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 3k9d_1_C DATA FIRST_RESID 4 DATA SEQUENCE EDKDLRSIQE VRNLIESANK AQKELAAMSQ QQIDTIVKAI ADAGYGAREK DATA SEQUENCE LAKMAHEETG FGIWQDKVIK NVFASKHVYN YIKDMKTIGM LKEDNEKKVM DATA SEQUENCE EVAVPLGVVA GLIPSTNPTS TVIYKTLISI KAGNSIVFSP HPNALKAILE DATA SEQUENCE TVRIISEAAE KAGCPKGAIS CMTVPTIQGT DQLMKHKDTA VILATGGSAM DATA SEQUENCE VKAAYSSGTP AIGVGPGNGP AFIERSANIP RAVKHILDSK TFDNGTICAS DATA SEQUENCE EQSVVVERVN KEAVIAEFRK QGAHFLSDAE AVQLGKFILR PNGSMNPAIV DATA SEQUENCE GKSVQHIANL AGLTVPADAR VLIAEETKVG AKIPYSREKL APILAFYTAE DATA SEQUENCE TWQEACELSM DILYHEGAGH TLIIHSEDKE IIREFALKKP VSRLLVNTPG DATA SEQUENCE ALGGIGATTN LVPALTLGCG AVGGSSSSDN IGPENLFNIR RIATGVLELE DATA SEQUENCE DIRE 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.602 176.600 0.004 0.000 1.382 4 E CA 0.000 56.402 56.400 0.004 0.000 0.976 4 E CB 0.000 29.702 29.700 0.003 0.000 0.812 5 D N 2.608 123.010 120.400 0.004 0.000 2.450 5 D HA 0.064 4.705 4.640 0.000 0.000 0.247 5 D C 0.701 177.003 176.300 0.004 0.000 1.162 5 D CA 0.333 54.336 54.000 0.004 0.000 0.879 5 D CB 1.507 42.309 40.800 0.004 0.000 1.163 5 D HN 0.153 nan 8.370 nan 0.000 0.472 6 K N 2.172 122.574 120.400 0.004 0.000 2.063 6 K HA -0.196 4.124 4.320 0.000 0.000 0.208 6 K C 1.309 177.911 176.600 0.004 0.000 1.048 6 K CA 1.600 57.889 56.287 0.004 0.000 0.928 6 K CB 0.182 32.683 32.500 0.002 0.000 0.713 6 K HN 0.512 nan 8.250 nan 0.000 0.442 7 D N 0.513 120.916 120.400 0.004 0.000 2.149 7 D HA -0.196 4.445 4.640 0.000 0.000 0.201 7 D C 1.991 178.296 176.300 0.008 0.000 0.972 7 D CA 1.098 55.102 54.000 0.005 0.000 0.835 7 D CB -0.432 40.371 40.800 0.005 0.000 0.966 7 D HN 0.328 nan 8.370 nan 0.000 0.476 8 L N -0.179 121.049 121.223 0.007 0.000 2.072 8 L HA -0.006 4.334 4.340 0.000 0.000 0.205 8 L C 3.007 179.883 176.870 0.010 0.000 1.079 8 L CA 0.824 55.669 54.840 0.009 0.000 0.752 8 L CB -0.327 41.736 42.059 0.007 0.000 0.906 8 L HN -0.081 nan 8.230 nan 0.000 0.436 9 R N -0.621 119.884 120.500 0.009 0.000 2.081 9 R HA -0.168 4.173 4.340 0.000 0.000 0.235 9 R C 2.625 178.931 176.300 0.011 0.000 1.131 9 R CA 1.646 57.751 56.100 0.009 0.000 0.960 9 R CB -0.406 29.898 30.300 0.007 0.000 0.856 9 R HN 0.238 nan 8.270 nan 0.000 0.436 10 S N 0.706 116.412 115.700 0.011 0.000 2.356 10 S HA -0.089 4.381 4.470 0.000 0.000 0.223 10 S C 1.949 176.559 174.600 0.016 0.000 1.032 10 S CA 0.999 59.207 58.200 0.012 0.000 1.005 10 S CB -0.097 63.109 63.200 0.010 0.000 0.867 10 S HN 0.194 nan 8.310 nan 0.000 0.449 11 I N 1.206 121.787 120.570 0.018 0.000 2.226 11 I HA -0.182 3.989 4.170 0.000 0.000 0.245 11 I C 2.780 178.915 176.117 0.030 0.000 1.100 11 I CA 1.505 62.821 61.300 0.026 0.000 1.374 11 I CB -0.421 37.594 38.000 0.024 0.000 1.057 11 I HN 0.362 nan 8.210 nan 0.000 0.413 12 Q N 1.175 120.989 119.800 0.023 0.000 2.061 12 Q HA -0.272 4.068 4.340 0.000 0.000 0.204 12 Q C 2.074 178.084 176.000 0.017 0.000 0.984 12 Q CA 1.952 57.768 55.803 0.021 0.000 0.846 12 Q CB -0.216 28.531 28.738 0.015 0.000 0.902 12 Q HN 0.473 nan 8.270 nan 0.000 0.421 13 E N -1.125 119.083 120.200 0.013 0.000 2.072 13 E HA -0.148 4.203 4.350 0.000 0.000 0.191 13 E C 1.878 178.478 176.600 0.000 0.000 0.985 13 E CA 1.233 57.637 56.400 0.007 0.000 0.801 13 E CB 0.072 29.778 29.700 0.009 0.000 0.750 13 E HN 0.277 nan 8.360 nan 0.000 0.452 14 V N 1.296 121.213 119.914 0.005 0.000 2.255 14 V HA -0.314 3.806 4.120 0.000 0.000 0.247 14 V C 2.443 178.516 176.094 -0.035 0.000 1.051 14 V CA 2.302 64.597 62.300 -0.007 0.000 1.018 14 V CB -0.525 31.306 31.823 0.015 0.000 0.641 14 V HN 0.286 nan 8.190 nan 0.000 0.445 15 R N 0.125 120.629 120.500 0.007 0.000 2.105 15 R HA -0.179 4.161 4.340 0.000 0.000 0.239 15 R C 2.164 178.443 176.300 -0.035 0.000 1.135 15 R CA 1.781 57.888 56.100 0.011 0.000 0.967 15 R CB -0.509 29.850 30.300 0.098 0.000 0.861 15 R HN 0.538 nan 8.270 nan 0.000 0.442 16 N N 0.707 119.397 118.700 -0.017 0.000 2.120 16 N HA -0.115 4.625 4.740 0.000 0.000 0.188 16 N C 1.834 177.319 175.510 -0.041 0.000 1.024 16 N CA 1.158 54.196 53.050 -0.021 0.000 0.852 16 N CB -0.243 38.240 38.487 -0.007 0.000 1.003 16 N HN 0.174 nan 8.380 nan 0.000 0.424 17 L N 0.374 121.568 121.223 -0.049 0.000 2.027 17 L HA -0.043 4.297 4.340 0.000 0.000 0.206 17 L C 2.105 178.919 176.870 -0.093 0.000 1.074 17 L CA 0.767 55.574 54.840 -0.056 0.000 0.745 17 L CB -0.399 41.635 42.059 -0.042 0.000 0.898 17 L HN 0.086 nan 8.230 nan 0.000 0.433 18 I N -0.156 120.324 120.570 -0.150 0.000 2.163 18 I HA -0.326 3.844 4.170 0.000 0.000 0.243 18 I C 2.712 178.727 176.117 -0.170 0.000 1.085 18 I CA 1.555 62.722 61.300 -0.221 0.000 1.347 18 I CB -0.361 37.364 38.000 -0.457 0.000 1.044 18 I HN 0.359 nan 8.210 nan 0.000 0.408 19 E N 0.855 120.971 120.200 -0.141 0.000 2.038 19 E HA -0.250 4.100 4.350 0.000 0.000 0.195 19 E C 2.278 178.847 176.600 -0.051 0.000 1.000 19 E CA 1.997 58.354 56.400 -0.071 0.000 0.803 19 E CB 0.003 29.682 29.700 -0.035 0.000 0.750 19 E HN 0.367 nan 8.360 nan 0.000 0.448 20 S N 0.133 115.805 115.700 -0.048 0.000 2.370 20 S HA -0.173 4.297 4.470 0.000 0.000 0.226 20 S C 1.947 176.522 174.600 -0.041 0.000 1.033 20 S CA 1.134 59.312 58.200 -0.035 0.000 1.011 20 S CB -0.250 62.933 63.200 -0.029 0.000 0.852 20 S HN 0.505 nan 8.310 nan 0.000 0.457 21 A N 1.605 124.390 122.820 -0.058 0.000 1.929 21 A HA -0.075 4.245 4.320 0.000 0.000 0.216 21 A C 1.928 179.478 177.584 -0.057 0.000 1.176 21 A CA 1.533 53.532 52.037 -0.063 0.000 0.628 21 A CB -0.713 18.235 19.000 -0.087 0.000 0.816 21 A HN 0.470 nan 8.150 nan 0.000 0.444 22 N N 0.648 119.313 118.700 -0.059 0.000 2.043 22 N HA -0.210 4.530 4.740 0.000 0.000 0.193 22 N C 1.776 177.269 175.510 -0.028 0.000 1.037 22 N CA 2.119 55.144 53.050 -0.042 0.000 0.851 22 N CB -0.285 38.179 38.487 -0.038 0.000 1.027 22 N HN 0.702 nan 8.380 nan 0.000 0.422 23 K N -0.444 119.941 120.400 -0.025 0.000 2.148 23 K HA 0.090 4.411 4.320 0.000 0.000 0.204 23 K C 1.967 178.556 176.600 -0.018 0.000 1.050 23 K CA 1.332 57.608 56.287 -0.018 0.000 0.942 23 K CB -0.273 32.218 32.500 -0.014 0.000 0.724 23 K HN 0.100 nan 8.250 nan 0.000 0.446 24 A N 1.657 124.464 122.820 -0.023 0.000 1.933 24 A HA -0.193 4.127 4.320 0.000 0.000 0.218 24 A C 2.300 179.871 177.584 -0.021 0.000 1.175 24 A CA 1.442 53.466 52.037 -0.021 0.000 0.628 24 A CB -0.546 18.440 19.000 -0.023 0.000 0.814 24 A HN 0.437 nan 8.150 nan 0.000 0.444 25 Q N 0.261 120.045 119.800 -0.026 0.000 2.119 25 Q HA -0.166 4.174 4.340 0.000 0.000 0.201 25 Q C 1.823 177.812 176.000 -0.019 0.000 0.972 25 Q CA 1.720 57.508 55.803 -0.024 0.000 0.847 25 Q CB -0.201 28.520 28.738 -0.028 0.000 0.903 25 Q HN 0.732 nan 8.270 nan 0.000 0.433 26 K N 0.269 120.659 120.400 -0.017 0.000 2.103 26 K HA -0.168 4.152 4.320 0.000 0.000 0.207 26 K C 2.013 178.605 176.600 -0.014 0.000 1.048 26 K CA 1.425 57.704 56.287 -0.013 0.000 0.930 26 K CB -0.024 32.469 32.500 -0.011 0.000 0.716 26 K HN 0.318 nan 8.250 nan 0.000 0.444 27 E N 0.911 121.102 120.200 -0.014 0.000 2.072 27 E HA -0.103 4.247 4.350 0.000 0.000 0.191 27 E C 2.100 178.691 176.600 -0.015 0.000 0.985 27 E CA 0.632 57.024 56.400 -0.013 0.000 0.801 27 E CB -0.014 29.679 29.700 -0.011 0.000 0.750 27 E HN 0.206 nan 8.360 nan 0.000 0.452 28 L N 0.590 121.804 121.223 -0.016 0.000 2.042 28 L HA -0.207 4.133 4.340 0.000 0.000 0.210 28 L C 2.558 179.415 176.870 -0.022 0.000 1.076 28 L CA 1.003 55.832 54.840 -0.018 0.000 0.749 28 L CB -0.458 41.590 42.059 -0.018 0.000 0.893 28 L HN 0.170 nan 8.230 nan 0.000 0.432 29 A N -0.158 122.649 122.820 -0.022 0.000 2.024 29 A HA -0.170 4.150 4.320 0.000 0.000 0.220 29 A C 2.379 179.946 177.584 -0.027 0.000 1.164 29 A CA 1.694 53.716 52.037 -0.026 0.000 0.643 29 A CB -0.542 18.446 19.000 -0.020 0.000 0.806 29 A HN 0.439 nan 8.150 nan 0.000 0.451 30 A N -1.064 121.742 122.820 -0.022 0.000 2.167 30 A HA 0.324 4.644 4.320 0.000 0.000 0.214 30 A C 1.185 178.755 177.584 -0.023 0.000 1.151 30 A CA 0.175 52.200 52.037 -0.021 0.000 0.735 30 A CB -0.348 18.643 19.000 -0.016 0.000 0.802 30 A HN 0.552 nan 8.150 nan 0.000 0.467 31 M N 1.079 120.665 119.600 -0.024 0.000 2.242 31 M HA 0.228 4.708 4.480 0.000 0.000 0.344 31 M C 0.847 177.128 176.300 -0.032 0.000 1.140 31 M CA -0.252 55.034 55.300 -0.024 0.000 1.160 31 M CB 1.119 33.706 32.600 -0.020 0.000 1.491 31 M HN 0.371 nan 8.290 nan 0.000 0.459 32 S N 0.913 116.596 115.700 -0.029 0.000 2.624 32 S HA 0.073 4.543 4.470 0.000 0.000 0.263 32 S C 0.679 175.256 174.600 -0.038 0.000 1.287 32 S CA -0.565 57.614 58.200 -0.034 0.000 0.990 32 S CB 1.235 64.419 63.200 -0.027 0.000 0.950 32 S HN 0.774 nan 8.310 nan 0.000 0.561 33 Q N 0.695 120.466 119.800 -0.047 0.000 2.096 33 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 33 Q C 2.063 178.044 176.000 -0.031 0.000 0.982 33 Q CA 2.312 58.085 55.803 -0.050 0.000 0.850 33 Q CB -0.628 28.074 28.738 -0.060 0.000 0.901 33 Q HN 0.864 nan 8.270 nan 0.000 0.422 34 Q N -0.153 119.632 119.800 -0.024 0.000 2.050 34 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 34 Q C 2.146 178.143 176.000 -0.005 0.000 0.980 34 Q CA 1.904 57.700 55.803 -0.012 0.000 0.840 34 Q CB -0.183 28.549 28.738 -0.011 0.000 0.898 34 Q HN 0.500 nan 8.270 nan 0.000 0.424 35 Q N -0.367 119.427 119.800 -0.009 0.000 2.124 35 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 35 Q C 1.854 177.853 176.000 -0.002 0.000 0.977 35 Q CA 0.888 56.688 55.803 -0.006 0.000 0.850 35 Q CB -0.034 28.698 28.738 -0.010 0.000 0.901 35 Q HN 0.339 nan 8.270 nan 0.000 0.429 36 I N 1.087 121.653 120.570 -0.007 0.000 2.202 36 I HA -0.222 3.948 4.170 0.000 0.000 0.242 36 I C 1.502 177.629 176.117 0.017 0.000 1.091 36 I CA 1.347 62.645 61.300 -0.003 0.000 1.368 36 I CB -0.985 37.003 38.000 -0.020 0.000 1.058 36 I HN 0.205 nan 8.210 nan 0.000 0.410 37 D N 0.381 120.793 120.400 0.020 0.000 2.219 37 D HA -0.116 4.524 4.640 0.000 0.000 0.205 37 D C 2.129 178.473 176.300 0.073 0.000 0.970 37 D CA 1.169 55.202 54.000 0.055 0.000 0.851 37 D CB -0.160 40.663 40.800 0.038 0.000 0.943 37 D HN 0.264 nan 8.370 nan 0.000 0.488 38 T N 0.919 115.496 114.554 0.039 0.000 2.746 38 T HA -0.061 4.290 4.350 0.000 0.000 0.267 38 T C 2.213 176.924 174.700 0.019 0.000 1.039 38 T CA 0.537 62.653 62.100 0.027 0.000 1.142 38 T CB -0.081 68.795 68.868 0.013 0.000 0.866 38 T HN 0.155 nan 8.240 nan 0.000 0.444 39 I N 0.612 121.195 120.570 0.021 0.000 2.202 39 I HA -0.140 4.031 4.170 0.000 0.000 0.242 39 I C 2.473 178.606 176.117 0.028 0.000 1.091 39 I CA 0.831 62.142 61.300 0.019 0.000 1.368 39 I CB -0.451 37.559 38.000 0.017 0.000 1.058 39 I HN 0.063 nan 8.210 nan 0.000 0.410 40 V N 1.053 121.001 119.914 0.057 0.000 2.287 40 V HA -0.343 3.777 4.120 0.000 0.000 0.248 40 V C 2.555 178.684 176.094 0.057 0.000 1.053 40 V CA 1.984 64.343 62.300 0.098 0.000 1.027 40 V CB -0.717 31.200 31.823 0.157 0.000 0.646 40 V HN 0.424 nan 8.190 nan 0.000 0.447 41 K N 0.028 120.435 120.400 0.012 0.000 2.097 41 K HA -0.162 4.158 4.320 0.000 0.000 0.206 41 K C 2.157 178.612 176.600 -0.242 0.000 1.049 41 K CA 1.521 57.619 56.287 -0.316 0.000 0.933 41 K CB -0.242 32.141 32.500 -0.195 0.000 0.717 41 K HN 0.448 nan 8.250 nan 0.000 0.442 42 A N 1.173 123.934 122.820 -0.098 0.000 1.930 42 A HA -0.096 4.224 4.320 0.000 0.000 0.217 42 A C 2.024 179.586 177.584 -0.037 0.000 1.175 42 A CA 1.152 53.153 52.037 -0.059 0.000 0.627 42 A CB -0.397 18.589 19.000 -0.024 0.000 0.815 42 A HN 0.307 nan 8.150 nan 0.000 0.443 43 I N -0.217 120.342 120.570 -0.019 0.000 2.315 43 I HA -0.222 3.948 4.170 0.000 0.000 0.248 43 I C 2.926 179.050 176.117 0.011 0.000 1.117 43 I CA 0.930 62.239 61.300 0.016 0.000 1.404 43 I CB -0.336 37.692 38.000 0.046 0.000 1.071 43 I HN 0.321 nan 8.210 nan 0.000 0.419 44 A N 0.789 123.580 122.820 -0.048 0.000 1.883 44 A HA -0.248 4.073 4.320 0.000 0.000 0.217 44 A C 2.000 179.567 177.584 -0.027 0.000 1.186 44 A CA 2.212 54.208 52.037 -0.068 0.000 0.624 44 A CB -0.657 18.150 19.000 -0.321 0.000 0.822 44 A HN 0.342 nan 8.150 nan 0.000 0.444 45 D N -0.042 120.310 120.400 -0.080 0.000 2.117 45 D HA -0.040 4.600 4.640 0.000 0.000 0.197 45 D C 2.229 178.575 176.300 0.077 0.000 0.987 45 D CA 1.592 55.591 54.000 -0.001 0.000 0.829 45 D CB -0.473 40.298 40.800 -0.048 0.000 0.961 45 D HN 0.430 nan 8.370 nan 0.000 0.460 46 A N 0.795 123.640 122.820 0.043 0.000 1.898 46 A HA 0.030 4.350 4.320 0.000 0.000 0.216 46 A C 2.377 179.998 177.584 0.061 0.000 1.181 46 A CA 1.933 53.997 52.037 0.046 0.000 0.620 46 A CB -1.037 17.980 19.000 0.029 0.000 0.819 46 A HN 0.291 nan 8.150 nan 0.000 0.442 47 G N -1.530 107.316 108.800 0.077 0.000 2.446 47 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 47 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 47 G C 1.582 176.554 174.900 0.119 0.000 1.168 47 G CA 1.373 46.529 45.100 0.093 0.000 0.771 47 G HN 0.588 nan 8.290 nan 0.000 0.551 48 Y N 1.791 122.110 120.300 0.032 0.000 2.220 48 Y HA 0.097 4.647 4.550 0.000 0.000 0.291 48 Y C 2.760 178.683 175.900 0.040 0.000 1.129 48 Y CA 1.389 59.515 58.100 0.044 0.000 1.161 48 Y CB -0.439 38.043 38.460 0.037 0.000 0.997 48 Y HN 0.118 nan 8.280 nan 0.000 0.522 49 G N -0.358 108.479 108.800 0.062 0.000 2.432 49 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 49 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 49 G C 1.403 176.263 174.900 -0.067 0.000 1.135 49 G CA 0.621 45.711 45.100 -0.017 0.000 0.767 49 G HN 0.533 nan 8.290 nan 0.000 0.550 50 A N 0.763 123.559 122.820 -0.039 0.000 2.415 50 A HA 0.304 4.624 4.320 0.000 0.000 0.248 50 A C 2.127 179.685 177.584 -0.043 0.000 1.299 50 A CA 0.553 52.569 52.037 -0.035 0.000 0.899 50 A CB -0.271 18.723 19.000 -0.010 0.000 0.997 50 A HN 0.469 nan 8.150 nan 0.000 0.506 51 R N 0.054 120.501 120.500 -0.089 0.000 2.105 51 R HA -0.150 4.190 4.340 0.000 0.000 0.239 51 R C 1.046 177.342 176.300 -0.007 0.000 1.135 51 R CA 1.705 57.768 56.100 -0.061 0.000 0.967 51 R CB -0.335 29.870 30.300 -0.158 0.000 0.861 51 R HN 0.463 nan 8.270 nan 0.000 0.442 52 E N 1.139 121.325 120.200 -0.022 0.000 2.033 52 E HA -0.111 4.239 4.350 0.000 0.000 0.189 52 E C 1.921 178.497 176.600 -0.040 0.000 0.979 52 E CA 0.717 57.125 56.400 0.014 0.000 0.802 52 E CB -0.149 29.544 29.700 -0.013 0.000 0.763 52 E HN 0.360 nan 8.360 nan 0.000 0.449 53 K N 1.284 121.648 120.400 -0.060 0.000 2.032 53 K HA -0.142 4.178 4.320 0.000 0.000 0.209 53 K C 2.312 178.885 176.600 -0.044 0.000 1.048 53 K CA 1.038 57.282 56.287 -0.071 0.000 0.927 53 K CB -0.175 32.291 32.500 -0.057 0.000 0.712 53 K HN 0.055 nan 8.250 nan 0.000 0.441 54 L N 0.393 121.606 121.223 -0.017 0.000 2.093 54 L HA -0.114 4.226 4.340 0.000 0.000 0.208 54 L C 2.693 179.581 176.870 0.029 0.000 1.085 54 L CA 1.045 55.886 54.840 0.002 0.000 0.755 54 L CB -0.539 41.525 42.059 0.010 0.000 0.904 54 L HN 0.245 nan 8.230 nan 0.000 0.435 55 A N 0.344 123.197 122.820 0.056 0.000 1.902 55 A HA -0.203 4.117 4.320 0.000 0.000 0.217 55 A C 2.368 180.036 177.584 0.139 0.000 1.181 55 A CA 1.622 53.729 52.037 0.117 0.000 0.623 55 A CB -0.305 18.803 19.000 0.180 0.000 0.818 55 A HN 0.293 nan 8.150 nan 0.000 0.443 56 K N -0.943 119.484 120.400 0.044 0.000 2.057 56 K HA -0.038 4.282 4.320 0.000 0.000 0.206 56 K C 2.127 178.733 176.600 0.009 0.000 1.050 56 K CA 1.588 57.848 56.287 -0.044 0.000 0.935 56 K CB -0.280 32.044 32.500 -0.294 0.000 0.715 56 K HN 0.479 nan 8.250 nan 0.000 0.439 57 M N 0.237 119.827 119.600 -0.017 0.000 2.106 57 M HA -0.219 4.261 4.480 0.000 0.000 0.259 57 M C 2.381 178.675 176.300 -0.009 0.000 1.068 57 M CA 1.793 57.080 55.300 -0.022 0.000 1.100 57 M CB -0.347 32.236 32.600 -0.027 0.000 1.351 57 M HN 0.241 nan 8.290 nan 0.000 0.404 58 A N -0.903 121.932 122.820 0.025 0.000 1.872 58 A HA -0.210 4.110 4.320 0.000 0.000 0.214 58 A C 1.798 179.395 177.584 0.021 0.000 1.187 58 A CA 1.979 54.026 52.037 0.016 0.000 0.614 58 A CB -1.031 17.997 19.000 0.048 0.000 0.826 58 A HN 0.599 nan 8.150 nan 0.000 0.442 59 H N 0.096 119.169 119.070 0.006 0.000 2.352 59 H HA -0.099 4.457 4.556 0.000 0.000 0.299 59 H C 1.870 177.185 175.328 -0.021 0.000 1.097 59 H CA 2.189 58.252 56.048 0.025 0.000 1.311 59 H CB -0.108 29.722 29.762 0.113 0.000 1.377 59 H HN 0.601 nan 8.280 nan 0.000 0.504 60 E N -0.158 119.956 120.200 -0.144 0.000 2.072 60 E HA -0.159 4.191 4.350 0.000 0.000 0.190 60 E C 2.207 178.692 176.600 -0.191 0.000 0.982 60 E CA 1.016 57.296 56.400 -0.200 0.000 0.803 60 E CB 0.004 29.652 29.700 -0.085 0.000 0.755 60 E HN 0.648 nan 8.360 nan 0.000 0.453 61 E N 0.201 120.309 120.200 -0.154 0.000 2.072 61 E HA -0.136 4.214 4.350 0.000 0.000 0.190 61 E C 2.101 178.556 176.600 -0.242 0.000 0.982 61 E CA 1.665 57.971 56.400 -0.157 0.000 0.803 61 E CB 0.167 29.800 29.700 -0.113 0.000 0.755 61 E HN 0.278 nan 8.360 nan 0.000 0.453 62 T N -3.317 111.032 114.554 -0.343 0.000 3.014 62 T HA 0.130 4.480 4.350 0.000 0.000 0.263 62 T C 1.594 175.888 174.700 -0.676 0.000 1.078 62 T CA 0.762 62.469 62.100 -0.654 0.000 1.135 62 T CB 0.118 68.423 68.868 -0.938 0.000 0.895 62 T HN 0.314 nan 8.240 nan 0.000 0.480 63 G N 1.273 109.826 108.800 -0.413 0.000 2.166 63 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 63 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 63 G C -0.190 174.686 174.900 -0.039 0.000 0.986 63 G CA 0.131 45.066 45.100 -0.276 0.000 0.683 63 G HN 0.519 nan 8.290 nan 0.000 0.527 64 F N 0.732 120.620 119.950 -0.105 0.000 2.399 64 F HA 0.675 5.202 4.527 0.000 0.000 0.334 64 F C 1.207 177.065 175.800 0.097 0.000 1.097 64 F CA -0.521 57.460 58.000 -0.031 0.000 1.076 64 F CB 0.995 39.976 39.000 -0.032 0.000 1.162 64 F HN 0.939 nan 8.300 nan 0.000 0.495 65 G N 2.657 111.619 108.800 0.270 0.000 2.553 65 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 65 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 65 G C -1.135 173.840 174.900 0.126 0.000 1.277 65 G CA -0.535 44.655 45.100 0.150 0.000 0.910 65 G HN 0.663 nan 8.290 nan 0.000 0.576 66 I N 1.335 121.851 120.570 -0.091 0.000 2.500 66 I HA 0.255 4.425 4.170 0.000 0.000 0.286 66 I C 1.435 177.338 176.117 -0.356 0.000 1.063 66 I CA -0.769 60.344 61.300 -0.312 0.000 1.062 66 I CB 1.521 39.324 38.000 -0.329 0.000 1.223 66 I HN 0.925 nan 8.210 nan 0.000 0.435 67 W N 5.342 126.338 121.300 -0.506 0.000 2.363 67 W HA -0.171 4.489 4.660 0.000 0.000 0.296 67 W C 0.892 177.293 176.519 -0.196 0.000 1.212 67 W CA 0.898 58.060 57.345 -0.306 0.000 1.260 67 W CB -0.612 28.678 29.460 -0.283 0.000 1.131 67 W HN 0.573 nan 8.180 nan 0.000 0.530 68 Q N 1.085 120.291 119.800 -0.989 0.000 2.226 68 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 68 Q C 1.647 177.397 176.000 -0.417 0.000 0.975 68 Q CA 2.225 57.509 55.803 -0.866 0.000 0.866 68 Q CB -0.460 27.673 28.738 -1.008 0.000 0.915 68 Q HN 0.219 nan 8.270 nan 0.000 0.440 69 D N -0.008 120.116 120.400 -0.460 0.000 2.183 69 D HA -0.041 4.600 4.640 0.000 0.000 0.205 69 D C 1.320 177.387 176.300 -0.389 0.000 0.962 69 D CA 0.733 54.369 54.000 -0.607 0.000 0.849 69 D CB 0.043 40.216 40.800 -1.044 0.000 0.978 69 D HN 0.179 nan 8.370 nan 0.000 0.488 70 K N 0.517 120.791 120.400 -0.209 0.000 2.209 70 K HA -0.060 4.260 4.320 0.000 0.000 0.204 70 K C 2.007 178.642 176.600 0.059 0.000 1.048 70 K CA 0.455 56.730 56.287 -0.020 0.000 0.940 70 K CB 0.101 32.633 32.500 0.053 0.000 0.729 70 K HN 0.040 nan 8.250 nan 0.000 0.451 71 V N 1.672 121.618 119.914 0.054 0.000 2.307 71 V HA -0.232 3.888 4.120 0.000 0.000 0.245 71 V C 2.124 178.281 176.094 0.105 0.000 1.045 71 V CA 1.620 63.973 62.300 0.089 0.000 1.024 71 V CB -0.405 31.475 31.823 0.096 0.000 0.651 71 V HN 0.242 nan 8.190 nan 0.000 0.449 72 I N -0.376 120.267 120.570 0.122 0.000 2.394 72 I HA -0.222 3.948 4.170 0.000 0.000 0.251 72 I C 2.451 178.709 176.117 0.236 0.000 1.136 72 I CA 1.481 62.900 61.300 0.197 0.000 1.425 72 I CB -0.447 37.730 38.000 0.296 0.000 1.079 72 I HN 0.220 nan 8.210 nan 0.000 0.425 73 K N 0.677 121.235 120.400 0.265 0.000 2.097 73 K HA -0.137 4.184 4.320 0.000 0.000 0.206 73 K C 1.932 178.679 176.600 0.245 0.000 1.049 73 K CA 1.319 57.759 56.287 0.255 0.000 0.933 73 K CB -0.162 32.472 32.500 0.223 0.000 0.717 73 K HN 0.266 nan 8.250 nan 0.000 0.442 74 N N 0.365 119.176 118.700 0.185 0.000 2.142 74 N HA -0.114 4.627 4.740 0.000 0.000 0.186 74 N C 1.831 177.462 175.510 0.202 0.000 1.023 74 N CA 0.989 54.138 53.050 0.165 0.000 0.852 74 N CB -0.357 38.194 38.487 0.106 0.000 0.998 74 N HN -0.068 nan 8.380 nan 0.000 0.424 75 V N 1.274 121.318 119.914 0.216 0.000 2.332 75 V HA -0.231 3.889 4.120 0.000 0.000 0.248 75 V C 2.037 178.273 176.094 0.237 0.000 1.055 75 V CA 1.486 63.974 62.300 0.314 0.000 1.038 75 V CB -0.694 31.307 31.823 0.297 0.000 0.651 75 V HN 0.185 nan 8.190 nan 0.000 0.450 76 F N 1.543 121.476 119.950 -0.029 0.000 2.084 76 F HA -0.058 4.469 4.527 0.000 0.000 0.296 76 F C 2.329 178.171 175.800 0.071 0.000 1.111 76 F CA 1.474 59.369 58.000 -0.175 0.000 1.224 76 F CB -0.621 38.240 39.000 -0.232 0.000 0.991 76 F HN 0.054 nan 8.300 nan 0.000 0.471 77 A N -0.146 122.749 122.820 0.124 0.000 1.978 77 A HA -0.175 4.146 4.320 0.000 0.000 0.220 77 A C 2.237 179.888 177.584 0.111 0.000 1.170 77 A CA 2.279 54.379 52.037 0.106 0.000 0.636 77 A CB -1.252 17.887 19.000 0.230 0.000 0.810 77 A HN 0.584 nan 8.150 nan 0.000 0.448 78 S N -0.853 114.937 115.700 0.150 0.000 2.289 78 S HA 0.048 4.519 4.470 0.000 0.000 0.193 78 S C 1.799 176.502 174.600 0.172 0.000 1.002 78 S CA 1.018 59.324 58.200 0.177 0.000 0.951 78 S CB -0.461 62.881 63.200 0.236 0.000 0.920 78 S HN 0.202 nan 8.310 nan 0.000 0.502 79 K N 1.035 121.548 120.400 0.188 0.000 2.057 79 K HA 0.082 4.402 4.320 0.000 0.000 0.207 79 K C 2.173 178.891 176.600 0.196 0.000 1.049 79 K CA 1.662 58.044 56.287 0.158 0.000 0.931 79 K CB -0.806 31.713 32.500 0.031 0.000 0.714 79 K HN 0.657 nan 8.250 nan 0.000 0.440 80 H N -1.023 118.028 119.070 -0.032 0.000 2.357 80 H HA -0.051 4.505 4.556 0.000 0.000 0.301 80 H C 1.910 177.159 175.328 -0.131 0.000 1.082 80 H CA 1.375 57.355 56.048 -0.113 0.000 1.342 80 H CB 0.211 29.831 29.762 -0.236 0.000 1.389 80 H HN -0.077 nan 8.280 nan 0.000 0.511 81 V N 0.865 120.747 119.914 -0.054 0.000 2.358 81 V HA -0.287 3.834 4.120 0.000 0.000 0.246 81 V C 2.222 178.410 176.094 0.157 0.000 1.047 81 V CA 1.763 64.101 62.300 0.063 0.000 1.035 81 V CB -0.798 31.089 31.823 0.106 0.000 0.658 81 V HN 0.376 nan 8.190 nan 0.000 0.452 82 Y N 2.152 122.479 120.300 0.046 0.000 2.097 82 Y HA -0.274 4.276 4.550 0.000 0.000 0.282 82 Y C 2.527 178.434 175.900 0.012 0.000 1.152 82 Y CA 2.094 60.209 58.100 0.025 0.000 1.136 82 Y CB -0.494 37.970 38.460 0.007 0.000 0.975 82 Y HN 0.289 nan 8.280 nan 0.000 0.498 83 N N -0.706 117.947 118.700 -0.078 0.000 2.205 83 N HA -0.236 4.504 4.740 0.000 0.000 0.186 83 N C 1.740 177.180 175.510 -0.117 0.000 1.015 83 N CA 1.638 54.595 53.050 -0.155 0.000 0.862 83 N CB -0.929 37.520 38.487 -0.064 0.000 0.986 83 N HN 0.585 nan 8.380 nan 0.000 0.429 84 Y N 2.055 122.273 120.300 -0.137 0.000 2.163 84 Y HA -0.047 4.504 4.550 0.000 0.000 0.288 84 Y C 2.126 177.960 175.900 -0.110 0.000 1.136 84 Y CA 1.304 59.349 58.100 -0.092 0.000 1.147 84 Y CB -0.416 38.021 38.460 -0.038 0.000 0.987 84 Y HN 0.093 nan 8.280 nan 0.000 0.509 85 I N -0.460 119.892 120.570 -0.362 0.000 3.226 85 I HA -0.008 4.162 4.170 0.000 0.000 0.277 85 I C 1.984 177.875 176.117 -0.376 0.000 1.243 85 I CA 0.844 61.870 61.300 -0.456 0.000 1.459 85 I CB -0.521 37.368 38.000 -0.185 0.000 1.093 85 I HN 0.167 nan 8.210 nan 0.000 0.453 86 K N 0.947 121.052 120.400 -0.492 0.000 2.152 86 K HA -0.153 4.167 4.320 0.000 0.000 0.206 86 K C 0.424 176.859 176.600 -0.274 0.000 1.048 86 K CA 2.030 58.003 56.287 -0.524 0.000 0.933 86 K CB -0.372 31.577 32.500 -0.918 0.000 0.721 86 K HN 0.303 nan 8.250 nan 0.000 0.447 87 D N 0.048 120.301 120.400 -0.244 0.000 2.431 87 D HA 0.204 4.845 4.640 0.000 0.000 0.213 87 D C -0.331 175.884 176.300 -0.141 0.000 1.130 87 D CA -0.027 53.878 54.000 -0.159 0.000 0.834 87 D CB 0.280 41.002 40.800 -0.130 0.000 0.985 87 D HN 0.153 nan 8.370 nan 0.000 0.504 88 M N 1.414 120.906 119.600 -0.179 0.000 2.219 88 M HA 0.135 4.615 4.480 0.000 0.000 0.353 88 M C 0.144 176.388 176.300 -0.093 0.000 1.304 88 M CA -0.070 55.144 55.300 -0.143 0.000 1.115 88 M CB 0.814 33.295 32.600 -0.199 0.000 1.664 88 M HN -0.304 nan 8.290 nan 0.000 0.459 89 K N 2.835 123.197 120.400 -0.064 0.000 2.316 89 K HA 0.219 4.540 4.320 0.000 0.000 0.289 89 K C 0.553 177.090 176.600 -0.105 0.000 1.070 89 K CA -0.092 56.149 56.287 -0.077 0.000 0.928 89 K CB 0.132 32.593 32.500 -0.065 0.000 1.039 89 K HN 0.797 nan 8.250 nan 0.000 0.480 90 T N -1.402 113.036 114.554 -0.193 0.000 3.144 90 T HA 0.284 4.634 4.350 0.000 0.000 0.290 90 T C 0.336 174.696 174.700 -0.567 0.000 0.966 90 T CA -0.317 61.540 62.100 -0.404 0.000 0.907 90 T CB 0.191 68.978 68.868 -0.135 0.000 1.152 90 T HN 0.357 nan 8.240 nan 0.000 0.532 91 I N 1.872 122.234 120.570 -0.348 0.000 2.534 91 I HA 0.612 4.783 4.170 0.000 0.000 0.288 91 I C 1.131 177.132 176.117 -0.193 0.000 1.077 91 I CA -0.049 61.098 61.300 -0.255 0.000 1.051 91 I CB 0.871 38.779 38.000 -0.152 0.000 1.234 91 I HN 0.501 nan 8.210 nan 0.000 0.425 92 G N 6.630 115.326 108.800 -0.173 0.000 2.552 92 G HA2 -0.296 3.664 3.960 0.000 0.000 0.265 92 G HA3 -0.296 3.664 3.960 0.000 0.000 0.265 92 G C 0.032 174.869 174.900 -0.105 0.000 1.234 92 G CA -0.097 44.936 45.100 -0.112 0.000 0.944 92 G HN 0.572 nan 8.290 nan 0.000 0.568 93 M N 1.298 120.856 119.600 -0.070 0.000 2.356 93 M HA 0.428 4.908 4.480 0.000 0.000 0.348 93 M C 1.211 177.478 176.300 -0.055 0.000 1.595 93 M CA 0.578 55.848 55.300 -0.051 0.000 1.095 93 M CB 0.014 32.593 32.600 -0.035 0.000 1.963 93 M HN 0.455 nan 8.290 nan 0.000 0.459 94 L N 2.912 124.109 121.223 -0.043 0.000 2.349 94 L HA 0.266 4.606 4.340 0.000 0.000 0.200 94 L C 0.565 177.430 176.870 -0.008 0.000 1.064 94 L CA 0.433 55.255 54.840 -0.030 0.000 0.821 94 L CB -0.014 42.038 42.059 -0.010 0.000 1.027 94 L HN 0.541 nan 8.230 nan 0.000 0.476 95 K N 0.412 120.812 120.400 0.000 0.000 2.498 95 K HA 0.391 4.711 4.320 0.000 0.000 0.254 95 K C -1.182 175.420 176.600 0.003 0.000 0.933 95 K CA -0.398 55.892 56.287 0.005 0.000 0.806 95 K CB 2.476 34.986 32.500 0.016 0.000 1.301 95 K HN -0.067 nan 8.250 nan 0.000 0.432 96 E N 2.024 122.225 120.200 0.001 0.000 2.518 96 E HA 0.060 4.410 4.350 0.000 0.000 0.240 96 E C -1.484 175.117 176.600 0.003 0.000 0.996 96 E CA -0.504 55.896 56.400 0.001 0.000 0.768 96 E CB 1.269 30.967 29.700 -0.002 0.000 1.329 96 E HN 0.336 nan 8.360 nan 0.000 0.408 97 D N 2.143 122.546 120.400 0.005 0.000 2.344 97 D HA 0.056 4.696 4.640 0.000 0.000 0.253 97 D C -0.040 176.262 176.300 0.004 0.000 1.255 97 D CA 0.133 54.137 54.000 0.005 0.000 0.894 97 D CB 0.469 41.273 40.800 0.007 0.000 1.067 97 D HN 0.323 nan 8.370 nan 0.000 0.492 98 N N 2.443 121.145 118.700 0.003 0.000 2.322 98 N HA 0.001 4.741 4.740 0.000 0.000 0.194 98 N C 0.788 176.299 175.510 0.002 0.000 1.126 98 N CA 0.033 53.084 53.050 0.002 0.000 0.845 98 N CB 0.706 39.193 38.487 0.001 0.000 0.976 98 N HN 0.404 nan 8.380 nan 0.000 0.475 99 E N 0.005 120.206 120.200 0.003 0.000 2.332 99 E HA 0.120 4.470 4.350 0.000 0.000 0.202 99 E C 0.995 177.598 176.600 0.004 0.000 0.877 99 E CA 0.504 56.906 56.400 0.003 0.000 0.979 99 E CB 0.303 30.005 29.700 0.003 0.000 0.969 99 E HN 0.212 nan 8.360 nan 0.000 0.495 100 K N 0.868 121.270 120.400 0.004 0.000 2.361 100 K HA 0.092 4.412 4.320 0.000 0.000 0.196 100 K C 0.008 176.611 176.600 0.005 0.000 1.039 100 K CA 0.110 56.400 56.287 0.005 0.000 1.001 100 K CB 0.398 32.902 32.500 0.006 0.000 0.795 100 K HN -0.093 nan 8.250 nan 0.000 0.495 101 K N 0.614 121.016 120.400 0.004 0.000 3.150 101 K HA -0.144 4.176 4.320 0.000 0.000 0.267 101 K C -1.241 175.362 176.600 0.005 0.000 1.028 101 K CA 0.298 56.587 56.287 0.004 0.000 0.753 101 K CB -1.856 30.645 32.500 0.003 0.000 1.288 101 K HN -0.024 nan 8.250 nan 0.000 0.473 102 V N 1.679 121.597 119.914 0.006 0.000 2.531 102 V HA 0.427 4.547 4.120 0.000 0.000 0.301 102 V C 0.253 176.352 176.094 0.008 0.000 1.034 102 V CA -0.644 61.660 62.300 0.008 0.000 0.865 102 V CB 1.808 33.637 31.823 0.010 0.000 0.995 102 V HN 0.216 nan 8.190 nan 0.000 0.424 103 M N 4.012 123.617 119.600 0.008 0.000 2.423 103 M HA 0.607 5.087 4.480 0.000 0.000 0.335 103 M C -0.528 175.779 176.300 0.011 0.000 1.177 103 M CA -0.468 54.836 55.300 0.007 0.000 1.038 103 M CB 1.889 34.490 32.600 0.002 0.000 1.641 103 M HN 0.547 nan 8.290 nan 0.000 0.455 104 E N 1.749 121.957 120.200 0.013 0.000 2.199 104 E HA 0.595 4.945 4.350 0.000 0.000 0.265 104 E C -1.452 175.155 176.600 0.012 0.000 0.882 104 E CA -0.745 55.670 56.400 0.024 0.000 0.759 104 E CB 2.969 32.693 29.700 0.040 0.000 1.148 104 E HN 0.330 nan 8.360 nan 0.000 0.412 105 V N 1.625 121.546 119.914 0.013 0.000 2.604 105 V HA 0.508 4.628 4.120 0.000 0.000 0.305 105 V C -0.160 175.925 176.094 -0.014 0.000 1.043 105 V CA -0.894 61.395 62.300 -0.018 0.000 0.888 105 V CB 1.810 33.622 31.823 -0.019 0.000 0.995 105 V HN 0.824 nan 8.190 nan 0.000 0.429 106 A N 4.241 126.989 122.820 -0.119 0.000 2.409 106 A HA 0.653 4.973 4.320 0.000 0.000 0.262 106 A C -0.410 177.116 177.584 -0.097 0.000 1.113 106 A CA -0.196 51.708 52.037 -0.222 0.000 0.790 106 A CB 0.399 18.891 19.000 -0.847 0.000 1.046 106 A HN 0.766 nan 8.150 nan 0.000 0.496 107 V N 5.638 125.590 119.914 0.064 0.000 2.378 107 V HA 0.314 4.434 4.120 0.000 0.000 0.288 107 V C -2.368 173.794 176.094 0.113 0.000 1.016 107 V CA -1.710 60.624 62.300 0.058 0.000 0.840 107 V CB 1.413 33.273 31.823 0.063 0.000 0.994 107 V HN 0.764 nan 8.190 nan 0.000 0.431 108 P HA 0.121 nan 4.420 nan 0.000 0.269 108 P C 0.651 177.991 177.300 0.068 0.000 1.209 108 P CA -0.252 62.896 63.100 0.080 0.000 0.776 108 P CB 0.753 32.468 31.700 0.024 0.000 0.876 109 L N 1.490 122.753 121.223 0.065 0.000 2.093 109 L HA 0.067 4.407 4.340 0.000 0.000 0.208 109 L C 1.675 178.553 176.870 0.013 0.000 1.085 109 L CA 2.463 57.323 54.840 0.035 0.000 0.755 109 L CB -1.655 40.416 42.059 0.020 0.000 0.904 109 L HN 0.819 nan 8.230 nan 0.000 0.435 110 G N -1.987 106.815 108.800 0.002 0.000 2.254 110 G HA2 -0.140 3.820 3.960 0.000 0.000 0.193 110 G HA3 -0.140 3.820 3.960 0.000 0.000 0.193 110 G C -0.900 173.981 174.900 -0.032 0.000 1.233 110 G CA -0.353 44.739 45.100 -0.012 0.000 1.290 110 G HN -0.095 nan 8.290 nan 0.000 0.517 111 V N 1.600 121.488 119.914 -0.044 0.000 2.432 111 V HA 0.523 4.643 4.120 0.000 0.000 0.271 111 V C 0.693 176.740 176.094 -0.079 0.000 1.046 111 V CA -0.489 61.768 62.300 -0.072 0.000 0.945 111 V CB 1.103 32.874 31.823 -0.087 0.000 0.992 111 V HN 0.690 nan 8.190 nan 0.000 0.471 112 V N 4.600 124.450 119.914 -0.108 0.000 2.465 112 V HA 0.563 4.683 4.120 0.000 0.000 0.279 112 V C 0.659 176.658 176.094 -0.159 0.000 1.045 112 V CA -0.369 61.860 62.300 -0.118 0.000 0.938 112 V CB 1.503 33.251 31.823 -0.126 0.000 0.986 112 V HN 0.978 nan 8.190 nan 0.000 0.467 113 A N 4.158 126.910 122.820 -0.114 0.000 2.294 113 A HA 0.680 5.000 4.320 0.000 0.000 0.316 113 A C 0.560 178.102 177.584 -0.070 0.000 1.359 113 A CA -0.082 51.893 52.037 -0.104 0.000 0.956 113 A CB 0.224 19.190 19.000 -0.057 0.000 1.155 113 A HN 1.015 nan 8.150 nan 0.000 0.544 114 G N 2.614 111.356 108.800 -0.098 0.000 2.329 114 G HA2 0.523 4.483 3.960 0.000 0.000 0.309 114 G HA3 0.523 4.483 3.960 0.000 0.000 0.309 114 G C -0.283 174.761 174.900 0.240 0.000 1.110 114 G CA -0.513 44.641 45.100 0.090 0.000 0.923 114 G HN 0.707 nan 8.290 nan 0.000 0.430 115 L N 3.574 124.908 121.223 0.183 0.000 2.290 115 L HA 0.386 4.726 4.340 0.000 0.000 0.284 115 L C -0.200 176.794 176.870 0.206 0.000 1.078 115 L CA -0.836 54.110 54.840 0.176 0.000 0.815 115 L CB 1.163 43.296 42.059 0.123 0.000 1.162 115 L HN 0.213 nan 8.230 nan 0.000 0.435 116 I N 5.180 125.868 120.570 0.197 0.000 2.339 116 I HA 0.359 4.530 4.170 0.000 0.000 0.290 116 I C -1.965 174.253 176.117 0.169 0.000 0.994 116 I CA -2.377 59.019 61.300 0.160 0.000 1.191 116 I CB 1.301 39.348 38.000 0.078 0.000 1.343 116 I HN 0.341 nan 8.210 nan 0.000 0.458 117 P HA 0.137 nan 4.420 nan 0.000 0.274 117 P C 0.676 178.044 177.300 0.114 0.000 1.231 117 P CA -0.247 62.949 63.100 0.160 0.000 0.790 117 P CB 0.888 32.670 31.700 0.137 0.000 0.951 118 S N 0.179 115.895 115.700 0.026 0.000 2.515 118 S HA -0.108 4.363 4.470 0.000 0.000 0.231 118 S C 1.504 176.218 174.600 0.190 0.000 0.987 118 S CA 1.419 59.593 58.200 -0.044 0.000 0.936 118 S CB -1.531 61.404 63.200 -0.441 0.000 0.766 118 S HN 0.624 nan 8.310 nan 0.000 0.528 119 T N 0.121 114.803 114.554 0.213 0.000 2.851 119 T HA 0.105 4.455 4.350 0.000 0.000 0.262 119 T C 0.802 175.602 174.700 0.166 0.000 1.043 119 T CA 0.541 62.774 62.100 0.220 0.000 1.140 119 T CB -0.381 68.520 68.868 0.055 0.000 0.872 119 T HN 0.433 nan 8.240 nan 0.000 0.446 120 N N 1.908 120.684 118.700 0.127 0.000 2.679 120 N HA 0.229 4.969 4.740 0.000 0.000 0.302 120 N C -2.320 173.250 175.510 0.100 0.000 1.941 120 N CA -1.130 51.988 53.050 0.113 0.000 0.875 120 N CB 1.823 40.375 38.487 0.108 0.000 1.278 120 N HN 0.345 nan 8.380 nan 0.000 0.490 121 P HA -0.106 nan 4.420 nan 0.000 0.214 121 P C 1.567 178.874 177.300 0.013 0.000 1.162 121 P CA 1.661 64.786 63.100 0.043 0.000 0.871 121 P CB -0.003 31.712 31.700 0.024 0.000 0.783 122 T N -2.052 112.516 114.554 0.023 0.000 2.904 122 T HA -0.073 4.277 4.350 0.000 0.000 0.267 122 T C 2.119 176.845 174.700 0.043 0.000 1.059 122 T CA 1.671 63.776 62.100 0.008 0.000 1.137 122 T CB -1.309 67.573 68.868 0.022 0.000 0.879 122 T HN 0.216 nan 8.240 nan 0.000 0.467 123 S N 1.182 116.937 115.700 0.091 0.000 2.383 123 S HA -0.098 4.372 4.470 0.000 0.000 0.227 123 S C 2.147 176.860 174.600 0.187 0.000 1.026 123 S CA 1.327 59.615 58.200 0.146 0.000 0.981 123 S CB -1.335 61.969 63.200 0.173 0.000 0.818 123 S HN 0.536 nan 8.310 nan 0.000 0.472 124 T N 2.189 116.841 114.554 0.165 0.000 2.857 124 T HA 0.070 4.420 4.350 0.000 0.000 0.266 124 T C 1.906 176.718 174.700 0.186 0.000 1.048 124 T CA 1.106 63.358 62.100 0.254 0.000 1.139 124 T CB -0.468 68.522 68.868 0.203 0.000 0.874 124 T HN 0.266 nan 8.240 nan 0.000 0.455 125 V N 1.638 121.523 119.914 -0.049 0.000 2.255 125 V HA -0.168 3.952 4.120 0.000 0.000 0.247 125 V C 2.362 178.423 176.094 -0.055 0.000 1.051 125 V CA 1.614 63.701 62.300 -0.355 0.000 1.018 125 V CB -0.615 30.910 31.823 -0.498 0.000 0.641 125 V HN 0.476 nan 8.190 nan 0.000 0.445 126 I N -0.809 119.792 120.570 0.051 0.000 2.179 126 I HA -0.288 3.882 4.170 0.000 0.000 0.242 126 I C 2.483 178.711 176.117 0.185 0.000 1.088 126 I CA 2.250 63.622 61.300 0.120 0.000 1.357 126 I CB -0.561 37.516 38.000 0.128 0.000 1.051 126 I HN 0.455 nan 8.210 nan 0.000 0.409 127 Y N 2.073 122.441 120.300 0.114 0.000 2.145 127 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 127 Y C 2.372 178.369 175.900 0.163 0.000 1.145 127 Y CA 1.551 59.727 58.100 0.127 0.000 1.148 127 Y CB -0.323 38.216 38.460 0.132 0.000 0.981 127 Y HN -0.057 nan 8.280 nan 0.000 0.507 128 K N -0.408 119.894 120.400 -0.163 0.000 2.148 128 K HA -0.094 4.226 4.320 0.000 0.000 0.204 128 K C 1.960 178.573 176.600 0.021 0.000 1.050 128 K CA 1.728 57.911 56.287 -0.174 0.000 0.942 128 K CB -0.202 32.428 32.500 0.216 0.000 0.724 128 K HN 0.352 nan 8.250 nan 0.000 0.446 129 T N 1.943 116.620 114.554 0.204 0.000 2.737 129 T HA -0.088 4.262 4.350 0.000 0.000 0.265 129 T C 1.877 176.622 174.700 0.074 0.000 1.038 129 T CA 0.934 63.143 62.100 0.181 0.000 1.144 129 T CB -0.179 68.836 68.868 0.245 0.000 0.866 129 T HN 0.091 nan 8.240 nan 0.000 0.434 130 L N 0.959 122.223 121.223 0.068 0.000 2.012 130 L HA -0.061 4.279 4.340 0.000 0.000 0.210 130 L C 2.574 179.468 176.870 0.041 0.000 1.073 130 L CA 1.461 56.346 54.840 0.075 0.000 0.748 130 L CB -0.609 41.522 42.059 0.120 0.000 0.891 130 L HN 0.399 nan 8.230 nan 0.000 0.431 131 I N -4.251 116.304 120.570 -0.024 0.000 2.500 131 I HA -0.103 4.068 4.170 0.000 0.000 0.252 131 I C 2.382 178.492 176.117 -0.011 0.000 1.142 131 I CA 1.023 62.310 61.300 -0.022 0.000 1.451 131 I CB -0.192 37.760 38.000 -0.081 0.000 1.093 131 I HN 0.020 nan 8.210 nan 0.000 0.430 132 S N 1.862 117.540 115.700 -0.036 0.000 2.357 132 S HA 0.057 4.527 4.470 0.000 0.000 0.221 132 S C 2.054 176.652 174.600 -0.004 0.000 1.031 132 S CA 1.081 59.265 58.200 -0.027 0.000 0.982 132 S CB -0.230 62.929 63.200 -0.069 0.000 0.853 132 S HN 0.358 nan 8.310 nan 0.000 0.458 133 I N 2.072 122.643 120.570 0.002 0.000 2.264 133 I HA -0.134 4.036 4.170 0.000 0.000 0.248 133 I C 2.387 178.513 176.117 0.016 0.000 1.111 133 I CA 1.356 62.662 61.300 0.010 0.000 1.382 133 I CB -1.072 36.941 38.000 0.023 0.000 1.060 133 I HN 0.236 nan 8.210 nan 0.000 0.418 134 K N 1.998 122.415 120.400 0.028 0.000 2.097 134 K HA -0.073 4.248 4.320 0.000 0.000 0.206 134 K C 1.815 178.428 176.600 0.023 0.000 1.049 134 K CA 1.727 58.030 56.287 0.026 0.000 0.933 134 K CB -0.274 32.245 32.500 0.033 0.000 0.717 134 K HN 0.240 nan 8.250 nan 0.000 0.442 135 A N -0.864 121.991 122.820 0.059 0.000 2.251 135 A HA 0.360 4.680 4.320 0.000 0.000 0.209 135 A C 1.187 178.791 177.584 0.033 0.000 1.187 135 A CA 0.525 52.624 52.037 0.104 0.000 0.823 135 A CB -0.404 18.748 19.000 0.254 0.000 0.846 135 A HN 0.536 nan 8.150 nan 0.000 0.486 136 G N -0.519 108.283 108.800 0.004 0.000 2.130 136 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 136 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 136 G C -0.281 174.615 174.900 -0.007 0.000 0.999 136 G CA 0.000 45.092 45.100 -0.014 0.000 0.686 136 G HN 0.480 nan 8.290 nan 0.000 0.515 137 N N 0.084 118.781 118.700 -0.005 0.000 2.472 137 N HA 0.591 5.332 4.740 0.000 0.000 0.289 137 N C -0.180 175.306 175.510 -0.040 0.000 1.156 137 N CA -0.258 52.780 53.050 -0.020 0.000 0.940 137 N CB 1.602 40.077 38.487 -0.020 0.000 1.200 137 N HN 0.117 nan 8.380 nan 0.000 0.511 138 S N 0.567 116.234 115.700 -0.056 0.000 2.616 138 S HA 0.525 4.995 4.470 0.000 0.000 0.277 138 S C -0.029 174.491 174.600 -0.133 0.000 1.234 138 S CA -0.564 57.589 58.200 -0.080 0.000 1.028 138 S CB 0.780 63.937 63.200 -0.072 0.000 0.988 138 S HN 0.451 nan 8.310 nan 0.000 0.522 139 I N 2.363 122.819 120.570 -0.191 0.000 2.499 139 I HA 0.487 4.657 4.170 0.000 0.000 0.288 139 I C -1.538 174.327 176.117 -0.419 0.000 1.048 139 I CA -0.578 60.505 61.300 -0.362 0.000 1.062 139 I CB 1.254 38.950 38.000 -0.507 0.000 1.238 139 I HN 0.308 nan 8.210 nan 0.000 0.426 140 V N 7.889 127.569 119.914 -0.390 0.000 2.417 140 V HA 0.432 4.553 4.120 0.000 0.000 0.291 140 V C -0.499 175.407 176.094 -0.313 0.000 1.024 140 V CA -0.432 61.704 62.300 -0.272 0.000 0.861 140 V CB 1.307 33.045 31.823 -0.142 0.000 0.985 140 V HN 0.435 nan 8.190 nan 0.000 0.436 141 F N 2.155 122.109 119.950 0.006 0.000 2.399 141 F HA 0.494 5.022 4.527 0.001 0.000 0.334 141 F C 0.837 176.650 175.800 0.021 0.000 1.097 141 F CA -0.248 57.763 58.000 0.019 0.000 1.076 141 F CB 1.841 40.859 39.000 0.030 0.000 1.162 141 F HN 0.401 nan 8.300 nan 0.000 0.495 142 S N 5.030 120.879 115.700 0.248 0.000 2.532 142 S HA 0.456 4.926 4.470 0.000 0.000 0.318 142 S C -2.698 171.990 174.600 0.146 0.000 1.083 142 S CA -1.694 56.594 58.200 0.148 0.000 1.131 142 S CB 0.199 63.458 63.200 0.098 0.000 0.973 142 S HN 0.249 nan 8.310 nan 0.000 0.468 143 P HA 0.176 nan 4.420 nan 0.000 0.284 143 P C -0.666 176.694 177.300 0.100 0.000 1.253 143 P CA -0.456 62.705 63.100 0.102 0.000 0.800 143 P CB 0.450 32.193 31.700 0.072 0.000 0.961 144 H N 4.805 123.902 119.070 0.045 0.000 2.886 144 H HA 0.051 4.608 4.556 0.001 0.000 0.329 144 H C -1.386 173.952 175.328 0.017 0.000 1.044 144 H CA -1.114 54.959 56.048 0.040 0.000 1.456 144 H CB 0.509 30.303 29.762 0.053 0.000 1.464 144 H HN 0.206 nan 8.280 nan 0.000 0.573 145 P HA -0.176 nan 4.420 nan 0.000 0.218 145 P C 0.380 177.755 177.300 0.124 0.000 1.152 145 P CA 1.927 65.049 63.100 0.037 0.000 0.857 145 P CB 0.190 31.864 31.700 -0.044 0.000 0.787 146 N N -1.635 117.238 118.700 0.288 0.000 2.398 146 N HA 0.165 4.905 4.740 0.000 0.000 0.188 146 N C 0.971 176.452 175.510 -0.047 0.000 1.122 146 N CA 0.259 53.352 53.050 0.072 0.000 0.866 146 N CB 0.117 38.606 38.487 0.003 0.000 0.970 146 N HN 0.097 nan 8.380 nan 0.000 0.462 147 A N 0.134 122.965 122.820 0.018 0.000 2.571 147 A HA 0.197 4.517 4.320 0.000 0.000 0.274 147 A C 1.451 179.035 177.584 0.000 0.000 1.196 147 A CA -0.348 51.671 52.037 -0.030 0.000 0.957 147 A CB 0.045 19.026 19.000 -0.032 0.000 1.150 147 A HN 0.150 nan 8.150 nan 0.000 0.539 148 L N 0.499 121.733 121.223 0.018 0.000 2.013 148 L HA -0.185 4.155 4.340 0.000 0.000 0.212 148 L C 2.101 178.971 176.870 0.000 0.000 1.073 148 L CA 2.410 57.260 54.840 0.017 0.000 0.753 148 L CB -0.331 41.738 42.059 0.017 0.000 0.890 148 L HN 0.399 nan 8.230 nan 0.000 0.432 149 K N -0.904 119.489 120.400 -0.011 0.000 2.097 149 K HA -0.032 4.288 4.320 0.000 0.000 0.205 149 K C 2.093 178.681 176.600 -0.019 0.000 1.050 149 K CA 1.111 57.389 56.287 -0.015 0.000 0.938 149 K CB -0.374 32.113 32.500 -0.022 0.000 0.718 149 K HN 0.478 nan 8.250 nan 0.000 0.442 150 A N 1.528 124.334 122.820 -0.025 0.000 1.877 150 A HA -0.157 4.163 4.320 0.000 0.000 0.216 150 A C 2.136 179.703 177.584 -0.028 0.000 1.186 150 A CA 1.380 53.402 52.037 -0.024 0.000 0.620 150 A CB -0.588 18.398 19.000 -0.023 0.000 0.822 150 A HN 0.166 nan 8.150 nan 0.000 0.443 151 I N -0.487 120.063 120.570 -0.032 0.000 2.252 151 I HA -0.218 3.952 4.170 0.000 0.000 0.245 151 I C 2.382 178.470 176.117 -0.049 0.000 1.102 151 I CA 0.892 62.155 61.300 -0.061 0.000 1.385 151 I CB -0.281 37.686 38.000 -0.056 0.000 1.064 151 I HN 0.276 nan 8.210 nan 0.000 0.414 152 L N 0.313 121.526 121.223 -0.016 0.000 2.046 152 L HA -0.229 4.111 4.340 0.000 0.000 0.208 152 L C 2.602 179.472 176.870 -0.001 0.000 1.077 152 L CA 1.393 56.234 54.840 0.001 0.000 0.747 152 L CB -0.436 41.628 42.059 0.008 0.000 0.896 152 L HN 0.251 nan 8.230 nan 0.000 0.432 153 E N -0.240 119.954 120.200 -0.009 0.000 2.107 153 E HA -0.150 4.200 4.350 0.000 0.000 0.191 153 E C 1.946 178.541 176.600 -0.009 0.000 0.982 153 E CA 1.622 58.017 56.400 -0.008 0.000 0.809 153 E CB -0.043 29.649 29.700 -0.013 0.000 0.756 153 E HN 0.299 nan 8.360 nan 0.000 0.459 154 T N -0.091 114.450 114.554 -0.021 0.000 2.652 154 T HA -0.149 4.201 4.350 0.000 0.000 0.267 154 T C 1.900 176.591 174.700 -0.014 0.000 1.039 154 T CA 1.601 63.685 62.100 -0.025 0.000 1.153 154 T CB -0.475 68.359 68.868 -0.056 0.000 0.863 154 T HN 0.022 nan 8.240 nan 0.000 0.428 155 V N 1.508 121.411 119.914 -0.018 0.000 2.332 155 V HA -0.192 3.928 4.120 0.000 0.000 0.248 155 V C 2.658 178.781 176.094 0.049 0.000 1.055 155 V CA 1.769 64.094 62.300 0.041 0.000 1.038 155 V CB -0.662 31.210 31.823 0.082 0.000 0.651 155 V HN 0.371 nan 8.190 nan 0.000 0.450 156 R N -0.120 120.398 120.500 0.030 0.000 2.080 156 R HA -0.164 4.176 4.340 0.000 0.000 0.236 156 R C 2.311 178.625 176.300 0.023 0.000 1.137 156 R CA 2.105 58.221 56.100 0.025 0.000 0.943 156 R CB -0.355 29.954 30.300 0.015 0.000 0.846 156 R HN 0.463 nan 8.270 nan 0.000 0.431 157 I N 1.361 121.941 120.570 0.018 0.000 2.142 157 I HA -0.308 3.862 4.170 0.000 0.000 0.240 157 I C 2.464 178.596 176.117 0.026 0.000 1.078 157 I CA 1.502 62.812 61.300 0.017 0.000 1.343 157 I CB -0.318 37.690 38.000 0.012 0.000 1.046 157 I HN 0.347 nan 8.210 nan 0.000 0.405 158 I N -1.081 119.510 120.570 0.035 0.000 2.353 158 I HA -0.167 4.003 4.170 0.000 0.000 0.248 158 I C 2.689 178.835 176.117 0.048 0.000 1.119 158 I CA 1.669 62.996 61.300 0.045 0.000 1.417 158 I CB -0.678 37.358 38.000 0.059 0.000 1.078 158 I HN 0.232 nan 8.210 nan 0.000 0.421 159 S N 1.049 116.782 115.700 0.054 0.000 2.402 159 S HA -0.161 4.310 4.470 0.000 0.000 0.229 159 S C 1.804 176.423 174.600 0.032 0.000 1.021 159 S CA 1.175 59.405 58.200 0.049 0.000 0.974 159 S CB -0.585 62.649 63.200 0.057 0.000 0.800 159 S HN 0.622 nan 8.310 nan 0.000 0.484 160 E N 1.499 121.715 120.200 0.027 0.000 2.077 160 E HA -0.023 4.328 4.350 0.000 0.000 0.193 160 E C 2.419 179.028 176.600 0.015 0.000 0.989 160 E CA 1.038 57.449 56.400 0.018 0.000 0.800 160 E CB -0.377 29.332 29.700 0.015 0.000 0.746 160 E HN 0.738 nan 8.360 nan 0.000 0.452 161 A N 1.271 124.101 122.820 0.017 0.000 1.930 161 A HA -0.033 4.287 4.320 0.000 0.000 0.217 161 A C 2.328 179.918 177.584 0.011 0.000 1.175 161 A CA 1.437 53.481 52.037 0.012 0.000 0.627 161 A CB -0.434 18.574 19.000 0.012 0.000 0.815 161 A HN 0.285 nan 8.150 nan 0.000 0.443 162 A N 0.026 122.856 122.820 0.017 0.000 1.873 162 A HA -0.161 4.159 4.320 0.000 0.000 0.215 162 A C 1.897 179.488 177.584 0.012 0.000 1.186 162 A CA 1.674 53.721 52.037 0.017 0.000 0.616 162 A CB -0.567 18.449 19.000 0.026 0.000 0.823 162 A HN 0.588 nan 8.150 nan 0.000 0.442 163 E N -0.313 119.895 120.200 0.013 0.000 2.110 163 E HA -0.172 4.178 4.350 0.000 0.000 0.193 163 E C 2.023 178.626 176.600 0.006 0.000 0.988 163 E CA 1.036 57.441 56.400 0.009 0.000 0.804 163 E CB -0.059 29.647 29.700 0.010 0.000 0.745 163 E HN 0.343 nan 8.360 nan 0.000 0.458 164 K N 0.221 120.624 120.400 0.006 0.000 2.103 164 K HA -0.104 4.217 4.320 0.000 0.000 0.207 164 K C 1.762 178.363 176.600 0.002 0.000 1.048 164 K CA 1.198 57.487 56.287 0.004 0.000 0.930 164 K CB -0.091 32.411 32.500 0.004 0.000 0.716 164 K HN 0.080 nan 8.250 nan 0.000 0.444 165 A N -0.505 122.316 122.820 0.003 0.000 2.278 165 A HA 0.270 4.590 4.320 0.000 0.000 0.212 165 A C 1.189 178.774 177.584 0.002 0.000 1.213 165 A CA 1.018 53.056 52.037 0.001 0.000 0.840 165 A CB 0.037 19.037 19.000 0.000 0.000 0.866 165 A HN 0.416 nan 8.150 nan 0.000 0.489 166 G N -1.930 106.871 108.800 0.002 0.000 2.211 166 G HA2 -0.217 3.743 3.960 0.000 0.000 0.201 166 G HA3 -0.217 3.743 3.960 0.000 0.000 0.201 166 G C 0.435 175.335 174.900 0.001 0.000 0.997 166 G CA -0.065 45.035 45.100 0.001 0.000 0.652 166 G HN 0.959 nan 8.290 nan 0.000 0.500 167 C N 3.616 122.917 119.300 0.003 0.000 2.642 167 C HA 0.569 5.029 4.460 0.000 0.000 0.420 167 C C -1.285 173.706 174.990 0.001 0.000 1.349 167 C CA -1.010 58.010 59.018 0.003 0.000 1.821 167 C CB 0.154 27.899 27.740 0.008 0.000 2.637 167 C HN 0.396 nan 8.230 nan 0.000 0.605 168 P HA 0.246 nan 4.420 nan 0.000 0.275 168 P C -0.870 176.429 177.300 -0.002 0.000 1.228 168 P CA -0.137 62.962 63.100 -0.003 0.000 0.786 168 P CB 0.412 32.107 31.700 -0.007 0.000 0.927 169 K N 1.307 121.707 120.400 -0.001 0.000 2.485 169 K HA 0.338 4.658 4.320 0.000 0.000 0.277 169 K C 1.499 178.097 176.600 -0.004 0.000 0.990 169 K CA 1.656 57.944 56.287 0.001 0.000 0.994 169 K CB -0.651 31.850 32.500 0.001 0.000 0.906 169 K HN 0.781 nan 8.250 nan 0.000 0.488 170 G N 1.106 109.905 108.800 -0.002 0.000 2.195 170 G HA2 -0.332 3.628 3.960 0.000 0.000 0.246 170 G HA3 -0.332 3.628 3.960 0.000 0.000 0.246 170 G C 0.997 175.885 174.900 -0.020 0.000 0.984 170 G CA 0.480 45.574 45.100 -0.010 0.000 0.633 170 G HN 0.671 nan 8.290 nan 0.000 0.525 171 A N -0.510 122.300 122.820 -0.016 0.000 2.014 171 A HA 0.557 4.877 4.320 0.000 0.000 0.218 171 A C 1.087 178.651 177.584 -0.034 0.000 1.163 171 A CA 1.421 53.442 52.037 -0.027 0.000 0.652 171 A CB -0.039 18.951 19.000 -0.017 0.000 0.808 171 A HN 0.903 nan 8.150 nan 0.000 0.449 172 I N 0.876 121.444 120.570 -0.004 0.000 2.448 172 I HA 0.355 4.525 4.170 0.000 0.000 0.281 172 I C -0.299 175.852 176.117 0.058 0.000 1.027 172 I CA -0.238 61.078 61.300 0.028 0.000 1.111 172 I CB 1.954 40.006 38.000 0.087 0.000 1.236 172 I HN 0.217 nan 8.210 nan 0.000 0.452 173 S N 4.225 119.955 115.700 0.049 0.000 2.685 173 S HA 0.792 5.262 4.470 0.000 0.000 0.282 173 S C -1.130 173.559 174.600 0.149 0.000 1.159 173 S CA -0.810 57.437 58.200 0.078 0.000 0.833 173 S CB 2.424 65.635 63.200 0.020 0.000 1.151 173 S HN 0.651 nan 8.310 nan 0.000 0.485 174 C N 1.259 120.638 119.300 0.131 0.000 2.985 174 C HA 0.624 5.085 4.460 0.000 0.000 0.332 174 C C -0.683 174.362 174.990 0.093 0.000 1.164 174 C CA -0.649 58.471 59.018 0.169 0.000 1.347 174 C CB 0.808 28.660 27.740 0.186 0.000 1.764 174 C HN 1.023 nan 8.230 nan 0.000 0.489 175 M N 3.833 123.485 119.600 0.086 0.000 2.252 175 M HA 0.142 4.623 4.480 0.000 0.000 0.348 175 M C 1.562 177.890 176.300 0.047 0.000 1.334 175 M CA 0.560 55.892 55.300 0.053 0.000 1.071 175 M CB 0.998 33.627 32.600 0.048 0.000 1.763 175 M HN 0.904 nan 8.290 nan 0.000 0.452 176 T N -0.926 113.647 114.554 0.032 0.000 3.057 176 T HA 0.172 4.522 4.350 0.000 0.000 0.254 176 T C 0.435 175.145 174.700 0.018 0.000 1.094 176 T CA -0.097 62.018 62.100 0.024 0.000 1.088 176 T CB 0.103 68.983 68.868 0.019 0.000 0.934 176 T HN 0.449 nan 8.240 nan 0.000 0.497 177 V N 4.344 124.268 119.914 0.017 0.000 2.250 177 V HA 0.382 4.502 4.120 0.000 0.000 0.268 177 V C -2.631 173.469 176.094 0.010 0.000 1.043 177 V CA -2.271 60.036 62.300 0.011 0.000 0.814 177 V CB 0.883 32.712 31.823 0.009 0.000 1.072 177 V HN 0.257 nan 8.190 nan 0.000 0.451 178 P HA 0.251 nan 4.420 nan 0.000 0.275 178 P C -0.093 177.199 177.300 -0.013 0.000 1.276 178 P CA 0.448 63.546 63.100 -0.003 0.000 0.782 178 P CB 0.719 32.412 31.700 -0.011 0.000 0.851 179 T N 0.327 114.875 114.554 -0.009 0.000 2.906 179 T HA 0.358 4.708 4.350 0.000 0.000 0.295 179 T C 1.406 176.099 174.700 -0.011 0.000 1.075 179 T CA -0.921 61.172 62.100 -0.012 0.000 1.005 179 T CB 1.215 70.081 68.868 -0.003 0.000 1.136 179 T HN 0.267 nan 8.240 nan 0.000 0.498 180 I N -0.496 120.066 120.570 -0.013 0.000 2.286 180 I HA -0.153 4.017 4.170 0.000 0.000 0.248 180 I C 1.775 177.894 176.117 0.003 0.000 1.115 180 I CA 1.453 62.748 61.300 -0.007 0.000 1.392 180 I CB -1.251 36.745 38.000 -0.006 0.000 1.065 180 I HN 0.620 nan 8.210 nan 0.000 0.418 181 Q N 1.970 121.773 119.800 0.004 0.000 2.119 181 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 181 Q C 2.430 178.438 176.000 0.014 0.000 0.972 181 Q CA 1.994 57.802 55.803 0.009 0.000 0.847 181 Q CB -0.806 27.937 28.738 0.008 0.000 0.903 181 Q HN 0.694 nan 8.270 nan 0.000 0.433 182 G N -0.441 108.367 108.800 0.013 0.000 2.404 182 G HA2 -0.234 3.726 3.960 0.000 0.000 0.215 182 G HA3 -0.234 3.726 3.960 0.000 0.000 0.215 182 G C 1.396 176.309 174.900 0.022 0.000 1.174 182 G CA 1.297 46.408 45.100 0.019 0.000 0.780 182 G HN 0.322 nan 8.290 nan 0.000 0.537 183 T N 0.441 115.006 114.554 0.018 0.000 2.788 183 T HA -0.091 4.259 4.350 0.000 0.000 0.268 183 T C 1.957 176.670 174.700 0.022 0.000 1.044 183 T CA 1.560 63.673 62.100 0.021 0.000 1.139 183 T CB -0.272 68.607 68.868 0.018 0.000 0.867 183 T HN 0.436 nan 8.240 nan 0.000 0.454 184 D N 0.574 120.986 120.400 0.020 0.000 2.104 184 D HA -0.173 4.467 4.640 0.000 0.000 0.194 184 D C 2.247 178.563 176.300 0.027 0.000 0.994 184 D CA 1.221 55.233 54.000 0.020 0.000 0.830 184 D CB -0.090 40.719 40.800 0.016 0.000 0.959 184 D HN 0.254 nan 8.370 nan 0.000 0.452 185 Q N -0.257 119.564 119.800 0.036 0.000 2.079 185 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 185 Q C 2.032 178.088 176.000 0.093 0.000 0.974 185 Q CA 1.114 56.955 55.803 0.063 0.000 0.840 185 Q CB -0.560 28.221 28.738 0.071 0.000 0.898 185 Q HN 0.430 nan 8.270 nan 0.000 0.430 186 L N -0.398 120.859 121.223 0.057 0.000 2.042 186 L HA -0.130 4.210 4.340 0.000 0.000 0.210 186 L C 2.063 178.955 176.870 0.037 0.000 1.076 186 L CA 1.908 56.770 54.840 0.036 0.000 0.749 186 L CB -0.416 41.649 42.059 0.011 0.000 0.893 186 L HN 0.363 nan 8.230 nan 0.000 0.432 187 M N -0.971 118.646 119.600 0.029 0.000 2.099 187 M HA -0.189 4.291 4.480 0.000 0.000 0.262 187 M C 2.148 178.462 176.300 0.023 0.000 1.067 187 M CA 1.728 57.035 55.300 0.012 0.000 1.124 187 M CB -0.352 32.249 32.600 0.002 0.000 1.353 187 M HN 0.143 nan 8.290 nan 0.000 0.410 188 K N -0.984 119.437 120.400 0.034 0.000 2.432 188 K HA -0.036 4.284 4.320 0.000 0.000 0.196 188 K C 0.685 177.303 176.600 0.031 0.000 1.038 188 K CA 0.119 56.418 56.287 0.020 0.000 0.986 188 K CB -0.185 32.317 32.500 0.004 0.000 0.782 188 K HN 0.293 nan 8.250 nan 0.000 0.485 189 H N 1.535 120.595 119.070 -0.017 0.000 2.928 189 H HA -0.052 4.504 4.556 -0.000 0.000 0.338 189 H C 1.134 176.452 175.328 -0.017 0.000 1.047 189 H CA 0.807 56.846 56.048 -0.015 0.000 1.435 189 H CB 1.402 31.154 29.762 -0.017 0.000 1.428 189 H HN -0.130 nan 8.280 nan 0.000 0.590 190 K N 3.086 123.471 120.400 -0.026 0.000 2.113 190 K HA -0.153 4.167 4.320 0.000 0.000 0.208 190 K C 0.676 177.365 176.600 0.148 0.000 1.047 190 K CA 2.016 58.327 56.287 0.041 0.000 0.928 190 K CB 0.153 32.628 32.500 -0.041 0.000 0.716 190 K HN 0.567 nan 8.250 nan 0.000 0.446 191 D N -0.106 120.504 120.400 0.351 0.000 2.328 191 D HA 0.020 4.661 4.640 0.000 0.000 0.221 191 D C -0.404 175.924 176.300 0.048 0.000 1.072 191 D CA 0.353 54.448 54.000 0.157 0.000 0.850 191 D CB 0.319 41.188 40.800 0.114 0.000 0.922 191 D HN 0.117 nan 8.370 nan 0.000 0.516 192 T N 0.525 115.123 114.554 0.074 0.000 2.743 192 T HA 0.398 4.749 4.350 0.000 0.000 0.293 192 T C 1.164 175.867 174.700 0.005 0.000 0.945 192 T CA -0.416 61.688 62.100 0.007 0.000 1.030 192 T CB 2.009 70.885 68.868 0.014 0.000 0.912 192 T HN -0.023 nan 8.240 nan 0.000 0.483 193 A N 3.934 126.745 122.820 -0.015 0.000 1.887 193 A HA 0.458 4.778 4.320 0.000 0.000 0.212 193 A C 0.840 178.410 177.584 -0.023 0.000 1.198 193 A CA 0.498 52.527 52.037 -0.013 0.000 0.628 193 A CB 0.262 19.254 19.000 -0.013 0.000 0.847 193 A HN 0.586 nan 8.150 nan 0.000 0.449 194 V N -0.253 119.639 119.914 -0.036 0.000 3.087 194 V HA 0.501 4.621 4.120 0.000 0.000 0.306 194 V C -1.899 174.160 176.094 -0.060 0.000 1.187 194 V CA -0.847 61.424 62.300 -0.049 0.000 0.999 194 V CB 2.153 33.952 31.823 -0.039 0.000 1.049 194 V HN 0.314 nan 8.190 nan 0.000 0.431 195 I N 5.782 126.304 120.570 -0.079 0.000 2.339 195 I HA 0.405 4.575 4.170 0.000 0.000 0.290 195 I C -0.376 175.710 176.117 -0.051 0.000 0.994 195 I CA -0.364 60.894 61.300 -0.070 0.000 1.191 195 I CB 1.519 39.463 38.000 -0.093 0.000 1.343 195 I HN 0.361 nan 8.210 nan 0.000 0.458 196 L N 6.659 127.877 121.223 -0.010 0.000 2.312 196 L HA 0.373 4.713 4.340 0.000 0.000 0.287 196 L C 0.582 177.493 176.870 0.068 0.000 1.091 196 L CA -0.202 54.662 54.840 0.039 0.000 0.846 196 L CB 0.661 42.757 42.059 0.062 0.000 1.219 196 L HN 0.720 nan 8.230 nan 0.000 0.439 197 A N 2.878 125.736 122.820 0.063 0.000 2.910 197 A HA 0.434 4.754 4.320 0.000 0.000 0.316 197 A C 0.193 177.848 177.584 0.119 0.000 1.493 197 A CA -0.384 51.700 52.037 0.078 0.000 1.150 197 A CB -0.301 18.729 19.000 0.049 0.000 1.159 197 A HN 0.568 nan 8.150 nan 0.000 0.526 198 T N 1.224 115.861 114.554 0.137 0.000 2.832 198 T HA 0.647 4.997 4.350 0.000 0.000 0.313 198 T C 0.529 175.315 174.700 0.144 0.000 1.035 198 T CA 0.300 62.489 62.100 0.149 0.000 0.950 198 T CB 0.975 69.948 68.868 0.175 0.000 0.984 198 T HN 1.099 nan 8.240 nan 0.000 0.486 199 G N 1.627 110.508 108.800 0.134 0.000 2.428 199 G HA2 0.616 4.577 3.960 0.000 0.000 0.305 199 G HA3 0.616 4.577 3.960 0.000 0.000 0.305 199 G C -0.085 174.887 174.900 0.119 0.000 1.260 199 G CA -0.307 44.873 45.100 0.132 0.000 0.853 199 G HN 0.758 nan 8.290 nan 0.000 0.480 200 G N -0.832 108.035 108.800 0.112 0.000 2.631 200 G HA2 0.447 4.407 3.960 0.000 0.000 0.271 200 G HA3 0.447 4.407 3.960 0.000 0.000 0.271 200 G C 1.533 176.488 174.900 0.092 0.000 1.302 200 G CA 1.227 46.384 45.100 0.095 0.000 1.002 200 G HN 1.647 nan 8.290 nan 0.000 0.519 201 S N -1.263 114.484 115.700 0.078 0.000 2.436 201 S HA 0.103 4.573 4.470 0.000 0.000 0.228 201 S C 2.357 177.000 174.600 0.072 0.000 1.014 201 S CA 1.245 59.490 58.200 0.074 0.000 0.950 201 S CB -0.159 63.077 63.200 0.060 0.000 0.784 201 S HN 0.912 nan 8.310 nan 0.000 0.504 202 A N 1.499 124.359 122.820 0.066 0.000 1.930 202 A HA 0.225 4.546 4.320 0.000 0.000 0.215 202 A C 2.179 179.805 177.584 0.069 0.000 1.176 202 A CA 1.442 53.515 52.037 0.060 0.000 0.632 202 A CB -0.660 18.369 19.000 0.049 0.000 0.819 202 A HN 0.511 nan 8.150 nan 0.000 0.445 203 M N -0.336 119.310 119.600 0.076 0.000 2.132 203 M HA -0.041 4.439 4.480 0.000 0.000 0.263 203 M C 1.866 178.222 176.300 0.093 0.000 1.065 203 M CA 1.514 56.860 55.300 0.078 0.000 1.122 203 M CB -0.414 32.237 32.600 0.085 0.000 1.365 203 M HN 0.116 nan 8.290 nan 0.000 0.411 204 V N 0.002 119.988 119.914 0.120 0.000 2.307 204 V HA -0.267 3.853 4.120 0.000 0.000 0.245 204 V C 2.375 178.611 176.094 0.238 0.000 1.045 204 V CA 1.968 64.376 62.300 0.180 0.000 1.024 204 V CB -0.795 31.145 31.823 0.195 0.000 0.651 204 V HN 0.517 nan 8.190 nan 0.000 0.449 205 K N 0.120 120.622 120.400 0.169 0.000 2.113 205 K HA -0.231 4.090 4.320 0.000 0.000 0.208 205 K C 2.152 178.833 176.600 0.136 0.000 1.047 205 K CA 1.641 58.019 56.287 0.152 0.000 0.928 205 K CB -0.299 32.254 32.500 0.088 0.000 0.716 205 K HN 0.452 nan 8.250 nan 0.000 0.446 206 A N 0.955 123.833 122.820 0.096 0.000 1.877 206 A HA -0.110 4.210 4.320 0.000 0.000 0.216 206 A C 2.310 179.922 177.584 0.047 0.000 1.186 206 A CA 1.867 53.942 52.037 0.064 0.000 0.620 206 A CB -0.770 18.259 19.000 0.047 0.000 0.822 206 A HN 0.465 nan 8.150 nan 0.000 0.443 207 A N -1.814 121.026 122.820 0.032 0.000 1.972 207 A HA -0.074 4.246 4.320 0.000 0.000 0.219 207 A C 1.928 179.407 177.584 -0.175 0.000 1.169 207 A CA 1.457 53.449 52.037 -0.076 0.000 0.635 207 A CB -0.695 18.232 19.000 -0.122 0.000 0.810 207 A HN 0.602 nan 8.150 nan 0.000 0.446 208 Y N -0.074 120.240 120.300 0.023 0.000 2.511 208 Y HA 0.079 4.630 4.550 0.001 0.000 0.279 208 Y C 1.832 177.741 175.900 0.015 0.000 1.157 208 Y CA 0.951 59.062 58.100 0.019 0.000 1.300 208 Y CB 0.354 38.825 38.460 0.018 0.000 1.052 208 Y HN 0.248 nan 8.280 nan 0.000 0.529 209 S N -1.638 114.128 115.700 0.111 0.000 2.568 209 S HA -0.011 4.459 4.470 0.000 0.000 0.232 209 S C 1.769 176.389 174.600 0.034 0.000 0.975 209 S CA 0.454 58.696 58.200 0.070 0.000 0.949 209 S CB 0.014 63.252 63.200 0.064 0.000 0.829 209 S HN 0.453 nan 8.310 nan 0.000 0.479 210 S N 1.032 116.739 115.700 0.012 0.000 2.478 210 S HA 0.334 4.804 4.470 0.000 0.000 0.222 210 S C 1.736 176.334 174.600 -0.004 0.000 1.008 210 S CA 0.786 58.985 58.200 -0.003 0.000 0.928 210 S CB -0.161 63.025 63.200 -0.022 0.000 0.781 210 S HN 0.758 nan 8.310 nan 0.000 0.518 211 G N 0.107 108.906 108.800 -0.002 0.000 2.213 211 G HA2 -0.185 3.775 3.960 0.000 0.000 0.236 211 G HA3 -0.185 3.775 3.960 0.000 0.000 0.236 211 G C 0.163 175.058 174.900 -0.010 0.000 0.991 211 G CA 0.177 45.276 45.100 -0.001 0.000 0.629 211 G HN 0.665 nan 8.290 nan 0.000 0.517 212 T N 2.869 117.407 114.554 -0.027 0.000 2.824 212 T HA 0.588 4.938 4.350 0.000 0.000 0.280 212 T C -2.519 172.139 174.700 -0.070 0.000 0.995 212 T CA -0.972 61.106 62.100 -0.036 0.000 1.009 212 T CB 2.311 71.158 68.868 -0.034 0.000 0.955 212 T HN 0.036 nan 8.240 nan 0.000 0.452 213 P HA 0.346 nan 4.420 nan 0.000 0.265 213 P C -1.281 175.923 177.300 -0.160 0.000 1.193 213 P CA -0.109 62.946 63.100 -0.075 0.000 0.765 213 P CB 0.364 32.046 31.700 -0.030 0.000 0.823 214 A N 3.664 126.295 122.820 -0.315 0.000 2.374 214 A HA 0.732 5.053 4.320 0.000 0.000 0.317 214 A C -0.964 176.428 177.584 -0.321 0.000 1.094 214 A CA -0.741 50.999 52.037 -0.495 0.000 0.765 214 A CB 0.976 19.338 19.000 -1.064 0.000 1.268 214 A HN 0.600 nan 8.150 nan 0.000 0.438 215 I N 2.019 122.509 120.570 -0.134 0.000 2.437 215 I HA 0.636 4.806 4.170 0.000 0.000 0.279 215 I C 0.262 176.448 176.117 0.115 0.000 1.028 215 I CA 0.002 61.338 61.300 0.061 0.000 1.142 215 I CB 0.964 38.995 38.000 0.051 0.000 1.266 215 I HN 0.700 nan 8.210 nan 0.000 0.461 216 G N 6.060 115.029 108.800 0.282 0.000 2.537 216 G HA2 0.672 4.632 3.960 0.000 0.000 0.323 216 G HA3 0.672 4.632 3.960 0.000 0.000 0.323 216 G C -0.810 174.195 174.900 0.176 0.000 1.207 216 G CA -0.512 44.763 45.100 0.293 0.000 0.976 216 G HN 0.645 nan 8.290 nan 0.000 0.487 217 V N -2.005 117.993 119.914 0.141 0.000 3.158 217 V HA 1.046 5.166 4.120 0.000 0.000 0.315 217 V C 0.416 176.565 176.094 0.092 0.000 1.148 217 V CA -0.212 62.137 62.300 0.081 0.000 1.042 217 V CB 1.480 33.356 31.823 0.088 0.000 1.101 217 V HN 1.258 nan 8.190 nan 0.000 0.448 218 G N -0.234 108.624 108.800 0.096 0.000 2.816 218 G HA2 0.787 4.747 3.960 0.000 0.000 0.288 218 G HA3 0.787 4.747 3.960 0.000 0.000 0.288 218 G C -3.043 171.985 174.900 0.214 0.000 1.334 218 G CA -1.628 43.551 45.100 0.131 0.000 0.978 218 G HN 0.772 nan 8.290 nan 0.000 0.493 219 P HA 0.266 nan 4.420 nan 0.000 0.271 219 P C 0.098 177.456 177.300 0.096 0.000 1.216 219 P CA 0.083 63.252 63.100 0.115 0.000 0.776 219 P CB 1.238 32.978 31.700 0.066 0.000 0.881 220 G N 1.610 110.342 108.800 -0.114 0.000 2.327 220 G HA2 0.221 4.181 3.960 0.000 0.000 0.302 220 G HA3 0.221 4.181 3.960 0.000 0.000 0.302 220 G C 0.069 174.857 174.900 -0.187 0.000 1.113 220 G CA -0.235 44.592 45.100 -0.454 0.000 0.921 220 G HN 0.493 nan 8.290 nan 0.000 0.425 221 N N 1.686 120.319 118.700 -0.111 0.000 2.610 221 N HA 0.192 4.932 4.740 0.000 0.000 0.307 221 N C 0.662 176.161 175.510 -0.019 0.000 1.813 221 N CA -0.355 52.674 53.050 -0.035 0.000 0.901 221 N CB 0.478 38.969 38.487 0.007 0.000 1.354 221 N HN 0.518 nan 8.380 nan 0.000 0.491 222 G N 1.571 110.345 108.800 -0.043 0.000 2.356 222 G HA2 0.267 4.228 3.960 0.000 0.000 0.273 222 G HA3 0.267 4.228 3.960 0.000 0.000 0.273 222 G C -2.597 172.323 174.900 0.034 0.000 1.213 222 G CA -0.680 44.413 45.100 -0.011 0.000 0.955 222 G HN 0.192 nan 8.290 nan 0.000 0.454 223 P HA 0.344 nan 4.420 nan 0.000 0.275 223 P C -0.401 176.976 177.300 0.128 0.000 1.228 223 P CA -0.200 62.954 63.100 0.090 0.000 0.786 223 P CB 1.433 33.170 31.700 0.061 0.000 0.927 224 A N 3.527 126.448 122.820 0.168 0.000 2.316 224 A HA 0.428 4.748 4.320 0.000 0.000 0.324 224 A C -0.928 176.826 177.584 0.284 0.000 1.375 224 A CA -0.506 51.659 52.037 0.213 0.000 0.882 224 A CB -0.527 18.627 19.000 0.258 0.000 1.152 224 A HN 0.444 nan 8.150 nan 0.000 0.512 225 F N 4.212 124.220 119.950 0.097 0.000 2.471 225 F HA 0.469 4.996 4.527 0.000 0.000 0.365 225 F C -0.199 175.650 175.800 0.083 0.000 1.095 225 F CA -1.268 56.777 58.000 0.076 0.000 1.174 225 F CB 0.260 39.298 39.000 0.064 0.000 1.105 225 F HN 0.444 nan 8.300 nan 0.000 0.535 226 I N 6.496 126.967 120.570 -0.165 0.000 2.291 226 I HA 0.159 4.329 4.170 0.000 0.000 0.290 226 I C 0.301 175.965 176.117 -0.755 0.000 1.050 226 I CA -0.426 60.684 61.300 -0.316 0.000 1.245 226 I CB 0.573 38.530 38.000 -0.072 0.000 1.405 226 I HN 0.508 nan 8.210 nan 0.000 0.478 227 E N 6.825 126.411 120.200 -1.024 0.000 2.343 227 E HA 0.079 4.429 4.350 0.000 0.000 0.269 227 E C 1.204 177.617 176.600 -0.312 0.000 1.047 227 E CA -0.338 55.530 56.400 -0.887 0.000 0.874 227 E CB 1.071 30.321 29.700 -0.749 0.000 1.033 227 E HN 0.598 nan 8.360 nan 0.000 0.409 228 R N 2.127 122.558 120.500 -0.115 0.000 2.178 228 R HA -0.230 4.111 4.340 0.000 0.000 0.257 228 R C 1.435 177.701 176.300 -0.057 0.000 1.163 228 R CA 2.411 58.493 56.100 -0.031 0.000 0.981 228 R CB -0.358 29.971 30.300 0.048 0.000 0.878 228 R HN 0.432 nan 8.270 nan 0.000 0.454 229 S N -0.776 114.871 115.700 -0.087 0.000 2.575 229 S HA 0.322 4.792 4.470 0.000 0.000 0.215 229 S C 0.548 175.095 174.600 -0.089 0.000 0.966 229 S CA -0.147 58.006 58.200 -0.078 0.000 0.911 229 S CB 0.402 63.555 63.200 -0.079 0.000 0.780 229 S HN 0.474 nan 8.310 nan 0.000 0.514 230 A N 2.433 125.187 122.820 -0.112 0.000 2.425 230 A HA 0.292 4.612 4.320 0.000 0.000 0.249 230 A C 0.501 178.031 177.584 -0.089 0.000 1.084 230 A CA -0.536 51.443 52.037 -0.096 0.000 0.781 230 A CB -0.055 18.882 19.000 -0.105 0.000 1.019 230 A HN 0.553 nan 8.150 nan 0.000 0.490 231 N N 2.461 121.109 118.700 -0.086 0.000 2.427 231 N HA -0.016 4.724 4.740 0.000 0.000 0.269 231 N C 0.862 176.287 175.510 -0.141 0.000 1.235 231 N CA -0.510 52.480 53.050 -0.100 0.000 0.934 231 N CB 0.212 38.641 38.487 -0.096 0.000 1.121 231 N HN 0.494 nan 8.380 nan 0.000 0.480 232 I N 6.280 126.770 120.570 -0.132 0.000 2.142 232 I HA -0.148 4.022 4.170 0.000 0.000 0.240 232 I C -0.628 175.355 176.117 -0.224 0.000 1.078 232 I CA 0.927 62.128 61.300 -0.164 0.000 1.343 232 I CB -2.559 35.374 38.000 -0.112 0.000 1.046 232 I HN 0.483 nan 8.210 nan 0.000 0.405 233 P HA -0.197 nan 4.420 nan 0.000 0.216 233 P C 1.951 179.093 177.300 -0.263 0.000 1.154 233 P CA 1.788 64.766 63.100 -0.203 0.000 0.865 233 P CB -0.162 31.451 31.700 -0.146 0.000 0.789 234 R N -0.577 119.757 120.500 -0.277 0.000 2.062 234 R HA -0.049 4.291 4.340 0.000 0.000 0.229 234 R C 2.155 178.118 176.300 -0.562 0.000 1.128 234 R CA 1.495 57.353 56.100 -0.402 0.000 0.960 234 R CB -0.846 29.264 30.300 -0.317 0.000 0.855 234 R HN 0.049 nan 8.270 nan 0.000 0.432 235 A N 0.351 122.885 122.820 -0.476 0.000 1.883 235 A HA -0.139 4.182 4.320 0.000 0.000 0.217 235 A C 2.258 179.488 177.584 -0.590 0.000 1.186 235 A CA 1.794 53.397 52.037 -0.723 0.000 0.624 235 A CB -0.729 17.877 19.000 -0.657 0.000 0.822 235 A HN 0.234 nan 8.150 nan 0.000 0.444 236 V N 0.245 119.841 119.914 -0.530 0.000 2.343 236 V HA -0.280 3.840 4.120 0.000 0.000 0.247 236 V C 2.545 178.426 176.094 -0.355 0.000 1.051 236 V CA 2.397 64.305 62.300 -0.653 0.000 1.036 236 V CB -0.671 30.646 31.823 -0.844 0.000 0.654 236 V HN 0.685 nan 8.190 nan 0.000 0.451 237 K N -0.549 119.673 120.400 -0.297 0.000 2.032 237 K HA -0.251 4.069 4.320 0.000 0.000 0.209 237 K C 2.130 178.690 176.600 -0.067 0.000 1.048 237 K CA 2.183 58.361 56.287 -0.182 0.000 0.927 237 K CB -0.301 32.067 32.500 -0.220 0.000 0.712 237 K HN 0.650 nan 8.250 nan 0.000 0.441 238 H N -0.082 118.932 119.070 -0.093 0.000 2.321 238 H HA -0.104 4.452 4.556 0.001 0.000 0.300 238 H C 2.243 177.590 175.328 0.031 0.000 1.087 238 H CA 1.609 57.649 56.048 -0.013 0.000 1.319 238 H CB 0.008 29.812 29.762 0.070 0.000 1.379 238 H HN 0.164 nan 8.280 nan 0.000 0.501 239 I N 0.575 121.245 120.570 0.165 0.000 2.179 239 I HA -0.289 3.881 4.170 0.000 0.000 0.242 239 I C 2.101 178.329 176.117 0.185 0.000 1.088 239 I CA 1.143 62.566 61.300 0.205 0.000 1.357 239 I CB -0.196 37.983 38.000 0.299 0.000 1.051 239 I HN 0.232 nan 8.210 nan 0.000 0.409 240 L N 0.055 121.378 121.223 0.167 0.000 2.056 240 L HA -0.222 4.118 4.340 0.000 0.000 0.207 240 L C 2.170 179.106 176.870 0.110 0.000 1.078 240 L CA 1.136 56.063 54.840 0.146 0.000 0.749 240 L CB -0.816 41.318 42.059 0.125 0.000 0.901 240 L HN 0.241 nan 8.230 nan 0.000 0.433 241 D N -0.432 120.026 120.400 0.096 0.000 2.149 241 D HA -0.217 4.424 4.640 0.000 0.000 0.194 241 D C 2.356 178.716 176.300 0.099 0.000 1.001 241 D CA 1.849 55.905 54.000 0.094 0.000 0.849 241 D CB -0.047 40.801 40.800 0.081 0.000 0.939 241 D HN 0.249 nan 8.370 nan 0.000 0.449 242 S N -0.486 115.261 115.700 0.078 0.000 2.341 242 S HA -0.095 4.375 4.470 0.000 0.000 0.216 242 S C 1.828 176.488 174.600 0.100 0.000 1.034 242 S CA 1.061 59.291 58.200 0.049 0.000 0.964 242 S CB -0.001 63.212 63.200 0.020 0.000 0.882 242 S HN -0.122 nan 8.310 nan 0.000 0.469 243 K N 1.346 121.803 120.400 0.095 0.000 2.074 243 K HA -0.069 4.251 4.320 0.000 0.000 0.209 243 K C 2.163 178.809 176.600 0.077 0.000 1.048 243 K CA 2.351 58.685 56.287 0.078 0.000 0.926 243 K CB -1.277 31.268 32.500 0.074 0.000 0.713 243 K HN 0.665 nan 8.250 nan 0.000 0.444 244 T N -2.252 112.356 114.554 0.091 0.000 3.148 244 T HA 0.046 4.396 4.350 0.000 0.000 0.253 244 T C 0.563 175.307 174.700 0.074 0.000 1.134 244 T CA -0.469 61.670 62.100 0.064 0.000 1.051 244 T CB -0.554 68.344 68.868 0.050 0.000 0.959 244 T HN 0.062 nan 8.240 nan 0.000 0.525 245 F N 3.346 123.279 119.950 -0.028 0.000 2.502 245 F HA 0.312 4.839 4.527 0.000 0.000 0.371 245 F C 0.705 176.479 175.800 -0.043 0.000 1.083 245 F CA -0.570 57.403 58.000 -0.045 0.000 1.174 245 F CB -0.159 38.808 39.000 -0.055 0.000 1.096 245 F HN 0.258 nan 8.300 nan 0.000 0.545 246 D N 4.291 124.401 120.400 -0.483 0.000 2.751 246 D HA -0.314 4.326 4.640 0.000 0.000 0.233 246 D C -0.005 176.226 176.300 -0.116 0.000 1.149 246 D CA 1.270 55.072 54.000 -0.330 0.000 0.682 246 D CB -1.270 39.332 40.800 -0.330 0.000 1.068 246 D HN 0.767 nan 8.370 nan 0.000 0.429 247 N N -1.280 117.370 118.700 -0.083 0.000 2.721 247 N HA -0.176 4.565 4.740 0.000 0.000 0.249 247 N C 0.995 176.484 175.510 -0.035 0.000 1.072 247 N CA 2.160 55.186 53.050 -0.040 0.000 0.710 247 N CB -1.614 36.854 38.487 -0.032 0.000 0.993 247 N HN 1.102 nan 8.380 nan 0.000 0.547 248 G N -2.009 106.789 108.800 -0.004 0.000 2.160 248 G HA2 -0.361 3.600 3.960 0.000 0.000 0.244 248 G HA3 -0.361 3.600 3.960 0.000 0.000 0.244 248 G C 1.014 175.901 174.900 -0.023 0.000 1.022 248 G CA 1.506 46.608 45.100 0.004 0.000 0.741 248 G HN 0.854 nan 8.290 nan 0.000 0.508 249 T N -1.683 112.858 114.554 -0.021 0.000 2.995 249 T HA 0.273 4.623 4.350 0.000 0.000 0.269 249 T C 1.407 176.107 174.700 0.001 0.000 1.091 249 T CA 0.857 62.931 62.100 -0.043 0.000 1.128 249 T CB 0.237 69.091 68.868 -0.023 0.000 0.891 249 T HN 0.526 nan 8.240 nan 0.000 0.492 250 I N 1.307 121.900 120.570 0.038 0.000 2.471 250 I HA 0.121 4.291 4.170 0.000 0.000 0.286 250 I C 1.343 177.454 176.117 -0.010 0.000 1.079 250 I CA -0.805 60.513 61.300 0.029 0.000 1.398 250 I CB 0.859 38.878 38.000 0.031 0.000 1.403 250 I HN 0.224 nan 8.210 nan 0.000 0.530 251 C N 4.738 124.035 119.300 -0.005 0.000 2.422 251 C HA -0.092 4.369 4.460 0.000 0.000 0.286 251 C C 2.363 177.220 174.990 -0.221 0.000 1.412 251 C CA 1.134 60.107 59.018 -0.075 0.000 1.786 251 C CB -1.110 26.651 27.740 0.034 0.000 1.835 251 C HN 0.931 nan 8.230 nan 0.000 0.533 252 A N 0.431 123.190 122.820 -0.102 0.000 2.251 252 A HA 0.208 4.528 4.320 0.000 0.000 0.209 252 A C 1.178 178.712 177.584 -0.082 0.000 1.187 252 A CA 0.569 52.547 52.037 -0.098 0.000 0.823 252 A CB -0.353 18.651 19.000 0.007 0.000 0.846 252 A HN 0.626 nan 8.150 nan 0.000 0.486 253 S N 0.155 115.815 115.700 -0.067 0.000 2.593 253 S HA 0.337 4.808 4.470 0.000 0.000 0.269 253 S C -0.259 174.329 174.600 -0.020 0.000 1.334 253 S CA -0.610 57.574 58.200 -0.028 0.000 1.015 253 S CB 0.445 63.644 63.200 -0.001 0.000 0.912 253 S HN 0.332 nan 8.310 nan 0.000 0.541 254 E N 1.199 121.413 120.200 0.023 0.000 2.414 254 E HA 0.137 4.487 4.350 0.000 0.000 0.263 254 E C 0.635 177.256 176.600 0.034 0.000 1.000 254 E CA -0.028 56.400 56.400 0.047 0.000 0.914 254 E CB 0.290 30.049 29.700 0.098 0.000 0.948 254 E HN 0.535 nan 8.360 nan 0.000 0.444 255 Q N 0.597 120.420 119.800 0.039 0.000 2.378 255 Q HA 0.147 4.488 4.340 0.000 0.000 0.229 255 Q C -0.067 175.981 176.000 0.080 0.000 0.882 255 Q CA 0.343 56.175 55.803 0.048 0.000 0.936 255 Q CB 0.725 29.486 28.738 0.039 0.000 1.092 255 Q HN 0.565 nan 8.270 nan 0.000 0.535 256 S N -1.283 114.478 115.700 0.101 0.000 2.607 256 S HA 0.683 5.153 4.470 0.000 0.000 0.273 256 S C -0.652 174.021 174.600 0.121 0.000 1.148 256 S CA -0.805 57.476 58.200 0.135 0.000 0.833 256 S CB 2.156 65.530 63.200 0.289 0.000 1.130 256 S HN -0.141 nan 8.310 nan 0.000 0.470 257 V N 1.524 121.483 119.914 0.076 0.000 2.495 257 V HA 0.613 4.733 4.120 0.000 0.000 0.298 257 V C -0.685 175.373 176.094 -0.059 0.000 1.031 257 V CA -0.645 61.675 62.300 0.034 0.000 0.871 257 V CB 1.546 33.377 31.823 0.013 0.000 0.988 257 V HN 0.821 nan 8.190 nan 0.000 0.432 258 V N 5.669 125.631 119.914 0.080 0.000 2.417 258 V HA 0.633 4.753 4.120 0.000 0.000 0.291 258 V C -0.071 176.147 176.094 0.206 0.000 1.024 258 V CA -0.509 61.861 62.300 0.117 0.000 0.861 258 V CB 1.770 33.697 31.823 0.174 0.000 0.985 258 V HN 0.766 nan 8.190 nan 0.000 0.436 259 V N 1.582 121.537 119.914 0.069 0.000 2.960 259 V HA 0.706 4.826 4.120 0.000 0.000 0.315 259 V C -0.281 175.963 176.094 0.250 0.000 1.087 259 V CA -0.858 61.536 62.300 0.157 0.000 0.982 259 V CB 1.969 33.839 31.823 0.078 0.000 1.039 259 V HN 0.812 nan 8.190 nan 0.000 0.437 260 E N 0.526 120.889 120.200 0.272 0.000 2.314 260 E HA 0.376 4.726 4.350 0.000 0.000 0.262 260 E C 0.527 177.221 176.600 0.157 0.000 1.093 260 E CA -0.668 55.874 56.400 0.236 0.000 0.908 260 E CB 1.456 31.309 29.700 0.255 0.000 1.091 260 E HN 0.705 nan 8.360 nan 0.000 0.425 261 R N 0.890 121.467 120.500 0.128 0.000 2.096 261 R HA -0.134 4.206 4.340 0.000 0.000 0.235 261 R C 1.890 178.242 176.300 0.088 0.000 1.127 261 R CA 1.219 57.379 56.100 0.100 0.000 0.968 261 R CB -0.735 29.611 30.300 0.077 0.000 0.861 261 R HN 0.451 nan 8.270 nan 0.000 0.440 262 V N 1.620 121.586 119.914 0.087 0.000 2.407 262 V HA -0.205 3.915 4.120 0.000 0.000 0.248 262 V C 0.922 177.052 176.094 0.060 0.000 1.055 262 V CA 2.268 64.608 62.300 0.066 0.000 1.049 262 V CB -0.484 31.377 31.823 0.064 0.000 0.662 262 V HN 0.741 nan 8.190 nan 0.000 0.455 263 N N -0.622 118.123 118.700 0.074 0.000 2.236 263 N HA -0.025 4.716 4.740 0.000 0.000 0.196 263 N C 1.444 177.018 175.510 0.106 0.000 1.114 263 N CA 0.576 53.667 53.050 0.068 0.000 0.859 263 N CB -0.289 38.224 38.487 0.044 0.000 0.982 263 N HN 0.492 nan 8.380 nan 0.000 0.493 264 K N 1.108 121.587 120.400 0.131 0.000 2.001 264 K HA -0.175 4.145 4.320 0.000 0.000 0.214 264 K C 1.067 177.767 176.600 0.166 0.000 1.050 264 K CA 1.550 57.957 56.287 0.200 0.000 0.934 264 K CB 0.043 32.655 32.500 0.187 0.000 0.718 264 K HN 0.056 nan 8.250 nan 0.000 0.443 265 E N -0.010 120.233 120.200 0.071 0.000 2.150 265 E HA -0.124 4.226 4.350 0.000 0.000 0.193 265 E C 1.891 178.491 176.600 -0.000 0.000 0.985 265 E CA 1.003 57.402 56.400 -0.001 0.000 0.814 265 E CB -0.165 29.521 29.700 -0.024 0.000 0.752 265 E HN 0.463 nan 8.360 nan 0.000 0.466 266 A N 0.917 123.753 122.820 0.026 0.000 1.969 266 A HA -0.102 4.218 4.320 0.000 0.000 0.218 266 A C 2.545 180.147 177.584 0.029 0.000 1.169 266 A CA 1.128 53.173 52.037 0.013 0.000 0.635 266 A CB -0.389 18.615 19.000 0.007 0.000 0.810 266 A HN 0.128 nan 8.150 nan 0.000 0.445 267 V N -0.005 119.969 119.914 0.100 0.000 2.407 267 V HA -0.188 3.933 4.120 0.000 0.000 0.245 267 V C 2.380 178.652 176.094 0.297 0.000 1.041 267 V CA 1.670 64.082 62.300 0.186 0.000 1.040 267 V CB -0.599 31.420 31.823 0.327 0.000 0.671 267 V HN 0.559 nan 8.190 nan 0.000 0.455 268 I N 0.730 121.410 120.570 0.184 0.000 2.163 268 I HA -0.285 3.885 4.170 0.000 0.000 0.243 268 I C 2.682 178.759 176.117 -0.067 0.000 1.085 268 I CA 1.681 62.906 61.300 -0.125 0.000 1.347 268 I CB -0.577 37.044 38.000 -0.632 0.000 1.044 268 I HN 0.301 nan 8.210 nan 0.000 0.408 269 A N 0.223 123.006 122.820 -0.062 0.000 1.902 269 A HA -0.265 4.055 4.320 0.000 0.000 0.217 269 A C 2.211 179.807 177.584 0.019 0.000 1.181 269 A CA 2.049 54.064 52.037 -0.037 0.000 0.623 269 A CB -0.542 18.430 19.000 -0.046 0.000 0.818 269 A HN 0.403 nan 8.150 nan 0.000 0.443 270 E N -0.730 119.478 120.200 0.014 0.000 2.072 270 E HA -0.130 4.220 4.350 0.000 0.000 0.191 270 E C 1.532 178.121 176.600 -0.018 0.000 0.985 270 E CA 1.187 57.562 56.400 -0.042 0.000 0.801 270 E CB -0.453 29.169 29.700 -0.130 0.000 0.750 270 E HN 0.534 nan 8.360 nan 0.000 0.452 271 F N 0.803 120.813 119.950 0.100 0.000 2.095 271 F HA -0.151 4.376 4.527 0.000 0.000 0.298 271 F C 2.462 178.343 175.800 0.135 0.000 1.104 271 F CA 1.634 59.719 58.000 0.143 0.000 1.232 271 F CB -0.344 38.818 39.000 0.270 0.000 0.987 271 F HN -0.004 nan 8.300 nan 0.000 0.475 272 R N 0.079 120.791 120.500 0.354 0.000 2.083 272 R HA -0.203 4.138 4.340 0.000 0.000 0.237 272 R C 2.312 178.686 176.300 0.124 0.000 1.137 272 R CA 1.629 57.862 56.100 0.221 0.000 0.951 272 R CB -0.494 29.884 30.300 0.129 0.000 0.851 272 R HN 0.231 nan 8.270 nan 0.000 0.434 273 K N 0.936 121.382 120.400 0.076 0.000 2.147 273 K HA -0.174 4.147 4.320 0.000 0.000 0.205 273 K C 1.463 178.080 176.600 0.028 0.000 1.049 273 K CA 1.411 57.717 56.287 0.033 0.000 0.936 273 K CB 0.150 32.651 32.500 0.001 0.000 0.722 273 K HN 0.265 nan 8.250 nan 0.000 0.446 274 Q N -1.176 118.646 119.800 0.037 0.000 2.320 274 Q HA 0.092 4.432 4.340 0.000 0.000 0.201 274 Q C 0.319 176.357 176.000 0.063 0.000 0.910 274 Q CA 0.436 56.255 55.803 0.026 0.000 0.946 274 Q CB 1.047 29.776 28.738 -0.016 0.000 1.062 274 Q HN 0.585 nan 8.270 nan 0.000 0.503 275 G N 0.352 109.206 108.800 0.090 0.000 2.154 275 G HA2 -0.181 3.779 3.960 0.000 0.000 0.186 275 G HA3 -0.181 3.779 3.960 0.000 0.000 0.186 275 G C 0.099 175.063 174.900 0.106 0.000 1.000 275 G CA -0.179 44.972 45.100 0.085 0.000 0.664 275 G HN 0.436 nan 8.290 nan 0.000 0.513 276 A N -0.040 122.871 122.820 0.151 0.000 2.340 276 A HA 0.692 5.013 4.320 0.000 0.000 0.268 276 A C -0.097 177.550 177.584 0.105 0.000 1.100 276 A CA 0.198 52.288 52.037 0.089 0.000 0.803 276 A CB 0.529 19.567 19.000 0.064 0.000 1.043 276 A HN 1.248 nan 8.150 nan 0.000 0.488 277 H N 0.701 119.713 119.070 -0.097 0.000 2.539 277 H HA 0.558 5.114 4.556 0.000 0.000 0.332 277 H C -1.541 173.683 175.328 -0.174 0.000 1.031 277 H CA -0.680 55.337 56.048 -0.052 0.000 1.206 277 H CB 0.412 30.150 29.762 -0.040 0.000 1.446 277 H HN 0.448 nan 8.280 nan 0.000 0.496 278 F N 5.494 125.089 119.950 -0.592 0.000 2.424 278 F HA 0.197 4.724 4.527 0.001 0.000 0.356 278 F C 0.093 175.517 175.800 -0.627 0.000 1.110 278 F CA -0.545 57.141 58.000 -0.523 0.000 1.161 278 F CB 0.670 39.422 39.000 -0.414 0.000 1.115 278 F HN 0.330 nan 8.300 nan 0.000 0.507 279 L N 3.560 124.614 121.223 -0.282 0.000 2.426 279 L HA 0.188 4.529 4.340 0.000 0.000 0.271 279 L C 0.767 177.578 176.870 -0.099 0.000 1.169 279 L CA -0.500 54.242 54.840 -0.163 0.000 0.836 279 L CB 0.850 42.849 42.059 -0.100 0.000 1.112 279 L HN 0.709 nan 8.230 nan 0.000 0.465 280 S N 0.336 116.004 115.700 -0.053 0.000 2.596 280 S HA -0.057 4.413 4.470 0.000 0.000 0.260 280 S C 0.765 175.355 174.600 -0.016 0.000 1.336 280 S CA -0.227 57.955 58.200 -0.030 0.000 0.993 280 S CB 1.046 64.243 63.200 -0.005 0.000 0.923 280 S HN 0.753 nan 8.310 nan 0.000 0.567 281 D N 1.369 121.762 120.400 -0.010 0.000 2.123 281 D HA -0.124 4.516 4.640 0.000 0.000 0.196 281 D C 2.016 178.331 176.300 0.025 0.000 0.992 281 D CA 1.959 55.962 54.000 0.005 0.000 0.833 281 D CB -0.561 40.241 40.800 0.005 0.000 0.954 281 D HN 0.695 nan 8.370 nan 0.000 0.455 282 A N 0.216 123.049 122.820 0.022 0.000 1.898 282 A HA -0.142 4.178 4.320 0.000 0.000 0.216 282 A C 2.128 179.737 177.584 0.042 0.000 1.181 282 A CA 1.527 53.582 52.037 0.030 0.000 0.620 282 A CB -0.639 18.375 19.000 0.022 0.000 0.819 282 A HN 0.314 nan 8.150 nan 0.000 0.442 283 E N -0.251 119.974 120.200 0.040 0.000 2.153 283 E HA -0.099 4.251 4.350 0.000 0.000 0.194 283 E C 2.243 178.893 176.600 0.083 0.000 0.988 283 E CA 0.830 57.262 56.400 0.054 0.000 0.811 283 E CB -0.238 29.495 29.700 0.056 0.000 0.746 283 E HN 0.635 nan 8.360 nan 0.000 0.466 284 A N 0.876 123.745 122.820 0.082 0.000 1.873 284 A HA -0.125 4.195 4.320 0.000 0.000 0.215 284 A C 2.410 180.156 177.584 0.270 0.000 1.186 284 A CA 1.299 53.435 52.037 0.165 0.000 0.616 284 A CB -0.791 18.244 19.000 0.058 0.000 0.823 284 A HN 0.234 nan 8.150 nan 0.000 0.442 285 V N -0.175 119.833 119.914 0.157 0.000 2.358 285 V HA -0.295 3.826 4.120 0.000 0.000 0.246 285 V C 2.405 178.551 176.094 0.086 0.000 1.047 285 V CA 2.896 65.263 62.300 0.111 0.000 1.035 285 V CB -0.647 31.219 31.823 0.071 0.000 0.658 285 V HN 0.739 nan 8.190 nan 0.000 0.452 286 Q N -0.685 119.164 119.800 0.083 0.000 2.077 286 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 286 Q C 2.159 178.218 176.000 0.100 0.000 0.989 286 Q CA 2.773 58.619 55.803 0.073 0.000 0.853 286 Q CB -0.372 28.396 28.738 0.050 0.000 0.907 286 Q HN 0.669 nan 8.270 nan 0.000 0.418 287 L N -0.112 121.186 121.223 0.125 0.000 2.093 287 L HA 0.028 4.368 4.340 0.000 0.000 0.208 287 L C 2.012 178.952 176.870 0.116 0.000 1.085 287 L CA 2.284 57.221 54.840 0.162 0.000 0.755 287 L CB -0.976 41.204 42.059 0.201 0.000 0.904 287 L HN 0.283 nan 8.230 nan 0.000 0.435 288 G N -0.563 108.244 108.800 0.012 0.000 2.418 288 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 288 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 288 G C 1.616 176.454 174.900 -0.103 0.000 1.158 288 G CA 0.621 45.583 45.100 -0.231 0.000 0.771 288 G HN 0.344 nan 8.290 nan 0.000 0.545 289 K N -0.286 120.111 120.400 -0.004 0.000 2.103 289 K HA -0.095 4.226 4.320 0.000 0.000 0.207 289 K C 2.155 178.785 176.600 0.050 0.000 1.048 289 K CA 1.000 57.299 56.287 0.021 0.000 0.930 289 K CB -0.383 32.147 32.500 0.050 0.000 0.716 289 K HN 0.427 nan 8.250 nan 0.000 0.444 290 F N 1.557 121.485 119.950 -0.037 0.000 2.206 290 F HA -0.026 4.501 4.527 0.001 0.000 0.298 290 F C 2.004 177.783 175.800 -0.034 0.000 1.090 290 F CA 0.784 58.769 58.000 -0.024 0.000 1.323 290 F CB -0.034 38.962 39.000 -0.007 0.000 1.028 290 F HN -0.141 nan 8.300 nan 0.000 0.492 291 I N -0.193 120.342 120.570 -0.059 0.000 2.286 291 I HA -0.151 4.019 4.170 0.000 0.000 0.245 291 I C 0.334 176.338 176.117 -0.188 0.000 1.104 291 I CA 0.415 61.629 61.300 -0.143 0.000 1.397 291 I CB -0.185 37.760 38.000 -0.091 0.000 1.072 291 I HN -0.039 nan 8.210 nan 0.000 0.417 292 L N 2.380 123.507 121.223 -0.161 0.000 2.283 292 L HA 0.236 4.577 4.340 0.000 0.000 0.287 292 L C 0.377 177.172 176.870 -0.126 0.000 1.073 292 L CA 0.145 54.907 54.840 -0.130 0.000 0.822 292 L CB 0.249 42.242 42.059 -0.110 0.000 1.186 292 L HN 0.017 nan 8.230 nan 0.000 0.436 293 R N 5.244 125.670 120.500 -0.123 0.000 2.637 293 R HA 0.236 4.576 4.340 0.000 0.000 0.269 293 R C -1.449 174.812 176.300 -0.065 0.000 1.089 293 R CA -1.228 54.808 56.100 -0.107 0.000 1.177 293 R CB -0.191 30.048 30.300 -0.102 0.000 1.091 293 R HN 0.467 nan 8.270 nan 0.000 0.540 294 P HA -0.176 nan 4.420 nan 0.000 0.218 294 P C 0.379 177.665 177.300 -0.023 0.000 1.148 294 P CA 1.228 64.309 63.100 -0.031 0.000 0.822 294 P CB 0.048 31.735 31.700 -0.023 0.000 0.784 295 N N -0.951 117.734 118.700 -0.024 0.000 2.461 295 N HA -0.004 4.737 4.740 0.000 0.000 0.188 295 N C 1.280 176.782 175.510 -0.015 0.000 1.134 295 N CA 1.162 54.203 53.050 -0.015 0.000 0.878 295 N CB -0.761 37.719 38.487 -0.012 0.000 0.972 295 N HN 0.212 nan 8.380 nan 0.000 0.456 296 G N -0.340 108.446 108.800 -0.023 0.000 2.175 296 G HA2 -0.291 3.669 3.960 0.000 0.000 0.244 296 G HA3 -0.291 3.669 3.960 0.000 0.000 0.244 296 G C -0.021 174.865 174.900 -0.023 0.000 0.982 296 G CA 0.388 45.475 45.100 -0.021 0.000 0.641 296 G HN 0.717 nan 8.290 nan 0.000 0.527 297 S N 0.333 116.016 115.700 -0.028 0.000 2.593 297 S HA 0.661 5.131 4.470 0.000 0.000 0.269 297 S C 1.001 175.570 174.600 -0.051 0.000 1.334 297 S CA -0.274 57.909 58.200 -0.028 0.000 1.015 297 S CB 0.241 63.426 63.200 -0.024 0.000 0.912 297 S HN 0.273 nan 8.310 nan 0.000 0.541 298 M N 3.893 123.465 119.600 -0.046 0.000 2.216 298 M HA 0.250 4.730 4.480 0.000 0.000 0.356 298 M C 0.219 176.469 176.300 -0.084 0.000 1.205 298 M CA -0.515 54.745 55.300 -0.067 0.000 1.122 298 M CB 0.368 32.941 32.600 -0.046 0.000 1.571 298 M HN 0.681 nan 8.290 nan 0.000 0.464 299 N N 4.384 123.002 118.700 -0.137 0.000 2.434 299 N HA 0.072 4.812 4.740 0.000 0.000 0.268 299 N C -1.852 173.603 175.510 -0.090 0.000 1.256 299 N CA -1.123 51.819 53.050 -0.180 0.000 0.914 299 N CB 0.878 39.125 38.487 -0.400 0.000 1.088 299 N HN 0.307 nan 8.380 nan 0.000 0.478 300 P HA -0.051 nan 4.420 nan 0.000 0.220 300 P C 0.765 178.086 177.300 0.034 0.000 1.148 300 P CA 0.808 63.909 63.100 0.001 0.000 0.803 300 P CB 0.147 31.874 31.700 0.045 0.000 0.782 301 A N 0.214 123.066 122.820 0.054 0.000 2.139 301 A HA -0.189 4.131 4.320 0.000 0.000 0.221 301 A C 1.995 179.699 177.584 0.200 0.000 1.159 301 A CA 1.585 53.718 52.037 0.159 0.000 0.662 301 A CB -1.544 17.596 19.000 0.233 0.000 0.796 301 A HN 0.435 nan 8.150 nan 0.000 0.463 302 I N -3.499 117.148 120.570 0.128 0.000 3.228 302 I HA 0.153 4.323 4.170 0.000 0.000 0.279 302 I C 0.168 176.266 176.117 -0.032 0.000 1.221 302 I CA -0.154 61.211 61.300 0.109 0.000 1.458 302 I CB -0.164 37.907 38.000 0.117 0.000 1.105 302 I HN -0.114 nan 8.210 nan 0.000 0.445 303 V N 4.223 124.055 119.914 -0.136 0.000 2.509 303 V HA 0.199 4.319 4.120 0.000 0.000 0.297 303 V C 1.525 177.269 176.094 -0.584 0.000 1.014 303 V CA 1.046 63.117 62.300 -0.382 0.000 1.127 303 V CB -0.443 31.062 31.823 -0.530 0.000 0.925 303 V HN 0.765 nan 8.190 nan 0.000 0.480 304 G N 3.861 112.404 108.800 -0.428 0.000 2.225 304 G HA2 -0.224 3.737 3.960 0.000 0.000 0.267 304 G HA3 -0.224 3.737 3.960 0.000 0.000 0.267 304 G C 0.180 175.027 174.900 -0.089 0.000 1.024 304 G CA 0.149 45.077 45.100 -0.287 0.000 0.784 304 G HN 0.547 nan 8.290 nan 0.000 0.507 305 K N 0.411 120.761 120.400 -0.083 0.000 2.123 305 K HA 0.652 4.972 4.320 0.000 0.000 0.248 305 K C 0.928 177.529 176.600 0.002 0.000 0.969 305 K CA 0.004 56.251 56.287 -0.067 0.000 0.882 305 K CB 1.487 33.913 32.500 -0.124 0.000 1.080 305 K HN 0.518 nan 8.250 nan 0.000 0.441 306 S N -0.547 115.176 115.700 0.037 0.000 2.600 306 S HA 0.064 4.534 4.470 0.000 0.000 0.265 306 S C 1.478 176.124 174.600 0.076 0.000 1.325 306 S CA -0.626 57.609 58.200 0.059 0.000 1.002 306 S CB 0.690 63.936 63.200 0.077 0.000 0.921 306 S HN 0.243 nan 8.310 nan 0.000 0.554 307 V N 1.850 121.790 119.914 0.043 0.000 2.332 307 V HA -0.174 3.947 4.120 0.000 0.000 0.248 307 V C 2.850 178.959 176.094 0.024 0.000 1.055 307 V CA 2.016 64.333 62.300 0.029 0.000 1.038 307 V CB -0.967 30.860 31.823 0.007 0.000 0.651 307 V HN 0.816 nan 8.190 nan 0.000 0.450 308 Q N -0.797 119.019 119.800 0.026 0.000 2.119 308 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 308 Q C 2.145 178.157 176.000 0.020 0.000 0.972 308 Q CA 2.061 57.867 55.803 0.006 0.000 0.847 308 Q CB -0.553 28.188 28.738 0.006 0.000 0.903 308 Q HN 0.852 nan 8.270 nan 0.000 0.433 309 H N 0.415 119.479 119.070 -0.011 0.000 2.321 309 H HA -0.037 4.520 4.556 0.000 0.000 0.300 309 H C 2.022 177.335 175.328 -0.025 0.000 1.087 309 H CA 1.722 57.766 56.048 -0.006 0.000 1.319 309 H CB -0.040 29.737 29.762 0.024 0.000 1.379 309 H HN 0.120 nan 8.280 nan 0.000 0.501 310 I N 0.207 120.865 120.570 0.147 0.000 2.202 310 I HA -0.247 3.924 4.170 0.000 0.000 0.242 310 I C 2.759 178.835 176.117 -0.068 0.000 1.091 310 I CA 0.945 62.287 61.300 0.071 0.000 1.368 310 I CB -0.452 37.612 38.000 0.105 0.000 1.058 310 I HN 0.434 nan 8.210 nan 0.000 0.410 311 A N 0.849 123.637 122.820 -0.054 0.000 1.883 311 A HA -0.302 4.018 4.320 0.000 0.000 0.217 311 A C 2.208 179.703 177.584 -0.149 0.000 1.186 311 A CA 2.323 54.309 52.037 -0.086 0.000 0.624 311 A CB -1.076 17.884 19.000 -0.068 0.000 0.822 311 A HN 0.574 nan 8.150 nan 0.000 0.444 312 N N 0.064 118.664 118.700 -0.167 0.000 2.120 312 N HA -0.131 4.610 4.740 0.000 0.000 0.188 312 N C 1.829 177.175 175.510 -0.273 0.000 1.024 312 N CA 1.554 54.485 53.050 -0.199 0.000 0.852 312 N CB -0.218 38.145 38.487 -0.207 0.000 1.003 312 N HN 0.520 nan 8.380 nan 0.000 0.424 313 L N 0.752 121.754 121.223 -0.367 0.000 2.042 313 L HA -0.134 4.206 4.340 0.000 0.000 0.210 313 L C 2.419 178.771 176.870 -0.863 0.000 1.076 313 L CA 1.410 55.915 54.840 -0.558 0.000 0.749 313 L CB -0.487 41.240 42.059 -0.553 0.000 0.893 313 L HN 0.223 nan 8.230 nan 0.000 0.432 314 A N -0.596 121.793 122.820 -0.719 0.000 2.238 314 A HA 0.259 4.579 4.320 0.000 0.000 0.208 314 A C 1.662 179.098 177.584 -0.246 0.000 1.177 314 A CA 0.720 52.435 52.037 -0.537 0.000 0.804 314 A CB -0.446 18.386 19.000 -0.280 0.000 0.823 314 A HN 0.556 nan 8.150 nan 0.000 0.482 315 G N -1.074 107.598 108.800 -0.214 0.000 2.160 315 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 315 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 315 G C -0.030 174.820 174.900 -0.082 0.000 1.022 315 G CA 0.413 45.441 45.100 -0.119 0.000 0.741 315 G HN 0.451 nan 8.290 nan 0.000 0.508 316 L N 0.035 121.203 121.223 -0.091 0.000 2.360 316 L HA 0.696 5.036 4.340 0.000 0.000 0.271 316 L C 0.318 177.150 176.870 -0.063 0.000 1.057 316 L CA -0.697 54.110 54.840 -0.056 0.000 0.803 316 L CB 1.923 43.959 42.059 -0.038 0.000 1.207 316 L HN 0.085 nan 8.230 nan 0.000 0.445 317 T N 1.819 116.343 114.554 -0.050 0.000 2.833 317 T HA 0.513 4.864 4.350 0.000 0.000 0.297 317 T C -0.463 174.177 174.700 -0.099 0.000 1.015 317 T CA -0.330 61.730 62.100 -0.066 0.000 0.963 317 T CB 1.415 70.254 68.868 -0.048 0.000 0.955 317 T HN 0.175 nan 8.240 nan 0.000 0.449 318 V N 5.449 125.270 119.914 -0.154 0.000 2.735 318 V HA 0.462 4.582 4.120 0.000 0.000 0.310 318 V C -2.178 173.752 176.094 -0.273 0.000 1.061 318 V CA -2.333 59.775 62.300 -0.320 0.000 0.913 318 V CB 2.046 33.690 31.823 -0.299 0.000 1.005 318 V HN 0.641 nan 8.190 nan 0.000 0.428 319 P HA -0.009 nan 4.420 nan 0.000 0.264 319 P C 0.572 177.800 177.300 -0.120 0.000 1.173 319 P CA 0.437 63.432 63.100 -0.176 0.000 0.761 319 P CB 0.562 32.172 31.700 -0.149 0.000 0.794 320 A N 3.157 125.935 122.820 -0.070 0.000 1.969 320 A HA -0.168 4.152 4.320 0.000 0.000 0.218 320 A C 1.292 178.857 177.584 -0.033 0.000 1.169 320 A CA 1.857 53.866 52.037 -0.046 0.000 0.635 320 A CB -0.788 18.194 19.000 -0.031 0.000 0.810 320 A HN 0.653 nan 8.150 nan 0.000 0.445 321 D N -0.480 119.904 120.400 -0.027 0.000 2.368 321 D HA 0.410 5.050 4.640 0.000 0.000 0.218 321 D C 0.448 176.747 176.300 -0.002 0.000 1.112 321 D CA 0.277 54.271 54.000 -0.011 0.000 0.834 321 D CB -0.589 40.210 40.800 -0.003 0.000 0.953 321 D HN 0.327 nan 8.370 nan 0.000 0.505 322 A N 0.680 123.490 122.820 -0.016 0.000 2.524 322 A HA 0.245 4.565 4.320 0.000 0.000 0.250 322 A C 1.175 178.765 177.584 0.011 0.000 1.078 322 A CA -0.262 51.778 52.037 0.005 0.000 0.761 322 A CB 0.326 19.305 19.000 -0.036 0.000 1.012 322 A HN 0.206 nan 8.150 nan 0.000 0.500 323 R N 1.062 121.579 120.500 0.029 0.000 2.195 323 R HA 0.202 4.542 4.340 0.000 0.000 0.197 323 R C 0.068 176.378 176.300 0.016 0.000 0.990 323 R CA 1.152 57.266 56.100 0.025 0.000 1.048 323 R CB 0.344 30.668 30.300 0.040 0.000 0.997 323 R HN 0.768 nan 8.270 nan 0.000 0.502 324 V N -1.602 118.313 119.914 0.002 0.000 3.049 324 V HA 0.475 4.595 4.120 0.000 0.000 0.309 324 V C -0.797 175.250 176.094 -0.079 0.000 1.148 324 V CA -1.289 60.987 62.300 -0.040 0.000 0.990 324 V CB 2.219 33.998 31.823 -0.073 0.000 1.039 324 V HN -0.069 nan 8.190 nan 0.000 0.430 325 L N 3.836 125.009 121.223 -0.082 0.000 2.276 325 L HA 0.625 4.965 4.340 0.000 0.000 0.286 325 L C -0.501 176.206 176.870 -0.272 0.000 1.061 325 L CA -0.264 54.507 54.840 -0.115 0.000 0.807 325 L CB 1.233 43.279 42.059 -0.021 0.000 1.177 325 L HN 0.547 nan 8.230 nan 0.000 0.429 326 I N 2.750 123.034 120.570 -0.476 0.000 2.465 326 I HA 0.641 4.811 4.170 0.000 0.000 0.291 326 I C -0.216 175.556 176.117 -0.575 0.000 1.014 326 I CA -0.544 60.355 61.300 -0.669 0.000 1.093 326 I CB 2.099 39.318 38.000 -1.302 0.000 1.267 326 I HN 0.632 nan 8.210 nan 0.000 0.431 327 A N 5.327 127.813 122.820 -0.556 0.000 2.356 327 A HA 0.532 4.852 4.320 0.000 0.000 0.310 327 A C -0.512 176.834 177.584 -0.397 0.000 1.075 327 A CA -0.624 51.074 52.037 -0.565 0.000 0.746 327 A CB 0.934 19.252 19.000 -1.136 0.000 1.221 327 A HN 0.738 nan 8.150 nan 0.000 0.443 328 E N 0.951 121.039 120.200 -0.188 0.000 2.384 328 E HA 0.291 4.641 4.350 0.000 0.000 0.266 328 E C -0.580 175.916 176.600 -0.174 0.000 1.012 328 E CA 0.213 56.571 56.400 -0.069 0.000 0.901 328 E CB 0.870 30.586 29.700 0.026 0.000 0.967 328 E HN 0.552 nan 8.360 nan 0.000 0.435 329 E N 0.667 120.699 120.200 -0.279 0.000 2.314 329 E HA 0.200 4.550 4.350 0.000 0.000 0.272 329 E C -0.305 176.144 176.600 -0.252 0.000 0.884 329 E CA -0.470 55.722 56.400 -0.346 0.000 0.753 329 E CB 1.511 30.837 29.700 -0.624 0.000 1.213 329 E HN 0.425 nan 8.360 nan 0.000 0.432 330 T N -0.433 114.120 114.554 -0.002 0.000 2.964 330 T HA 0.300 4.650 4.350 0.000 0.000 0.249 330 T C 0.367 175.207 174.700 0.232 0.000 1.000 330 T CA -0.116 62.073 62.100 0.147 0.000 0.992 330 T CB 0.020 68.941 68.868 0.088 0.000 1.087 330 T HN 0.359 nan 8.240 nan 0.000 0.489 331 K N 0.792 121.307 120.400 0.192 0.000 2.280 331 K HA 0.817 5.138 4.320 0.000 0.000 0.234 331 K C -1.384 175.313 176.600 0.162 0.000 1.028 331 K CA -1.024 55.346 56.287 0.139 0.000 0.882 331 K CB 2.191 34.727 32.500 0.060 0.000 1.194 331 K HN -0.015 nan 8.250 nan 0.000 0.458 332 V N -0.602 119.315 119.914 0.006 0.000 2.808 332 V HA 0.744 4.865 4.120 0.000 0.000 0.308 332 V C -0.336 175.588 176.094 -0.283 0.000 1.099 332 V CA -0.258 61.970 62.300 -0.119 0.000 0.920 332 V CB 1.625 33.313 31.823 -0.225 0.000 1.014 332 V HN 1.145 nan 8.190 nan 0.000 0.425 333 G N 2.020 110.661 108.800 -0.266 0.000 2.336 333 G HA2 0.564 4.524 3.960 0.000 0.000 0.300 333 G HA3 0.564 4.524 3.960 0.000 0.000 0.300 333 G C 0.247 175.131 174.900 -0.027 0.000 1.375 333 G CA 0.222 45.212 45.100 -0.183 0.000 0.885 333 G HN 1.117 nan 8.290 nan 0.000 0.599 334 A N -0.449 122.394 122.820 0.039 0.000 2.015 334 A HA 0.145 4.465 4.320 0.000 0.000 0.219 334 A C 1.811 179.398 177.584 0.005 0.000 1.163 334 A CA 1.856 53.916 52.037 0.039 0.000 0.646 334 A CB -0.241 18.792 19.000 0.055 0.000 0.806 334 A HN 0.489 nan 8.150 nan 0.000 0.448 335 K N -0.380 120.018 120.400 -0.003 0.000 2.417 335 K HA 0.208 4.528 4.320 0.000 0.000 0.196 335 K C -0.616 175.965 176.600 -0.031 0.000 1.023 335 K CA 0.005 56.282 56.287 -0.016 0.000 1.122 335 K CB 0.371 32.866 32.500 -0.008 0.000 0.850 335 K HN 0.290 nan 8.250 nan 0.000 0.521 336 I N 2.617 123.169 120.570 -0.029 0.000 2.555 336 I HA 0.127 4.297 4.170 0.000 0.000 0.275 336 I C -1.883 174.203 176.117 -0.052 0.000 1.082 336 I CA -2.554 58.730 61.300 -0.027 0.000 1.167 336 I CB 0.845 38.852 38.000 0.012 0.000 1.312 336 I HN -0.189 nan 8.210 nan 0.000 0.493 337 P HA -0.169 nan 4.420 nan 0.000 0.218 337 P C 1.259 178.461 177.300 -0.162 0.000 1.149 337 P CA 1.503 64.483 63.100 -0.201 0.000 0.817 337 P CB 0.201 31.698 31.700 -0.339 0.000 0.785 338 Y N 1.336 121.638 120.300 0.003 0.000 2.352 338 Y HA -0.079 4.472 4.550 0.001 0.000 0.292 338 Y C 2.633 178.558 175.900 0.041 0.000 1.136 338 Y CA 1.283 59.379 58.100 -0.006 0.000 1.227 338 Y CB -1.408 37.017 38.460 -0.059 0.000 0.991 338 Y HN 0.110 nan 8.280 nan 0.000 0.545 339 S N -0.092 115.723 115.700 0.191 0.000 2.650 339 S HA 0.147 4.617 4.470 0.000 0.000 0.219 339 S C 0.598 175.267 174.600 0.115 0.000 0.960 339 S CA -0.326 57.993 58.200 0.198 0.000 0.925 339 S CB -0.175 63.123 63.200 0.163 0.000 0.775 339 S HN 0.235 nan 8.310 nan 0.000 0.525 340 R N 1.027 121.576 120.500 0.082 0.000 2.939 340 R HA 0.432 4.773 4.340 0.000 0.000 0.254 340 R C -0.782 175.542 176.300 0.041 0.000 1.123 340 R CA -1.016 55.114 56.100 0.050 0.000 1.020 340 R CB 0.768 31.082 30.300 0.023 0.000 1.206 340 R HN 0.502 nan 8.270 nan 0.000 0.491 341 E N 1.531 121.744 120.200 0.022 0.000 2.324 341 E HA 0.084 4.434 4.350 0.000 0.000 0.271 341 E C -1.055 175.545 176.600 -0.000 0.000 1.028 341 E CA 0.004 56.407 56.400 0.006 0.000 0.890 341 E CB 0.617 30.311 29.700 -0.010 0.000 1.004 341 E HN 0.263 nan 8.360 nan 0.000 0.431 342 K N 4.513 124.914 120.400 0.003 0.000 2.575 342 K HA 0.243 4.563 4.320 0.000 0.000 0.236 342 K C -0.669 175.921 176.600 -0.017 0.000 0.976 342 K CA -0.365 55.923 56.287 0.002 0.000 0.985 342 K CB 1.034 33.559 32.500 0.041 0.000 1.198 342 K HN 0.565 nan 8.250 nan 0.000 0.464 343 L N 3.243 124.437 121.223 -0.048 0.000 2.376 343 L HA 0.285 4.625 4.340 0.000 0.000 0.250 343 L C -0.018 176.796 176.870 -0.093 0.000 1.335 343 L CA -0.138 54.656 54.840 -0.078 0.000 1.214 343 L CB -0.424 41.564 42.059 -0.118 0.000 1.395 343 L HN 0.694 nan 8.230 nan 0.000 0.424 344 A N 2.667 125.459 122.820 -0.048 0.000 2.586 344 A HA 0.630 4.950 4.320 0.000 0.000 0.291 344 A C -2.684 174.896 177.584 -0.006 0.000 1.062 344 A CA -0.859 51.159 52.037 -0.031 0.000 0.666 344 A CB 1.333 20.331 19.000 -0.004 0.000 1.281 344 A HN 0.101 nan 8.150 nan 0.000 0.421 345 P HA 0.376 nan 4.420 nan 0.000 0.220 345 P C -0.959 176.337 177.300 -0.006 0.000 1.806 345 P CA 0.488 63.590 63.100 0.002 0.000 0.976 345 P CB -0.820 30.883 31.700 0.005 0.000 1.952 346 I N 1.333 121.905 120.570 0.003 0.000 2.466 346 I HA 0.392 4.563 4.170 0.000 0.000 0.289 346 I C -0.026 176.085 176.117 -0.010 0.000 1.026 346 I CA -0.927 60.376 61.300 0.004 0.000 1.078 346 I CB 2.329 40.379 38.000 0.084 0.000 1.249 346 I HN -0.120 nan 8.210 nan 0.000 0.429 347 L N 5.053 126.221 121.223 -0.092 0.000 2.362 347 L HA 0.761 5.101 4.340 0.000 0.000 0.271 347 L C 0.215 176.993 176.870 -0.155 0.000 1.002 347 L CA -0.626 54.157 54.840 -0.096 0.000 0.818 347 L CB 2.089 44.053 42.059 -0.159 0.000 1.298 347 L HN 0.702 nan 8.230 nan 0.000 0.420 348 A N 2.351 125.126 122.820 -0.075 0.000 2.287 348 A HA 0.588 4.908 4.320 0.000 0.000 0.273 348 A C -1.147 176.375 177.584 -0.105 0.000 1.091 348 A CA -0.029 51.902 52.037 -0.177 0.000 0.817 348 A CB 0.517 19.446 19.000 -0.120 0.000 1.069 348 A HN 0.555 nan 8.150 nan 0.000 0.492 349 F N 1.035 120.772 119.950 -0.356 0.000 2.659 349 F HA 0.575 5.103 4.527 0.000 0.000 0.342 349 F C -1.552 174.128 175.800 -0.199 0.000 1.168 349 F CA -0.386 57.508 58.000 -0.177 0.000 1.003 349 F CB 1.040 39.973 39.000 -0.111 0.000 1.267 349 F HN 0.528 nan 8.300 nan 0.000 0.463 350 Y N 2.677 122.833 120.300 -0.240 0.000 2.420 350 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 350 Y C 0.257 176.056 175.900 -0.168 0.000 1.094 350 Y CA -0.738 57.293 58.100 -0.116 0.000 1.126 350 Y CB 2.211 40.624 38.460 -0.079 0.000 1.217 350 Y HN 0.378 nan 8.280 nan 0.000 0.462 351 T N 2.494 117.139 114.554 0.152 0.000 2.792 351 T HA 0.764 5.115 4.350 0.000 0.000 0.280 351 T C -0.621 174.141 174.700 0.103 0.000 0.990 351 T CA -0.733 61.437 62.100 0.115 0.000 0.960 351 T CB 0.979 69.934 68.868 0.144 0.000 0.939 351 T HN 0.721 nan 8.240 nan 0.000 0.439 352 A N 2.114 124.986 122.820 0.087 0.000 2.355 352 A HA 0.693 5.013 4.320 0.000 0.000 0.324 352 A C 0.951 178.576 177.584 0.070 0.000 1.117 352 A CA -0.685 51.380 52.037 0.046 0.000 0.785 352 A CB 0.873 19.865 19.000 -0.012 0.000 1.254 352 A HN 0.691 nan 8.150 nan 0.000 0.453 353 E N 0.384 120.607 120.200 0.037 0.000 2.107 353 E HA -0.007 4.344 4.350 0.000 0.000 0.191 353 E C 0.994 177.632 176.600 0.062 0.000 0.982 353 E CA 1.846 58.273 56.400 0.045 0.000 0.809 353 E CB -0.207 29.504 29.700 0.018 0.000 0.756 353 E HN 0.857 nan 8.360 nan 0.000 0.459 354 T N -3.260 111.311 114.554 0.029 0.000 2.864 354 T HA 0.258 4.609 4.350 0.000 0.000 0.289 354 T C 0.894 175.640 174.700 0.076 0.000 1.082 354 T CA -0.782 61.341 62.100 0.039 0.000 1.009 354 T CB 0.784 69.583 68.868 -0.116 0.000 1.234 354 T HN 0.260 nan 8.240 nan 0.000 0.526 355 W N 0.349 121.738 121.300 0.147 0.000 2.425 355 W HA -0.025 4.635 4.660 0.000 0.000 0.277 355 W C 1.016 177.562 176.519 0.044 0.000 1.231 355 W CA 0.924 58.370 57.345 0.167 0.000 1.248 355 W CB -1.004 28.663 29.460 0.346 0.000 1.117 355 W HN 0.655 nan 8.180 nan 0.000 0.568 356 Q N 1.144 120.485 119.800 -0.764 0.000 2.123 356 Q HA -0.154 4.186 4.340 0.000 0.000 0.199 356 Q C 2.201 177.982 176.000 -0.366 0.000 0.966 356 Q CA 1.994 57.349 55.803 -0.747 0.000 0.845 356 Q CB -0.514 27.676 28.738 -0.914 0.000 0.907 356 Q HN 0.452 nan 8.270 nan 0.000 0.439 357 E N 0.234 120.267 120.200 -0.279 0.000 2.106 357 E HA -0.157 4.193 4.350 0.000 0.000 0.192 357 E C 1.745 178.224 176.600 -0.201 0.000 0.984 357 E CA 0.885 57.171 56.400 -0.191 0.000 0.806 357 E CB -0.041 29.583 29.700 -0.126 0.000 0.750 357 E HN 0.378 nan 8.360 nan 0.000 0.458 358 A N 0.628 123.300 122.820 -0.247 0.000 1.930 358 A HA -0.179 4.141 4.320 0.000 0.000 0.217 358 A C 2.465 179.850 177.584 -0.332 0.000 1.175 358 A CA 1.246 53.053 52.037 -0.384 0.000 0.627 358 A CB -1.106 17.328 19.000 -0.943 0.000 0.815 358 A HN 0.597 nan 8.150 nan 0.000 0.443 359 C N -0.145 118.985 119.300 -0.283 0.000 2.436 359 C HA -0.095 4.365 4.460 0.000 0.000 0.277 359 C C 2.535 177.326 174.990 -0.332 0.000 1.241 359 C CA 1.624 60.366 59.018 -0.459 0.000 1.721 359 C CB -1.081 26.386 27.740 -0.455 0.000 2.043 359 C HN 0.628 nan 8.230 nan 0.000 0.472 360 E N 0.638 120.689 120.200 -0.247 0.000 2.077 360 E HA -0.198 4.152 4.350 0.000 0.000 0.193 360 E C 2.004 178.505 176.600 -0.166 0.000 0.989 360 E CA 1.312 57.605 56.400 -0.178 0.000 0.800 360 E CB -0.811 28.802 29.700 -0.145 0.000 0.746 360 E HN 0.715 nan 8.360 nan 0.000 0.452 361 L N 1.153 122.258 121.223 -0.197 0.000 2.083 361 L HA -0.099 4.241 4.340 0.000 0.000 0.209 361 L C 2.189 178.905 176.870 -0.256 0.000 1.083 361 L CA 1.577 56.280 54.840 -0.229 0.000 0.752 361 L CB -0.407 41.487 42.059 -0.276 0.000 0.899 361 L HN -0.101 nan 8.230 nan 0.000 0.433 362 S N -0.637 114.915 115.700 -0.246 0.000 2.368 362 S HA -0.165 4.305 4.470 0.000 0.000 0.225 362 S C 1.907 176.369 174.600 -0.230 0.000 1.030 362 S CA 1.821 59.893 58.200 -0.215 0.000 0.999 362 S CB -0.305 62.795 63.200 -0.167 0.000 0.844 362 S HN 0.459 nan 8.310 nan 0.000 0.459 363 M N 1.002 120.450 119.600 -0.253 0.000 2.080 363 M HA -0.168 4.313 4.480 0.000 0.000 0.260 363 M C 2.074 178.254 176.300 -0.200 0.000 1.068 363 M CA 1.579 56.686 55.300 -0.322 0.000 1.109 363 M CB -0.575 31.910 32.600 -0.191 0.000 1.342 363 M HN 0.182 nan 8.290 nan 0.000 0.405 364 D N 0.665 121.041 120.400 -0.040 0.000 2.144 364 D HA -0.102 4.538 4.640 0.000 0.000 0.199 364 D C 1.713 178.086 176.300 0.122 0.000 0.984 364 D CA 1.227 55.289 54.000 0.104 0.000 0.834 364 D CB -0.041 40.783 40.800 0.040 0.000 0.955 364 D HN 0.305 nan 8.370 nan 0.000 0.465 365 I N -0.106 120.433 120.570 -0.050 0.000 2.142 365 I HA -0.257 3.913 4.170 0.000 0.000 0.240 365 I C 2.403 178.527 176.117 0.011 0.000 1.078 365 I CA 0.787 62.059 61.300 -0.046 0.000 1.343 365 I CB -0.206 37.714 38.000 -0.134 0.000 1.046 365 I HN 0.070 nan 8.210 nan 0.000 0.405 366 L N -0.914 120.255 121.223 -0.089 0.000 2.093 366 L HA -0.223 4.118 4.340 0.000 0.000 0.208 366 L C 2.570 179.403 176.870 -0.062 0.000 1.085 366 L CA 1.203 55.968 54.840 -0.125 0.000 0.755 366 L CB -0.633 41.270 42.059 -0.260 0.000 0.904 366 L HN 0.209 nan 8.230 nan 0.000 0.435 367 Y N -0.634 119.678 120.300 0.020 0.000 2.293 367 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 367 Y C 2.627 178.489 175.900 -0.063 0.000 1.137 367 Y CA 1.054 59.135 58.100 -0.031 0.000 1.202 367 Y CB -0.777 37.642 38.460 -0.067 0.000 0.990 367 Y HN 0.225 nan 8.280 nan 0.000 0.537 368 H N -0.948 118.199 119.070 0.129 0.000 2.403 368 H HA 0.088 4.645 4.556 0.000 0.000 0.298 368 H C 0.327 175.690 175.328 0.059 0.000 1.059 368 H CA 1.337 57.431 56.048 0.076 0.000 1.363 368 H CB 0.446 30.241 29.762 0.053 0.000 1.410 368 H HN 0.202 nan 8.280 nan 0.000 0.528 369 E N -1.657 118.641 120.200 0.163 0.000 2.388 369 E HA 0.362 4.713 4.350 0.000 0.000 0.289 369 E C -0.305 176.335 176.600 0.067 0.000 0.944 369 E CA 0.188 56.648 56.400 0.100 0.000 0.792 369 E CB 1.128 30.883 29.700 0.091 0.000 1.239 369 E HN 0.325 nan 8.360 nan 0.000 0.412 370 G N 1.970 110.808 108.800 0.063 0.000 2.176 370 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 370 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 370 G C 0.372 175.306 174.900 0.058 0.000 0.986 370 G CA -0.046 45.088 45.100 0.057 0.000 0.643 370 G HN 0.903 nan 8.290 nan 0.000 0.522 371 A N -0.005 122.838 122.820 0.039 0.000 2.540 371 A HA 0.596 4.917 4.320 0.000 0.000 0.239 371 A C 2.128 179.741 177.584 0.048 0.000 1.061 371 A CA 2.243 54.290 52.037 0.017 0.000 0.758 371 A CB -0.123 18.918 19.000 0.067 0.000 0.991 371 A HN 2.414 nan 8.150 nan 0.000 0.502 372 G N 0.268 109.086 108.800 0.030 0.000 2.225 372 G HA2 -0.285 3.676 3.960 0.000 0.000 0.254 372 G HA3 -0.285 3.676 3.960 0.000 0.000 0.254 372 G C 0.874 175.793 174.900 0.033 0.000 0.988 372 G CA 0.907 46.022 45.100 0.025 0.000 0.625 372 G HN 1.048 nan 8.290 nan 0.000 0.527 373 H N 0.613 119.681 119.070 -0.003 0.000 2.599 373 H HA 0.466 5.022 4.556 0.000 0.000 0.330 373 H C 0.376 175.701 175.328 -0.005 0.000 1.312 373 H CA 1.720 57.769 56.048 0.002 0.000 1.985 373 H CB 0.345 30.111 29.762 0.007 0.000 1.570 373 H HN 0.242 nan 8.280 nan 0.000 0.647 374 T N 1.141 115.854 114.554 0.265 0.000 2.893 374 T HA 0.519 4.870 4.350 0.000 0.000 0.293 374 T C -1.018 173.715 174.700 0.055 0.000 1.027 374 T CA -0.546 61.641 62.100 0.146 0.000 0.988 374 T CB 1.964 70.891 68.868 0.099 0.000 1.043 374 T HN 0.318 nan 8.240 nan 0.000 0.461 375 L N 3.023 124.276 121.223 0.050 0.000 2.434 375 L HA 0.783 5.123 4.340 0.000 0.000 0.260 375 L C -1.905 174.994 176.870 0.047 0.000 0.983 375 L CA -0.914 53.959 54.840 0.056 0.000 0.820 375 L CB 1.540 43.647 42.059 0.080 0.000 1.361 375 L HN 0.578 nan 8.230 nan 0.000 0.410 376 I N 4.739 125.336 120.570 0.046 0.000 2.493 376 I HA 0.516 4.686 4.170 0.000 0.000 0.298 376 I C -0.589 175.513 176.117 -0.025 0.000 0.998 376 I CA -0.230 61.052 61.300 -0.030 0.000 1.137 376 I CB 1.829 39.800 38.000 -0.047 0.000 1.310 376 I HN 0.451 nan 8.210 nan 0.000 0.445 377 I N 4.817 125.284 120.570 -0.172 0.000 2.499 377 I HA 0.395 4.566 4.170 0.000 0.000 0.288 377 I C -1.173 174.693 176.117 -0.418 0.000 1.048 377 I CA -0.460 60.706 61.300 -0.223 0.000 1.062 377 I CB 0.994 38.833 38.000 -0.268 0.000 1.238 377 I HN 0.539 nan 8.210 nan 0.000 0.426 378 H N 5.467 124.423 119.070 -0.190 0.000 2.504 378 H HA 0.562 5.118 4.556 0.000 0.000 0.322 378 H C -0.876 174.287 175.328 -0.276 0.000 1.055 378 H CA -0.385 55.559 56.048 -0.172 0.000 1.231 378 H CB 1.856 31.547 29.762 -0.118 0.000 1.417 378 H HN 0.532 nan 8.280 nan 0.000 0.472 379 S N 2.003 117.625 115.700 -0.131 0.000 2.580 379 S HA 0.096 4.566 4.470 0.000 0.000 0.281 379 S C -0.202 174.323 174.600 -0.124 0.000 1.129 379 S CA -0.644 57.446 58.200 -0.184 0.000 0.862 379 S CB 1.302 64.338 63.200 -0.274 0.000 1.090 379 S HN 0.620 nan 8.310 nan 0.000 0.451 380 E N 1.303 121.434 120.200 -0.115 0.000 2.501 380 E HA 0.148 4.498 4.350 0.000 0.000 0.201 380 E C -0.680 175.858 176.600 -0.102 0.000 1.016 380 E CA -0.059 56.288 56.400 -0.090 0.000 0.920 380 E CB 0.346 30.005 29.700 -0.069 0.000 1.023 380 E HN 0.542 nan 8.360 nan 0.000 0.474 381 D N 1.670 121.986 120.400 -0.140 0.000 2.411 381 D HA 0.027 4.667 4.640 0.000 0.000 0.225 381 D C 1.075 177.281 176.300 -0.156 0.000 1.156 381 D CA -0.088 53.820 54.000 -0.155 0.000 0.874 381 D CB 0.974 41.650 40.800 -0.207 0.000 1.034 381 D HN -0.081 nan 8.370 nan 0.000 0.502 382 K N 2.942 123.273 120.400 -0.115 0.000 2.103 382 K HA -0.153 4.167 4.320 0.000 0.000 0.207 382 K C 1.378 177.916 176.600 -0.103 0.000 1.048 382 K CA 1.200 57.431 56.287 -0.094 0.000 0.930 382 K CB 0.044 32.506 32.500 -0.065 0.000 0.716 382 K HN 0.324 nan 8.250 nan 0.000 0.444 383 E N 0.620 120.742 120.200 -0.130 0.000 2.072 383 E HA -0.065 4.285 4.350 0.000 0.000 0.190 383 E C 2.130 178.598 176.600 -0.219 0.000 0.982 383 E CA 1.299 57.614 56.400 -0.142 0.000 0.803 383 E CB -0.157 29.459 29.700 -0.140 0.000 0.755 383 E HN 0.378 nan 8.360 nan 0.000 0.453 384 I N 0.968 121.326 120.570 -0.353 0.000 2.202 384 I HA -0.251 3.919 4.170 0.000 0.000 0.242 384 I C 2.407 178.428 176.117 -0.161 0.000 1.091 384 I CA 0.855 61.872 61.300 -0.472 0.000 1.368 384 I CB -0.258 37.339 38.000 -0.672 0.000 1.058 384 I HN 0.051 nan 8.210 nan 0.000 0.410 385 I N 0.550 121.016 120.570 -0.173 0.000 2.151 385 I HA -0.362 3.809 4.170 0.000 0.000 0.243 385 I C 2.798 178.934 176.117 0.032 0.000 1.080 385 I CA 1.592 62.840 61.300 -0.086 0.000 1.339 385 I CB -0.434 37.502 38.000 -0.106 0.000 1.039 385 I HN 0.170 nan 8.210 nan 0.000 0.409 386 R N 0.617 121.117 120.500 0.001 0.000 2.081 386 R HA -0.171 4.169 4.340 0.000 0.000 0.235 386 R C 2.274 178.619 176.300 0.075 0.000 1.131 386 R CA 1.346 57.463 56.100 0.028 0.000 0.960 386 R CB -0.050 30.250 30.300 0.001 0.000 0.856 386 R HN 0.361 nan 8.270 nan 0.000 0.436 387 E N -0.261 119.998 120.200 0.097 0.000 2.051 387 E HA -0.208 4.142 4.350 0.000 0.000 0.192 387 E C 1.898 178.617 176.600 0.199 0.000 0.991 387 E CA 1.232 57.728 56.400 0.160 0.000 0.799 387 E CB -0.241 29.589 29.700 0.216 0.000 0.748 387 E HN 0.286 nan 8.360 nan 0.000 0.449 388 F N 1.208 121.185 119.950 0.045 0.000 2.095 388 F HA -0.188 4.340 4.527 0.000 0.000 0.298 388 F C 2.558 178.370 175.800 0.020 0.000 1.104 388 F CA 1.183 59.211 58.000 0.048 0.000 1.232 388 F CB -0.917 38.117 39.000 0.058 0.000 0.987 388 F HN -0.008 nan 8.300 nan 0.000 0.475 389 A N -0.159 122.774 122.820 0.189 0.000 1.940 389 A HA -0.162 4.158 4.320 0.000 0.000 0.219 389 A C 2.159 179.777 177.584 0.056 0.000 1.176 389 A CA 1.630 53.724 52.037 0.094 0.000 0.631 389 A CB -1.079 17.959 19.000 0.063 0.000 0.814 389 A HN 0.423 nan 8.150 nan 0.000 0.446 390 L N -2.304 118.951 121.223 0.054 0.000 2.558 390 L HA 0.068 4.408 4.340 0.000 0.000 0.225 390 L C 2.046 178.925 176.870 0.015 0.000 1.128 390 L CA 0.839 55.698 54.840 0.033 0.000 0.868 390 L CB 0.010 42.091 42.059 0.037 0.000 1.006 390 L HN 0.306 nan 8.230 nan 0.000 0.454 391 K N -1.352 119.044 120.400 -0.006 0.000 2.511 391 K HA 0.147 4.467 4.320 0.000 0.000 0.206 391 K C 0.104 176.648 176.600 -0.094 0.000 1.333 391 K CA -0.295 55.964 56.287 -0.046 0.000 0.957 391 K CB 0.810 33.269 32.500 -0.068 0.000 1.172 391 K HN -0.114 nan 8.250 nan 0.000 0.547 392 K N 3.183 123.512 120.400 -0.118 0.000 2.412 392 K HA 0.062 4.383 4.320 0.000 0.000 0.284 392 K C -2.345 174.192 176.600 -0.105 0.000 1.046 392 K CA -1.230 54.968 56.287 -0.148 0.000 0.999 392 K CB 0.341 32.788 32.500 -0.089 0.000 0.941 392 K HN 0.053 nan 8.250 nan 0.000 0.474 393 P HA -0.002 nan 4.420 nan 0.000 0.231 393 P C -0.194 177.057 177.300 -0.081 0.000 1.756 393 P CA -0.095 62.931 63.100 -0.123 0.000 0.990 393 P CB -0.210 31.338 31.700 -0.252 0.000 1.973 394 V N -1.918 117.975 119.914 -0.035 0.000 3.155 394 V HA 0.590 4.711 4.120 0.000 0.000 0.313 394 V C 0.909 177.007 176.094 0.006 0.000 1.162 394 V CA -0.645 61.655 62.300 -0.000 0.000 1.048 394 V CB 1.535 33.370 31.823 0.020 0.000 1.092 394 V HN -0.073 nan 8.190 nan 0.000 0.447 395 S N 0.018 115.724 115.700 0.009 0.000 2.506 395 S HA 0.255 4.725 4.470 0.000 0.000 0.219 395 S C 0.545 175.145 174.600 0.001 0.000 1.031 395 S CA 0.072 58.269 58.200 -0.004 0.000 0.911 395 S CB -0.097 63.087 63.200 -0.028 0.000 0.812 395 S HN 0.890 nan 8.310 nan 0.000 0.497 396 R N 1.026 121.537 120.500 0.017 0.000 2.483 396 R HA 0.621 4.961 4.340 0.000 0.000 0.303 396 R C -1.572 174.744 176.300 0.027 0.000 0.987 396 R CA -0.527 55.584 56.100 0.018 0.000 0.881 396 R CB 0.930 31.241 30.300 0.018 0.000 1.177 396 R HN 0.129 nan 8.270 nan 0.000 0.451 397 L N 5.141 126.374 121.223 0.017 0.000 2.298 397 L HA 0.472 4.812 4.340 0.000 0.000 0.284 397 L C -1.250 175.614 176.870 -0.010 0.000 1.013 397 L CA -0.908 53.946 54.840 0.023 0.000 0.824 397 L CB 1.187 43.276 42.059 0.049 0.000 1.221 397 L HN 0.643 nan 8.230 nan 0.000 0.418 398 L N 5.797 127.000 121.223 -0.034 0.000 2.295 398 L HA 0.593 4.934 4.340 0.000 0.000 0.285 398 L C -0.677 176.106 176.870 -0.146 0.000 1.035 398 L CA -0.868 53.922 54.840 -0.084 0.000 0.806 398 L CB 1.799 43.804 42.059 -0.091 0.000 1.214 398 L HN 0.273 nan 8.230 nan 0.000 0.426 399 V N 2.866 122.687 119.914 -0.155 0.000 2.444 399 V HA 0.292 4.412 4.120 0.000 0.000 0.294 399 V C -0.187 175.788 176.094 -0.197 0.000 1.022 399 V CA -0.804 61.384 62.300 -0.186 0.000 0.850 399 V CB 1.381 33.132 31.823 -0.119 0.000 0.992 399 V HN 0.891 nan 8.190 nan 0.000 0.426 400 N N 2.019 120.561 118.700 -0.263 0.000 2.705 400 N HA -0.173 4.567 4.740 0.000 0.000 0.255 400 N C -0.113 175.313 175.510 -0.141 0.000 1.008 400 N CA 1.491 54.531 53.050 -0.018 0.000 0.742 400 N CB -0.588 37.942 38.487 0.072 0.000 0.906 400 N HN 0.857 nan 8.380 nan 0.000 0.541 401 T N -1.289 113.085 114.554 -0.301 0.000 2.889 401 T HA 0.436 4.786 4.350 0.000 0.000 0.315 401 T C -2.903 171.603 174.700 -0.323 0.000 1.291 401 T CA -1.326 60.443 62.100 -0.552 0.000 1.028 401 T CB 1.884 70.567 68.868 -0.308 0.000 1.235 401 T HN -0.243 nan 8.240 nan 0.000 0.491 402 P HA 0.195 nan 4.420 nan 0.000 0.267 402 P C 0.943 178.189 177.300 -0.090 0.000 1.205 402 P CA 0.105 63.163 63.100 -0.071 0.000 0.765 402 P CB 0.418 32.066 31.700 -0.086 0.000 0.828 403 G N 3.447 112.232 108.800 -0.024 0.000 2.514 403 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 403 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 403 G C 1.519 176.368 174.900 -0.085 0.000 1.198 403 G CA 1.000 46.074 45.100 -0.043 0.000 0.780 403 G HN 0.532 nan 8.290 nan 0.000 0.565 404 A N 0.138 122.901 122.820 -0.096 0.000 1.908 404 A HA 0.073 4.393 4.320 0.000 0.000 0.218 404 A C 2.434 179.870 177.584 -0.246 0.000 1.181 404 A CA 1.655 53.610 52.037 -0.137 0.000 0.627 404 A CB -0.375 18.560 19.000 -0.108 0.000 0.818 404 A HN 0.341 nan 8.150 nan 0.000 0.445 405 L N -0.911 120.126 121.223 -0.309 0.000 2.209 405 L HA 0.096 4.437 4.340 0.000 0.000 0.207 405 L C 2.716 179.415 176.870 -0.284 0.000 1.094 405 L CA 1.151 55.750 54.840 -0.401 0.000 0.790 405 L CB -0.510 41.301 42.059 -0.413 0.000 0.932 405 L HN 0.402 nan 8.230 nan 0.000 0.447 406 G N -0.686 107.993 108.800 -0.201 0.000 2.403 406 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 406 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 406 G C 1.640 176.473 174.900 -0.111 0.000 1.154 406 G CA 0.633 45.644 45.100 -0.147 0.000 0.784 406 G HN 0.456 nan 8.290 nan 0.000 0.538 407 G N 1.367 110.106 108.800 -0.102 0.000 2.421 407 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 407 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 407 G C 1.742 176.610 174.900 -0.054 0.000 1.143 407 G CA 0.877 45.949 45.100 -0.048 0.000 0.784 407 G HN 0.646 nan 8.290 nan 0.000 0.541 408 I N -2.367 118.128 120.570 -0.125 0.000 3.578 408 I HA 0.379 4.549 4.170 0.000 0.000 0.295 408 I C 1.417 177.545 176.117 0.019 0.000 1.280 408 I CA 0.588 61.816 61.300 -0.119 0.000 1.347 408 I CB -0.106 37.688 38.000 -0.344 0.000 1.051 408 I HN 0.205 nan 8.210 nan 0.000 0.460 409 G N 1.536 110.322 108.800 -0.024 0.000 2.204 409 G HA2 -0.239 3.722 3.960 0.000 0.000 0.244 409 G HA3 -0.239 3.722 3.960 0.000 0.000 0.244 409 G C 0.746 175.778 174.900 0.220 0.000 1.062 409 G CA 0.319 45.465 45.100 0.075 0.000 0.798 409 G HN 0.712 nan 8.290 nan 0.000 0.496 410 A N -0.631 122.179 122.820 -0.015 0.000 1.911 410 A HA 0.421 4.742 4.320 0.000 0.000 0.212 410 A C 2.323 179.938 177.584 0.051 0.000 1.189 410 A CA 2.356 54.415 52.037 0.037 0.000 0.639 410 A CB -0.143 18.595 19.000 -0.438 0.000 0.839 410 A HN 1.495 nan 8.150 nan 0.000 0.449 411 T N -2.818 111.701 114.554 -0.057 0.000 3.044 411 T HA 0.273 4.623 4.350 0.000 0.000 0.260 411 T C 0.617 175.287 174.700 -0.051 0.000 1.019 411 T CA 0.683 62.749 62.100 -0.056 0.000 0.921 411 T CB -0.417 68.377 68.868 -0.123 0.000 1.053 411 T HN 0.524 nan 8.240 nan 0.000 0.533 412 T N -0.748 113.784 114.554 -0.036 0.000 2.883 412 T HA 0.497 4.847 4.350 0.000 0.000 0.284 412 T C -0.082 174.613 174.700 -0.009 0.000 1.041 412 T CA -0.991 61.088 62.100 -0.034 0.000 1.007 412 T CB 1.255 70.091 68.868 -0.053 0.000 1.220 412 T HN -0.098 nan 8.240 nan 0.000 0.552 413 N N 0.677 119.367 118.700 -0.017 0.000 2.378 413 N HA 0.275 5.016 4.740 0.000 0.000 0.243 413 N C -0.154 175.335 175.510 -0.035 0.000 1.137 413 N CA -0.103 52.937 53.050 -0.016 0.000 0.862 413 N CB -0.266 38.216 38.487 -0.009 0.000 1.116 413 N HN 0.521 nan 8.380 nan 0.000 0.499 414 L N 0.428 121.627 121.223 -0.040 0.000 2.464 414 L HA 0.192 4.532 4.340 0.000 0.000 0.264 414 L C 0.720 177.518 176.870 -0.120 0.000 1.199 414 L CA -0.582 54.221 54.840 -0.061 0.000 0.818 414 L CB 0.658 42.691 42.059 -0.043 0.000 1.102 414 L HN -0.169 nan 8.230 nan 0.000 0.473 415 V N 2.630 122.429 119.914 -0.190 0.000 2.557 415 V HA 0.007 4.127 4.120 0.000 0.000 0.301 415 V C -1.962 173.991 176.094 -0.235 0.000 1.026 415 V CA -0.912 61.141 62.300 -0.412 0.000 1.137 415 V CB 0.229 31.844 31.823 -0.347 0.000 0.917 415 V HN 0.602 nan 8.190 nan 0.000 0.484 416 P HA 0.353 nan 4.420 nan 0.000 0.265 416 P C -0.527 176.780 177.300 0.013 0.000 1.222 416 P CA 0.459 63.554 63.100 -0.008 0.000 0.767 416 P CB 0.514 32.112 31.700 -0.169 0.000 0.801 417 A N 3.433 126.290 122.820 0.063 0.000 2.589 417 A HA 0.477 4.798 4.320 0.000 0.000 0.296 417 A C -0.077 177.272 177.584 -0.393 0.000 1.062 417 A CA -0.518 51.349 52.037 -0.283 0.000 0.686 417 A CB 0.780 19.758 19.000 -0.037 0.000 1.282 417 A HN 0.408 nan 8.150 nan 0.000 0.404 418 L N 0.708 121.305 121.223 -1.045 0.000 2.693 418 L HA 0.208 4.548 4.340 0.000 0.000 0.235 418 L C 0.158 176.948 176.870 -0.134 0.000 1.127 418 L CA 0.460 55.044 54.840 -0.428 0.000 0.914 418 L CB 0.593 42.483 42.059 -0.281 0.000 1.193 418 L HN 0.682 nan 8.230 nan 0.000 0.502 419 T N 2.208 116.736 114.554 -0.042 0.000 2.788 419 T HA 0.493 4.843 4.350 0.000 0.000 0.296 419 T C -0.200 174.544 174.700 0.074 0.000 1.009 419 T CA -0.161 62.032 62.100 0.155 0.000 0.949 419 T CB 1.173 70.238 68.868 0.328 0.000 0.946 419 T HN -0.023 nan 8.240 nan 0.000 0.453 420 L N 3.292 124.519 121.223 0.007 0.000 2.301 420 L HA 0.504 4.844 4.340 0.000 0.000 0.278 420 L C 1.142 177.916 176.870 -0.160 0.000 1.022 420 L CA -1.004 53.783 54.840 -0.088 0.000 0.854 420 L CB 0.898 42.878 42.059 -0.132 0.000 1.226 420 L HN 0.695 nan 8.230 nan 0.000 0.429 421 G N 0.994 109.749 108.800 -0.076 0.000 2.432 421 G HA2 0.176 4.136 3.960 0.000 0.000 0.239 421 G HA3 0.176 4.136 3.960 0.000 0.000 0.239 421 G C 0.897 175.726 174.900 -0.119 0.000 1.291 421 G CA -0.340 44.727 45.100 -0.054 0.000 0.863 421 G HN 0.949 nan 8.290 nan 0.000 0.560 422 C N 1.270 120.516 119.300 -0.090 0.000 2.906 422 C HA 0.655 5.115 4.460 0.000 0.000 0.274 422 C C 1.546 176.512 174.990 -0.040 0.000 1.257 422 C CA -0.127 58.839 59.018 -0.088 0.000 1.695 422 C CB -1.390 26.318 27.740 -0.052 0.000 1.958 422 C HN 1.810 nan 8.230 nan 0.000 0.619 423 G N 0.735 109.517 108.800 -0.030 0.000 2.796 423 G HA2 0.171 4.131 3.960 0.000 0.000 0.226 423 G HA3 0.171 4.131 3.960 0.000 0.000 0.226 423 G C 0.874 175.752 174.900 -0.036 0.000 1.381 423 G CA 0.047 45.133 45.100 -0.023 0.000 0.867 423 G HN 1.403 nan 8.290 nan 0.000 0.552 424 A N -1.198 121.602 122.820 -0.034 0.000 1.969 424 A HA 0.220 4.541 4.320 0.000 0.000 0.218 424 A C 2.719 180.278 177.584 -0.042 0.000 1.169 424 A CA 2.965 54.971 52.037 -0.051 0.000 0.635 424 A CB -0.470 18.508 19.000 -0.037 0.000 0.810 424 A HN 2.033 nan 8.150 nan 0.000 0.445 425 V N -0.139 119.767 119.914 -0.013 0.000 2.594 425 V HA -0.082 4.039 4.120 0.000 0.000 0.253 425 V C 2.065 178.165 176.094 0.009 0.000 1.069 425 V CA 2.174 64.482 62.300 0.013 0.000 1.082 425 V CB -0.413 31.443 31.823 0.055 0.000 0.680 425 V HN 0.537 nan 8.190 nan 0.000 0.469 426 G N -1.622 107.174 108.800 -0.007 0.000 3.042 426 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 426 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 426 G C 1.104 175.973 174.900 -0.052 0.000 1.166 426 G CA 0.497 45.592 45.100 -0.008 0.000 0.767 426 G HN 1.319 nan 8.290 nan 0.000 0.546 427 G N -0.793 107.945 108.800 -0.104 0.000 2.141 427 G HA2 -0.181 3.779 3.960 0.000 0.000 0.231 427 G HA3 -0.181 3.779 3.960 0.000 0.000 0.231 427 G C 0.325 174.978 174.900 -0.411 0.000 0.984 427 G CA 0.498 45.474 45.100 -0.206 0.000 0.660 427 G HN 0.949 nan 8.290 nan 0.000 0.525 428 S N -0.700 114.841 115.700 -0.265 0.000 2.718 428 S HA 0.733 5.203 4.470 0.000 0.000 0.300 428 S C 1.636 176.170 174.600 -0.110 0.000 1.117 428 S CA 0.824 58.894 58.200 -0.217 0.000 1.002 428 S CB 1.588 64.784 63.200 -0.007 0.000 1.092 428 S HN 1.348 nan 8.310 nan 0.000 0.542 429 S N 1.113 116.864 115.700 0.085 0.000 2.548 429 S HA 0.286 4.756 4.470 0.000 0.000 0.215 429 S C 0.434 175.074 174.600 0.068 0.000 0.976 429 S CA 0.110 58.374 58.200 0.107 0.000 0.908 429 S CB -0.114 63.227 63.200 0.235 0.000 0.781 429 S HN 0.586 nan 8.310 nan 0.000 0.519 430 S N 0.131 115.867 115.700 0.060 0.000 2.550 430 S HA 0.551 5.022 4.470 0.000 0.000 0.270 430 S C 0.147 174.755 174.600 0.014 0.000 1.145 430 S CA -0.025 58.194 58.200 0.033 0.000 0.852 430 S CB 1.632 64.856 63.200 0.039 0.000 1.119 430 S HN 0.427 nan 8.310 nan 0.000 0.465 431 S N 1.515 117.216 115.700 0.000 0.000 2.559 431 S HA 0.317 4.787 4.470 0.000 0.000 0.226 431 S C -0.207 174.382 174.600 -0.018 0.000 1.000 431 S CA -0.357 57.833 58.200 -0.017 0.000 0.948 431 S CB -0.198 62.993 63.200 -0.014 0.000 0.870 431 S HN 0.641 nan 8.310 nan 0.000 0.497 432 D N 3.106 123.505 120.400 -0.002 0.000 2.357 432 D HA 0.264 4.904 4.640 0.000 0.000 0.242 432 D C -0.433 175.872 176.300 0.008 0.000 1.153 432 D CA -0.021 53.981 54.000 0.005 0.000 0.918 432 D CB 0.225 41.035 40.800 0.018 0.000 1.181 432 D HN 0.139 nan 8.370 nan 0.000 0.435 433 N N 1.042 119.745 118.700 0.005 0.000 2.405 433 N HA 0.086 4.826 4.740 0.000 0.000 0.260 433 N C -0.251 175.306 175.510 0.078 0.000 1.152 433 N CA -0.296 52.767 53.050 0.021 0.000 0.948 433 N CB 0.249 38.730 38.487 -0.011 0.000 1.111 433 N HN 0.219 nan 8.380 nan 0.000 0.485 434 I N 1.555 122.215 120.570 0.150 0.000 2.618 434 I HA 0.240 4.410 4.170 0.000 0.000 0.284 434 I C 1.385 177.664 176.117 0.269 0.000 1.146 434 I CA 0.172 61.589 61.300 0.194 0.000 1.425 434 I CB -0.317 37.809 38.000 0.209 0.000 1.383 434 I HN 0.458 nan 8.210 nan 0.000 0.562 435 G N 6.701 115.616 108.800 0.192 0.000 2.921 435 G HA2 0.558 4.518 3.960 0.000 0.000 0.291 435 G HA3 0.558 4.518 3.960 0.000 0.000 0.291 435 G C -2.478 172.503 174.900 0.135 0.000 1.370 435 G CA -0.594 44.650 45.100 0.239 0.000 0.847 435 G HN 0.299 nan 8.290 nan 0.000 0.532 436 P HA 0.001 nan 4.420 nan 0.000 0.218 436 P C 1.267 178.606 177.300 0.064 0.000 1.149 436 P CA 1.097 64.274 63.100 0.130 0.000 0.817 436 P CB 0.310 32.099 31.700 0.149 0.000 0.785 437 E N -0.855 119.323 120.200 -0.035 0.000 2.338 437 E HA -0.113 4.237 4.350 0.000 0.000 0.197 437 E C 1.115 177.473 176.600 -0.404 0.000 1.007 437 E CA 0.679 56.862 56.400 -0.360 0.000 0.849 437 E CB -0.559 29.054 29.700 -0.146 0.000 0.774 437 E HN 0.409 nan 8.360 nan 0.000 0.506 438 N N -0.199 118.396 118.700 -0.174 0.000 2.463 438 N HA 0.032 4.773 4.740 0.000 0.000 0.181 438 N C 0.693 176.134 175.510 -0.115 0.000 1.078 438 N CA 0.451 53.427 53.050 -0.123 0.000 0.902 438 N CB 0.405 38.876 38.487 -0.026 0.000 0.970 438 N HN 0.054 nan 8.380 nan 0.000 0.451 439 L N 0.041 121.197 121.223 -0.111 0.000 3.066 439 L HA 0.376 4.717 4.340 0.000 0.000 0.265 439 L C -0.958 175.967 176.870 0.092 0.000 1.232 439 L CA -0.457 54.377 54.840 -0.010 0.000 1.031 439 L CB -0.096 41.978 42.059 0.026 0.000 1.379 439 L HN 0.065 nan 8.230 nan 0.000 0.563 440 F N -2.938 117.012 119.950 0.001 0.000 2.601 440 F HA 0.590 5.117 4.527 0.000 0.000 0.309 440 F C -0.528 175.274 175.800 0.002 0.000 1.089 440 F CA -1.278 56.721 58.000 -0.003 0.000 0.940 440 F CB 0.746 39.742 39.000 -0.007 0.000 1.273 440 F HN -0.235 nan 8.300 nan 0.000 0.450 441 N N 2.170 121.006 118.700 0.227 0.000 2.515 441 N HA 0.390 5.130 4.740 0.000 0.000 0.279 441 N C -0.772 174.886 175.510 0.248 0.000 1.164 441 N CA -0.354 52.781 53.050 0.141 0.000 0.982 441 N CB 1.658 40.200 38.487 0.091 0.000 1.170 441 N HN 0.482 nan 8.380 nan 0.000 0.474 442 I N 1.333 121.993 120.570 0.152 0.000 2.315 442 I HA 0.214 4.384 4.170 0.000 0.000 0.291 442 I C 0.918 177.086 176.117 0.085 0.000 1.006 442 I CA -0.372 61.016 61.300 0.147 0.000 1.265 442 I CB 0.612 38.683 38.000 0.117 0.000 1.387 442 I HN 0.289 nan 8.210 nan 0.000 0.475 443 R N 6.934 127.477 120.500 0.071 0.000 2.254 443 R HA 0.481 4.821 4.340 0.000 0.000 0.318 443 R C -0.744 175.577 176.300 0.034 0.000 1.031 443 R CA -0.575 55.551 56.100 0.042 0.000 0.905 443 R CB 0.925 31.244 30.300 0.030 0.000 1.050 443 R HN 0.573 nan 8.270 nan 0.000 0.456 444 R N 4.065 124.582 120.500 0.027 0.000 2.445 444 R HA 0.393 4.734 4.340 0.000 0.000 0.308 444 R C -0.857 175.452 176.300 0.015 0.000 0.961 444 R CA -0.644 55.469 56.100 0.022 0.000 0.862 444 R CB 1.642 31.955 30.300 0.022 0.000 1.144 444 R HN 0.478 nan 8.270 nan 0.000 0.447 445 I N 2.427 123.004 120.570 0.012 0.000 2.390 445 I HA 0.392 4.562 4.170 0.000 0.000 0.283 445 I C -0.342 175.779 176.117 0.007 0.000 1.016 445 I CA -0.086 61.218 61.300 0.008 0.000 1.151 445 I CB 1.889 39.892 38.000 0.005 0.000 1.293 445 I HN 0.621 nan 8.210 nan 0.000 0.458 446 A N 4.194 127.018 122.820 0.007 0.000 2.330 446 A HA 0.849 5.169 4.320 0.000 0.000 0.327 446 A C -0.057 177.530 177.584 0.005 0.000 1.155 446 A CA -0.488 51.553 52.037 0.006 0.000 0.803 446 A CB 0.788 19.792 19.000 0.007 0.000 1.208 446 A HN 0.525 nan 8.150 nan 0.000 0.477 447 T N 1.395 115.951 114.554 0.004 0.000 2.909 447 T HA 0.527 4.877 4.350 0.000 0.000 0.286 447 T C 0.874 175.576 174.700 0.003 0.000 1.002 447 T CA 0.363 62.465 62.100 0.003 0.000 1.074 447 T CB 1.367 70.236 68.868 0.002 0.000 0.984 447 T HN 1.006 nan 8.240 nan 0.000 0.495 448 G N 0.652 109.453 108.800 0.003 0.000 2.305 448 G HA2 0.325 4.285 3.960 0.000 0.000 0.243 448 G HA3 0.325 4.285 3.960 0.000 0.000 0.243 448 G C 0.607 175.509 174.900 0.002 0.000 1.288 448 G CA -0.424 44.677 45.100 0.003 0.000 0.901 448 G HN 0.613 nan 8.290 nan 0.000 0.516 449 V N 3.112 123.028 119.914 0.003 0.000 3.359 449 V HA 0.289 4.409 4.120 0.000 0.000 0.245 449 V C 0.930 177.025 176.094 0.002 0.000 1.247 449 V CA 0.565 62.866 62.300 0.003 0.000 1.145 449 V CB -0.281 31.544 31.823 0.003 0.000 0.906 449 V HN 0.495 nan 8.190 nan 0.000 0.464 450 L N -0.301 120.923 121.223 0.002 0.000 2.309 450 L HA 0.635 4.975 4.340 0.000 0.000 0.261 450 L C -0.481 176.390 176.870 0.002 0.000 1.021 450 L CA -0.720 54.121 54.840 0.002 0.000 0.823 450 L CB 2.138 44.198 42.059 0.002 0.000 1.366 450 L HN 0.055 nan 8.230 nan 0.000 0.423 451 E N 0.482 120.683 120.200 0.002 0.000 2.232 451 E HA 0.231 4.581 4.350 0.000 0.000 0.265 451 E C 0.660 177.261 176.600 0.002 0.000 1.001 451 E CA -0.642 55.759 56.400 0.002 0.000 0.870 451 E CB 2.161 31.862 29.700 0.001 0.000 1.175 451 E HN 0.528 nan 8.360 nan 0.000 0.407 452 L N 1.148 122.372 121.223 0.002 0.000 2.043 452 L HA -0.281 4.059 4.340 0.000 0.000 0.212 452 L C 1.642 178.513 176.870 0.001 0.000 1.075 452 L CA 1.811 56.652 54.840 0.002 0.000 0.752 452 L CB -0.041 42.019 42.059 0.001 0.000 0.891 452 L HN 0.518 nan 8.230 nan 0.000 0.432 453 E N -0.076 120.125 120.200 0.001 0.000 2.209 453 E HA -0.234 4.116 4.350 0.000 0.000 0.196 453 E C 1.709 178.310 176.600 0.001 0.000 0.993 453 E CA 1.442 57.843 56.400 0.001 0.000 0.819 453 E CB -0.216 29.485 29.700 0.001 0.000 0.745 453 E HN 0.554 nan 8.360 nan 0.000 0.477 454 D N 0.341 120.742 120.400 0.001 0.000 2.183 454 D HA -0.073 4.568 4.640 0.000 0.000 0.203 454 D C 2.084 178.385 176.300 0.002 0.000 0.969 454 D CA 0.930 54.931 54.000 0.001 0.000 0.842 454 D CB -0.087 40.714 40.800 0.002 0.000 0.957 454 D HN 0.399 nan 8.370 nan 0.000 0.484 455 I N -0.406 120.165 120.570 0.002 0.000 2.716 455 I HA 0.003 4.173 4.170 0.000 0.000 0.259 455 I C 1.389 177.507 176.117 0.001 0.000 1.172 455 I CA 0.370 61.671 61.300 0.002 0.000 1.478 455 I CB -0.101 37.901 38.000 0.002 0.000 1.104 455 I HN -0.182 nan 8.210 nan 0.000 0.439 456 R N 1.474 121.974 120.500 0.001 0.000 2.449 456 R HA 0.376 4.716 4.340 0.000 0.000 0.262 456 R C 0.337 176.638 176.300 0.001 0.000 1.006 456 R CA -0.159 55.942 56.100 0.001 0.000 1.104 456 R CB -0.134 30.167 30.300 0.001 0.000 1.206 456 R HN 0.518 nan 8.270 nan 0.000 0.538 457 E N 0.000 120.201 120.200 0.001 0.000 2.725 457 E HA 0.000 4.350 4.350 0.000 0.000 0.291 457 E CA 0.000 56.401 56.400 0.001 0.000 0.976 457 E CB 0.000 29.701 29.700 0.001 0.000 0.812 457 E HN 0.000 nan 8.360 nan 0.000 0.440