137 N CB -0.066 37.871 38.487 -0.917 0.000 0.983 137 N HN 0.346 nan 8.380 nan 0.000 0.429 138 A N -0.751 121.891 122.820 -0.296 0.000 2.206 138 A HA 0.332 4.653 4.320 0.002 0.000 0.211 138 A C 1.547 179.054 177.584 -0.129 0.000 1.158 138 A CA 0.724 52.657 52.037 -0.173 0.000 0.761 138 A CB -0.849 18.058 19.000 -0.156 0.000 0.801 138 A HN 0.491 nan 8.150 nan 0.000 0.473 139 G N -1.954 106.755 108.800 -0.153 0.000 2.153 139 G HA2 -0.107 3.855 3.960 0.002 0.000 0.252 139 G HA3 -0.107 3.855 3.960 0.002 0.000 0.252 139 G C 0.958 175.805 174.900 -0.089 0.000 0.994 139 G CA 0.724 45.757 45.100 -0.112 0.000 0.698 139 G HN 1.437 nan 8.290 nan 0.000 0.521 140 A N -0.787 121.973 122.820 -0.100 0.000 2.169 140 A HA 0.574 4.896 4.320 0.002 0.000 0.212 140 A C 1.191 178.760 177.584 -0.025 0.000 1.153 140 A CA 0.788 52.792 52.037 -0.055 0.000 0.756 140 A CB 0.098 19.063 19.000 -0.058 0.000 0.813 140 A HN 0.760 nan 8.150 nan 0.000 0.471 141 L N 1.397 122.587 121.223 -0.055 0.000 2.335 141 L HA 0.414 4.756 4.340 0.002 0.000 0.268 141 L C -0.996 175.888 176.870 0.024 0.000 1.037 141 L CA -0.269 54.573 54.840 0.004 0.000 0.895 141 L CB 0.975 43.002 42.059 -0.052 0.000 1.266 141 L HN 0.179 nan 8.230 nan 0.000 0.439 142 I N 4.488 125.093 120.570 0.058 0.000 2.337 142 I HA 0.152 4.323 4.170 0.002 0.000 0.291 142 I C -1.298 174.875 176.117 0.094 0.000 1.046 142 I CA -1.506 59.825 61.300 0.052 0.000 1.324 142 I CB 1.313 39.337 38.000 0.040 0.000 1.409 142 I HN 0.313 nan 8.210 nan 0.000 0.494 143 P HA -0.065 nan 4.420 nan 0.000 0.216 143 P C 1.422 178.793 177.300 0.117 0.000 1.153 143 P CA 0.747 63.910 63.100 0.105 0.000 0.844 143 P CB 0.294 32.038 31.700 0.073 0.000 0.787 144 G N -1.026 107.830 108.800 0.093 0.000 2.985 144 G HA2 0.255 4.217 3.960 0.002 0.000 0.209 144 G HA3 0.255 4.217 3.960 0.002 0.000 0.209 144 G C 0.438 175.416 174.900 0.130 0.000 1.165 144 G CA 0.155 45.315 45.100 0.101 0.000 0.776 144 G HN 0.395 nan 8.290 nan 0.000 0.541 145 A N 0.159 123.062 122.820 0.139 0.000 2.363 145 A HA 0.602 4.923 4.320 0.002 0.000 0.270 145 A C 0.567 178.208 177.584 0.095 0.000 1.121 145 A CA -0.126 51.975 52.037 0.107 0.000 0.800 145 A CB 0.499 19.557 19.000 0.097 0.000 1.052 145 A HN 0.121 nan 8.150 nan 0.000 0.493 146 T N 2.739 117.291 114.554 -0.003 0.000 2.918 146 T HA 0.399 4.750 4.350 0.002 0.000 0.302 146 T C -2.388 172.133 174.700 -0.297 0.000 1.045 146 T CA -1.090 60.885 62.100 -0.208 0.000 1.114 146 T CB -0.064 68.706 68.868 -0.163 0.000 0.965 146 T HN 0.430 nan 8.240 nan 0.000 0.540 147 P HA 0.175 nan 4.420 nan 0.000 0.263 147 P C -0.128 176.939 177.300 -0.390 0.000 1.195 147 P CA 0.231 62.839 63.100 -0.821 0.000 0.762 147 P CB 0.210 31.289 31.700 -1.035 0.000 0.799 148 N N 2.153 120.785 118.700 -0.112 0.000 2.093 148 N HA 0.037 4.779 4.740 0.002 0.000 0.226 148 N C -1.193 174.424 175.510 0.178 0.000 1.388 148 N CA -0.148 52.924 53.050 0.037 0.000 0.752 148 N CB -0.610 37.878 38.487 0.002 0.000 1.240 148 N HN 0.186 nan 8.380 nan 0.000 0.529 149 L N 1.395 122.857 121.223 0.399 0.000 2.282 149 L HA 0.645 4.986 4.340 0.002 0.000 0.288 149 L C -0.981 175.926 176.870 0.061 0.000 1.033 149 L CA -0.660 54.298 54.840 0.195 0.000 0.807 149 L CB 1.558 43.687 42.059 0.117 0.000 1.209 149 L HN -0.043 nan 8.230 nan 0.000 0.423 150 V N 6.066 125.991 119.914 0.018 0.000 2.384 150 V HA 0.379 4.500 4.120 0.002 0.000 0.287 150 V C -0.098 175.913 176.094 -0.138 0.000 1.020 150 V CA -0.780 61.475 62.300 -0.074 0.000 0.850 150 V CB 1.684 33.468 31.823 -0.066 0.000 0.987 150 V HN 0.512 nan 8.190 nan 0.000 0.436 151 V N 4.224 123.968 119.914 -0.284 0.000 2.530 151 V HA 0.207 4.328 4.120 0.002 0.000 0.282 151 V C 0.151 175.900 176.094 -0.575 0.000 1.048 151 V CA -0.112 61.910 62.300 -0.463 0.000 0.997 151 V CB 1.156 32.532 31.823 -0.745 0.000 0.987 151 V HN 1.000 nan 8.190 nan 0.000 0.477 152 C N 5.827 124.871 119.300 -0.427 0.000 2.345 152 C HA 0.632 5.093 4.460 0.002 0.000 0.323 152 C C -0.484 174.427 174.990 -0.130 0.000 1.276 152 C CA -1.027 57.832 59.018 -0.265 0.000 1.543 152 C CB 0.440 28.191 27.740 0.017 0.000 2.211 152 C HN 0.849 nan 8.230 nan 0.000 0.493 153 W N 1.703 122.924 121.300 -0.131 0.000 2.799 153 W HA 0.755 5.417 4.660 0.003 0.000 0.349 153 W C 0.270 176.831 176.519 0.071 0.000 1.100 153 W CA -0.397 56.888 57.345 -0.101 0.000 1.174 153 W CB 1.810 31.155 29.460 -0.191 0.000 1.427 153 W HN 1.044 nan 8.180 nan 0.000 0.547 154 G N -0.193 108.788 108.800 0.302 0.000 2.340 154 G HA2 0.433 4.394 3.960 0.002 0.000 0.298 154 G HA3 0.433 4.394 3.960 0.002 0.000 0.298 154 G C -0.812 174.141 174.900 0.089 0.000 1.498 154 G CA -0.426 44.826 45.100 0.254 0.000 0.847 154 G HN 0.629 nan 8.290 nan 0.000 0.594 155 G N -0.662 108.132 108.800 -0.010 0.000 2.441 155 G HA2 0.430 4.392 3.960 0.002 0.000 0.243 155 G HA3 0.430 4.392 3.960 0.002 0.000 0.243 155 G C 1.034 175.915 174.900 -0.031 0.000 1.281 155 G CA 0.560 45.609 45.100 -0.084 0.000 0.854 155 G HN 1.177 nan 8.290 nan 0.000 0.560 156 H N -0.044 118.985 119.070 -0.069 0.000 2.502 156 H HA 0.041 4.598 4.556 0.002 0.000 0.283 156 H C 0.584 175.885 175.328 -0.046 0.000 1.015 156 H CA 0.999 57.025 56.048 -0.037 0.000 1.298 156 H CB 0.383 30.125 29.762 -0.033 0.000 1.411 156 H HN 0.304 nan 8.280 nan 0.000 0.556 157 S N 1.517 116.832 115.700 -0.641 0.000 2.622 157 S HA 0.538 5.009 4.470 0.002 0.000 0.283 157 S C -0.323 174.101 174.600 -0.294 0.000 1.197 157 S CA -0.874 57.032 58.200 -0.490 0.000 1.146 157 S CB -0.563 62.242 63.200 -0.658 0.000 1.007 157 S HN 0.453 nan 8.310 nan 0.000 0.478 158 I N 1.937 122.397 120.570 -0.184 0.000 2.865 158 I HA 0.680 4.852 4.170 0.002 0.000 0.302 158 I C -0.235 175.823 176.117 -0.099 0.000 1.140 158 I CA -1.269 59.947 61.300 -0.140 0.000 1.021 158 I CB 1.887 39.821 38.000 -0.111 0.000 1.233 158 I HN 0.517 nan 8.210 nan 0.000 0.427 159 N N 2.625 121.272 118.700 -0.088 0.000 2.317 159 N HA 0.089 4.831 4.740 0.002 0.000 0.245 159 N C 0.485 175.979 175.510 -0.026 0.000 1.294 159 N CA -0.177 52.834 53.050 -0.064 0.000 0.924 159 N CB 0.382 38.834 38.487 -0.059 0.000 1.186 159 N HN 0.654 nan 8.380 nan 0.000 0.495 160 E N -0.319 119.865 120.200 -0.025 0.000 2.110 160 E HA -0.099 4.252 4.350 0.002 0.000 0.193 160 E C 1.738 178.371 176.600 0.054 0.000 0.988 160 E CA 0.829 57.237 56.400 0.014 0.000 0.804 160 E CB -0.385 29.308 29.700 -0.012 0.000 0.745 160 E HN 0.464 nan 8.360 nan 0.000 0.458 161 V N 1.523 121.450 119.914 0.021 0.000 2.287 161 V HA -0.261 3.861 4.120 0.002 0.000 0.248 161 V C 2.228 178.346 176.094 0.040 0.000 1.053 161 V CA 1.933 64.250 62.300 0.029 0.000 1.027 161 V CB -0.441 31.385 31.823 0.005 0.000 0.646 161 V HN 0.265 nan 8.190 nan 0.000 0.447 162 E N -1.127 119.072 120.200 -0.003 0.000 2.077 162 E HA -0.267 4.084 4.350 0.002 0.000 0.193 162 E C 2.101 178.686 176.600 -0.026 0.000 0.989 162 E CA 1.787 58.167 56.400 -0.034 0.000 0.800 162 E CB -0.246 29.392 29.700 -0.103 0.000 0.746 162 E HN 0.765 nan 8.360 nan 0.000 0.452 163 Y N 1.671 121.903 120.300 -0.113 0.000 2.163 163 Y HA -0.227 4.325 4.550 0.003 0.000 0.288 163 Y C 2.347 178.173 175.900 -0.123 0.000 1.136 163 Y CA 1.481 59.497 58.100 -0.140 0.000 1.147 163 Y CB 0.089 38.482 38.460 -0.112 0.000 0.987 163 Y HN -0.059 nan 8.280 nan 0.000 0.509 164 Q N -0.808 119.010 119.800 0.030 0.000 2.124 164 Q HA -0.250 4.092 4.340 0.002 0.000 0.202 164 Q C 2.110 178.039 176.000 -0.118 0.000 0.977 164 Q CA 1.826 57.601 55.803 -0.047 0.000 0.850 164 Q CB -0.947 27.809 28.738 0.030 0.000 0.901 164 Q HN 0.698 nan 8.270 nan 0.000 0.429 165 Y N 1.953 122.153 120.300 -0.167 0.000 2.128 165 Y HA -0.274 4.278 4.550 0.003 0.000 0.284 165 Y C 2.618 178.353 175.900 -0.275 0.000 1.154 165 Y CA 2.349 60.355 58.100 -0.157 0.000 1.149 165 Y CB -0.349 38.057 38.460 -0.091 0.000 0.976 165 Y HN 0.310 nan 8.280 nan 0.000 0.505 166 T N -1.568 112.729 114.554 -0.428 0.000 2.833 166 T HA -0.220 4.131 4.350 0.002 0.000 0.269 166 T C 2.084 176.491 174.700 -0.490 0.000 1.054 166 T CA 1.497 63.127 62.100 -0.783 0.000 1.135 166 T CB -0.435 67.793 68.868 -1.067 0.000 0.869 166 T HN 0.346 nan 8.240 nan 0.000 0.466 167 R N 0.917 121.131 120.500 -0.477 0.000 2.073 167 R HA -0.029 4.312 4.340 0.002 0.000 0.229 167 R C 2.616 178.766 176.300 -0.249 0.000 1.120 167 R CA 1.543 57.423 56.100 -0.367 0.000 0.967 167 R CB -0.157 29.922 30.300 -0.370 0.000 0.862 167 R HN 0.630 nan 8.270 nan 0.000 0.436 168 E N -0.213 119.820 120.200 -0.278 0.000 2.058 168 E HA -0.174 4.178 4.350 0.002 0.000 0.194 168 E C 2.006 178.483 176.600 -0.205 0.000 0.997 168 E CA 1.518 57.770 56.400 -0.246 0.000 0.801 168 E CB -0.035 29.475 29.700 -0.317 0.000 0.746 168 E HN 0.120 nan 8.360 nan 0.000 0.450 169 V N 1.046 120.796 119.914 -0.273 0.000 2.287 169 V HA -0.240 3.882 4.120 0.002 0.000 0.248 169 V C 2.400 178.455 176.094 -0.065 0.000 1.053 169 V CA 2.083 64.314 62.300 -0.115 0.000 1.027 169 V CB -1.077 30.820 31.823 0.123 0.000 0.646 169 V HN 0.431 nan 8.190 nan 0.000 0.447 170 G N -1.186 107.563 108.800 -0.086 0.000 2.422 170 G HA2 -0.324 3.637 3.960 0.002 0.000 0.218 170 G HA3 -0.324 3.637 3.960 0.002 0.000 0.218 170 G C 1.553 176.375 174.900 -0.131 0.000 1.146 170 G CA 1.073 46.106 45.100 -0.112 0.000 0.769 170 G HN 0.621 nan 8.290 nan 0.000 0.547 171 H N 0.929 119.885 119.070 -0.189 0.000 2.319 171 H HA -0.062 4.495 4.556 0.002 0.000 0.299 171 H C 2.373 177.604 175.328 -0.162 0.000 1.092 171 H CA 1.696 57.639 56.048 -0.174 0.000 1.302 171 H CB 0.071 29.745 29.762 -0.146 0.000 1.373 171 H HN 0.268 nan 8.280 nan 0.000 0.497 172 E N 0.907 121.050 120.200 -0.094 0.000 2.085 172 E HA -0.148 4.203 4.350 0.002 0.000 0.194 172 E C 2.745 179.243 176.600 -0.171 0.000 0.994 172 E CA 0.604 56.923 56.400 -0.136 0.000 0.801 172 E CB -0.339 29.319 29.700 -0.071 0.000 0.743 172 E HN 0.538 nan 8.360 nan 0.000 0.453 173 L N 0.212 121.341 121.223 -0.157 0.000 2.046 173 L HA -0.107 4.234 4.340 0.002 0.000 0.208 173 L C 2.573 179.308 176.870 -0.225 0.000 1.077 173 L CA 1.347 56.099 54.840 -0.146 0.000 0.747 173 L CB -0.898 41.103 42.059 -0.096 0.000 0.896 173 L HN 0.193 nan 8.230 nan 0.000 0.432 174 G N 0.273 108.834 108.800 -0.398 0.000 2.446 174 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 174 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 174 G C 1.613 176.310 174.900 -0.339 0.000 1.168 174 G CA 0.554 45.220 45.100 -0.723 0.000 0.771 174 G HN 0.238 nan 8.290 nan 0.000 0.551 175 L N -0.397 120.624 121.223 -0.336 0.000 2.191 175 L HA -0.007 4.335 4.340 0.002 0.000 0.212 175 L C 2.695 179.467 176.870 -0.163 0.000 1.103 175 L CA 0.787 55.482 54.840 -0.243 0.000 0.769 175 L CB -0.157 41.733 42.059 -0.283 0.000 0.908 175 L HN 0.156 nan 8.230 nan 0.000 0.438 176 R N 0.014 120.415 120.500 -0.166 0.000 2.356 176 R HA 0.069 4.411 4.340 0.002 0.000 0.234 176 R C -0.158 176.031 176.300 -0.185 0.000 0.929 176 R CA -0.076 55.939 56.100 -0.142 0.000 1.084 176 R CB 0.128 30.358 30.300 -0.116 0.000 1.105 176 R HN 0.228 nan 8.270 nan 0.000 0.515 177 E N 0.642 120.691 120.200 -0.252 0.000 2.476 177 E HA -0.226 4.125 4.350 0.002 0.000 0.251 177 E C -0.827 175.519 176.600 -0.424 0.000 1.130 177 E CA 0.360 56.385 56.400 -0.625 0.000 0.736 177 E CB -1.326 27.954 29.700 -0.701 0.000 1.298 177 E HN 0.372 nan 8.360 nan 0.000 0.400 178 L N 0.451 121.612 121.223 -0.104 0.000 2.334 178 L HA 0.427 4.768 4.340 0.002 0.000 0.275 178 L C 0.770 177.773 176.870 0.223 0.000 1.036 178 L CA -0.934 53.914 54.840 0.014 0.000 0.807 178 L CB 1.005 43.058 42.059 -0.010 0.000 1.231 178 L HN 0.009 nan 8.230 nan 0.000 0.438 179 N N 1.739 120.574 118.700 0.225 0.000 2.482 179 N HA 0.609 5.351 4.740 0.002 0.000 0.279 179 N C -0.806 174.859 175.510 0.259 0.000 1.182 179 N CA -0.377 52.870 53.050 0.328 0.000 0.969 179 N CB 2.049 40.699 38.487 0.271 0.000 1.201 179 N HN 0.374 nan 8.380 nan 0.000 0.523 180 I N 0.298 121.064 120.570 0.326 0.000 2.509 180 I HA 0.312 4.484 4.170 0.002 0.000 0.293 180 I C -0.510 175.725 176.117 0.197 0.000 1.020 180 I CA -0.753 60.667 61.300 0.200 0.000 1.088 180 I CB 1.983 40.071 38.000 0.147 0.000 1.267 180 I HN 0.316 nan 8.210 nan 0.000 0.430 181 C N 5.209 124.583 119.300 0.123 0.000 2.396 181 C HA 0.849 5.311 4.460 0.002 0.000 0.321 181 C C -0.072 175.029 174.990 0.185 0.000 1.233 181 C CA 0.129 59.255 59.018 0.180 0.000 1.440 181 C CB 0.957 28.801 27.740 0.174 0.000 2.110 181 C HN 0.948 nan 8.230 nan 0.000 0.473 182 T N 2.841 117.582 114.554 0.312 0.000 2.671 182 T HA 0.717 5.068 4.350 0.002 0.000 0.300 182 T C 0.377 175.373 174.700 0.493 0.000 1.238 182 T CA 0.466 62.748 62.100 0.303 0.000 1.020 182 T CB 1.194 70.159 68.868 0.163 0.000 1.503 182 T HN 1.092 nan 8.240 nan 0.000 0.497 183 G N -0.234 108.817 108.800 0.418 0.000 2.504 183 G HA2 0.501 4.462 3.960 0.002 0.000 0.257 183 G HA3 0.501 4.462 3.960 0.002 0.000 0.257 183 G C -0.193 174.825 174.900 0.196 0.000 1.451 183 G CA -0.200 45.120 45.100 0.368 0.000 1.059 183 G HN 0.925 nan 8.290 nan 0.000 0.550 184 C N -2.258 117.115 119.300 0.122 0.000 2.822 184 C HA 1.012 5.474 4.460 0.002 0.000 0.341 184 C C 0.839 175.870 174.990 0.067 0.000 1.301 184 C CA 0.711 59.773 59.018 0.073 0.000 1.706 184 C CB 0.805 28.558 27.740 0.021 0.000 2.178 184 C HN 1.694 nan 8.230 nan 0.000 0.481 185 G N 1.740 110.575 108.800 0.058 0.000 2.526 185 G HA2 0.029 3.990 3.960 0.002 0.000 0.250 185 G HA3 0.029 3.990 3.960 0.002 0.000 0.250 185 G C -3.123 171.828 174.900 0.086 0.000 1.289 185 G CA -0.344 44.792 45.100 0.061 0.000 0.947 185 G HN 0.626 nan 8.290 nan 0.000 0.517 186 P HA 0.576 nan 4.420 nan 0.000 0.302 186 P C 1.254 178.627 177.300 0.122 0.000 1.307 186 P CA 1.447 64.605 63.100 0.097 0.000 0.754 186 P CB 0.549 32.289 31.700 0.067 0.000 1.298 187 G N -0.462 108.416 108.800 0.129 0.000 2.556 187 G HA2 -0.136 3.825 3.960 0.002 0.000 0.283 187 G HA3 -0.136 3.825 3.960 0.002 0.000 0.283 187 G C 0.393 175.378 174.900 0.140 0.000 1.177 187 G CA 0.401 45.592 45.100 0.151 0.000 0.978 187 G HN 0.801 nan 8.290 nan 0.000 0.554 191 G N 1.924 110.581 108.800 -0.239 0.000 2.433 191 G HA2 -0.017 3.944 3.960 0.002 0.000 0.216 191 G HA3 -0.017 3.944 3.960 0.002 0.000 0.216 191 G C -1.672 172.989 174.900 -0.398 0.000 1.186 191 G CA 0.775 45.489 45.100 -0.643 0.000 0.779 191 G HN 0.207 nan 8.290 nan 0.000 0.543 195 G N 1.379 110.090 108.800 -0.148 0.000 2.402 195 G HA2 -0.154 3.807 3.960 0.002 0.000 0.216 195 G HA3 -0.154 3.807 3.960 0.002 0.000 0.216 195 G C 1.491 176.347 174.900 -0.074 0.000 1.162 195 G CA 1.143 46.188 45.100 -0.093 0.000 0.777 195 G HN 0.303 nan 8.290 nan 0.000 0.539 196 A N 1.021 123.734 122.820 -0.178 0.000 2.014 196 A HA 0.394 4.715 4.320 0.002 0.000 0.218 196 A C 2.747 180.280 177.584 -0.085 0.000 1.163 196 A CA 1.827 53.716 52.037 -0.247 0.000 0.652 196 A CB -0.572 18.257 19.000 -0.286 0.000 0.808 196 A HN 0.692 nan 8.150 nan 0.000 0.449 197 A N -0.383 122.442 122.820 0.009 0.000 1.908 197 A HA -0.051 4.271 4.320 0.002 0.000 0.218 197 A C 2.223 179.828 177.584 0.035 0.000 1.181 197 A CA 1.932 54.016 52.037 0.077 0.000 0.627 197 A CB -0.851 18.183 19.000 0.056 0.000 0.818 197 A HN 0.361 nan 8.150 nan 0.000 0.445 198 V N -0.333 119.601 119.914 0.033 0.000 2.270 198 V HA -0.132 3.990 4.120 0.002 0.000 0.245 198 V C 2.848 178.970 176.094 0.046 0.000 1.043 198 V CA 1.951 64.295 62.300 0.074 0.000 1.014 198 V CB -1.435 30.463 31.823 0.126 0.000 0.645 198 V HN 0.603 nan 8.190 nan 0.000 0.447 199 G N -1.268 107.491 108.800 -0.067 0.000 2.446 199 G HA2 -0.280 3.681 3.960 0.002 0.000 0.217 199 G HA3 -0.280 3.681 3.960 0.002 0.000 0.217 199 G C 1.377 176.192 174.900 -0.141 0.000 1.168 199 G CA 1.182 46.081 45.100 -0.335 0.000 0.771 199 G HN 0.635 nan 8.290 nan 0.000 0.551 200 H N 0.313 119.375 119.070 -0.014 0.000 2.387 200 H HA 0.108 4.665 4.556 0.002 0.000 0.299 200 H C 2.930 178.295 175.328 0.062 0.000 1.090 200 H CA 0.656 56.743 56.048 0.066 0.000 1.332 200 H CB 0.142 29.975 29.762 0.119 0.000 1.386 200 H HN 0.432 nan 8.280 nan 0.000 0.516 201 A N 1.224 124.130 122.820 0.143 0.000 1.933 201 A HA -0.194 4.127 4.320 0.002 0.000 0.218 201 A C 2.071 179.700 177.584 0.074 0.000 1.175 201 A CA 1.548 53.640 52.037 0.091 0.000 0.628 201 A CB -0.228 18.806 19.000 0.057 0.000 0.814 201 A HN 0.326 nan 8.150 nan 0.000 0.444 202 K N -1.172 119.260 120.400 0.054 0.000 2.148 202 K HA -0.132 4.190 4.320 0.002 0.000 0.204 202 K C 2.048 178.671 176.600 0.038 0.000 1.050 202 K CA 1.443 57.751 56.287 0.036 0.000 0.942 202 K CB -0.013 32.493 32.500 0.011 0.000 0.724 202 K HN 0.457 nan 8.250 nan 0.000 0.446 203 Q N 0.567 120.401 119.800 0.056 0.000 2.360 203 Q HA 0.029 4.371 4.340 0.002 0.000 0.202 203 Q C -0.559 175.515 176.000 0.125 0.000 0.915 203 Q CA 0.256 56.104 55.803 0.074 0.000 0.943 203 Q CB 0.340 29.109 28.738 0.051 0.000 1.064 203 Q HN 0.035 nan 8.270 nan 0.000 0.511 204 R N -0.696 119.877 120.500 0.123 0.000 3.525 204 R HA -0.258 4.083 4.340 0.002 0.000 0.276 204 R C -1.110 175.284 176.300 0.156 0.000 1.116 204 R CA 0.634 56.802 56.100 0.112 0.000 0.745 204 R CB -3.047 27.297 30.300 0.073 0.000 1.185 204 R HN 0.369 nan 8.270 nan 0.000 0.454 205 Y N 1.557 121.893 120.300 0.060 0.000 2.632 205 Y HA 0.125 4.676 4.550 0.001 0.000 0.336 205 Y C 1.471 177.386 175.900 0.024 0.000 1.237 205 Y CA -0.191 57.920 58.100 0.019 0.000 1.595 205 Y CB 0.093 38.565 38.460 0.020 0.000 1.508 205 Y HN 0.229 nan 8.280 nan 0.000 0.480 206 S N 0.739 116.361 115.700 -0.131 0.000 2.453 206 S HA -0.152 4.319 4.470 0.002 0.000 0.231 206 S C 1.300 175.721 174.600 -0.299 0.000 1.005 206 S CA 0.898 59.047 58.200 -0.086 0.000 0.949 206 S CB -0.203 62.951 63.200 -0.077 0.000 0.774 206 S HN 0.753 nan 8.310 nan 0.000 0.510 207 E N 1.752 121.600 120.200 -0.588 0.000 2.416 207 E HA -0.031 4.320 4.350 0.002 0.000 0.189 207 E C 0.063 176.219 176.600 -0.739 0.000 1.091 207 E CA -0.732 55.275 56.400 -0.654 0.000 0.889 207 E CB -1.157 28.192 29.700 -0.586 0.000 1.015 207 E HN 0.826 nan 8.360 nan 0.000 0.479 208 Y N 1.124 121.023 120.300 -0.668 0.000 2.788 208 Y HA 0.151 4.702 4.550 0.002 0.000 0.341 208 Y C -0.072 175.585 175.900 -0.405 0.000 1.258 208 Y CA -0.599 57.186 58.100 -0.524 0.000 1.503 208 Y CB 0.444 38.457 38.460 -0.745 0.000 1.325 208 Y HN -0.160 nan 8.280 nan 0.000 0.614 209 R N 3.413 123.832 120.500 -0.135 0.000 2.476 209 R HA 0.350 4.691 4.340 0.002 0.000 0.305 209 R C -1.958 174.488 176.300 0.244 0.000 0.965 209 R CA -0.925 55.129 56.100 -0.076 0.000 0.867 209 R CB 1.345 31.649 30.300 0.007 0.000 1.176 209 R HN 0.619 nan 8.270 nan 0.000 0.447 210 Y N 3.360 123.790 120.300 0.217 0.000 2.555 210 Y HA 0.330 4.882 4.550 0.002 0.000 0.326 210 Y C -0.513 175.481 175.900 0.156 0.000 0.984 210 Y CA -1.318 56.915 58.100 0.222 0.000 1.298 210 Y CB 0.998 39.618 38.460 0.267 0.000 1.094 210 Y HN 0.352 nan 8.280 nan 0.000 0.500 211 L N 2.770 124.164 121.223 0.285 0.000 2.275 211 L HA 0.715 5.057 4.340 0.002 0.000 0.288 211 L C 0.710 177.690 176.870 0.184 0.000 1.046 211 L CA -0.162 54.791 54.840 0.188 0.000 0.805 211 L CB 1.462 43.609 42.059 0.146 0.000 1.193 211 L HN 0.725 nan 8.230 nan 0.000 0.426 212 G N 5.064 113.943 108.800 0.132 0.000 2.487 212 G HA2 0.639 4.600 3.960 0.002 0.000 0.314 212 G HA3 0.639 4.600 3.960 0.002 0.000 0.314 212 G C -0.992 173.935 174.900 0.044 0.000 1.267 212 G CA -0.459 44.707 45.100 0.110 0.000 0.937 212 G HN 0.395 nan 8.290 nan 0.000 0.481 213 L N 1.766 123.021 121.223 0.053 0.000 2.317 213 L HA 0.774 5.116 4.340 0.002 0.000 0.281 213 L C 0.383 177.222 176.870 -0.051 0.000 1.024 213 L CA -0.671 54.120 54.840 -0.081 0.000 0.810 213 L CB 2.245 44.104 42.059 -0.334 0.000 1.240 213 L HN 0.572 nan 8.230 nan 0.000 0.427 214 T N 1.170 115.679 114.554 -0.075 0.000 2.754 214 T HA 0.602 4.954 4.350 0.002 0.000 0.296 214 T C -1.827 172.842 174.700 -0.052 0.000 1.205 214 T CA -0.449 61.623 62.100 -0.045 0.000 1.009 214 T CB 2.180 71.026 68.868 -0.036 0.000 1.368 214 T HN 0.780 nan 8.240 nan 0.000 0.509 215 E N 0.162 120.342 120.200 -0.032 0.000 2.413 215 E HA 0.588 4.939 4.350 0.002 0.000 0.277 215 E C -2.629 173.964 176.600 -0.012 0.000 0.958 215 E CA -1.574 54.813 56.400 -0.021 0.000 0.779 215 E CB 1.184 30.873 29.700 -0.019 0.000 1.278 215 E HN 0.199 nan 8.360 nan 0.000 0.456 216 P HA -0.165 nan 4.420 nan 0.000 0.218 216 P C 0.814 178.113 177.300 -0.003 0.000 1.148 216 P CA 1.936 65.036 63.100 -0.000 0.000 0.822 216 P CB 0.145 31.853 31.700 0.014 0.000 0.784 217 S N -2.314 113.387 115.700 0.003 0.000 2.558 217 S HA 0.062 4.534 4.470 0.002 0.000 0.217 217 S C 1.593 176.193 174.600 -0.000 0.000 0.975 217 S CA 0.203 58.406 58.200 0.006 0.000 0.912 217 S CB -0.813 62.395 63.200 0.015 0.000 0.776 217 S HN 0.063 nan 8.310 nan 0.000 0.526 218 I N 0.095 120.660 120.570 -0.008 0.000 4.181 218 I HA 0.428 4.599 4.170 0.002 0.000 0.331 218 I C 1.486 177.587 176.117 -0.026 0.000 1.312 218 I CA -0.113 61.176 61.300 -0.019 0.000 1.146 218 I CB 0.205 38.193 38.000 -0.020 0.000 1.074 218 I HN 0.264 nan 8.210 nan 0.000 0.402 219 I N 0.435 120.989 120.570 -0.026 0.000 2.394 219 I HA -0.216 3.956 4.170 0.002 0.000 0.251 219 I C 2.371 178.466 176.117 -0.036 0.000 1.136 219 I CA 1.437 62.716 61.300 -0.035 0.000 1.425 219 I CB 0.080 38.054 38.000 -0.044 0.000 1.079 219 I HN 0.282 nan 8.210 nan 0.000 0.425 220 A N 0.672 123.473 122.820 -0.031 0.000 1.898 220 A HA -0.136 4.185 4.320 0.002 0.000 0.216 220 A C 2.453 180.028 177.584 -0.014 0.000 1.181 220 A CA 1.631 53.653 52.037 -0.025 0.000 0.620 220 A CB -0.914 18.077 19.000 -0.015 0.000 0.819 220 A HN 0.524 nan 8.150 nan 0.000 0.442 221 A N -0.760 122.047 122.820 -0.021 0.000 1.969 221 A HA -0.001 4.321 4.320 0.002 0.000 0.218 221 A C 1.035 178.598 177.584 -0.035 0.000 1.169 221 A CA 1.243 53.262 52.037 -0.030 0.000 0.635 221 A CB -0.132 18.834 19.000 -0.056 0.000 0.810 221 A HN 0.558 nan 8.150 nan 0.000 0.445 222 E N 0.190 120.370 120.200 -0.034 0.000 3.374 222 E HA 0.211 4.563 4.350 0.002 0.000 0.223 222 E C -2.874 173.721 176.600 -0.007 0.000 1.210 222 E CA -2.101 54.287 56.400 -0.019 0.000 0.987 222 E CB 1.415 31.095 29.700 -0.034 0.000 1.322 222 E HN 0.321 nan 8.360 nan 0.000 0.404 223 P HA 0.138 nan 4.420 nan 0.000 0.275 223 P C -2.532 174.764 177.300 -0.006 0.000 1.227 223 P CA -1.534 61.558 63.100 -0.014 0.000 0.781 223 P CB 0.300 31.997 31.700 -0.006 0.000 0.906 224 P HA 0.055 nan 4.420 nan 0.000 0.275 224 P C -0.050 177.281 177.300 0.051 0.000 1.227 224 P CA -0.063 63.009 63.100 -0.046 0.000 0.781 224 P CB 0.549 32.097 31.700 -0.253 0.000 0.906 225 N N 3.262 122.022 118.700 0.101 0.000 2.525 225 N HA 0.068 4.810 4.740 0.002 0.000 0.271 225 N C -1.569 174.104 175.510 0.273 0.000 1.194 225 N CA -1.640 51.499 53.050 0.148 0.000 0.964 225 N CB 0.609 39.169 38.487 0.122 0.000 1.126 225 N HN 0.143 nan 8.380 nan 0.000 0.452 226 P HA -0.058 nan 4.420 nan 0.000 0.221 226 P C 1.421 178.808 177.300 0.145 0.000 1.145 226 P CA 0.775 63.951 63.100 0.127 0.000 0.795 226 P CB 0.268 31.989 31.700 0.036 0.000 0.775 227 I N -1.132 119.551 120.570 0.189 0.000 2.676 227 I HA -0.071 4.100 4.170 0.002 0.000 0.259 227 I C 0.071 176.405 176.117 0.363 0.000 1.194 227 I CA 0.392 61.836 61.300 0.240 0.000 1.473 227 I CB 0.152 38.275 38.000 0.206 0.000 1.096 227 I HN -0.307 nan 8.210 nan 0.000 0.443 228 V N 4.106 124.233 119.914 0.356 0.000 2.509 228 V HA -0.117 4.005 4.120 0.002 0.000 0.297 228 V C 1.041 177.379 176.094 0.407 0.000 1.014 228 V CA 0.612 63.146 62.300 0.389 0.000 1.127 228 V CB 0.181 32.168 31.823 0.273 0.000 0.925 228 V HN 0.579 nan 8.190 nan 0.000 0.480 229 N N 3.533 122.423 118.700 0.317 0.000 2.236 229 N HA 0.019 4.760 4.740 0.002 0.000 0.196 229 N C 0.204 175.784 175.510 0.117 0.000 1.114 229 N CA 0.032 53.181 53.050 0.165 0.000 0.859 229 N CB 0.563 39.063 38.487 0.021 0.000 0.982 229 N HN 0.775 nan 8.380 nan 0.000 0.493 230 E N 0.821 121.110 120.200 0.148 0.000 2.518 230 E HA 0.183 4.535 4.350 0.002 0.000 0.240 230 E C -1.411 175.242 176.600 0.089 0.000 0.996 230 E CA -0.704 55.754 56.400 0.095 0.000 0.768 230 E CB 1.483 31.211 29.700 0.047 0.000 1.329 230 E HN 0.074 nan 8.360 nan 0.000 0.408 231 L N 3.133 124.407 121.223 0.085 0.000 2.305 231 L HA 0.379 4.720 4.340 0.002 0.000 0.281 231 L C -1.056 175.802 176.870 -0.020 0.000 1.085 231 L CA -0.430 54.392 54.840 -0.030 0.000 0.813 231 L CB 1.271 43.217 42.059 -0.189 0.000 1.157 231 L HN 0.170 nan 8.230 nan 0.000 0.436 232 V N 6.324 126.212 119.914 -0.043 0.000 2.577 232 V HA 0.477 4.598 4.120 0.002 0.000 0.303 232 V C -0.008 176.049 176.094 -0.061 0.000 1.042 232 V CA -0.539 61.730 62.300 -0.053 0.000 0.872 232 V CB 1.495 33.275 31.823 -0.073 0.000 0.998 232 V HN 0.670 nan 8.190 nan 0.000 0.423 236 D N -1.585 118.824 120.400 0.016 0.000 2.851 236 D HA 0.213 4.854 4.640 0.002 0.000 0.339 236 D C 0.364 176.663 176.300 -0.000 0.000 1.347 236 D CA -0.790 53.220 54.000 0.017 0.000 0.888 236 D CB -0.108 40.714 40.800 0.036 0.000 1.431 236 D HN -0.260 nan 8.370 nan 0.000 0.509 237 I N -0.112 120.463 120.570 0.009 0.000 2.353 237 I HA -0.082 4.090 4.170 0.002 0.000 0.248 237 I C 1.650 177.744 176.117 -0.039 0.000 1.119 237 I CA 1.347 62.640 61.300 -0.012 0.000 1.417 237 I CB -0.919 37.088 38.000 0.013 0.000 1.078 237 I HN 0.473 nan 8.210 nan 0.000 0.421 238 E N 0.821 121.024 120.200 0.004 0.000 2.106 238 E HA -0.160 4.191 4.350 0.002 0.000 0.192 238 E C 2.138 178.736 176.600 -0.002 0.000 0.984 238 E CA 1.032 57.439 56.400 0.012 0.000 0.806 238 E CB -0.093 29.669 29.700 0.103 0.000 0.750 238 E HN 0.367 nan 8.360 nan 0.000 0.458 239 K N -0.003 120.401 120.400 0.007 0.000 2.155 239 K HA -0.010 4.311 4.320 0.002 0.000 0.203 239 K C 2.166 178.726 176.600 -0.066 0.000 1.052 239 K CA 0.663 56.952 56.287 0.003 0.000 0.948 239 K CB 0.007 32.518 32.500 0.017 0.000 0.728 239 K HN -0.049 nan 8.250 nan 0.000 0.448 240 R N 1.275 121.702 120.500 -0.121 0.000 2.096 240 R HA -0.095 4.247 4.340 0.002 0.000 0.235 240 R C 2.054 178.183 176.300 -0.284 0.000 1.127 240 R CA 1.102 57.044 56.100 -0.263 0.000 0.968 240 R CB -0.186 29.962 30.300 -0.253 0.000 0.861 240 R HN 0.114 nan 8.270 nan 0.000 0.440 241 L N 0.238 121.352 121.223 -0.181 0.000 2.046 241 L HA -0.158 4.183 4.340 0.002 0.000 0.208 241 L C 2.598 179.436 176.870 -0.053 0.000 1.077 241 L CA 1.742 56.443 54.840 -0.231 0.000 0.747 241 L CB -0.499 40.954 42.059 -1.010 0.000 0.896 241 L HN 0.353 nan 8.230 nan 0.000 0.432 242 E N 0.379 120.585 120.200 0.010 0.000 2.106 242 E HA -0.224 4.128 4.350 0.002 0.000 0.192 242 E C 2.224 178.867 176.600 0.071 0.000 0.984 242 E CA 1.119 57.617 56.400 0.163 0.000 0.806 242 E CB 0.012 29.807 29.700 0.158 0.000 0.750 242 E HN 0.430 nan 8.360 nan 0.000 0.458 243 A N 0.433 123.251 122.820 -0.003 0.000 1.883 243 A HA -0.170 4.151 4.320 0.002 0.000 0.217 243 A C 1.894 179.478 177.584 -0.000 0.000 1.186 243 A CA 1.406 53.422 52.037 -0.036 0.000 0.624 243 A CB -0.945 17.968 19.000 -0.145 0.000 0.822 243 A HN 0.357 nan 8.150 nan 0.000 0.444 244 F N 0.128 120.119 119.950 0.067 0.000 2.095 244 F HA -0.208 4.321 4.527 0.002 0.000 0.298 244 F C 2.591 178.394 175.800 0.004 0.000 1.104 244 F CA 1.884 59.934 58.000 0.083 0.000 1.232 244 F CB -0.845 38.341 39.000 0.310 0.000 0.987 244 F HN 0.197 nan 8.300 nan 0.000 0.475 245 V N -2.288 117.789 119.914 0.271 0.000 2.788 245 V HA 0.058 4.180 4.120 0.002 0.000 0.251 245 V C 1.464 177.517 176.094 -0.068 0.000 1.068 245 V CA 0.345 62.721 62.300 0.127 0.000 1.090 245 V CB -0.589 31.377 31.823 0.239 0.000 0.710 245 V HN 0.043 nan 8.190 nan 0.000 0.467 249 H N 0.849 119.884 119.070 -0.058 0.000 2.750 249 H HA 0.480 5.038 4.556 0.003 0.000 0.263 249 H C 1.083 176.361 175.328 -0.082 0.000 0.964 249 H CA 0.775 56.791 56.048 -0.055 0.000 1.205 249 H CB 1.260 30.997 29.762 -0.042 0.000 1.454 249 H HN 1.035 nan 8.280 nan 0.000 0.503 250 G N 0.027 108.798 108.800 -0.047 0.000 2.608 250 G HA2 0.551 4.512 3.960 0.002 0.000 0.291 250 G HA3 0.551 4.512 3.960 0.002 0.000 0.291 250 G C -1.735 173.037 174.900 -0.213 0.000 1.425 250 G CA -0.730 44.307 45.100 -0.105 0.000 0.787 250 G HN 0.061 nan 8.290 nan 0.000 0.484 251 I N 0.343 120.764 120.570 -0.247 0.000 2.569 251 I HA 0.460 4.632 4.170 0.002 0.000 0.290 251 I C -0.845 175.078 176.117 -0.323 0.000 1.088 251 I CA -0.686 60.379 61.300 -0.391 0.000 1.047 251 I CB 2.406 40.111 38.000 -0.492 0.000 1.237 251 I HN 0.211 nan 8.210 nan 0.000 0.421 252 I N 6.393 126.725 120.570 -0.398 0.000 2.433 252 I HA 0.485 4.656 4.170 0.002 0.000 0.292 252 I C -0.625 175.208 176.117 -0.475 0.000 1.001 252 I CA -0.587 60.457 61.300 -0.426 0.000 1.119 252 I CB 2.128 39.834 38.000 -0.490 0.000 1.289 252 I HN 0.354 nan 8.210 nan 0.000 0.438 253 I N 6.227 126.579 120.570 -0.364 0.000 2.439 253 I HA 0.342 4.514 4.170 0.002 0.000 0.283 253 I C -0.687 175.371 176.117 -0.099 0.000 1.023 253 I CA -0.444 60.782 61.300 -0.124 0.000 1.100 253 I CB 1.075 39.133 38.000 0.098 0.000 1.238 253 I HN 0.303 nan 8.210 nan 0.000 0.445 254 F N 6.208 126.271 119.950 0.189 0.000 2.368 254 F HA 0.482 5.010 4.527 0.002 0.000 0.315 254 F C -1.945 173.910 175.800 0.091 0.000 1.145 254 F CA -2.448 55.670 58.000 0.196 0.000 1.095 254 F CB -0.182 38.871 39.000 0.089 0.000 1.286 254 F HN 0.193 nan 8.300 nan 0.000 0.530 255 P HA 0.316 nan 4.420 nan 0.000 0.269 255 P C -0.310 176.775 177.300 -0.359 0.000 1.209 255 P CA 0.153 62.861 63.100 -0.653 0.000 0.776 255 P CB 0.658 31.599 31.700 -1.265 0.000 0.876 256 G N 0.312 108.919 108.800 -0.321 0.000 2.619 256 G HA2 0.574 4.535 3.960 0.002 0.000 0.305 256 G HA3 0.574 4.535 3.960 0.002 0.000 0.305 256 G C -0.526 174.043 174.900 -0.551 0.000 1.330 256 G CA -0.215 44.700 45.100 -0.309 0.000 0.789 256 G HN 0.600 nan 8.290 nan 0.000 0.487 257 G N -0.854 107.539 108.800 -0.677 0.000 2.714 257 G HA2 0.615 4.576 3.960 0.002 0.000 0.197 257 G HA3 0.615 4.576 3.960 0.002 0.000 0.197 257 G C -0.822 173.460 174.900 -1.031 0.000 1.449 257 G CA -0.022 44.328 45.100 -1.250 0.000 1.065 257 G HN 0.459 nan 8.290 nan 0.000 0.575 258 P HA -0.037 nan 4.420 nan 0.000 0.219 258 P C 1.830 179.033 177.300 -0.162 0.000 1.150 258 P CA 1.691 64.725 63.100 -0.110 0.000 0.814 258 P CB -0.183 31.659 31.700 0.237 0.000 0.787 259 G N -0.039 108.671 108.800 -0.149 0.000 2.402 259 G HA2 -0.193 3.769 3.960 0.002 0.000 0.216 259 G HA3 -0.193 3.769 3.960 0.002 0.000 0.216 259 G C 1.489 176.238 174.900 -0.252 0.000 1.162 259 G CA 1.292 46.304 45.100 -0.146 0.000 0.777 259 G HN 0.203 nan 8.290 nan 0.000 0.539 260 T N 1.488 115.877 114.554 -0.274 0.000 2.904 260 T HA 0.132 4.483 4.350 0.002 0.000 0.267 260 T C 2.788 177.310 174.700 -0.298 0.000 1.059 260 T CA 1.210 63.148 62.100 -0.271 0.000 1.137 260 T CB -0.212 68.559 68.868 -0.162 0.000 0.879 260 T HN 0.354 nan 8.240 nan 0.000 0.467 261 A N 1.669 124.248 122.820 -0.402 0.000 1.873 261 A HA -0.127 4.195 4.320 0.002 0.000 0.215 261 A C 2.214 179.550 177.584 -0.413 0.000 1.186 261 A CA 1.870 53.581 52.037 -0.544 0.000 0.616 261 A CB -0.687 17.605 19.000 -1.181 0.000 0.823 261 A HN 0.607 nan 8.150 nan 0.000 0.442 262 E N 0.043 120.060 120.200 -0.304 0.000 2.086 262 E HA -0.295 4.056 4.350 0.002 0.000 0.200 262 E C 1.856 178.384 176.600 -0.120 0.000 1.012 262 E CA 1.820 58.195 56.400 -0.042 0.000 0.812 262 E CB -0.215 29.483 29.700 -0.004 0.000 0.743 262 E HN 0.742 nan 8.360 nan 0.000 0.453 263 E N 0.088 120.064 120.200 -0.374 0.000 2.077 263 E HA -0.206 4.145 4.350 0.002 0.000 0.193 263 E C 2.136 178.539 176.600 -0.329 0.000 0.989 263 E CA 1.143 57.118 56.400 -0.708 0.000 0.800 263 E CB -0.155 28.538 29.700 -1.677 0.000 0.746 263 E HN 0.241 nan 8.360 nan 0.000 0.452 264 L N 0.795 121.929 121.223 -0.149 0.000 2.017 264 L HA -0.168 4.173 4.340 0.002 0.000 0.208 264 L C 1.995 178.916 176.870 0.085 0.000 1.073 264 L CA 1.578 56.444 54.840 0.043 0.000 0.745 264 L CB -0.371 41.690 42.059 0.003 0.000 0.894 264 L HN 0.109 nan 8.230 nan 0.000 0.432 265 L N -1.730 119.552 121.223 0.098 0.000 2.042 265 L HA -0.274 4.068 4.340 0.002 0.000 0.210 265 L C 2.488 179.491 176.870 0.220 0.000 1.076 265 L CA 1.892 56.842 54.840 0.184 0.000 0.749 265 L CB -1.015 41.200 42.059 0.262 0.000 0.893 265 L HN 0.355 nan 8.230 nan 0.000 0.432 266 Y N 0.422 120.782 120.300 0.099 0.000 2.053 266 Y HA -0.350 4.202 4.550 0.002 0.000 0.277 266 Y C 2.494 178.339 175.900 -0.090 0.000 1.159 266 Y CA 2.055 60.212 58.100 0.096 0.000 1.125 266 Y CB -0.221 38.277 38.460 0.064 0.000 0.969 266 Y HN 0.069 nan 8.280 nan 0.000 0.492 267 I N 0.069 120.723 120.570 0.141 0.000 2.315 267 I HA -0.268 3.904 4.170 0.002 0.000 0.248 267 I C 2.061 178.111 176.117 -0.112 0.000 1.117 267 I CA 1.439 62.756 61.300 0.029 0.000 1.404 267 I CB -0.529 37.642 38.000 0.285 0.000 1.071 267 I HN 0.359 nan 8.210 nan 0.000 0.419 268 L N -0.024 121.183 121.223 -0.026 0.000 2.083 268 L HA -0.104 4.238 4.340 0.002 0.000 0.209 268 L C 2.539 179.334 176.870 -0.124 0.000 1.083 268 L CA 1.338 56.155 54.840 -0.039 0.000 0.752 268 L CB -1.426 40.677 42.059 0.073 0.000 0.899 268 L HN 0.402 nan 8.230 nan 0.000 0.433 269 G N 0.176 108.898 108.800 -0.130 0.000 2.422 269 G HA2 -0.121 3.841 3.960 0.002 0.000 0.218 269 G HA3 -0.121 3.841 3.960 0.002 0.000 0.218 269 G C 1.018 175.685 174.900 -0.390 0.000 1.146 269 G CA 0.199 45.259 45.100 -0.067 0.000 0.769 269 G HN 0.014 nan 8.290 nan 0.000 0.547 274 P HA -0.066 nan 4.420 nan 0.000 0.218 274 P C 0.913 178.333 177.300 0.200 0.000 1.148 274 P CA 1.174 64.331 63.100 0.094 0.000 0.822 274 P CB 0.363 32.062 31.700 -0.002 0.000 0.784 275 E N -1.132 119.315 120.200 0.413 0.000 2.418 275 E HA -0.058 4.294 4.350 0.002 0.000 0.197 275 E C 0.718 177.382 176.600 0.107 0.000 1.026 275 E CA 0.353 56.876 56.400 0.204 0.000 0.862 275 E CB -0.265 29.500 29.700 0.110 0.000 0.799 275 E HN 0.248 nan 8.360 nan 0.000 0.518 276 N N -0.226 118.538 118.700 0.107 0.000 2.235 276 N HA 0.099 4.841 4.740 0.002 0.000 0.209 276 N C 0.807 176.348 175.510 0.051 0.000 1.122 276 N CA 0.166 53.240 53.050 0.040 0.000 0.845 276 N CB 0.803 39.274 38.487 -0.026 0.000 1.004 276 N HN 0.062 nan 8.380 nan 0.000 0.499 277 A N 1.120 123.991 122.820 0.085 0.000 2.015 277 A HA -0.149 4.173 4.320 0.002 0.000 0.219 277 A C 1.721 179.345 177.584 0.067 0.000 1.163 277 A CA 1.377 53.469 52.037 0.092 0.000 0.646 277 A CB -0.168 18.883 19.000 0.085 0.000 0.806 277 A HN 0.343 nan 8.150 nan 0.000 0.448 278 D N -0.539 119.904 120.400 0.071 0.000 2.355 278 D HA -0.066 4.575 4.640 0.002 0.000 0.218 278 D C 0.119 176.378 176.300 -0.069 0.000 1.004 278 D CA 0.145 54.191 54.000 0.076 0.000 0.880 278 D CB -0.337 40.567 40.800 0.174 0.000 0.911 278 D HN 0.327 nan 8.370 nan 0.000 0.528 279 Q N 2.218 121.946 119.800 -0.119 0.000 2.297 279 Q HA 0.231 4.573 4.340 0.002 0.000 0.267 279 Q C -1.741 174.102 176.000 -0.262 0.000 1.006 279 Q CA -0.969 54.639 55.803 -0.326 0.000 0.896 279 Q CB 1.306 29.949 28.738 -0.158 0.000 1.186 279 Q HN 0.345 nan 8.270 nan 0.000 0.392 283 I N 0.872 121.439 120.570 -0.005 0.000 2.447 283 I HA 0.483 4.655 4.170 0.002 0.000 0.287 283 I C -0.518 175.610 176.117 0.018 0.000 1.023 283 I CA -1.048 60.251 61.300 -0.001 0.000 1.083 283 I CB 2.349 40.397 38.000 0.080 0.000 1.245 283 I HN 0.019 nan 8.210 nan 0.000 0.434 284 V N 7.002 126.881 119.914 -0.057 0.000 2.444 284 V HA 0.404 4.526 4.120 0.002 0.000 0.294 284 V C -0.287 175.730 176.094 -0.129 0.000 1.022 284 V CA -0.605 61.652 62.300 -0.073 0.000 0.850 284 V CB 1.968 33.727 31.823 -0.106 0.000 0.992 284 V HN 0.389 nan 8.190 nan 0.000 0.426 285 L N 4.074 125.217 121.223 -0.133 0.000 2.312 285 L HA 0.796 5.138 4.340 0.002 0.000 0.281 285 L C 0.298 176.877 176.870 -0.486 0.000 1.070 285 L CA 0.720 55.409 54.840 -0.252 0.000 0.805 285 L CB 1.683 43.600 42.059 -0.236 0.000 1.174 285 L HN 0.806 nan 8.230 nan 0.000 0.434 286 T N 1.298 115.606 114.554 -0.410 0.000 2.942 286 T HA 0.837 5.188 4.350 0.002 0.000 0.327 286 T C -0.721 174.064 174.700 0.142 0.000 1.360 286 T CA -0.033 61.934 62.100 -0.221 0.000 1.055 286 T CB 1.478 70.350 68.868 0.007 0.000 1.261 286 T HN 0.885 nan 8.240 nan 0.000 0.485 287 G N 2.799 111.580 108.800 -0.032 0.000 2.488 287 G HA2 0.686 4.647 3.960 0.002 0.000 0.301 287 G HA3 0.686 4.647 3.960 0.002 0.000 0.301 287 G C -3.367 170.876 174.900 -1.094 0.000 1.339 287 G CA -0.844 44.015 45.100 -0.403 0.000 0.803 287 G HN 0.619 nan 8.290 nan 0.000 0.482 288 P HA 0.214 nan 4.420 nan 0.000 0.274 288 P C 0.373 177.560 177.300 -0.188 0.000 1.256 288 P CA -0.228 62.529 63.100 -0.573 0.000 0.795 288 P CB 1.548 33.096 31.700 -0.253 0.000 1.038 289 K N 1.806 122.167 120.400 -0.064 0.000 2.107 289 K HA -0.240 4.082 4.320 0.002 0.000 0.211 289 K C 2.044 178.646 176.600 0.004 0.000 1.049 289 K CA 2.563 58.847 56.287 -0.005 0.000 0.927 289 K CB -1.142 31.367 32.500 0.016 0.000 0.714 289 K HN 0.608 nan 8.250 nan 0.000 0.452 290 Q N -0.425 119.365 119.800 -0.016 0.000 2.515 290 Q HA -0.023 4.318 4.340 0.002 0.000 0.212 290 Q C 1.074 177.073 176.000 -0.001 0.000 0.970 290 Q CA 1.239 57.039 55.803 -0.006 0.000 0.941 290 Q CB -0.092 28.635 28.738 -0.018 0.000 0.998 290 Q HN 0.301 nan 8.270 nan 0.000 0.518 291 S N -1.146 114.557 115.700 0.006 0.000 2.577 291 S HA 0.098 4.569 4.470 0.002 0.000 0.219 291 S C 1.247 175.966 174.600 0.198 0.000 0.962 291 S CA -0.061 58.160 58.200 0.035 0.000 0.921 291 S CB 0.317 63.483 63.200 -0.056 0.000 0.789 291 S HN 0.424 nan 8.310 nan 0.000 0.497 292 E N 1.869 122.169 120.200 0.167 0.000 2.065 292 E HA -0.181 4.170 4.350 0.002 0.000 0.201 292 E C 2.268 178.976 176.600 0.179 0.000 1.016 292 E CA 1.695 58.209 56.400 0.190 0.000 0.818 292 E CB -0.468 29.299 29.700 0.111 0.000 0.749 292 E HN 0.746 nan 8.360 nan 0.000 0.453 293 A N 0.061 122.952 122.820 0.118 0.000 1.908 293 A HA -0.240 4.081 4.320 0.002 0.000 0.218 293 A C 2.054 179.685 177.584 0.078 0.000 1.181 293 A CA 1.729 53.817 52.037 0.085 0.000 0.627 293 A CB -1.024 18.011 19.000 0.058 0.000 0.818 293 A HN 0.566 nan 8.150 nan 0.000 0.445 294 Y N -0.684 119.580 120.300 -0.059 0.000 2.081 294 Y HA -0.283 4.269 4.550 0.003 0.000 0.280 294 Y C 1.960 177.755 175.900 -0.176 0.000 1.163 294 Y CA 2.364 60.364 58.100 -0.168 0.000 1.135 294 Y CB -0.407 37.865 38.460 -0.314 0.000 0.970 294 Y HN 0.270 nan 8.280 nan 0.000 0.498 295 F N 0.022 120.096 119.950 0.207 0.000 2.259 295 F HA -0.045 4.483 4.527 0.003 0.000 0.298 295 F C 2.560 178.380 175.800 0.032 0.000 1.088 295 F CA 1.358 59.424 58.000 0.109 0.000 1.358 295 F CB -0.656 38.442 39.000 0.163 0.000 1.040 295 F HN -0.088 nan 8.300 nan 0.000 0.505 296 R N -0.161 120.460 120.500 0.201 0.000 2.094 296 R HA -0.210 4.132 4.340 0.002 0.000 0.239 296 R C 2.614 178.951 176.300 0.063 0.000 1.137 296 R CA 1.905 58.076 56.100 0.119 0.000 0.943 296 R CB -0.760 29.591 30.300 0.085 0.000 0.850 296 R HN 0.310 nan 8.270 nan 0.000 0.433 297 S N 0.506 116.201 115.700 -0.008 0.000 2.383 297 S HA -0.130 4.341 4.470 0.002 0.000 0.227 297 S C 1.955 176.519 174.600 -0.061 0.000 1.026 297 S CA 0.985 59.155 58.200 -0.051 0.000 0.981 297 S CB -0.171 62.959 63.200 -0.117 0.000 0.818 297 S HN 0.263 nan 8.310 nan 0.000 0.472 298 L N 2.206 123.330 121.223 -0.165 0.000 2.027 298 L HA 0.023 4.365 4.340 0.002 0.000 0.206 298 L C 2.115 179.046 176.870 0.101 0.000 1.074 298 L CA 2.529 57.301 54.840 -0.113 0.000 0.745 298 L CB -1.170 40.733 42.059 -0.261 0.000 0.898 298 L HN 0.372 nan 8.230 nan 0.000 0.433 299 D N -0.685 119.803 120.400 0.148 0.000 2.144 299 D HA -0.248 4.394 4.640 0.002 0.000 0.199 299 D C 2.241 178.643 176.300 0.171 0.000 0.984 299 D CA 1.359 55.489 54.000 0.217 0.000 0.834 299 D CB -0.055 40.894 40.800 0.249 0.000 0.955 299 D HN 0.334 nan 8.370 nan 0.000 0.465 300 K N -1.004 119.472 120.400 0.126 0.000 2.057 300 K HA -0.155 4.167 4.320 0.002 0.000 0.206 300 K C 2.140 178.796 176.600 0.094 0.000 1.050 300 K CA 0.829 57.172 56.287 0.092 0.000 0.935 300 K CB -0.406 32.136 32.500 0.070 0.000 0.715 300 K HN 0.186 nan 8.250 nan 0.000 0.439 301 F N 1.809 121.756 119.950 -0.005 0.000 2.095 301 F HA -0.245 4.283 4.527 0.002 0.000 0.298 301 F C 1.815 177.631 175.800 0.026 0.000 1.104 301 F CA 1.255 59.251 58.000 -0.007 0.000 1.232 301 F CB -0.111 38.864 39.000 -0.042 0.000 0.987 301 F HN -0.041 nan 8.300 nan 0.000 0.475 302 I N 0.848 121.479 120.570 0.102 0.000 2.127 302 I HA -0.282 3.890 4.170 0.002 0.000 0.241 302 I C 2.622 178.732 176.117 -0.012 0.000 1.075 302 I CA 2.211 63.536 61.300 0.042 0.000 1.334 302 I CB -2.047 36.050 38.000 0.162 0.000 1.040 302 I HN 0.333 nan 8.210 nan 0.000 0.405 303 T N -1.980 112.601 114.554 0.044 0.000 2.951 303 T HA -0.088 4.264 4.350 0.002 0.000 0.268 303 T C 1.494 176.174 174.700 -0.033 0.000 1.073 303 T CA 0.938 63.055 62.100 0.028 0.000 1.134 303 T CB -0.308 68.592 68.868 0.054 0.000 0.884 303 T HN 0.140 nan 8.240 nan 0.000 0.479 304 D N 1.945 122.299 120.400 -0.075 0.000 2.144 304 D HA -0.057 4.584 4.640 0.002 0.000 0.200 304 D C 2.577 178.785 176.300 -0.152 0.000 0.978 304 D CA 2.000 55.939 54.000 -0.102 0.000 0.833 304 D CB -0.443 40.294 40.800 -0.105 0.000 0.961 304 D HN 0.712 nan 8.370 nan 0.000 0.470 305 T N -1.691 112.708 114.554 -0.259 0.000 2.925 305 T HA 0.074 4.426 4.350 0.002 0.000 0.245 305 T C 2.110 176.725 174.700 -0.142 0.000 1.025 305 T CA 0.202 62.137 62.100 -0.276 0.000 1.149 305 T CB -0.500 68.037 68.868 -0.551 0.000 0.866 305 T HN 0.066 nan 8.240 nan 0.000 0.437 306 L N 1.001 122.164 121.223 -0.101 0.000 2.509 306 L HA 0.434 4.776 4.340 0.002 0.000 0.222 306 L C 1.389 178.261 176.870 0.004 0.000 1.123 306 L CA 0.248 55.076 54.840 -0.019 0.000 0.856 306 L CB -0.673 41.405 42.059 0.032 0.000 0.985 306 L HN 0.776 nan 8.230 nan 0.000 0.456 307 G N -0.074 108.720 108.800 -0.010 0.000 2.629 307 G HA2 -0.167 3.795 3.960 0.002 0.000 0.686 307 G HA3 -0.167 3.795 3.960 0.002 0.000 0.686 307 G C 0.220 175.130 174.900 0.017 0.000 1.232 307 G CA -0.643 44.458 45.100 0.002 0.000 0.803 307 G HN -0.032 nan 8.290 nan 0.000 0.638 308 E N 0.013 120.215 120.200 0.003 0.000 2.219 308 E HA -0.201 4.151 4.350 0.002 0.000 0.198 308 E C 2.792 179.385 176.600 -0.012 0.000 0.998 308 E CA 1.837 58.233 56.400 -0.006 0.000 0.818 308 E CB -0.310 29.380 29.700 -0.017 0.000 0.741 308 E HN 0.991 nan 8.360 nan 0.000 0.477 309 A N 0.732 123.555 122.820 0.006 0.000 2.067 309 A HA -0.021 4.300 4.320 0.002 0.000 0.219 309 A C 2.283 179.889 177.584 0.037 0.000 1.158 309 A CA 1.462 53.502 52.037 0.006 0.000 0.661 309 A CB -0.222 18.800 19.000 0.037 0.000 0.801 309 A HN 0.245 nan 8.150 nan 0.000 0.452 310 A N -0.449 122.433 122.820 0.104 0.000 2.067 310 A HA 0.021 4.343 4.320 0.002 0.000 0.217 310 A C 2.051 179.731 177.584 0.160 0.000 1.156 310 A CA 1.456 53.642 52.037 0.249 0.000 0.683 310 A CB -0.330 18.821 19.000 0.253 0.000 0.808 310 A HN 0.405 nan 8.150 nan 0.000 0.455 311 R N 1.362 121.831 120.500 -0.051 0.000 2.148 311 R HA -0.113 4.229 4.340 0.002 0.000 0.227 311 R C 1.913 177.928 176.300 -0.475 0.000 1.103 311 R CA 1.863 57.755 56.100 -0.346 0.000 0.983 311 R CB -0.424 29.736 30.300 -0.233 0.000 0.874 311 R HN 0.661 nan 8.270 nan 0.000 0.451 312 K N -1.481 118.691 120.400 -0.380 0.000 2.504 312 K HA -0.092 4.230 4.320 0.002 0.000 0.195 312 K C 0.547 176.887 176.600 -0.433 0.000 1.036 312 K CA 1.119 57.155 56.287 -0.419 0.000 0.984 312 K CB -0.065 32.180 32.500 -0.426 0.000 0.788 312 K HN 0.333 nan 8.250 nan 0.000 0.488 313 H N -0.198 118.821 119.070 -0.086 0.000 2.539 313 H HA 0.091 4.649 4.556 0.002 0.000 0.269 313 H C -0.220 175.174 175.328 0.110 0.000 0.980 313 H CA 0.281 56.346 56.048 0.028 0.000 1.152 313 H CB -0.027 29.794 29.762 0.098 0.000 1.407 313 H HN 0.383 nan 8.280 nan 0.000 0.564 314 Y N -1.251 119.077 120.300 0.046 0.000 2.655 314 Y HA 0.560 5.112 4.550 0.002 0.000 0.336 314 Y C -0.455 175.430 175.900 -0.024 0.000 1.154 314 Y CA -1.456 56.651 58.100 0.011 0.000 1.055 314 Y CB 1.143 39.621 38.460 0.031 0.000 1.295 314 Y HN -0.095 nan 8.280 nan 0.000 0.465 315 S N 0.939 116.701 115.700 0.103 0.000 2.661 315 S HA 0.841 5.312 4.470 0.002 0.000 0.285 315 S C -1.533 173.104 174.600 0.062 0.000 1.138 315 S CA -0.805 57.394 58.200 -0.002 0.000 0.855 315 S CB 1.853 65.020 63.200 -0.054 0.000 1.136 315 S HN 0.755 nan 8.310 nan 0.000 0.484 316 I N 0.993 121.553 120.570 -0.017 0.000 2.498 316 I HA 0.668 4.839 4.170 0.002 0.000 0.290 316 I C -0.542 175.495 176.117 -0.134 0.000 1.032 316 I CA -0.971 60.254 61.300 -0.126 0.000 1.073 316 I CB 2.053 39.986 38.000 -0.113 0.000 1.251 316 I HN 0.920 nan 8.210 nan 0.000 0.426 317 A N 7.694 130.406 122.820 -0.181 0.000 2.410 317 A HA 0.673 4.994 4.320 0.002 0.000 0.289 317 A C -0.806 176.723 177.584 -0.092 0.000 1.200 317 A CA -0.421 51.561 52.037 -0.092 0.000 0.751 317 A CB 0.579 19.550 19.000 -0.047 0.000 1.161 317 A HN 0.482 nan 8.150 nan 0.000 0.459 318 I N 1.711 122.245 120.570 -0.061 0.000 2.428 318 I HA 0.300 4.471 4.170 0.002 0.000 0.296 318 I C 0.693 176.832 176.117 0.036 0.000 0.985 318 I CA 0.421 61.700 61.300 -0.035 0.000 1.260 318 I CB 1.130 39.130 38.000 0.000 0.000 1.389 318 I HN 0.899 nan 8.210 nan 0.000 0.484 319 D N 4.048 124.481 120.400 0.054 0.000 2.800 319 D HA -0.244 4.397 4.640 0.002 0.000 0.232 319 D C -0.348 176.083 176.300 0.217 0.000 1.137 319 D CA 0.751 54.844 54.000 0.155 0.000 0.718 319 D CB -0.940 39.906 40.800 0.076 0.000 1.084 319 D HN 0.650 nan 8.370 nan 0.000 0.432 320 N N -0.649 118.227 118.700 0.294 0.000 2.824 320 N HA 0.252 4.994 4.740 0.002 0.000 0.224 320 N C -2.301 173.275 175.510 0.110 0.000 1.418 320 N CA -1.102 52.038 53.050 0.150 0.000 0.743 320 N CB 1.177 39.711 38.487 0.078 0.000 1.395 320 N HN -0.077 nan 8.380 nan 0.000 0.548 321 P HA -0.028 nan 4.420 nan 0.000 0.216 321 P C 1.129 178.388 177.300 -0.070 0.000 1.153 321 P CA 1.164 64.171 63.100 -0.154 0.000 0.848 321 P CB 0.388 31.885 31.700 -0.338 0.000 0.787 322 A N -0.174 122.620 122.820 -0.043 0.000 1.902 322 A HA -0.234 4.088 4.320 0.002 0.000 0.217 322 A C 2.342 179.909 177.584 -0.029 0.000 1.181 322 A CA 1.892 53.909 52.037 -0.034 0.000 0.623 322 A CB -1.298 17.689 19.000 -0.022 0.000 0.818 322 A HN 0.093 nan 8.150 nan 0.000 0.443 323 E N 0.226 120.418 120.200 -0.014 0.000 2.077 323 E HA -0.081 4.270 4.350 0.002 0.000 0.193 323 E C 2.088 178.672 176.600 -0.026 0.000 0.989 323 E CA 1.521 57.911 56.400 -0.016 0.000 0.800 323 E CB -0.502 29.196 29.700 -0.004 0.000 0.746 323 E HN 0.484 nan 8.360 nan 0.000 0.452 324 A N 0.674 123.483 122.820 -0.019 0.000 1.877 324 A HA -0.105 4.217 4.320 0.002 0.000 0.216 324 A C 2.435 179.982 177.584 -0.062 0.000 1.186 324 A CA 2.264 54.276 52.037 -0.042 0.000 0.620 324 A CB -1.037 17.945 19.000 -0.030 0.000 0.822 324 A HN 0.359 nan 8.150 nan 0.000 0.443 325 A N -0.576 122.208 122.820 -0.059 0.000 1.933 325 A HA -0.165 4.156 4.320 0.002 0.000 0.218 325 A C 2.254 179.800 177.584 -0.063 0.000 1.175 325 A CA 1.726 53.723 52.037 -0.068 0.000 0.628 325 A CB -0.482 18.473 19.000 -0.075 0.000 0.814 325 A HN 0.549 nan 8.150 nan 0.000 0.444 326 R N -0.482 119.986 120.500 -0.054 0.000 2.096 326 R HA -0.005 4.337 4.340 0.002 0.000 0.235 326 R C 0.612 176.883 176.300 -0.049 0.000 1.127 326 R CA 0.632 56.703 56.100 -0.049 0.000 0.968 326 R CB -0.412 29.864 30.300 -0.040 0.000 0.861 326 R HN 0.535 nan 8.270 nan 0.000 0.440 330 N N 2.350 121.021 118.700 -0.050 0.000 2.457 330 N HA 0.283 5.024 4.740 0.002 0.000 0.180 330 N C 0.681 176.167 175.510 -0.041 0.000 1.050 330 N CA 0.919 53.943 53.050 -0.043 0.000 0.906 330 N CB -0.107 38.358 38.487 -0.038 0.000 0.968 330 N HN 0.609 nan 8.380 nan 0.000 0.445 334 L N -0.117 121.102 121.223 -0.008 0.000 2.027 334 L HA -0.080 4.262 4.340 0.002 0.000 0.206 334 L C 2.099 178.999 176.870 0.050 0.000 1.074 334 L CA 1.059 55.911 54.840 0.020 0.000 0.745 334 L CB -0.693 41.368 42.059 0.003 0.000 0.898 334 L HN -0.129 nan 8.230 nan 0.000 0.433 335 V N -0.177 119.748 119.914 0.018 0.000 2.343 335 V HA -0.255 3.866 4.120 0.002 0.000 0.247 335 V C 2.688 178.836 176.094 0.091 0.000 1.051 335 V CA 1.673 64.005 62.300 0.053 0.000 1.036 335 V CB -0.594 31.237 31.823 0.012 0.000 0.654 335 V HN 0.390 nan 8.190 nan 0.000 0.451 336 R N -0.482 120.017 120.500 -0.002 0.000 2.081 336 R HA -0.203 4.139 4.340 0.002 0.000 0.235 336 R C 2.405 178.828 176.300 0.205 0.000 1.131 336 R CA 1.651 57.781 56.100 0.049 0.000 0.960 336 R CB -0.320 29.913 30.300 -0.112 0.000 0.856 336 R HN 0.412 nan 8.270 nan 0.000 0.436 337 Q N 0.046 119.923 119.800 0.127 0.000 2.119 337 Q HA -0.183 4.159 4.340 0.002 0.000 0.201 337 Q C 1.967 178.049 176.000 0.136 0.000 0.972 337 Q CA 1.612 57.486 55.803 0.119 0.000 0.847 337 Q CB -0.351 28.437 28.738 0.082 0.000 0.903 337 Q HN 0.431 nan 8.270 nan 0.000 0.433 338 H N -0.221 118.892 119.070 0.072 0.000 2.389 338 H HA -0.030 4.528 4.556 0.002 0.000 0.299 338 H C 1.533 176.915 175.328 0.090 0.000 1.081 338 H CA 1.334 57.422 56.048 0.068 0.000 1.345 338 H CB 0.352 30.148 29.762 0.056 0.000 1.393 338 H HN 0.098 nan 8.280 nan 0.000 0.520 339 R N 1.170 121.774 120.500 0.174 0.000 2.083 339 R HA -0.090 4.251 4.340 0.002 0.000 0.237 339 R C 2.455 178.763 176.300 0.013 0.000 1.137 339 R CA 0.942 57.117 56.100 0.125 0.000 0.951 339 R CB -0.404 30.089 30.300 0.322 0.000 0.851 339 R HN 0.435 nan 8.270 nan 0.000 0.434 340 K N 0.454 120.882 120.400 0.047 0.000 2.097 340 K HA -0.128 4.193 4.320 0.002 0.000 0.206 340 K C 1.621 178.195 176.600 -0.043 0.000 1.049 340 K CA 1.333 57.613 56.287 -0.012 0.000 0.933 340 K CB -0.100 32.418 32.500 0.031 0.000 0.717 340 K HN 0.096 nan 8.250 nan 0.000 0.442 341 D N 0.872 121.237 120.400 -0.057 0.000 2.123 341 D HA -0.127 4.515 4.640 0.002 0.000 0.196 341 D C 1.402 177.633 176.300 -0.116 0.000 0.992 341 D CA 1.185 55.136 54.000 -0.083 0.000 0.833 341 D CB 0.087 40.828 40.800 -0.098 0.000 0.954 341 D HN 0.005 nan 8.370 nan 0.000 0.455 342 K N 0.647 120.939 120.400 -0.180 0.000 2.417 342 K HA 0.064 4.385 4.320 0.002 0.000 0.196 342 K C -0.055 176.498 176.600 -0.078 0.000 1.023 342 K CA -0.066 56.133 56.287 -0.146 0.000 1.122 342 K CB 0.208 32.581 32.500 -0.211 0.000 0.850 342 K HN 0.240 nan 8.250 nan 0.000 0.521 343 E N 1.609 121.767 120.200 -0.070 0.000 2.360 343 E HA -0.210 4.141 4.350 0.002 0.000 0.238 343 E C -0.348 176.229 176.600 -0.039 0.000 1.186 343 E CA 0.559 56.924 56.400 -0.059 0.000 0.719 343 E CB -0.715 28.950 29.700 -0.059 0.000 1.236 343 E HN 0.237 nan 8.360 nan 0.000 0.386 344 D N -0.855 119.539 120.400 -0.008 0.000 2.384 344 D HA 0.608 5.249 4.640 0.002 0.000 0.250 344 D C -0.324 176.028 176.300 0.086 0.000 1.029 344 D CA -0.099 53.951 54.000 0.084 0.000 0.990 344 D CB 1.172 42.045 40.800 0.123 0.000 1.175 344 D HN 0.148 nan 8.370 nan 0.000 0.532 345 A N 1.288 124.242 122.820 0.224 0.000 2.401 345 A HA 0.168 4.489 4.320 0.002 0.000 0.259 345 A C 0.353 178.098 177.584 0.267 0.000 1.103 345 A CA -0.137 52.029 52.037 0.215 0.000 0.789 345 A CB 0.033 19.264 19.000 0.386 0.000 1.035 345 A HN 0.603 nan 8.150 nan 0.000 0.491 346 Y N 1.667 122.074 120.300 0.179 0.000 2.165 346 Y HA -0.148 4.403 4.550 0.003 0.000 0.286 346 Y C 2.613 178.694 175.900 0.302 0.000 1.155 346 Y CA 2.097 60.297 58.100 0.168 0.000 1.164 346 Y CB -0.585 37.921 38.460 0.077 0.000 0.978 346 Y HN 0.582 nan 8.280 nan 0.000 0.513 347 S N -1.782 114.179 115.700 0.435 0.000 2.528 347 S HA 0.089 4.560 4.470 0.002 0.000 0.219 347 S C -0.228 174.583 174.600 0.352 0.000 0.985 347 S CA 0.033 58.463 58.200 0.382 0.000 0.914 347 S CB -0.066 63.309 63.200 0.291 0.000 0.776 347 S HN 0.218 nan 8.310 nan 0.000 0.526 348 F N 2.228 122.267 119.950 0.150 0.000 2.653 348 F HA 0.413 4.941 4.527 0.002 0.000 0.327 348 F C -0.831 174.936 175.800 -0.055 0.000 1.195 348 F CA -1.139 56.844 58.000 -0.029 0.000 0.993 348 F CB 1.050 39.997 39.000 -0.089 0.000 1.259 348 F HN -0.191 nan 8.300 nan 0.000 0.478 349 N N 5.275 123.723 118.700 -0.419 0.000 2.663 349 N HA 0.037 4.779 4.740 0.002 0.000 0.250 349 N C 0.272 175.636 175.510 -0.243 0.000 1.129 349 N CA -0.032 52.911 53.050 -0.178 0.000 0.995 349 N CB 0.119 38.511 38.487 -0.158 0.000 1.324 349 N HN 0.787 nan 8.380 nan 0.000 0.512 350 W N 1.237 122.529 121.300 -0.013 0.000 2.467 350 W HA -0.077 4.584 4.660 0.002 0.000 0.275 350 W C 2.411 178.925 176.519 -0.008 0.000 1.239 350 W CA 0.652 58.014 57.345 0.029 0.000 1.266 350 W CB -0.053 29.450 29.460 0.072 0.000 1.112 350 W HN 0.566 nan 8.180 nan 0.000 0.576 351 S N 0.178 116.015 115.700 0.228 0.000 2.453 351 S HA -0.086 4.385 4.470 0.002 0.000 0.231 351 S C 0.946 175.598 174.600 0.086 0.000 1.005 351 S CA 0.114 58.399 58.200 0.142 0.000 0.949 351 S CB -0.637 62.636 63.200 0.121 0.000 0.774 351 S HN 0.077 nan 8.310 nan 0.000 0.510 352 L N 2.660 123.911 121.223 0.047 0.000 2.540 352 L HA 0.341 4.683 4.340 0.002 0.000 0.276 352 L C 0.025 176.865 176.870 -0.051 0.000 1.212 352 L CA 0.219 55.047 54.840 -0.020 0.000 0.893 352 L CB 0.242 42.255 42.059 -0.076 0.000 1.138 352 L HN 0.127 nan 8.230 nan 0.000 0.491 353 K N 6.255 126.590 120.400 -0.108 0.000 2.284 353 K HA 0.423 4.744 4.320 0.002 0.000 0.287 353 K C -1.048 175.438 176.600 -0.191 0.000 1.081 353 K CA 0.176 56.353 56.287 -0.184 0.000 0.910 353 K CB 0.021 32.298 32.500 -0.373 0.000 1.088 353 K HN 0.606 nan 8.250 nan 0.000 0.478 354 I N 4.907 125.419 120.570 -0.097 0.000 2.390 354 I HA 0.186 4.358 4.170 0.002 0.000 0.283 354 I C 0.111 176.268 176.117 0.067 0.000 1.016 354 I CA -0.780 60.490 61.300 -0.050 0.000 1.151 354 I CB 1.424 39.424 38.000 -0.001 0.000 1.293 354 I HN 0.612 nan 8.210 nan 0.000 0.458 355 E N 7.053 127.351 120.200 0.163 0.000 2.392 355 E HA 0.090 4.441 4.350 0.002 0.000 0.259 355 E C -1.712 175.015 176.600 0.211 0.000 1.108 355 E CA -1.457 55.066 56.400 0.205 0.000 0.916 355 E CB 0.486 30.357 29.700 0.286 0.000 0.989 355 E HN 0.342 nan 8.360 nan 0.000 0.432 356 P HA -0.199 nan 4.420 nan 0.000 0.218 356 P C 1.040 178.381 177.300 0.067 0.000 1.148 356 P CA 1.147 64.313 63.100 0.111 0.000 0.822 356 P CB 0.239 31.990 31.700 0.084 0.000 0.784 357 E N -1.217 118.974 120.200 -0.016 0.000 2.209 357 E HA -0.173 4.178 4.350 0.002 0.000 0.196 357 E C 1.188 177.582 176.600 -0.342 0.000 0.993 357 E CA 1.244 57.520 56.400 -0.208 0.000 0.819 357 E CB -0.807 28.682 29.700 -0.351 0.000 0.745 357 E HN 0.242 nan 8.360 nan 0.000 0.477 358 F N -0.263 119.724 119.950 0.062 0.000 2.743 358 F HA 0.155 4.684 4.527 0.003 0.000 0.297 358 F C 2.038 177.976 175.800 0.229 0.000 1.131 358 F CA 0.489 58.562 58.000 0.122 0.000 1.426 358 F CB 0.185 39.152 39.000 -0.054 0.000 1.116 358 F HN 0.035 nan 8.300 nan 0.000 0.583 359 Q N -0.537 119.426 119.800 0.271 0.000 2.396 359 Q HA 0.108 4.449 4.340 0.002 0.000 0.220 359 Q C 0.357 176.460 176.000 0.172 0.000 0.900 359 Q CA -0.175 55.768 55.803 0.233 0.000 0.925 359 Q CB 0.339 29.194 28.738 0.196 0.000 1.065 359 Q HN 0.181 nan 8.270 nan 0.000 0.535 360 L N 3.277 124.579 121.223 0.132 0.000 2.534 360 L HA 0.151 4.493 4.340 0.002 0.000 0.271 360 L C -2.471 174.482 176.870 0.139 0.000 1.178 360 L CA -1.494 53.416 54.840 0.117 0.000 0.907 360 L CB 0.313 42.423 42.059 0.086 0.000 1.164 360 L HN -0.165 nan 8.230 nan 0.000 0.482 361 P HA 0.054 nan 4.420 nan 0.000 0.267 361 P C -1.386 176.013 177.300 0.166 0.000 1.205 361 P CA 0.195 63.376 63.100 0.135 0.000 0.765 361 P CB 0.241 31.999 31.700 0.096 0.000 0.828 362 F N 3.336 123.293 119.950 0.012 0.000 2.411 362 F HA 0.281 4.810 4.527 0.002 0.000 0.352 362 F C 0.284 176.073 175.800 -0.017 0.000 1.123 362 F CA -0.551 57.442 58.000 -0.012 0.000 1.044 362 F CB 1.028 40.014 39.000 -0.022 0.000 1.135 362 F HN 0.160 nan 8.300 nan 0.000 0.461 363 E N 7.948 127.795 120.200 -0.588 0.000 2.035 363 E HA 0.275 4.626 4.350 0.002 0.000 0.271 363 E C -2.537 173.559 176.600 -0.839 0.000 0.953 363 E CA -2.127 53.973 56.400 -0.499 0.000 0.777 363 E CB 1.071 30.609 29.700 -0.270 0.000 1.104 363 E HN 0.328 nan 8.360 nan 0.000 0.408 364 P HA 0.126 nan 4.420 nan 0.000 0.276 364 P C -0.762 176.218 177.300 -0.532 0.000 1.243 364 P CA -0.183 62.469 63.100 -0.747 0.000 0.768 364 P CB 0.563 32.054 31.700 -0.348 0.000 0.856 365 N N 0.327 118.659 118.700 -0.613 0.000 3.039 365 N HA 0.225 4.966 4.740 0.002 0.000 0.257 365 N C 0.406 175.695 175.510 -0.368 0.000 1.497 365 N CA -0.763 52.108 53.050 -0.298 0.000 0.861 365 N CB 0.132 38.601 38.487 -0.030 0.000 1.479 365 N HN 0.110 nan 8.380 nan 0.000 0.547 366 H N -1.032 118.075 119.070 0.062 0.000 2.421 366 H HA -0.028 4.530 4.556 0.003 0.000 0.298 366 H C 1.336 176.669 175.328 0.008 0.000 1.087 366 H CA 2.018 58.133 56.048 0.112 0.000 1.330 366 H CB 0.239 30.100 29.762 0.165 0.000 1.388 366 H HN 0.805 nan 8.280 nan 0.000 0.526 367 E N 0.978 121.223 120.200 0.074 0.000 2.076 367 E HA -0.068 4.283 4.350 0.002 0.000 0.190 367 E C 1.053 177.651 176.600 -0.004 0.000 0.979 367 E CA 0.575 56.996 56.400 0.034 0.000 0.807 367 E CB 0.186 29.898 29.700 0.020 0.000 0.761 367 E HN 0.441 nan 8.360 nan 0.000 0.454 371 N N 0.507 119.215 118.700 0.014 0.000 2.461 371 N HA 0.150 4.892 4.740 0.002 0.000 0.188 371 N C 0.194 175.689 175.510 -0.025 0.000 1.134 371 N CA 0.256 53.318 53.050 0.020 0.000 0.878 371 N CB -0.357 38.156 38.487 0.043 0.000 0.972 371 N HN 0.530 nan 8.380 nan 0.000 0.456 372 L N 0.858 122.025 121.223 -0.092 0.000 2.455 372 L HA 0.054 4.396 4.340 0.002 0.000 0.272 372 L C -0.061 176.716 176.870 -0.155 0.000 1.174 372 L CA -0.002 54.751 54.840 -0.145 0.000 0.869 372 L CB 0.389 42.322 42.059 -0.210 0.000 1.130 372 L HN 0.124 nan 8.230 nan 0.000 0.474 373 D N 4.193 124.539 120.400 -0.089 0.000 2.483 373 D HA 0.256 4.897 4.640 0.002 0.000 0.220 373 D C -0.277 175.990 176.300 -0.055 0.000 1.173 373 D CA -0.032 53.974 54.000 0.009 0.000 0.964 373 D CB 0.199 41.020 40.800 0.034 0.000 1.046 373 D HN 0.297 nan 8.370 nan 0.000 0.517 374 L N 4.459 125.547 121.223 -0.225 0.000 2.701 374 L HA 0.324 4.665 4.340 0.002 0.000 0.237 374 L C -0.191 176.412 176.870 -0.445 0.000 1.204 374 L CA -0.446 54.222 54.840 -0.286 0.000 1.109 374 L CB 0.005 41.890 42.059 -0.290 0.000 1.409 374 L HN 0.360 nan 8.230 nan 0.000 0.428 375 H N 0.906 119.951 119.070 -0.042 0.000 2.690 375 H HA 0.321 4.879 4.556 0.002 0.000 0.368 375 H C 0.577 175.886 175.328 -0.032 0.000 1.150 375 H CA -0.708 55.324 56.048 -0.027 0.000 1.174 375 H CB 3.052 32.804 29.762 -0.017 0.000 1.684 375 H HN 0.277 nan 8.280 nan 0.000 0.538 376 L N 1.107 122.377 121.223 0.079 0.000 2.492 376 L HA -0.034 4.308 4.340 0.002 0.000 0.223 376 L C 0.862 177.750 176.870 0.029 0.000 1.132 376 L CA 0.454 55.308 54.840 0.024 0.000 0.850 376 L CB -0.075 41.983 42.059 -0.000 0.000 0.966 376 L HN 0.358 nan 8.230 nan 0.000 0.454 377 N N 1.704 120.435 118.700 0.051 0.000 3.188 377 N HA 0.099 4.841 4.740 0.002 0.000 0.279 377 N C -0.693 174.831 175.510 0.024 0.000 1.213 377 N CA -0.099 52.968 53.050 0.027 0.000 1.138 377 N CB 0.020 38.517 38.487 0.016 0.000 1.417 377 N HN 0.368 nan 8.380 nan 0.000 0.526 378 Q N -0.235 119.576 119.800 0.019 0.000 2.687 378 Q HA 0.398 4.739 4.340 0.002 0.000 0.295 378 Q C -0.984 175.019 176.000 0.006 0.000 0.920 378 Q CA -1.061 54.749 55.803 0.011 0.000 0.766 378 Q CB 1.080 29.828 28.738 0.016 0.000 1.467 378 Q HN 0.046 nan 8.270 nan 0.000 0.415 379 R N 0.941 121.442 120.500 0.001 0.000 2.523 379 R HA -0.003 4.338 4.340 0.002 0.000 0.281 379 R C -1.693 174.614 176.300 0.011 0.000 0.969 379 R CA -0.526 55.575 56.100 0.001 0.000 1.093 379 R CB 0.019 30.317 30.300 -0.004 0.000 0.917 379 R HN 0.447 nan 8.270 nan 0.000 0.408 380 P HA -0.171 nan 4.420 nan 0.000 0.219 380 P C 0.229 177.564 177.300 0.059 0.000 1.146 380 P CA 1.198 64.315 63.100 0.028 0.000 0.808 380 P CB 0.308 32.026 31.700 0.031 0.000 0.779 381 E N -0.850 119.394 120.200 0.074 0.000 2.106 381 E HA -0.101 4.251 4.350 0.002 0.000 0.192 381 E C 1.912 178.590 176.600 0.131 0.000 0.984 381 E CA 0.945 57.445 56.400 0.167 0.000 0.806 381 E CB -0.979 28.836 29.700 0.192 0.000 0.750 381 E HN 0.070 nan 8.360 nan 0.000 0.458 382 V N 0.700 120.629 119.914 0.026 0.000 2.788 382 V HA -0.112 4.010 4.120 0.002 0.000 0.251 382 V C 1.986 178.042 176.094 -0.063 0.000 1.068 382 V CA 0.774 63.036 62.300 -0.064 0.000 1.090 382 V CB -0.243 31.551 31.823 -0.048 0.000 0.710 382 V HN 0.216 nan 8.190 nan 0.000 0.467 383 L N 1.471 122.686 121.223 -0.014 0.000 2.017 383 L HA -0.066 4.276 4.340 0.002 0.000 0.208 383 L C 2.485 179.356 176.870 0.002 0.000 1.073 383 L CA 2.422 57.252 54.840 -0.017 0.000 0.745 383 L CB -1.125 40.929 42.059 -0.008 0.000 0.894 383 L HN 0.223 nan 8.230 nan 0.000 0.432 384 A N -0.378 122.482 122.820 0.067 0.000 1.883 384 A HA -0.143 4.178 4.320 0.002 0.000 0.217 384 A C 2.480 180.143 177.584 0.132 0.000 1.186 384 A CA 2.096 54.227 52.037 0.155 0.000 0.624 384 A CB -1.269 17.885 19.000 0.257 0.000 0.822 384 A HN 0.595 nan 8.150 nan 0.000 0.444 385 A N 0.130 122.912 122.820 -0.064 0.000 1.908 385 A HA -0.240 4.081 4.320 0.002 0.000 0.218 385 A C 2.018 179.458 177.584 -0.241 0.000 1.181 385 A CA 1.811 53.599 52.037 -0.416 0.000 0.627 385 A CB -0.696 17.760 19.000 -0.907 0.000 0.818 385 A HN 0.622 nan 8.150 nan 0.000 0.445 386 N N -0.211 118.373 118.700 -0.194 0.000 2.142 386 N HA -0.055 4.687 4.740 0.002 0.000 0.186 386 N C 1.756 177.152 175.510 -0.190 0.000 1.023 386 N CA 1.333 54.257 53.050 -0.211 0.000 0.852 386 N CB -0.284 38.104 38.487 -0.166 0.000 0.998 386 N HN 0.488 nan 8.380 nan 0.000 0.424 387 L N 0.987 122.162 121.223 -0.079 0.000 2.093 387 L HA -0.097 4.244 4.340 0.002 0.000 0.208 387 L C 2.706 179.609 176.870 0.055 0.000 1.085 387 L CA 0.694 55.514 54.840 -0.033 0.000 0.755 387 L CB -0.321 41.835 42.059 0.162 0.000 0.904 387 L HN 0.109 nan 8.230 nan 0.000 0.435 388 R N 1.163 121.736 120.500 0.121 0.000 2.094 388 R HA -0.201 4.140 4.340 0.002 0.000 0.239 388 R C 2.326 178.637 176.300 0.018 0.000 1.137 388 R CA 1.907 58.110 56.100 0.172 0.000 0.943 388 R CB -0.420 30.012 30.300 0.220 0.000 0.850 388 R HN 0.325 nan 8.270 nan 0.000 0.433 389 R N -0.247 120.126 120.500 -0.211 0.000 2.105 389 R HA -0.099 4.242 4.340 0.002 0.000 0.239 389 R C 2.361 178.414 176.300 -0.412 0.000 1.135 389 R CA 1.572 57.338 56.100 -0.556 0.000 0.967 389 R CB -0.430 29.117 30.300 -1.256 0.000 0.861 389 R HN 0.308 nan 8.270 nan 0.000 0.442 390 A N 0.712 123.328 122.820 -0.340 0.000 1.873 390 A HA -0.131 4.190 4.320 0.002 0.000 0.215 390 A C 1.870 179.302 177.584 -0.253 0.000 1.186 390 A CA 1.151 52.998 52.037 -0.316 0.000 0.616 390 A CB -0.562 18.185 19.000 -0.422 0.000 0.823 390 A HN 0.190 nan 8.150 nan 0.000 0.442 391 F N 0.150 120.075 119.950 -0.041 0.000 2.171 391 F HA -0.109 4.419 4.527 0.003 0.000 0.300 391 F C 2.889 178.702 175.800 0.022 0.000 1.090 391 F CA 1.286 59.279 58.000 -0.011 0.000 1.293 391 F CB -0.772 38.223 39.000 -0.008 0.000 1.013 391 F HN 0.200 nan 8.300 nan 0.000 0.486 392 S N -0.126 115.687 115.700 0.189 0.000 2.374 392 S HA -0.185 4.286 4.470 0.002 0.000 0.227 392 S C 2.461 177.183 174.600 0.202 0.000 1.037 392 S CA 1.512 59.811 58.200 0.166 0.000 1.024 392 S CB -0.929 62.367 63.200 0.161 0.000 0.861 392 S HN 0.471 nan 8.310 nan 0.000 0.456 393 G N 0.334 109.261 108.800 0.211 0.000 2.408 393 G HA2 -0.110 3.851 3.960 0.002 0.000 0.217 393 G HA3 -0.110 3.851 3.960 0.002 0.000 0.217 393 G C 1.448 176.554 174.900 0.342 0.000 1.150 393 G CA 0.971 46.208 45.100 0.229 0.000 0.776 393 G HN 0.468 nan 8.290 nan 0.000 0.542 394 V N 0.703 120.778 119.914 0.269 0.000 2.343 394 V HA -0.172 3.950 4.120 0.002 0.000 0.247 394 V C 3.014 179.267 176.094 0.264 0.000 1.051 394 V CA 1.466 63.943 62.300 0.295 0.000 1.036 394 V CB -0.407 31.521 31.823 0.174 0.000 0.654 394 V HN 0.249 nan 8.190 nan 0.000 0.451 395 V N 0.459 120.496 119.914 0.205 0.000 2.295 395 V HA -0.263 3.859 4.120 0.002 0.000 0.246 395 V C 2.753 178.935 176.094 0.147 0.000 1.049 395 V CA 2.077 64.461 62.300 0.141 0.000 1.024 395 V CB -1.263 30.613 31.823 0.088 0.000 0.648 395 V HN 0.551 nan 8.190 nan 0.000 0.447 396 A N 0.700 123.630 122.820 0.183 0.000 1.883 396 A HA -0.141 4.180 4.320 0.002 0.000 0.217 396 A C 2.422 180.130 177.584 0.207 0.000 1.186 396 A CA 2.109 54.255 52.037 0.182 0.000 0.624 396 A CB -1.336 17.780 19.000 0.194 0.000 0.822 396 A HN 0.553 nan 8.150 nan 0.000 0.444 397 G N -0.521 108.459 108.800 0.299 0.000 2.448 397 G HA2 -0.221 3.741 3.960 0.002 0.000 0.219 397 G HA3 -0.221 3.741 3.960 0.002 0.000 0.219 397 G C 1.335 176.292 174.900 0.095 0.000 1.127 397 G CA 1.103 46.293 45.100 0.150 0.000 0.766 397 G HN 0.557 nan 8.290 nan 0.000 0.552 398 N N -0.166 118.633 118.700 0.165 0.000 2.336 398 N HA -0.025 4.716 4.740 0.002 0.000 0.177 398 N C 2.177 177.752 175.510 0.108 0.000 1.018 398 N CA 1.574 54.730 53.050 0.177 0.000 0.878 398 N CB 0.260 38.892 38.487 0.242 0.000 0.997 398 N HN 0.430 nan 8.380 nan 0.000 0.433 399 V N -2.784 117.174 119.914 0.074 0.000 3.539 399 V HA 0.352 4.474 4.120 0.002 0.000 0.262 399 V C 0.276 176.385 176.094 0.025 0.000 1.381 399 V CA -0.057 62.260 62.300 0.028 0.000 1.060 399 V CB 0.088 31.890 31.823 -0.036 0.000 0.842 399 V HN -0.134 nan 8.190 nan 0.000 0.445 400 K N 1.259 121.686 120.400 0.045 0.000 2.201 400 K HA 0.723 5.045 4.320 0.002 0.000 0.278 400 K C 1.330 177.956 176.600 0.043 0.000 1.027 400 K CA 0.337 56.649 56.287 0.041 0.000 0.909 400 K CB 1.813 34.345 32.500 0.053 0.000 1.062 400 K HN 0.268 nan 8.250 nan 0.000 0.465 401 A N 3.857 126.696 122.820 0.031 0.000 1.869 401 A HA -0.283 4.038 4.320 0.002 0.000 0.218 401 A C 1.902 179.507 177.584 0.036 0.000 1.203 401 A CA 2.026 54.080 52.037 0.028 0.000 0.638 401 A CB -0.479 18.534 19.000 0.023 0.000 0.831 401 A HN 0.925 nan 8.150 nan 0.000 0.450 402 E N -0.075 120.151 120.200 0.043 0.000 2.023 402 E HA -0.157 4.195 4.350 0.002 0.000 0.196 402 E C 2.145 178.797 176.600 0.086 0.000 1.003 402 E CA 1.594 58.028 56.400 0.056 0.000 0.809 402 E CB -1.574 28.156 29.700 0.050 0.000 0.755 402 E HN 0.478 nan 8.360 nan 0.000 0.449 403 G N 2.013 110.878 108.800 0.109 0.000 2.491 403 G HA2 -0.251 3.711 3.960 0.002 0.000 0.218 403 G HA3 -0.251 3.711 3.960 0.002 0.000 0.218 403 G C 1.888 176.834 174.900 0.076 0.000 1.180 403 G CA 1.557 46.760 45.100 0.172 0.000 0.774 403 G HN 0.283 nan 8.290 nan 0.000 0.562 404 I N 0.202 120.796 120.570 0.040 0.000 2.185 404 I HA -0.247 3.924 4.170 0.002 0.000 0.246 404 I C 3.032 179.139 176.117 -0.017 0.000 1.088 404 I CA 1.251 62.548 61.300 -0.004 0.000 1.347 404 I CB -0.179 37.825 38.000 0.007 0.000 1.041 404 I HN 0.031 nan 8.210 nan 0.000 0.415 405 R N 0.769 121.274 120.500 0.009 0.000 2.081 405 R HA -0.130 4.211 4.340 0.002 0.000 0.235 405 R C 2.196 178.497 176.300 0.002 0.000 1.131 405 R CA 1.081 57.180 56.100 -0.002 0.000 0.960 405 R CB -0.485 29.822 30.300 0.013 0.000 0.856 405 R HN 0.283 nan 8.270 nan 0.000 0.436 406 E N 0.194 120.442 120.200 0.080 0.000 2.118 406 E HA -0.182 4.170 4.350 0.002 0.000 0.195 406 E C 2.034 178.720 176.600 0.144 0.000 0.992 406 E CA 1.252 57.774 56.400 0.203 0.000 0.804 406 E CB -0.207 29.743 29.700 0.417 0.000 0.741 406 E HN 0.364 nan 8.360 nan 0.000 0.458 407 I N 0.653 121.194 120.570 -0.049 0.000 2.406 407 I HA -0.179 3.993 4.170 0.002 0.000 0.249 407 I C 2.325 178.393 176.117 -0.082 0.000 1.122 407 I CA 0.760 61.988 61.300 -0.120 0.000 1.431 407 I CB -0.096 37.728 38.000 -0.293 0.000 1.087 407 I HN 0.028 nan 8.210 nan 0.000 0.424 408 E N 0.853 121.001 120.200 -0.088 0.000 2.085 408 E HA -0.261 4.090 4.350 0.002 0.000 0.194 408 E C 2.224 178.745 176.600 -0.132 0.000 0.994 408 E CA 1.401 57.745 56.400 -0.093 0.000 0.801 408 E CB 0.021 29.675 29.700 -0.076 0.000 0.743 408 E HN 0.514 nan 8.360 nan 0.000 0.453 409 R N -1.326 119.046 120.500 -0.214 0.000 2.223 409 R HA 0.053 4.395 4.340 0.002 0.000 0.198 409 R C 0.779 176.769 176.300 -0.517 0.000 0.984 409 R CA 1.157 57.017 56.100 -0.401 0.000 1.018 409 R CB -0.019 29.953 30.300 -0.547 0.000 0.945 409 R HN 0.251 nan 8.270 nan 0.000 0.479 410 H N -0.180 118.840 119.070 -0.082 0.000 3.078 410 H HA 0.345 4.902 4.556 0.002 0.000 0.263 410 H C 0.440 175.674 175.328 -0.156 0.000 1.177 410 H CA -0.178 55.741 56.048 -0.216 0.000 1.128 410 H CB 1.501 30.936 29.762 -0.545 0.000 1.623 410 H HN 0.484 nan 8.280 nan 0.000 0.592 411 G N 1.621 110.439 108.800 0.031 0.000 2.750 411 G HA2 -0.243 3.718 3.960 0.002 0.000 0.228 411 G HA3 -0.243 3.718 3.960 0.002 0.000 0.228 411 G C -2.553 172.437 174.900 0.150 0.000 1.367 411 G CA -1.078 44.049 45.100 0.044 0.000 0.871 411 G HN 0.104 nan 8.290 nan 0.000 0.560 412 P HA 0.352 nan 4.420 nan 0.000 0.269 412 P C 0.180 177.574 177.300 0.157 0.000 1.215 412 P CA -0.140 62.956 63.100 -0.006 0.000 0.780 412 P CB 0.188 31.867 31.700 -0.035 0.000 0.898 413 F N 1.138 121.077 119.950 -0.019 0.000 2.571 413 F HA 0.004 4.532 4.527 0.002 0.000 0.384 413 F C 1.604 177.428 175.800 0.040 0.000 1.058 413 F CA 0.029 57.932 58.000 -0.161 0.000 1.200 413 F CB 0.160 39.082 39.000 -0.129 0.000 1.077 413 F HN 0.257 nan 8.300 nan 0.000 0.558 417 G N -0.159 108.632 108.800 -0.016 0.000 2.356 417 G HA2 0.279 4.241 3.960 0.002 0.000 0.281 417 G HA3 0.279 4.241 3.960 0.002 0.000 0.281 417 G C -1.565 173.234 174.900 -0.170 0.000 1.246 417 G CA -0.672 44.224 45.100 -0.340 0.000 0.889 417 G HN 0.762 nan 8.290 nan 0.000 0.486 418 D N 2.001 122.271 120.400 -0.217 0.000 2.586 418 D HA 0.227 4.868 4.640 0.002 0.000 0.234 418 D C -0.626 175.660 176.300 -0.023 0.000 1.132 418 D CA -0.334 53.648 54.000 -0.029 0.000 0.860 418 D CB 1.577 42.363 40.800 -0.023 0.000 1.159 418 D HN 0.097 nan 8.370 nan 0.000 0.490 419 P HA -0.147 nan 4.420 nan 0.000 0.220 419 P C 1.300 178.604 177.300 0.006 0.000 1.148 419 P CA 0.579 63.684 63.100 0.010 0.000 0.803 419 P CB 0.269 31.979 31.700 0.016 0.000 0.782 420 V N 0.315 120.229 119.914 0.001 0.000 2.255 420 V HA -0.178 3.943 4.120 0.002 0.000 0.247 420 V C 1.968 178.058 176.094 -0.007 0.000 1.051 420 V CA 1.063 63.362 62.300 -0.003 0.000 1.018 420 V CB -1.209 30.609 31.823 -0.009 0.000 0.641 420 V HN 0.094 nan 8.190 nan 0.000 0.445 427 Q N 0.838 120.613 119.800 -0.041 0.000 2.002 427 Q HA -0.025 4.316 4.340 0.002 0.000 0.204 427 Q C 2.127 178.015 176.000 -0.187 0.000 0.988 427 Q CA 2.018 57.779 55.803 -0.070 0.000 0.843 427 Q CB -0.647 28.068 28.738 -0.039 0.000 0.908 427 Q HN 0.406 nan 8.270 nan 0.000 0.420 428 L N -0.127 120.918 121.223 -0.296 0.000 1.997 428 L HA -0.212 4.129 4.340 0.002 0.000 0.216 428 L C 2.193 178.532 176.870 -0.885 0.000 1.074 428 L CA 1.909 56.371 54.840 -0.630 0.000 0.763 428 L CB -0.733 40.833 42.059 -0.821 0.000 0.890 428 L HN 0.418 nan 8.230 nan 0.000 0.434 429 L N -0.746 120.123 121.223 -0.590 0.000 2.042 429 L HA -0.267 4.075 4.340 0.002 0.000 0.210 429 L C 2.440 179.248 176.870 -0.103 0.000 1.076 429 L CA 1.557 56.168 54.840 -0.382 0.000 0.749 429 L CB -0.903 40.990 42.059 -0.277 0.000 0.893 429 L HN 0.438 nan 8.230 nan 0.000 0.432 430 N N 0.035 118.703 118.700 -0.054 0.000 2.069 430 N HA -0.203 4.538 4.740 0.002 0.000 0.191 430 N C 1.413 176.923 175.510 0.001 0.000 1.031 430 N CA 1.762 54.829 53.050 0.028 0.000 0.852 430 N CB -0.169 38.334 38.487 0.026 0.000 1.018 430 N HN 0.350 nan 8.380 nan 0.000 0.423 431 D N 0.473 120.816 120.400 -0.096 0.000 2.123 431 D HA -0.134 4.507 4.640 0.002 0.000 0.196 431 D C 1.811 178.168 176.300 0.096 0.000 0.992 431 D CA 0.799 54.771 54.000 -0.048 0.000 0.833 431 D CB -0.406 40.311 40.800 -0.138 0.000 0.954 431 D HN 0.199 nan 8.370 nan 0.000 0.455 432 F N 0.638 120.579 119.950 -0.014 0.000 2.126 432 F HA -0.126 4.402 4.527 0.003 0.000 0.299 432 F C 2.536 178.310 175.800 -0.043 0.000 1.096 432 F CA 0.198 58.181 58.000 -0.029 0.000 1.255 432 F CB -1.219 37.750 39.000 -0.051 0.000 0.997 432 F HN -0.124 nan 8.300 nan 0.000 0.479 433 V N 0.108 120.132 119.914 0.184 0.000 2.270 433 V HA -0.253 3.868 4.120 0.002 0.000 0.245 433 V C 2.652 178.797 176.094 0.085 0.000 1.043 433 V CA 1.779 64.145 62.300 0.110 0.000 1.014 433 V CB -1.441 30.508 31.823 0.209 0.000 0.645 433 V HN 0.330 nan 8.190 nan 0.000 0.447 434 A N -0.807 122.064 122.820 0.085 0.000 2.019 434 A HA -0.240 4.081 4.320 0.002 0.000 0.219 434 A C 2.024 179.635 177.584 0.045 0.000 1.164 434 A CA 1.564 53.636 52.037 0.059 0.000 0.644 434 A CB -0.416 18.613 19.000 0.048 0.000 0.805 434 A HN 0.667 nan 8.150 nan 0.000 0.449 435 Q N -0.515 119.320 119.800 0.059 0.000 2.320 435 Q HA 0.082 4.423 4.340 0.002 0.000 0.201 435 Q C -0.403 175.587 176.000 -0.016 0.000 0.910 435 Q CA -0.115 55.707 55.803 0.031 0.000 0.946 435 Q CB 0.207 28.986 28.738 0.068 0.000 1.062 435 Q HN 0.603 nan 8.270 nan 0.000 0.503 436 N N 1.292 119.982 118.700 -0.017 0.000 2.754 436 N HA -0.171 4.571 4.740 0.002 0.000 0.248 436 N C -0.800 174.634 175.510 -0.126 0.000 1.093 436 N CA 0.911 53.924 53.050 -0.060 0.000 0.699 436 N CB -0.699 37.752 38.487 -0.059 0.000 1.016 436 N HN 0.372 nan 8.380 nan 0.000 0.552 440 L N 4.929 126.160 121.223 0.012 0.000 2.461 440 L HA 0.314 4.655 4.340 0.002 0.000 0.272 440 L C -1.550 175.313 176.870 -0.012 0.000 1.197 440 L CA -1.459 53.364 54.840 -0.028 0.000 0.836 440 L CB 0.110 42.179 42.059 0.017 0.000 1.105 440 L HN 0.601 nan 8.230 nan 0.000 0.477 441 P HA 0.170 nan 4.420 nan 0.000 0.270 441 P C 0.291 177.586 177.300 -0.008 0.000 1.223 441 P CA 0.252 63.340 63.100 -0.020 0.000 0.785 441 P CB 1.376 33.055 31.700 -0.035 0.000 0.923 442 G N 0.265 109.064 108.800 -0.001 0.000 3.826 442 G HA2 -0.037 3.924 3.960 0.002 0.000 0.194 442 G HA3 -0.037 3.924 3.960 0.002 0.000 0.194 442 G C 0.573 175.475 174.900 0.003 0.000 2.087 442 G CA 0.224 45.323 45.100 -0.002 0.000 1.230 442 G HN 0.813 nan 8.290 nan 0.000 0.393 443 G N 0.805 109.613 108.800 0.012 0.000 2.608 443 G HA2 0.509 4.471 3.960 0.002 0.000 0.212 443 G HA3 0.509 4.471 3.960 0.002 0.000 0.212 443 G C 0.986 175.896 174.900 0.016 0.000 1.572 443 G CA 1.649 46.757 45.100 0.013 0.000 1.064 443 G HN 1.688 nan 8.290 nan 0.000 0.556 444 S N -1.043 114.667 115.700 0.018 0.000 2.647 444 S HA 0.682 5.153 4.470 0.002 0.000 0.284 444 S C 0.518 175.139 174.600 0.036 0.000 1.134 444 S CA 0.062 58.272 58.200 0.017 0.000 1.027 444 S CB 0.770 63.972 63.200 0.004 0.000 1.180 444 S HN 1.394 nan 8.310 nan 0.000 0.521 445 A N 0.182 123.020 122.820 0.031 0.000 2.531 445 A HA 0.248 4.570 4.320 0.002 0.000 0.236 445 A C -0.230 177.400 177.584 0.076 0.000 1.062 445 A CA -0.222 51.848 52.037 0.055 0.000 0.760 445 A CB -0.842 18.176 19.000 0.030 0.000 0.995 445 A HN 0.848 nan 8.150 nan 0.000 0.501 446 Y N 1.925 122.231 120.300 0.010 0.000 2.544 446 Y HA 0.245 4.796 4.550 0.003 0.000 0.330 446 Y C 0.803 176.701 175.900 -0.003 0.000 1.136 446 Y CA 0.444 58.554 58.100 0.017 0.000 1.417 446 Y CB 0.432 38.918 38.460 0.043 0.000 1.229 446 Y HN 0.720 nan 8.280 nan 0.000 0.532 447 E N 8.038 127.799 120.200 -0.731 0.000 2.081 447 E HA 0.361 4.713 4.350 0.002 0.000 0.276 447 E C -2.826 173.117 176.600 -1.095 0.000 0.950 447 E CA -2.500 53.476 56.400 -0.706 0.000 0.776 447 E CB 0.730 30.219 29.700 -0.352 0.000 1.094 447 E HN 0.406 nan 8.360 nan 0.000 0.402 448 P HA -0.123 nan 4.420 nan 0.000 0.260 448 P C 0.604 177.593 177.300 -0.519 0.000 1.172 448 P CA -0.161 62.524 63.100 -0.690 0.000 0.760 448 P CB 0.317 31.563 31.700 -0.757 0.000 0.773 449 C N 2.672 121.839 119.300 -0.221 0.000 2.673 449 C HA 0.317 4.778 4.460 0.002 0.000 0.274 449 C C 0.335 175.317 174.990 -0.012 0.000 1.276 449 C CA -0.559 58.385 59.018 -0.124 0.000 1.701 449 C CB -2.159 25.570 27.740 -0.018 0.000 1.836 449 C HN 0.528 nan 8.230 nan 0.000 0.596 450 Y N -1.082 119.244 120.300 0.044 0.000 2.570 450 Y HA 0.793 5.344 4.550 0.002 0.000 0.345 450 Y C -0.540 175.403 175.900 0.070 0.000 1.014 450 Y CA -1.880 56.278 58.100 0.097 0.000 1.063 450 Y CB 0.901 39.435 38.460 0.124 0.000 1.272 450 Y HN 0.081 nan 8.280 nan 0.000 0.477 451 K N 2.325 122.844 120.400 0.198 0.000 2.553 451 K HA 0.557 4.879 4.320 0.002 0.000 0.250 451 K C -2.149 174.556 176.600 0.174 0.000 0.953 451 K CA -0.579 55.782 56.287 0.124 0.000 0.800 451 K CB 1.725 34.270 32.500 0.075 0.000 1.243 451 K HN 0.923 nan 8.250 nan 0.000 0.435 452 I N 4.683 125.348 120.570 0.159 0.000 2.304 452 I HA 0.207 4.379 4.170 0.002 0.000 0.291 452 I C -0.236 175.941 176.117 0.101 0.000 1.018 452 I CA -0.835 60.539 61.300 0.124 0.000 1.260 452 I CB 1.594 39.656 38.000 0.103 0.000 1.390 452 I HN 0.280 nan 8.210 nan 0.000 0.475 453 V N 4.853 124.836 119.914 0.115 0.000 2.834 453 V HA 0.361 4.482 4.120 0.002 0.000 0.313 453 V C 0.754 176.904 176.094 0.094 0.000 1.060 453 V CA -0.656 61.704 62.300 0.100 0.000 0.989 453 V CB 1.880 33.768 31.823 0.108 0.000 1.041 453 V HN 0.856 nan 8.190 nan 0.000 0.459 460 H N 0.369 119.093 119.070 -0.576 0.000 4.017 460 H HA 0.101 4.659 4.556 0.002 0.000 0.302 460 H C 1.004 175.969 175.328 -0.605 0.000 0.962 460 H CA 1.883 57.493 56.048 -0.731 0.000 0.955 460 H CB 0.021 29.457 29.762 -0.543 0.000 1.891 460 H HN 0.509 nan 8.280 nan 0.000 1.220 461 H N -2.878 116.191 119.070 -0.003 0.000 4.884 461 H HA -0.295 4.263 4.556 0.002 0.000 0.061 461 H C 0.959 176.244 175.328 -0.072 0.000 0.590 461 H CA 1.313 57.346 56.048 -0.025 0.000 0.961 461 H CB -1.764 28.005 29.762 0.011 0.000 0.443 461 H HN 0.705 nan 8.280 nan 0.000 0.794 462 H N 0.000 119.090 119.070 0.034 0.000 2.539 462 H HA 0.000 4.557 4.556 0.002 0.000 0.296 462 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 462 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 462 H HN 0.000 nan 8.280 nan 0.000 0.496