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 3fz7_1_F DATA FIRST_RESID 3 DATA SEQUENCE KKQVTDLRSE LLDSRFGAKS ISTIAESKRF PLHEMRDDVA FQIINDELYL DATA SEQUENCE DGNARQNLAT FCQTWDDENV HKLMDLSINK NWIDKEEYPQ SAAIDLRCVN DATA SEQUENCE MVADLWHAPA PKNGQAVGTN TIGSSEACML GGMAMKWRWR KRMEAAGKPT DATA SEQUENCE DKPNLVCGPV QICWHKFARY WDVELREIPM RPGQLFMDPK RMIEACDENT DATA SEQUENCE IGVVPTFGVT YTGNYEFPQP LHDALDKFQA DTGIDIDMHI DAASGGFLAP DATA SEQUENCE FVAPDIVWDF RLPRVKSISA SGHKFGLAPL GCGWVIWRDE EALPQELVFN DATA SEQUENCE VDYLGGQIGT FAINFSRPAG QVIAQYYEFL RLGREGYTKV QNASYQVAAY DATA SEQUENCE LADEIAKLGP YEFICTGRPD EGIPAVCFKL KDGEDPGYTL YDLSERLRLR DATA SEQUENCE GWQVPAFTLG GEATDIVVMR IMCRRGFEMD FAELLLEDYK ASLKYLSDHP DATA SEQUENCE KLQGIAQQNS FKHT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 K N 1.221 121.622 120.400 0.000 0.000 2.525 4 K HA 0.056 4.359 4.320 -0.028 0.000 0.192 4 K C 0.208 176.809 176.600 0.001 0.000 1.029 4 K CA 0.342 56.630 56.287 0.001 0.000 1.029 4 K CB 0.125 32.625 32.500 0.001 0.000 0.814 4 K HN 0.101 nan 8.250 nan 0.000 0.503 5 Q N 1.980 121.781 119.800 0.001 0.000 2.452 5 Q HA 0.040 4.363 4.340 -0.028 0.000 0.230 5 Q C -0.416 175.586 176.000 0.002 0.000 1.180 5 Q CA -0.377 55.427 55.803 0.002 0.000 0.914 5 Q CB 0.209 28.948 28.738 0.002 0.000 1.408 5 Q HN 0.124 nan 8.270 nan 0.000 0.520 6 V N 1.827 121.742 119.914 0.003 0.000 2.999 6 V HA 0.092 4.195 4.120 -0.028 0.000 0.307 6 V C 1.238 177.334 176.094 0.003 0.000 1.084 6 V CA 0.524 62.825 62.300 0.002 0.000 1.155 6 V CB 0.856 32.680 31.823 0.002 0.000 0.975 6 V HN 0.804 nan 8.190 nan 0.000 0.490 7 T N 1.610 116.166 114.554 0.002 0.000 2.803 7 T HA -0.177 4.156 4.350 -0.028 0.000 0.269 7 T C 1.234 175.936 174.700 0.004 0.000 1.052 7 T CA 2.175 64.277 62.100 0.003 0.000 1.136 7 T CB -0.498 68.371 68.868 0.001 0.000 0.864 7 T HN 1.088 nan 8.240 nan 0.000 0.467 8 D N -0.369 120.033 120.400 0.004 0.000 2.349 8 D HA 0.032 4.655 4.640 -0.028 0.000 0.214 8 D C 1.056 177.360 176.300 0.007 0.000 1.063 8 D CA -0.026 53.977 54.000 0.005 0.000 0.847 8 D CB -0.064 40.739 40.800 0.004 0.000 0.933 8 D HN 0.341 nan 8.370 nan 0.000 0.513 9 L N 1.124 122.351 121.223 0.007 0.000 2.872 9 L HA 0.227 4.550 4.340 -0.028 0.000 0.245 9 L C 0.305 177.181 176.870 0.010 0.000 1.211 9 L CA -0.182 54.664 54.840 0.009 0.000 1.013 9 L CB 0.009 42.072 42.059 0.008 0.000 1.326 9 L HN -0.026 nan 8.230 nan 0.000 0.525 10 R N -1.728 118.778 120.500 0.010 0.000 2.589 10 R HA 0.575 4.898 4.340 -0.028 0.000 0.293 10 R C -0.384 175.925 176.300 0.015 0.000 0.963 10 R CA -0.471 55.636 56.100 0.011 0.000 0.905 10 R CB 1.051 31.356 30.300 0.009 0.000 1.144 10 R HN -0.114 nan 8.270 nan 0.000 0.459 11 S N 2.586 118.297 115.700 0.019 0.000 3.170 11 S HA 0.102 4.555 4.470 -0.028 0.000 0.257 11 S C -0.184 174.429 174.600 0.021 0.000 1.284 11 S CA -0.575 57.639 58.200 0.024 0.000 0.973 11 S CB 0.114 63.336 63.200 0.036 0.000 1.330 11 S HN 0.505 nan 8.310 nan 0.000 0.493 12 E N 1.291 121.502 120.200 0.018 0.000 3.218 12 E HA 0.551 4.884 4.350 -0.028 0.000 0.265 12 E C -0.816 175.795 176.600 0.018 0.000 1.393 12 E CA -0.988 55.421 56.400 0.015 0.000 1.160 12 E CB 0.196 29.903 29.700 0.011 0.000 1.272 12 E HN 0.100 nan 8.360 nan 0.000 0.720 13 L N -0.213 121.019 121.223 0.015 0.000 2.344 13 L HA -0.165 4.159 4.340 -0.028 0.000 0.542 13 L C -0.865 176.019 176.870 0.024 0.000 1.001 13 L CA 0.424 55.273 54.840 0.015 0.000 1.242 13 L CB -1.628 40.441 42.059 0.016 0.000 1.749 13 L HN 0.495 nan 8.230 nan 0.000 0.902 14 L N 3.328 124.561 121.223 0.017 0.000 2.473 14 L HA 0.344 4.667 4.340 -0.028 0.000 0.268 14 L C 0.772 177.652 176.870 0.016 0.000 1.215 14 L CA 0.336 55.189 54.840 0.021 0.000 0.823 14 L CB 0.480 42.544 42.059 0.009 0.000 1.099 14 L HN 0.637 nan 8.230 nan 0.000 0.483 15 D N -0.506 119.906 120.400 0.020 0.000 2.649 15 D HA 0.134 4.757 4.640 -0.028 0.000 0.249 15 D C 0.478 176.718 176.300 -0.101 0.000 1.112 15 D CA -0.280 53.701 54.000 -0.031 0.000 0.850 15 D CB 1.996 42.827 40.800 0.052 0.000 1.399 15 D HN 0.554 nan 8.370 nan 0.000 0.503 16 S N 3.374 118.984 115.700 -0.150 0.000 2.481 16 S HA -0.059 4.394 4.470 -0.028 0.000 0.231 16 S C 1.500 175.967 174.600 -0.221 0.000 0.996 16 S CA 0.399 58.512 58.200 -0.145 0.000 0.942 16 S CB 0.118 63.245 63.200 -0.120 0.000 0.768 16 S HN 0.490 nan 8.310 nan 0.000 0.520 17 R N 0.026 120.272 120.500 -0.423 0.000 2.080 17 R HA 0.197 4.520 4.340 -0.028 0.000 0.222 17 R C 1.086 177.081 176.300 -0.510 0.000 1.107 17 R CA 1.208 56.949 56.100 -0.599 0.000 0.980 17 R CB -0.381 29.268 30.300 -1.085 0.000 0.879 17 R HN 0.476 nan 8.270 nan 0.000 0.439 18 F N 0.442 120.387 119.950 -0.010 0.000 2.797 18 F HA 0.305 4.813 4.527 -0.032 0.000 0.302 18 F C 1.391 177.188 175.800 -0.005 0.000 1.130 18 F CA 0.006 58.004 58.000 -0.004 0.000 1.387 18 F CB -0.511 38.488 39.000 -0.002 0.000 1.107 18 F HN 0.156 nan 8.300 nan 0.000 0.577 19 G N 1.002 109.842 108.800 0.067 0.000 2.390 19 G HA2 -0.007 3.936 3.960 -0.028 0.000 0.299 19 G HA3 -0.007 3.936 3.960 -0.028 0.000 0.299 19 G C 0.141 175.085 174.900 0.073 0.000 1.002 19 G CA 0.372 45.501 45.100 0.048 0.000 0.979 19 G HN 0.829 nan 8.290 nan 0.000 0.513 20 A N -0.794 122.087 122.820 0.101 0.000 2.610 20 A HA 0.811 5.114 4.320 -0.028 0.000 0.291 20 A C 0.074 177.715 177.584 0.095 0.000 1.086 20 A CA -0.089 52.009 52.037 0.102 0.000 0.677 20 A CB 0.985 20.064 19.000 0.132 0.000 1.278 20 A HN 1.086 nan 8.150 nan 0.000 0.414 21 K N 0.372 120.811 120.400 0.064 0.000 2.258 21 K HA 0.607 4.910 4.320 -0.028 0.000 0.264 21 K C -0.009 176.638 176.600 0.079 0.000 1.007 21 K CA 0.283 56.603 56.287 0.055 0.000 0.941 21 K CB 1.035 33.553 32.500 0.030 0.000 0.966 21 K HN 0.641 nan 8.250 nan 0.000 0.480 22 S N 1.444 117.191 115.700 0.079 0.000 2.794 22 S HA 0.503 4.956 4.470 -0.028 0.000 0.299 22 S C -1.205 173.428 174.600 0.056 0.000 1.179 22 S CA -1.010 57.243 58.200 0.088 0.000 0.838 22 S CB 0.980 64.290 63.200 0.183 0.000 1.206 22 S HN 0.524 nan 8.310 nan 0.000 0.523 23 I N 2.481 123.081 120.570 0.050 0.000 2.428 23 I HA 0.424 4.577 4.170 -0.028 0.000 0.296 23 I C 0.270 176.409 176.117 0.036 0.000 0.985 23 I CA -0.380 60.940 61.300 0.034 0.000 1.260 23 I CB 1.601 39.612 38.000 0.018 0.000 1.389 23 I HN 0.660 nan 8.210 nan 0.000 0.484 24 S N 3.722 119.435 115.700 0.021 0.000 2.404 24 S HA 0.139 4.592 4.470 -0.028 0.000 0.309 24 S C 1.358 175.958 174.600 0.000 0.000 1.076 24 S CA -0.071 58.136 58.200 0.013 0.000 1.095 24 S CB 0.217 63.421 63.200 0.008 0.000 0.972 24 S HN 0.788 nan 8.310 nan 0.000 0.484 25 T N 3.305 117.857 114.554 -0.003 0.000 2.869 25 T HA -0.121 4.212 4.350 -0.028 0.000 0.270 25 T C 1.489 176.174 174.700 -0.024 0.000 1.082 25 T CA 1.411 63.499 62.100 -0.020 0.000 1.123 25 T CB -0.633 68.221 68.868 -0.023 0.000 0.856 25 T HN 0.742 nan 8.240 nan 0.000 0.499 26 I N 0.543 121.104 120.570 -0.016 0.000 3.265 26 I HA 0.245 4.398 4.170 -0.028 0.000 0.282 26 I C 3.105 179.214 176.117 -0.014 0.000 1.207 26 I CA 0.485 61.775 61.300 -0.017 0.000 1.449 26 I CB -0.628 37.364 38.000 -0.014 0.000 1.121 26 I HN 0.275 nan 8.210 nan 0.000 0.442 27 A N 2.207 125.022 122.820 -0.009 0.000 1.865 27 A HA -0.222 4.081 4.320 -0.028 0.000 0.217 27 A C 1.873 179.452 177.584 -0.009 0.000 1.191 27 A CA 2.160 54.194 52.037 -0.006 0.000 0.623 27 A CB -0.596 18.403 19.000 -0.001 0.000 0.826 27 A HN 0.654 nan 8.150 nan 0.000 0.444 28 E N -0.241 119.950 120.200 -0.014 0.000 2.685 28 E HA 0.204 4.537 4.350 -0.028 0.000 0.208 28 E C 0.720 177.300 176.600 -0.033 0.000 0.996 28 E CA 0.517 56.906 56.400 -0.019 0.000 1.054 28 E CB -0.058 29.632 29.700 -0.016 0.000 1.075 28 E HN 0.460 nan 8.360 nan 0.000 0.460 29 S N 0.378 116.058 115.700 -0.032 0.000 2.595 29 S HA -0.026 4.428 4.470 -0.028 0.000 0.235 29 S C 1.466 176.048 174.600 -0.029 0.000 0.974 29 S CA 0.300 58.476 58.200 -0.041 0.000 0.942 29 S CB -0.117 63.062 63.200 -0.036 0.000 0.766 29 S HN 0.197 nan 8.310 nan 0.000 0.536 30 K N 0.812 121.202 120.400 -0.017 0.000 2.361 30 K HA 0.173 4.476 4.320 -0.028 0.000 0.194 30 K C 0.810 177.415 176.600 0.008 0.000 1.032 30 K CA 0.034 56.318 56.287 -0.005 0.000 1.048 30 K CB 0.346 32.844 32.500 -0.002 0.000 0.842 30 K HN 0.636 nan 8.250 nan 0.000 0.526 31 R N -1.113 119.390 120.500 0.006 0.000 2.854 31 R HA 0.289 4.612 4.340 -0.028 0.000 0.271 31 R C -0.893 175.432 176.300 0.042 0.000 0.996 31 R CA -0.843 55.281 56.100 0.039 0.000 0.961 31 R CB 0.458 30.779 30.300 0.034 0.000 1.182 31 R HN -0.250 nan 8.270 nan 0.000 0.479 32 F N 2.417 122.349 119.950 -0.030 0.000 2.608 32 F HA 0.181 4.691 4.527 -0.028 0.000 0.380 32 F C -1.752 174.020 175.800 -0.046 0.000 1.083 32 F CA -1.107 56.873 58.000 -0.034 0.000 1.266 32 F CB 0.548 39.528 39.000 -0.033 0.000 1.076 32 F HN 0.455 nan 8.300 nan 0.000 0.574 33 P HA 0.053 nan 4.420 nan 0.000 0.269 33 P C 0.642 177.932 177.300 -0.016 0.000 1.209 33 P CA -0.013 63.003 63.100 -0.139 0.000 0.776 33 P CB 0.736 32.303 31.700 -0.221 0.000 0.876 34 L N 1.107 122.261 121.223 -0.116 0.000 2.068 34 L HA -0.024 4.300 4.340 -0.028 0.000 0.204 34 L C 1.020 177.675 176.870 -0.360 0.000 1.076 34 L CA 1.200 55.863 54.840 -0.295 0.000 0.753 34 L CB -0.329 41.366 42.059 -0.607 0.000 0.910 34 L HN 0.495 nan 8.230 nan 0.000 0.439 35 H N -0.378 118.709 119.070 0.029 0.000 2.616 35 H HA 0.330 4.869 4.556 -0.029 0.000 0.353 35 H C -0.509 174.824 175.328 0.007 0.000 1.170 35 H CA -0.783 55.276 56.048 0.018 0.000 1.212 35 H CB 1.015 30.780 29.762 0.005 0.000 1.653 35 H HN 0.061 nan 8.280 nan 0.000 0.537 36 E N 0.877 121.168 120.200 0.150 0.000 2.410 36 E HA 0.233 4.566 4.350 -0.028 0.000 0.255 36 E C 0.139 176.766 176.600 0.044 0.000 1.194 36 E CA -0.081 56.362 56.400 0.072 0.000 0.955 36 E CB 0.941 30.673 29.700 0.054 0.000 0.988 36 E HN 0.397 nan 8.360 nan 0.000 0.461 37 M N 0.307 119.909 119.600 0.004 0.000 2.471 37 M HA 0.326 4.789 4.480 -0.028 0.000 0.284 37 M C -1.503 174.769 176.300 -0.047 0.000 1.203 37 M CA -0.594 54.687 55.300 -0.033 0.000 0.915 37 M CB 1.718 34.290 32.600 -0.047 0.000 1.734 37 M HN 0.303 nan 8.290 nan 0.000 0.485 38 R N 2.416 122.873 120.500 -0.073 0.000 2.538 38 R HA -0.007 4.316 4.340 -0.028 0.000 0.282 38 R C 0.124 176.391 176.300 -0.055 0.000 1.009 38 R CA 0.040 56.102 56.100 -0.064 0.000 1.063 38 R CB 0.204 30.454 30.300 -0.083 0.000 0.945 38 R HN 0.657 nan 8.270 nan 0.000 0.414 39 D N 2.080 122.466 120.400 -0.024 0.000 2.149 39 D HA -0.192 4.431 4.640 -0.028 0.000 0.194 39 D C 0.866 177.183 176.300 0.028 0.000 1.001 39 D CA 1.623 55.623 54.000 0.002 0.000 0.849 39 D CB 0.053 40.854 40.800 0.001 0.000 0.939 39 D HN 0.516 nan 8.370 nan 0.000 0.449 40 D N -0.652 119.755 120.400 0.011 0.000 2.317 40 D HA -0.033 4.590 4.640 -0.028 0.000 0.211 40 D C 2.116 178.456 176.300 0.066 0.000 0.966 40 D CA 0.093 54.132 54.000 0.065 0.000 0.876 40 D CB 0.168 40.988 40.800 0.033 0.000 0.927 40 D HN 0.103 nan 8.370 nan 0.000 0.519 41 V N 0.990 120.845 119.914 -0.099 0.000 2.407 41 V HA -0.114 3.989 4.120 -0.028 0.000 0.245 41 V C 2.477 178.466 176.094 -0.175 0.000 1.041 41 V CA 1.536 63.633 62.300 -0.339 0.000 1.040 41 V CB -0.553 30.910 31.823 -0.601 0.000 0.671 41 V HN 0.159 nan 8.190 nan 0.000 0.455 42 A N -0.212 122.559 122.820 -0.082 0.000 1.902 42 A HA -0.248 4.055 4.320 -0.028 0.000 0.217 42 A C 2.110 179.711 177.584 0.029 0.000 1.181 42 A CA 2.043 54.062 52.037 -0.030 0.000 0.623 42 A CB -0.742 18.249 19.000 -0.015 0.000 0.818 42 A HN 0.529 nan 8.150 nan 0.000 0.443 43 F N 0.739 120.675 119.950 -0.023 0.000 2.069 43 F HA -0.255 4.255 4.527 -0.027 0.000 0.298 43 F C 2.463 178.293 175.800 0.050 0.000 1.113 43 F CA 2.435 60.441 58.000 0.009 0.000 1.214 43 F CB -0.506 38.499 39.000 0.009 0.000 0.978 43 F HN 0.318 nan 8.300 nan 0.000 0.474 44 Q N 0.244 120.076 119.800 0.053 0.000 2.124 44 Q HA -0.171 4.152 4.340 -0.028 0.000 0.202 44 Q C 2.388 178.397 176.000 0.014 0.000 0.977 44 Q CA 2.009 57.836 55.803 0.041 0.000 0.850 44 Q CB -0.255 28.684 28.738 0.336 0.000 0.901 44 Q HN 0.533 nan 8.270 nan 0.000 0.429 45 I N 0.279 120.898 120.570 0.083 0.000 2.163 45 I HA -0.318 3.835 4.170 -0.028 0.000 0.243 45 I C 2.063 178.159 176.117 -0.035 0.000 1.085 45 I CA 1.316 62.663 61.300 0.079 0.000 1.347 45 I CB -0.199 37.841 38.000 0.066 0.000 1.044 45 I HN 0.219 nan 8.210 nan 0.000 0.408 46 I N 0.329 120.826 120.570 -0.122 0.000 2.333 46 I HA -0.248 3.905 4.170 -0.028 0.000 0.246 46 I C 2.304 178.311 176.117 -0.184 0.000 1.106 46 I CA 1.165 62.382 61.300 -0.138 0.000 1.411 46 I CB -0.464 37.453 38.000 -0.138 0.000 1.082 46 I HN 0.253 nan 8.210 nan 0.000 0.420 47 N N 1.311 119.787 118.700 -0.373 0.000 2.061 47 N HA -0.260 4.464 4.740 -0.028 0.000 0.193 47 N C 1.492 177.004 175.510 0.004 0.000 1.030 47 N CA 1.995 54.848 53.050 -0.329 0.000 0.856 47 N CB -0.130 37.984 38.487 -0.622 0.000 1.023 47 N HN 0.197 nan 8.380 nan 0.000 0.424 48 D N 0.035 120.451 120.400 0.027 0.000 2.144 48 D HA -0.143 4.480 4.640 -0.028 0.000 0.199 48 D C 1.582 177.955 176.300 0.121 0.000 0.984 48 D CA 1.047 55.107 54.000 0.100 0.000 0.834 48 D CB -0.291 40.487 40.800 -0.037 0.000 0.955 48 D HN 0.658 nan 8.370 nan 0.000 0.465 49 E N 0.453 120.676 120.200 0.038 0.000 2.208 49 E HA -0.039 4.294 4.350 -0.028 0.000 0.193 49 E C 2.181 178.803 176.600 0.036 0.000 0.988 49 E CA 0.231 56.646 56.400 0.025 0.000 0.828 49 E CB -0.194 29.501 29.700 -0.009 0.000 0.763 49 E HN 0.273 nan 8.360 nan 0.000 0.478 50 L N 0.321 121.552 121.223 0.013 0.000 2.456 50 L HA -0.127 4.196 4.340 -0.028 0.000 0.224 50 L C 1.748 178.582 176.870 -0.059 0.000 1.148 50 L CA 0.731 55.542 54.840 -0.047 0.000 0.825 50 L CB -0.378 41.615 42.059 -0.110 0.000 0.937 50 L HN 0.130 nan 8.230 nan 0.000 0.450 51 Y N -0.069 120.193 120.300 -0.063 0.000 2.421 51 Y HA -0.173 4.358 4.550 -0.032 0.000 0.292 51 Y C 2.183 178.054 175.900 -0.048 0.000 1.136 51 Y CA 0.933 59.002 58.100 -0.052 0.000 1.255 51 Y CB -0.268 38.160 38.460 -0.052 0.000 0.991 51 Y HN 0.141 nan 8.280 nan 0.000 0.552 52 L N -0.670 120.609 121.223 0.094 0.000 2.465 52 L HA -0.094 4.229 4.340 -0.028 0.000 0.224 52 L C 0.260 177.128 176.870 -0.003 0.000 1.145 52 L CA 0.257 55.117 54.840 0.034 0.000 0.834 52 L CB -0.413 41.655 42.059 0.014 0.000 0.944 52 L HN 0.023 nan 8.230 nan 0.000 0.451 53 D N 0.754 121.139 120.400 -0.024 0.000 2.362 53 D HA 0.203 4.826 4.640 -0.028 0.000 0.242 53 D C 0.609 176.883 176.300 -0.044 0.000 1.132 53 D CA 0.298 54.271 54.000 -0.045 0.000 0.907 53 D CB 1.029 41.790 40.800 -0.066 0.000 1.195 53 D HN 0.064 nan 8.370 nan 0.000 0.429 54 G N 0.228 109.003 108.800 -0.043 0.000 2.684 54 G HA2 0.103 4.046 3.960 -0.028 0.000 0.255 54 G HA3 0.103 4.046 3.960 -0.028 0.000 0.255 54 G C 0.719 175.586 174.900 -0.055 0.000 1.219 54 G CA -0.423 44.651 45.100 -0.043 0.000 0.901 54 G HN 0.583 nan 8.290 nan 0.000 0.548 55 N N -1.597 117.070 118.700 -0.055 0.000 2.205 55 N HA 0.318 5.041 4.740 -0.028 0.000 0.201 55 N C 1.272 176.758 175.510 -0.041 0.000 1.128 55 N CA 0.934 53.950 53.050 -0.055 0.000 0.867 55 N CB 0.672 39.124 38.487 -0.058 0.000 0.996 55 N HN 1.146 nan 8.380 nan 0.000 0.503 56 A N -0.173 122.625 122.820 -0.036 0.000 3.420 56 A HA -0.361 3.942 4.320 -0.028 0.000 0.269 56 A C 1.783 179.353 177.584 -0.023 0.000 1.122 56 A CA 1.548 53.571 52.037 -0.023 0.000 1.023 56 A CB -1.746 17.245 19.000 -0.014 0.000 1.099 56 A HN 0.293 nan 8.150 nan 0.000 0.860 57 R N -0.429 120.050 120.500 -0.034 0.000 2.103 57 R HA -0.146 4.177 4.340 -0.028 0.000 0.242 57 R C 1.777 178.058 176.300 -0.031 0.000 1.142 57 R CA 1.974 58.052 56.100 -0.037 0.000 0.960 57 R CB -0.518 29.751 30.300 -0.052 0.000 0.858 57 R HN 0.891 nan 8.270 nan 0.000 0.439 58 Q N 0.451 120.196 119.800 -0.091 0.000 2.280 58 Q HA 0.061 4.384 4.340 -0.028 0.000 0.202 58 Q C -0.070 175.977 176.000 0.077 0.000 0.903 58 Q CA -0.280 55.449 55.803 -0.123 0.000 0.948 58 Q CB 0.193 28.630 28.738 -0.502 0.000 1.058 58 Q HN 0.133 nan 8.270 nan 0.000 0.493 59 N N 1.005 119.724 118.700 0.032 0.000 2.420 59 N HA 0.099 4.822 4.740 -0.028 0.000 0.249 59 N C -0.113 175.389 175.510 -0.013 0.000 1.033 59 N CA 0.018 53.093 53.050 0.041 0.000 0.944 59 N CB 0.804 39.306 38.487 0.025 0.000 1.113 59 N HN 0.225 nan 8.380 nan 0.000 0.502 60 L N 2.626 123.838 121.223 -0.017 0.000 2.741 60 L HA 0.259 4.582 4.340 -0.028 0.000 0.237 60 L C 1.628 178.430 176.870 -0.113 0.000 1.178 60 L CA -0.082 54.664 54.840 -0.156 0.000 0.973 60 L CB 0.105 42.022 42.059 -0.236 0.000 1.255 60 L HN 0.507 nan 8.230 nan 0.000 0.498 61 A N -0.758 122.042 122.820 -0.034 0.000 1.956 61 A HA 0.055 4.358 4.320 -0.028 0.000 0.212 61 A C 1.335 178.903 177.584 -0.025 0.000 1.188 61 A CA 0.577 52.614 52.037 -0.001 0.000 0.675 61 A CB 0.079 19.139 19.000 0.100 0.000 0.845 61 A HN 0.251 nan 8.150 nan 0.000 0.455 62 T N -2.138 112.426 114.554 0.016 0.000 2.849 62 T HA 0.450 4.784 4.350 -0.028 0.000 0.284 62 T C 0.200 174.896 174.700 -0.008 0.000 1.004 62 T CA -0.227 61.939 62.100 0.111 0.000 1.021 62 T CB 0.248 69.196 68.868 0.133 0.000 1.013 62 T HN 0.171 nan 8.240 nan 0.000 0.527 63 F N 0.515 120.448 119.950 -0.029 0.000 2.717 63 F HA 0.316 4.825 4.527 -0.029 0.000 0.297 63 F C 1.492 177.214 175.800 -0.130 0.000 1.113 63 F CA -0.490 57.466 58.000 -0.073 0.000 1.319 63 F CB 0.069 39.073 39.000 0.008 0.000 1.097 63 F HN 0.427 nan 8.300 nan 0.000 0.595 64 C N 1.652 121.027 119.300 0.126 0.000 2.605 64 C HA 0.229 4.672 4.460 -0.028 0.000 0.404 64 C C 0.647 175.632 174.990 -0.008 0.000 1.284 64 C CA -1.181 57.863 59.018 0.044 0.000 2.199 64 C CB 0.046 27.767 27.740 -0.031 0.000 2.647 64 C HN 0.185 nan 8.230 nan 0.000 0.604 65 Q N 1.659 121.463 119.800 0.007 0.000 2.255 65 Q HA 0.103 4.427 4.340 -0.028 0.000 0.280 65 Q C 1.118 177.131 176.000 0.022 0.000 1.068 65 Q CA 0.719 56.534 55.803 0.020 0.000 0.911 65 Q CB 0.656 29.428 28.738 0.057 0.000 1.157 65 Q HN 1.006 nan 8.270 nan 0.000 0.380 66 T N -1.732 112.852 114.554 0.049 0.000 3.043 66 T HA 0.127 4.461 4.350 -0.028 0.000 0.272 66 T C 0.079 174.847 174.700 0.114 0.000 0.990 66 T CA -0.596 61.533 62.100 0.049 0.000 0.897 66 T CB 0.075 68.957 68.868 0.024 0.000 1.111 66 T HN 0.440 nan 8.240 nan 0.000 0.529 67 W N 2.412 123.694 121.300 -0.029 0.000 2.141 67 W HA 0.560 5.211 4.660 -0.014 0.000 0.354 67 W C -0.984 175.550 176.519 0.025 0.000 1.297 67 W CA -0.481 56.855 57.345 -0.014 0.000 1.380 67 W CB 0.718 30.167 29.460 -0.017 0.000 1.168 67 W HN 0.028 nan 8.180 nan 0.000 0.639 68 D N 2.525 122.368 120.400 -0.929 0.000 2.649 68 D HA 0.093 4.716 4.640 -0.028 0.000 0.249 68 D C -1.631 174.049 176.300 -1.034 0.000 1.112 68 D CA -0.373 53.250 54.000 -0.627 0.000 0.850 68 D CB 1.947 42.558 40.800 -0.315 0.000 1.399 68 D HN 0.204 nan 8.370 nan 0.000 0.503 69 D N 1.685 121.791 120.400 -0.489 0.000 2.593 69 D HA 0.059 4.682 4.640 -0.028 0.000 0.251 69 D C 0.737 176.988 176.300 -0.083 0.000 1.140 69 D CA -0.402 53.389 54.000 -0.349 0.000 0.855 69 D CB 1.944 42.707 40.800 -0.063 0.000 1.267 69 D HN 0.341 nan 8.370 nan 0.000 0.532 70 E N 2.676 122.805 120.200 -0.119 0.000 2.070 70 E HA -0.257 4.076 4.350 -0.028 0.000 0.197 70 E C 1.012 177.578 176.600 -0.057 0.000 1.004 70 E CA 1.208 57.556 56.400 -0.086 0.000 0.805 70 E CB 0.244 29.885 29.700 -0.097 0.000 0.744 70 E HN 0.430 nan 8.360 nan 0.000 0.451 71 N N 0.015 118.651 118.700 -0.107 0.000 2.137 71 N HA -0.161 4.562 4.740 -0.028 0.000 0.190 71 N C 1.832 177.124 175.510 -0.363 0.000 1.017 71 N CA 1.147 54.036 53.050 -0.269 0.000 0.859 71 N CB -0.361 37.882 38.487 -0.406 0.000 1.002 71 N HN 0.080 nan 8.380 nan 0.000 0.428 72 V N 1.181 120.941 119.914 -0.256 0.000 2.323 72 V HA -0.171 3.932 4.120 -0.028 0.000 0.244 72 V C 2.102 178.096 176.094 -0.166 0.000 1.041 72 V CA 1.271 63.442 62.300 -0.215 0.000 1.025 72 V CB -0.617 31.147 31.823 -0.099 0.000 0.656 72 V HN 0.403 nan 8.190 nan 0.000 0.451 73 H N 0.674 119.654 119.070 -0.149 0.000 2.357 73 H HA -0.189 4.358 4.556 -0.015 0.000 0.296 73 H C 2.401 177.665 175.328 -0.107 0.000 1.108 73 H CA 1.979 57.956 56.048 -0.120 0.000 1.273 73 H CB 0.081 29.770 29.762 -0.121 0.000 1.367 73 H HN 0.444 nan 8.280 nan 0.000 0.498 74 K N 0.342 120.739 120.400 -0.005 0.000 2.031 74 K HA -0.042 4.261 4.320 -0.028 0.000 0.205 74 K C 2.515 179.077 176.600 -0.062 0.000 1.049 74 K CA 0.509 56.774 56.287 -0.037 0.000 0.939 74 K CB -0.050 32.415 32.500 -0.057 0.000 0.717 74 K HN 0.135 nan 8.250 nan 0.000 0.438 75 L N 0.697 121.855 121.223 -0.108 0.000 2.042 75 L HA -0.216 4.107 4.340 -0.028 0.000 0.210 75 L C 2.637 179.467 176.870 -0.066 0.000 1.076 75 L CA 0.993 55.780 54.840 -0.090 0.000 0.749 75 L CB -0.351 41.630 42.059 -0.130 0.000 0.893 75 L HN 0.248 nan 8.230 nan 0.000 0.432 76 M N -0.657 118.891 119.600 -0.087 0.000 2.117 76 M HA -0.233 4.230 4.480 -0.028 0.000 0.262 76 M C 1.976 178.240 176.300 -0.060 0.000 1.065 76 M CA 1.801 57.051 55.300 -0.083 0.000 1.114 76 M CB -1.117 31.405 32.600 -0.130 0.000 1.361 76 M HN 0.246 nan 8.290 nan 0.000 0.408 77 D N 0.251 120.622 120.400 -0.048 0.000 2.144 77 D HA -0.108 4.515 4.640 -0.028 0.000 0.200 77 D C 2.065 178.351 176.300 -0.022 0.000 0.978 77 D CA 0.862 54.846 54.000 -0.028 0.000 0.833 77 D CB -0.002 40.792 40.800 -0.010 0.000 0.961 77 D HN 0.283 nan 8.370 nan 0.000 0.470 78 L N -0.204 121.006 121.223 -0.021 0.000 2.261 78 L HA -0.081 4.242 4.340 -0.028 0.000 0.216 78 L C 1.681 178.544 176.870 -0.012 0.000 1.114 78 L CA 0.916 55.751 54.840 -0.010 0.000 0.777 78 L CB -0.044 42.012 42.059 -0.005 0.000 0.910 78 L HN 0.017 nan 8.230 nan 0.000 0.440 79 S N -1.045 114.638 115.700 -0.029 0.000 2.554 79 S HA 0.151 4.604 4.470 -0.028 0.000 0.226 79 S C 1.658 176.218 174.600 -0.067 0.000 0.980 79 S CA -0.299 57.874 58.200 -0.046 0.000 0.939 79 S CB 0.257 63.432 63.200 -0.041 0.000 0.832 79 S HN 0.308 nan 8.310 nan 0.000 0.486 80 I N 2.133 122.673 120.570 -0.049 0.000 2.264 80 I HA -0.226 3.927 4.170 -0.028 0.000 0.248 80 I C 0.788 176.869 176.117 -0.060 0.000 1.111 80 I CA 1.334 62.605 61.300 -0.048 0.000 1.382 80 I CB 0.098 38.081 38.000 -0.028 0.000 1.060 80 I HN 0.218 nan 8.210 nan 0.000 0.418 81 N N 0.883 119.544 118.700 -0.066 0.000 2.205 81 N HA 0.100 4.823 4.740 -0.028 0.000 0.201 81 N C -0.255 175.111 175.510 -0.240 0.000 1.128 81 N CA 0.149 53.155 53.050 -0.074 0.000 0.867 81 N CB 0.271 38.764 38.487 0.010 0.000 0.996 81 N HN 0.304 nan 8.380 nan 0.000 0.503 82 K N 1.612 121.801 120.400 -0.351 0.000 2.349 82 K HA 0.112 4.415 4.320 -0.028 0.000 0.288 82 K C -0.155 176.022 176.600 -0.705 0.000 1.058 82 K CA -0.252 55.543 56.287 -0.820 0.000 0.953 82 K CB 0.506 32.750 32.500 -0.426 0.000 0.997 82 K HN -0.095 nan 8.250 nan 0.000 0.477 83 N N 2.898 120.969 118.700 -1.048 0.000 2.439 83 N HA 0.005 4.728 4.740 -0.028 0.000 0.249 83 N C 0.134 175.554 175.510 -0.151 0.000 1.003 83 N CA -0.503 52.339 53.050 -0.345 0.000 0.942 83 N CB 0.506 38.929 38.487 -0.108 0.000 1.115 83 N HN 0.674 nan 8.380 nan 0.000 0.505 84 W N 5.116 126.284 121.300 -0.221 0.000 2.392 84 W HA -0.055 4.587 4.660 -0.030 0.000 0.279 84 W C 1.205 177.627 176.519 -0.162 0.000 1.225 84 W CA 0.461 57.708 57.345 -0.162 0.000 1.233 84 W CB 0.063 29.435 29.460 -0.145 0.000 1.122 84 W HN 0.580 nan 8.180 nan 0.000 0.561 85 I N 0.547 121.003 120.570 -0.191 0.000 3.226 85 I HA -0.020 4.133 4.170 -0.028 0.000 0.277 85 I C 0.407 176.280 176.117 -0.408 0.000 1.243 85 I CA 0.953 61.942 61.300 -0.518 0.000 1.459 85 I CB -0.465 37.113 38.000 -0.703 0.000 1.093 85 I HN -0.218 nan 8.210 nan 0.000 0.453 86 D N 0.340 120.631 120.400 -0.181 0.000 2.524 86 D HA 0.065 4.688 4.640 -0.028 0.000 0.222 86 D C 1.143 177.420 176.300 -0.039 0.000 1.142 86 D CA -0.019 53.954 54.000 -0.045 0.000 0.973 86 D CB 0.618 41.510 40.800 0.153 0.000 1.025 86 D HN -0.126 nan 8.370 nan 0.000 0.519 87 K N 1.352 121.618 120.400 -0.224 0.000 2.148 87 K HA -0.087 4.216 4.320 -0.028 0.000 0.204 87 K C 1.637 178.150 176.600 -0.145 0.000 1.050 87 K CA 0.613 56.736 56.287 -0.273 0.000 0.942 87 K CB 0.013 32.180 32.500 -0.555 0.000 0.724 87 K HN 0.480 nan 8.250 nan 0.000 0.446 88 E N 0.218 120.374 120.200 -0.073 0.000 2.077 88 E HA -0.219 4.114 4.350 -0.028 0.000 0.193 88 E C 1.650 178.219 176.600 -0.051 0.000 0.989 88 E CA 1.335 57.782 56.400 0.078 0.000 0.800 88 E CB 0.141 29.927 29.700 0.144 0.000 0.746 88 E HN 0.228 nan 8.360 nan 0.000 0.452 89 E N -0.838 119.260 120.200 -0.171 0.000 2.216 89 E HA -0.051 4.282 4.350 -0.028 0.000 0.192 89 E C -0.304 175.907 176.600 -0.649 0.000 0.973 89 E CA 0.608 56.737 56.400 -0.451 0.000 0.851 89 E CB 0.210 29.503 29.700 -0.679 0.000 0.804 89 E HN 0.238 nan 8.360 nan 0.000 0.477 90 Y N 0.473 120.750 120.300 -0.039 0.000 2.726 90 Y HA 0.342 4.875 4.550 -0.029 0.000 0.367 90 Y C -1.866 173.997 175.900 -0.060 0.000 1.038 90 Y CA -2.221 55.854 58.100 -0.042 0.000 1.174 90 Y CB 1.226 39.661 38.460 -0.042 0.000 1.265 90 Y HN 0.111 nan 8.280 nan 0.000 0.622 91 P HA -0.107 nan 4.420 nan 0.000 0.231 91 P C 1.315 178.620 177.300 0.009 0.000 1.168 91 P CA 0.892 63.994 63.100 0.003 0.000 0.779 91 P CB 0.714 32.421 31.700 0.011 0.000 0.844 92 Q N 0.446 120.266 119.800 0.032 0.000 2.096 92 Q HA -0.004 4.319 4.340 -0.028 0.000 0.197 92 Q C 2.364 178.371 176.000 0.013 0.000 0.964 92 Q CA 1.572 57.389 55.803 0.023 0.000 0.838 92 Q CB -1.033 27.727 28.738 0.037 0.000 0.906 92 Q HN 0.052 nan 8.270 nan 0.000 0.444 93 S N 0.273 116.002 115.700 0.048 0.000 2.370 93 S HA -0.175 4.278 4.470 -0.028 0.000 0.226 93 S C 1.884 176.481 174.600 -0.005 0.000 1.033 93 S CA 1.062 59.282 58.200 0.034 0.000 1.011 93 S CB -0.536 62.697 63.200 0.055 0.000 0.852 93 S HN 0.568 nan 8.310 nan 0.000 0.457 94 A N 1.645 124.439 122.820 -0.043 0.000 1.877 94 A HA 0.049 4.353 4.320 -0.028 0.000 0.216 94 A C 2.382 179.928 177.584 -0.064 0.000 1.186 94 A CA 1.806 53.779 52.037 -0.107 0.000 0.620 94 A CB -1.179 17.726 19.000 -0.159 0.000 0.822 94 A HN 0.529 nan 8.150 nan 0.000 0.443 95 A N -0.282 122.507 122.820 -0.050 0.000 1.940 95 A HA -0.106 4.197 4.320 -0.028 0.000 0.219 95 A C 2.136 179.662 177.584 -0.097 0.000 1.176 95 A CA 1.616 53.621 52.037 -0.053 0.000 0.631 95 A CB -0.576 18.401 19.000 -0.039 0.000 0.814 95 A HN 0.518 nan 8.150 nan 0.000 0.446 96 I N -0.690 119.796 120.570 -0.140 0.000 2.286 96 I HA -0.203 3.950 4.170 -0.028 0.000 0.245 96 I C 2.288 178.316 176.117 -0.148 0.000 1.104 96 I CA 1.616 62.726 61.300 -0.317 0.000 1.397 96 I CB -0.357 37.446 38.000 -0.328 0.000 1.072 96 I HN 0.342 nan 8.210 nan 0.000 0.417 97 D N 1.236 121.653 120.400 0.029 0.000 2.116 97 D HA -0.212 4.411 4.640 -0.028 0.000 0.193 97 D C 2.227 178.631 176.300 0.174 0.000 0.998 97 D CA 1.618 55.744 54.000 0.210 0.000 0.836 97 D CB -0.133 40.829 40.800 0.269 0.000 0.951 97 D HN 0.222 nan 8.370 nan 0.000 0.449 98 L N -0.332 120.938 121.223 0.078 0.000 2.131 98 L HA -0.110 4.213 4.340 -0.028 0.000 0.210 98 L C 2.756 179.655 176.870 0.048 0.000 1.092 98 L CA 0.939 55.822 54.840 0.072 0.000 0.759 98 L CB -0.353 41.725 42.059 0.032 0.000 0.903 98 L HN 0.059 nan 8.230 nan 0.000 0.435 99 R N -0.795 119.706 120.500 0.002 0.000 2.073 99 R HA -0.167 4.156 4.340 -0.028 0.000 0.234 99 R C 2.450 178.791 176.300 0.068 0.000 1.134 99 R CA 1.782 57.892 56.100 0.017 0.000 0.952 99 R CB -0.725 29.548 30.300 -0.044 0.000 0.850 99 R HN 0.405 nan 8.270 nan 0.000 0.433 100 C N 0.063 119.413 119.300 0.083 0.000 2.398 100 C HA -0.097 4.347 4.460 -0.028 0.000 0.276 100 C C 2.723 177.613 174.990 -0.166 0.000 1.222 100 C CA 0.568 59.613 59.018 0.045 0.000 1.746 100 C CB -0.753 26.952 27.740 -0.057 0.000 2.039 100 C HN 0.313 nan 8.230 nan 0.000 0.470 101 V N 1.830 121.713 119.914 -0.052 0.000 2.332 101 V HA -0.222 3.881 4.120 -0.028 0.000 0.248 101 V C 2.219 178.276 176.094 -0.061 0.000 1.055 101 V CA 2.119 64.415 62.300 -0.007 0.000 1.038 101 V CB -0.701 31.234 31.823 0.187 0.000 0.651 101 V HN 0.541 nan 8.190 nan 0.000 0.450 102 N N -0.242 118.438 118.700 -0.034 0.000 2.188 102 N HA -0.085 4.638 4.740 -0.028 0.000 0.184 102 N C 1.811 177.245 175.510 -0.126 0.000 1.018 102 N CA 1.507 54.523 53.050 -0.056 0.000 0.858 102 N CB -0.296 38.178 38.487 -0.021 0.000 0.989 102 N HN 0.448 nan 8.380 nan 0.000 0.426 103 M N -0.098 119.418 119.600 -0.140 0.000 2.099 103 M HA -0.087 4.376 4.480 -0.028 0.000 0.262 103 M C 2.056 178.094 176.300 -0.437 0.000 1.067 103 M CA 1.040 56.193 55.300 -0.245 0.000 1.124 103 M CB -0.154 32.328 32.600 -0.197 0.000 1.353 103 M HN -0.107 nan 8.290 nan 0.000 0.410 104 V N 0.402 120.009 119.914 -0.512 0.000 2.358 104 V HA -0.230 3.873 4.120 -0.028 0.000 0.246 104 V C 2.655 178.295 176.094 -0.757 0.000 1.047 104 V CA 1.879 63.696 62.300 -0.806 0.000 1.035 104 V CB -1.295 29.991 31.823 -0.896 0.000 0.658 104 V HN 0.512 nan 8.190 nan 0.000 0.452 105 A N 0.474 123.064 122.820 -0.383 0.000 1.892 105 A HA -0.374 3.929 4.320 -0.028 0.000 0.218 105 A C 2.060 179.547 177.584 -0.161 0.000 1.188 105 A CA 2.603 54.544 52.037 -0.160 0.000 0.631 105 A CB -0.849 18.096 19.000 -0.092 0.000 0.822 105 A HN 0.637 nan 8.150 nan 0.000 0.447 106 D N -0.995 119.269 120.400 -0.228 0.000 2.117 106 D HA -0.129 4.495 4.640 -0.028 0.000 0.198 106 D C 1.716 177.823 176.300 -0.321 0.000 0.982 106 D CA 1.148 55.014 54.000 -0.224 0.000 0.828 106 D CB -0.216 40.463 40.800 -0.202 0.000 0.967 106 D HN 0.234 nan 8.370 nan 0.000 0.464 107 L N -0.353 120.621 121.223 -0.415 0.000 2.127 107 L HA -0.081 4.242 4.340 -0.028 0.000 0.211 107 L C 0.991 177.696 176.870 -0.275 0.000 1.089 107 L CA 1.208 55.776 54.840 -0.455 0.000 0.757 107 L CB -0.357 41.322 42.059 -0.633 0.000 0.899 107 L HN 0.276 nan 8.230 nan 0.000 0.434 108 W N -0.473 120.656 121.300 -0.285 0.000 3.330 108 W HA 0.238 4.881 4.660 -0.028 0.000 0.348 108 W C 0.621 177.107 176.519 -0.056 0.000 1.205 108 W CA -0.321 56.857 57.345 -0.277 0.000 1.841 108 W CB -1.103 28.192 29.460 -0.275 0.000 1.084 108 W HN 0.348 nan 8.180 nan 0.000 0.665 109 H N -1.269 117.840 119.070 0.065 0.000 2.861 109 H HA -0.168 4.371 4.556 -0.028 0.000 0.289 109 H C 1.026 176.400 175.328 0.077 0.000 1.176 109 H CA 0.839 56.898 56.048 0.020 0.000 1.146 109 H CB -1.749 27.976 29.762 -0.062 0.000 1.330 109 H HN 0.109 nan 8.280 nan 0.000 0.379 110 A N 1.371 124.287 122.820 0.160 0.000 2.565 110 A HA 0.250 4.553 4.320 -0.028 0.000 0.237 110 A C -1.453 176.051 177.584 -0.133 0.000 1.053 110 A CA -0.586 51.316 52.037 -0.225 0.000 0.755 110 A CB 0.130 18.898 19.000 -0.386 0.000 0.980 110 A HN 0.068 nan 8.150 nan 0.000 0.506 111 P HA 0.198 nan 4.420 nan 0.000 0.266 111 P C -0.030 177.223 177.300 -0.079 0.000 1.193 111 P CA 0.601 63.650 63.100 -0.084 0.000 0.770 111 P CB 0.426 32.075 31.700 -0.084 0.000 0.836 112 A N 4.770 127.561 122.820 -0.048 0.000 2.520 112 A HA 0.289 4.592 4.320 -0.028 0.000 0.245 112 A C -1.693 175.868 177.584 -0.038 0.000 1.072 112 A CA -0.810 51.202 52.037 -0.041 0.000 0.761 112 A CB -1.146 17.838 19.000 -0.027 0.000 1.004 112 A HN 0.423 nan 8.150 nan 0.000 0.499 113 P HA 0.151 nan 4.420 nan 0.000 0.271 113 P C 0.219 177.510 177.300 -0.014 0.000 1.226 113 P CA -0.211 62.876 63.100 -0.023 0.000 0.765 113 P CB 0.829 32.519 31.700 -0.015 0.000 0.835 114 K N 2.330 122.723 120.400 -0.012 0.000 2.173 114 K HA -0.187 4.116 4.320 -0.028 0.000 0.207 114 K C 1.320 177.918 176.600 -0.004 0.000 1.046 114 K CA 1.790 58.072 56.287 -0.007 0.000 0.929 114 K CB -0.266 32.230 32.500 -0.006 0.000 0.720 114 K HN 0.548 nan 8.250 nan 0.000 0.453 115 N N -0.743 117.956 118.700 -0.002 0.000 2.214 115 N HA 0.049 4.772 4.740 -0.028 0.000 0.214 115 N C 0.901 176.413 175.510 0.004 0.000 1.132 115 N CA 0.690 53.741 53.050 0.002 0.000 0.856 115 N CB 0.909 39.400 38.487 0.005 0.000 1.020 115 N HN 0.265 nan 8.380 nan 0.000 0.509 116 G N 0.123 108.924 108.800 0.001 0.000 2.245 116 G HA2 -0.337 3.606 3.960 -0.028 0.000 0.264 116 G HA3 -0.337 3.606 3.960 -0.028 0.000 0.264 116 G C -0.085 174.818 174.900 0.005 0.000 0.985 116 G CA 0.642 45.743 45.100 0.001 0.000 0.625 116 G HN 0.654 nan 8.290 nan 0.000 0.536 117 Q N 0.841 120.648 119.800 0.011 0.000 2.348 117 Q HA 0.766 5.090 4.340 -0.028 0.000 0.265 117 Q C 0.354 176.370 176.000 0.027 0.000 0.998 117 Q CA 0.372 56.188 55.803 0.022 0.000 0.831 117 Q CB 1.162 29.919 28.738 0.032 0.000 1.251 117 Q HN 1.148 nan 8.270 nan 0.000 0.456 118 A N 3.012 125.847 122.820 0.025 0.000 2.507 118 A HA 0.306 4.609 4.320 -0.028 0.000 0.235 118 A C -0.453 177.191 177.584 0.099 0.000 1.070 118 A CA -0.235 51.822 52.037 0.034 0.000 0.768 118 A CB 0.374 19.381 19.000 0.012 0.000 1.011 118 A HN 0.606 nan 8.150 nan 0.000 0.502 119 V N 2.332 122.327 119.914 0.135 0.000 2.348 119 V HA 0.651 4.754 4.120 -0.028 0.000 0.270 119 V C 0.811 177.178 176.094 0.455 0.000 1.037 119 V CA 0.820 63.266 62.300 0.244 0.000 0.872 119 V CB -0.014 31.939 31.823 0.216 0.000 1.002 119 V HN 1.483 nan 8.190 nan 0.000 0.464 120 G N 2.912 112.013 108.800 0.503 0.000 2.349 120 G HA2 0.566 4.509 3.960 -0.028 0.000 0.294 120 G HA3 0.566 4.509 3.960 -0.028 0.000 0.294 120 G C -1.129 174.106 174.900 0.558 0.000 1.380 120 G CA -0.080 45.391 45.100 0.618 0.000 0.811 120 G HN 0.644 nan 8.290 nan 0.000 0.519 121 T N -0.346 114.543 114.554 0.559 0.000 2.982 121 T HA 0.465 4.798 4.350 -0.028 0.000 0.321 121 T C -0.621 174.333 174.700 0.423 0.000 1.229 121 T CA -0.660 61.748 62.100 0.512 0.000 1.044 121 T CB 1.468 70.634 68.868 0.496 0.000 1.184 121 T HN 0.759 nan 8.240 nan 0.000 0.477 122 N N 2.051 120.967 118.700 0.359 0.000 2.441 122 N HA 0.255 4.978 4.740 -0.028 0.000 0.251 122 N C -0.032 175.238 175.510 -0.399 0.000 1.242 122 N CA 0.510 53.375 53.050 -0.307 0.000 0.898 122 N CB 0.845 39.115 38.487 -0.362 0.000 1.100 122 N HN 0.835 nan 8.380 nan 0.000 0.443 123 T N -0.081 114.121 114.554 -0.587 0.000 2.831 123 T HA 0.366 4.699 4.350 -0.028 0.000 0.287 123 T C 1.475 175.858 174.700 -0.529 0.000 1.070 123 T CA -0.847 60.958 62.100 -0.492 0.000 1.010 123 T CB 0.806 69.494 68.868 -0.301 0.000 1.264 123 T HN 0.278 nan 8.240 nan 0.000 0.532 124 I N 0.763 121.105 120.570 -0.381 0.000 2.546 124 I HA 0.244 4.398 4.170 -0.028 0.000 0.255 124 I C 1.404 177.425 176.117 -0.160 0.000 1.163 124 I CA 1.470 62.607 61.300 -0.271 0.000 1.457 124 I CB -0.947 36.941 38.000 -0.186 0.000 1.092 124 I HN 1.021 nan 8.210 nan 0.000 0.434 125 G N -1.479 107.211 108.800 -0.183 0.000 2.427 125 G HA2 0.150 4.093 3.960 -0.028 0.000 0.306 125 G HA3 0.150 4.093 3.960 -0.028 0.000 0.306 125 G C 0.157 174.978 174.900 -0.132 0.000 1.280 125 G CA 0.082 45.097 45.100 -0.142 0.000 0.837 125 G HN -0.160 nan 8.290 nan 0.000 0.482 126 S N -0.589 115.068 115.700 -0.070 0.000 2.402 126 S HA -0.046 4.407 4.470 -0.028 0.000 0.229 126 S C 2.540 177.074 174.600 -0.110 0.000 1.021 126 S CA 1.788 59.959 58.200 -0.049 0.000 0.974 126 S CB -0.228 62.974 63.200 0.003 0.000 0.800 126 S HN 0.608 nan 8.310 nan 0.000 0.484 127 S N 1.148 116.791 115.700 -0.094 0.000 2.351 127 S HA -0.191 4.262 4.470 -0.028 0.000 0.220 127 S C 1.931 176.441 174.600 -0.150 0.000 1.035 127 S CA 1.680 59.801 58.200 -0.131 0.000 1.031 127 S CB -0.400 62.768 63.200 -0.053 0.000 0.928 127 S HN 0.646 nan 8.310 nan 0.000 0.433 128 E N 0.270 120.403 120.200 -0.112 0.000 2.058 128 E HA -0.152 4.181 4.350 -0.028 0.000 0.194 128 E C 2.162 178.656 176.600 -0.177 0.000 0.997 128 E CA 1.066 57.393 56.400 -0.122 0.000 0.801 128 E CB -0.383 29.241 29.700 -0.128 0.000 0.746 128 E HN 0.541 nan 8.360 nan 0.000 0.450 129 A N 0.620 123.345 122.820 -0.159 0.000 1.917 129 A HA -0.251 4.052 4.320 -0.028 0.000 0.219 129 A C 2.520 179.986 177.584 -0.198 0.000 1.182 129 A CA 1.656 53.618 52.037 -0.125 0.000 0.633 129 A CB -1.101 17.879 19.000 -0.034 0.000 0.819 129 A HN 0.545 nan 8.150 nan 0.000 0.448 130 C N -0.558 118.548 119.300 -0.323 0.000 2.413 130 C HA -0.183 4.261 4.460 -0.028 0.000 0.277 130 C C 2.976 177.474 174.990 -0.820 0.000 1.228 130 C CA 1.508 60.093 59.018 -0.722 0.000 1.731 130 C CB -1.095 25.928 27.740 -1.194 0.000 2.042 130 C HN 0.630 nan 8.230 nan 0.000 0.468 131 M N 0.717 119.979 119.600 -0.564 0.000 2.108 131 M HA -0.117 4.346 4.480 -0.028 0.000 0.261 131 M C 2.055 178.084 176.300 -0.452 0.000 1.066 131 M CA 1.797 56.804 55.300 -0.488 0.000 1.107 131 M CB -1.605 30.866 32.600 -0.217 0.000 1.356 131 M HN 0.398 nan 8.290 nan 0.000 0.406 132 L N -0.321 120.704 121.223 -0.329 0.000 2.083 132 L HA -0.089 4.235 4.340 -0.028 0.000 0.209 132 L C 2.816 179.792 176.870 0.177 0.000 1.083 132 L CA 1.296 55.992 54.840 -0.240 0.000 0.752 132 L CB -1.526 40.303 42.059 -0.384 0.000 0.899 132 L HN 0.392 nan 8.230 nan 0.000 0.433 133 G N -0.118 108.654 108.800 -0.047 0.000 2.408 133 G HA2 -0.145 3.798 3.960 -0.028 0.000 0.217 133 G HA3 -0.145 3.798 3.960 -0.028 0.000 0.217 133 G C 1.597 176.422 174.900 -0.125 0.000 1.150 133 G CA 0.713 45.774 45.100 -0.066 0.000 0.776 133 G HN 0.468 nan 8.290 nan 0.000 0.542 134 G N 0.618 109.143 108.800 -0.458 0.000 2.404 134 G HA2 -0.142 3.801 3.960 -0.028 0.000 0.215 134 G HA3 -0.142 3.801 3.960 -0.028 0.000 0.215 134 G C 1.886 176.687 174.900 -0.165 0.000 1.174 134 G CA 0.869 45.514 45.100 -0.759 0.000 0.780 134 G HN 0.373 nan 8.290 nan 0.000 0.537 135 M N 0.842 120.407 119.600 -0.058 0.000 2.065 135 M HA -0.073 4.390 4.480 -0.028 0.000 0.259 135 M C 3.120 179.624 176.300 0.340 0.000 1.069 135 M CA 1.571 56.970 55.300 0.166 0.000 1.110 135 M CB -0.421 32.194 32.600 0.025 0.000 1.328 135 M HN 0.323 nan 8.290 nan 0.000 0.405 136 A N 0.110 123.127 122.820 0.329 0.000 1.917 136 A HA -0.238 4.065 4.320 -0.028 0.000 0.219 136 A C 2.148 179.962 177.584 0.383 0.000 1.182 136 A CA 1.947 54.179 52.037 0.325 0.000 0.633 136 A CB -0.751 18.554 19.000 0.509 0.000 0.819 136 A HN 0.503 nan 8.150 nan 0.000 0.448 137 M N -1.222 118.589 119.600 0.351 0.000 2.159 137 M HA -0.174 4.289 4.480 -0.028 0.000 0.263 137 M C 2.317 178.854 176.300 0.395 0.000 1.063 137 M CA 2.103 57.593 55.300 0.317 0.000 1.110 137 M CB -0.227 32.490 32.600 0.196 0.000 1.374 137 M HN 0.549 nan 8.290 nan 0.000 0.411 138 K N -0.264 120.418 120.400 0.470 0.000 2.025 138 K HA -0.191 4.112 4.320 -0.028 0.000 0.207 138 K C 1.967 178.915 176.600 0.581 0.000 1.049 138 K CA 1.258 57.871 56.287 0.543 0.000 0.933 138 K CB -0.164 32.693 32.500 0.595 0.000 0.714 138 K HN 0.442 nan 8.250 nan 0.000 0.438 139 W N 1.484 122.942 121.300 0.264 0.000 2.388 139 W HA -0.118 4.526 4.660 -0.027 0.000 0.294 139 W C 2.100 178.712 176.519 0.156 0.000 1.212 139 W CA 0.870 58.324 57.345 0.182 0.000 1.271 139 W CB -0.022 29.495 29.460 0.095 0.000 1.126 139 W HN 0.194 nan 8.180 nan 0.000 0.535 140 R N -0.868 119.870 120.500 0.398 0.000 2.081 140 R HA -0.228 4.096 4.340 -0.028 0.000 0.235 140 R C 1.983 178.427 176.300 0.239 0.000 1.131 140 R CA 2.090 58.351 56.100 0.268 0.000 0.960 140 R CB -1.206 29.252 30.300 0.263 0.000 0.856 140 R HN 0.234 nan 8.270 nan 0.000 0.436 141 W N 1.695 123.070 121.300 0.125 0.000 2.355 141 W HA -0.127 4.516 4.660 -0.028 0.000 0.309 141 W C 2.173 178.715 176.519 0.038 0.000 1.206 141 W CA 1.119 58.515 57.345 0.085 0.000 1.284 141 W CB -0.165 29.355 29.460 0.101 0.000 1.145 141 W HN -0.130 nan 8.180 nan 0.000 0.502 142 R N 0.536 120.993 120.500 -0.071 0.000 2.083 142 R HA -0.183 4.140 4.340 -0.028 0.000 0.237 142 R C 2.250 178.330 176.300 -0.366 0.000 1.137 142 R CA 2.090 57.930 56.100 -0.432 0.000 0.951 142 R CB -0.443 29.692 30.300 -0.276 0.000 0.851 142 R HN 0.207 nan 8.270 nan 0.000 0.434 143 K N -0.234 120.056 120.400 -0.183 0.000 2.103 143 K HA -0.170 4.133 4.320 -0.028 0.000 0.207 143 K C 2.221 178.737 176.600 -0.141 0.000 1.048 143 K CA 1.168 57.381 56.287 -0.124 0.000 0.930 143 K CB -0.143 32.344 32.500 -0.021 0.000 0.716 143 K HN 0.089 nan 8.250 nan 0.000 0.444 144 R N 0.412 120.820 120.500 -0.154 0.000 2.075 144 R HA -0.054 4.270 4.340 -0.028 0.000 0.232 144 R C 2.194 178.363 176.300 -0.218 0.000 1.126 144 R CA 1.268 57.282 56.100 -0.143 0.000 0.963 144 R CB 0.032 30.280 30.300 -0.086 0.000 0.858 144 R HN 0.166 nan 8.270 nan 0.000 0.435 145 M N 0.174 119.536 119.600 -0.397 0.000 2.132 145 M HA -0.105 4.358 4.480 -0.028 0.000 0.263 145 M C 1.833 177.977 176.300 -0.261 0.000 1.065 145 M CA 1.548 56.615 55.300 -0.387 0.000 1.122 145 M CB -0.741 31.464 32.600 -0.658 0.000 1.365 145 M HN 0.151 nan 8.290 nan 0.000 0.411 146 E N 0.968 121.012 120.200 -0.260 0.000 2.058 146 E HA -0.159 4.174 4.350 -0.028 0.000 0.194 146 E C 2.097 178.624 176.600 -0.121 0.000 0.997 146 E CA 1.518 57.815 56.400 -0.172 0.000 0.801 146 E CB -0.232 29.371 29.700 -0.161 0.000 0.746 146 E HN 0.521 nan 8.360 nan 0.000 0.450 147 A N 0.904 123.657 122.820 -0.112 0.000 2.024 147 A HA -0.117 4.186 4.320 -0.028 0.000 0.220 147 A C 2.181 179.722 177.584 -0.071 0.000 1.164 147 A CA 1.720 53.711 52.037 -0.077 0.000 0.643 147 A CB -0.374 18.588 19.000 -0.064 0.000 0.806 147 A HN 0.289 nan 8.150 nan 0.000 0.451 148 A N -2.454 120.313 122.820 -0.089 0.000 2.303 148 A HA 0.453 4.756 4.320 -0.028 0.000 0.217 148 A C 1.707 179.251 177.584 -0.066 0.000 1.205 148 A CA 1.067 53.062 52.037 -0.071 0.000 0.875 148 A CB -0.539 18.417 19.000 -0.074 0.000 0.910 148 A HN 1.851 nan 8.150 nan 0.000 0.501 149 G N -0.054 108.700 108.800 -0.078 0.000 2.136 149 G HA2 -0.248 3.695 3.960 -0.028 0.000 0.242 149 G HA3 -0.248 3.695 3.960 -0.028 0.000 0.242 149 G C 0.067 174.929 174.900 -0.064 0.000 0.989 149 G CA 0.533 45.595 45.100 -0.064 0.000 0.682 149 G HN 0.602 nan 8.290 nan 0.000 0.522 150 K N 0.558 120.906 120.400 -0.087 0.000 2.098 150 K HA 0.552 4.855 4.320 -0.028 0.000 0.258 150 K C -2.435 174.115 176.600 -0.083 0.000 0.973 150 K CA -1.954 54.291 56.287 -0.070 0.000 0.898 150 K CB 1.252 33.718 32.500 -0.057 0.000 1.057 150 K HN 0.017 nan 8.250 nan 0.000 0.447 151 P HA 0.010 nan 4.420 nan 0.000 0.272 151 P C 0.007 177.292 177.300 -0.025 0.000 1.223 151 P CA -0.198 62.891 63.100 -0.019 0.000 0.784 151 P CB 0.419 32.134 31.700 0.026 0.000 0.923 152 T N -3.663 110.879 114.554 -0.021 0.000 3.296 152 T HA 0.108 4.441 4.350 -0.028 0.000 0.285 152 T C 0.401 175.252 174.700 0.252 0.000 1.014 152 T CA -0.307 61.804 62.100 0.019 0.000 0.920 152 T CB -0.592 68.161 68.868 -0.192 0.000 1.143 152 T HN 0.411 nan 8.240 nan 0.000 0.522 153 D N 0.809 121.326 120.400 0.195 0.000 2.369 153 D HA 0.046 4.670 4.640 -0.028 0.000 0.211 153 D C 0.540 176.933 176.300 0.155 0.000 1.077 153 D CA -0.312 53.781 54.000 0.155 0.000 0.842 153 D CB 0.214 41.068 40.800 0.089 0.000 0.947 153 D HN 0.341 nan 8.370 nan 0.000 0.509 154 K N 1.876 122.395 120.400 0.200 0.000 3.163 154 K HA 0.263 4.566 4.320 -0.028 0.000 0.186 154 K C -2.610 174.018 176.600 0.046 0.000 1.111 154 K CA -1.351 55.007 56.287 0.118 0.000 0.918 154 K CB 1.742 34.301 32.500 0.099 0.000 1.059 154 K HN 0.158 nan 8.250 nan 0.000 0.558 155 P HA 0.005 nan 4.420 nan 0.000 0.271 155 P C -0.984 176.160 177.300 -0.260 0.000 1.218 155 P CA -0.166 62.649 63.100 -0.475 0.000 0.780 155 P CB 0.627 32.012 31.700 -0.524 0.000 0.901 156 N N 1.605 120.121 118.700 -0.306 0.000 2.321 156 N HA 0.549 5.272 4.740 -0.028 0.000 0.290 156 N C -1.474 173.949 175.510 -0.145 0.000 1.212 156 N CA -0.967 51.992 53.050 -0.152 0.000 0.767 156 N CB 1.199 39.630 38.487 -0.094 0.000 1.494 156 N HN 0.198 nan 8.380 nan 0.000 0.479 157 L N 1.469 122.655 121.223 -0.062 0.000 2.385 157 L HA 0.642 4.965 4.340 -0.028 0.000 0.273 157 L C -1.535 175.286 176.870 -0.082 0.000 0.990 157 L CA -0.865 53.940 54.840 -0.057 0.000 0.821 157 L CB 1.638 43.725 42.059 0.048 0.000 1.279 157 L HN 0.567 nan 8.230 nan 0.000 0.412 158 V N 4.964 124.808 119.914 -0.116 0.000 2.398 158 V HA 0.691 4.794 4.120 -0.028 0.000 0.286 158 V C 0.205 176.211 176.094 -0.146 0.000 1.026 158 V CA -0.299 61.932 62.300 -0.115 0.000 0.868 158 V CB 1.348 33.101 31.823 -0.117 0.000 0.982 158 V HN 1.019 nan 8.190 nan 0.000 0.443 159 C N 2.443 121.669 119.300 -0.123 0.000 3.306 159 C HA 0.927 5.370 4.460 -0.028 0.000 0.335 159 C C 0.510 175.463 174.990 -0.061 0.000 1.382 159 C CA -0.125 58.809 59.018 -0.139 0.000 1.254 159 C CB 1.129 28.729 27.740 -0.233 0.000 1.555 159 C HN 1.001 nan 8.230 nan 0.000 0.463 160 G N -0.239 108.543 108.800 -0.030 0.000 2.695 160 G HA2 0.733 4.676 3.960 -0.028 0.000 0.213 160 G HA3 0.733 4.676 3.960 -0.028 0.000 0.213 160 G C -2.597 172.361 174.900 0.098 0.000 1.406 160 G CA -0.853 44.280 45.100 0.054 0.000 1.049 160 G HN 0.757 nan 8.290 nan 0.000 0.573 161 P HA 0.186 nan 4.420 nan 0.000 0.249 161 P C 0.372 177.895 177.300 0.372 0.000 1.737 161 P CA -0.322 62.954 63.100 0.292 0.000 1.128 161 P CB -0.183 31.734 31.700 0.361 0.000 1.942 162 V N -0.190 119.892 119.914 0.280 0.000 3.003 162 V HA 0.237 4.340 4.120 -0.028 0.000 0.305 162 V C 0.711 177.045 176.094 0.401 0.000 1.078 162 V CA -0.734 61.720 62.300 0.256 0.000 1.083 162 V CB 0.465 32.366 31.823 0.130 0.000 1.039 162 V HN 0.243 nan 8.190 nan 0.000 0.481 163 Q N 1.088 121.080 119.800 0.321 0.000 2.417 163 Q HA 0.203 4.526 4.340 -0.028 0.000 0.241 163 Q C 0.979 177.201 176.000 0.370 0.000 1.008 163 Q CA 0.123 56.071 55.803 0.241 0.000 0.901 163 Q CB 1.137 29.926 28.738 0.086 0.000 1.259 163 Q HN 0.946 nan 8.270 nan 0.000 0.489 164 I N 1.986 122.750 120.570 0.322 0.000 2.530 164 I HA -0.302 3.851 4.170 -0.028 0.000 0.257 164 I C 2.168 178.386 176.117 0.168 0.000 1.179 164 I CA 1.208 62.681 61.300 0.288 0.000 1.440 164 I CB 0.007 38.029 38.000 0.037 0.000 1.087 164 I HN 0.823 nan 8.210 nan 0.000 0.440 165 C N -1.081 118.234 119.300 0.025 0.000 2.432 165 C HA -0.107 4.336 4.460 -0.028 0.000 0.282 165 C C 2.196 177.055 174.990 -0.218 0.000 1.388 165 C CA -0.212 58.714 59.018 -0.152 0.000 1.777 165 C CB -2.084 25.470 27.740 -0.310 0.000 1.882 165 C HN 0.702 nan 8.230 nan 0.000 0.520 166 W N -0.166 121.172 121.300 0.063 0.000 2.658 166 W HA 0.111 4.754 4.660 -0.028 0.000 0.263 166 W C 2.872 179.387 176.519 -0.006 0.000 1.274 166 W CA 0.682 58.045 57.345 0.030 0.000 1.343 166 W CB -0.509 28.914 29.460 -0.061 0.000 1.106 166 W HN 0.441 nan 8.180 nan 0.000 0.615 167 H N 0.436 119.635 119.070 0.216 0.000 2.395 167 H HA -0.019 4.520 4.556 -0.028 0.000 0.299 167 H C 1.739 177.031 175.328 -0.059 0.000 1.070 167 H CA 1.295 57.399 56.048 0.094 0.000 1.356 167 H CB -0.028 29.771 29.762 0.061 0.000 1.401 167 H HN 0.229 nan 8.280 nan 0.000 0.524 168 K N 0.267 120.641 120.400 -0.044 0.000 2.025 168 K HA -0.116 4.188 4.320 -0.028 0.000 0.207 168 K C 2.067 178.453 176.600 -0.357 0.000 1.049 168 K CA 1.090 57.084 56.287 -0.487 0.000 0.933 168 K CB -0.240 32.039 32.500 -0.369 0.000 0.714 168 K HN 0.067 nan 8.250 nan 0.000 0.438 169 F N 1.933 121.852 119.950 -0.053 0.000 2.095 169 F HA -0.251 4.259 4.527 -0.028 0.000 0.298 169 F C 2.149 178.143 175.800 0.322 0.000 1.104 169 F CA 1.582 59.731 58.000 0.249 0.000 1.232 169 F CB -0.471 38.545 39.000 0.027 0.000 0.987 169 F HN -0.011 nan 8.300 nan 0.000 0.475 170 A N 0.313 123.184 122.820 0.084 0.000 1.877 170 A HA -0.212 4.092 4.320 -0.028 0.000 0.216 170 A C 2.264 179.819 177.584 -0.048 0.000 1.186 170 A CA 1.927 53.962 52.037 -0.004 0.000 0.620 170 A CB -0.849 18.222 19.000 0.119 0.000 0.822 170 A HN 0.457 nan 8.150 nan 0.000 0.443 171 R N -1.587 118.879 120.500 -0.057 0.000 2.062 171 R HA -0.123 4.200 4.340 -0.028 0.000 0.231 171 R C 1.974 178.310 176.300 0.059 0.000 1.136 171 R CA 1.844 57.928 56.100 -0.027 0.000 0.948 171 R CB -0.575 29.681 30.300 -0.073 0.000 0.845 171 R HN 0.566 nan 8.270 nan 0.000 0.430 172 Y N -1.394 118.864 120.300 -0.070 0.000 2.242 172 Y HA -0.151 4.382 4.550 -0.029 0.000 0.291 172 Y C 1.440 177.072 175.900 -0.447 0.000 1.137 172 Y CA 0.244 58.166 58.100 -0.298 0.000 1.181 172 Y CB -0.415 37.773 38.460 -0.453 0.000 0.989 172 Y HN 0.223 nan 8.280 nan 0.000 0.527 173 W N 0.663 121.884 121.300 -0.131 0.000 3.223 173 W HA 0.155 4.798 4.660 -0.029 0.000 0.389 173 W C -0.313 176.122 176.519 -0.140 0.000 1.118 173 W CA -0.050 57.192 57.345 -0.171 0.000 1.902 173 W CB -0.042 29.189 29.460 -0.382 0.000 1.094 173 W HN 0.106 nan 8.180 nan 0.000 0.666 174 D N 0.716 121.140 120.400 0.040 0.000 2.699 174 D HA -0.148 4.475 4.640 -0.028 0.000 0.239 174 D C -0.443 175.877 176.300 0.035 0.000 1.136 174 D CA 0.792 54.815 54.000 0.040 0.000 0.668 174 D CB -1.495 39.339 40.800 0.056 0.000 1.060 174 D HN -0.124 nan 8.370 nan 0.000 0.429 175 V N 0.692 120.604 119.914 -0.004 0.000 2.417 175 V HA 0.184 4.287 4.120 -0.028 0.000 0.291 175 V C 0.683 176.786 176.094 0.015 0.000 1.024 175 V CA -0.837 61.464 62.300 0.002 0.000 0.861 175 V CB 2.105 33.944 31.823 0.027 0.000 0.985 175 V HN 0.125 nan 8.190 nan 0.000 0.436 176 E N 4.743 124.945 120.200 0.004 0.000 2.366 176 E HA 0.131 4.464 4.350 -0.028 0.000 0.266 176 E C -0.839 175.771 176.600 0.017 0.000 1.015 176 E CA -0.394 56.013 56.400 0.013 0.000 0.906 176 E CB 0.802 30.504 29.700 0.003 0.000 0.979 176 E HN 0.543 nan 8.360 nan 0.000 0.443 177 L N 6.138 127.380 121.223 0.032 0.000 2.278 177 L HA 0.231 4.554 4.340 -0.028 0.000 0.287 177 L C -0.002 176.872 176.870 0.006 0.000 1.072 177 L CA -0.109 54.745 54.840 0.023 0.000 0.819 177 L CB 0.464 42.536 42.059 0.023 0.000 1.176 177 L HN 0.669 nan 8.230 nan 0.000 0.435 178 R N 4.073 124.563 120.500 -0.016 0.000 3.436 178 R HA 0.142 4.465 4.340 -0.028 0.000 0.247 178 R C -0.257 176.027 176.300 -0.026 0.000 1.434 178 R CA -0.194 55.894 56.100 -0.020 0.000 1.543 178 R CB 0.330 30.608 30.300 -0.036 0.000 1.289 178 R HN 0.549 nan 8.270 nan 0.000 0.664 179 E N 2.663 122.860 120.200 -0.005 0.000 2.180 179 E HA 0.049 4.382 4.350 -0.028 0.000 0.283 179 E C -0.460 176.147 176.600 0.011 0.000 1.061 179 E CA -0.706 55.695 56.400 0.003 0.000 0.861 179 E CB 0.553 30.276 29.700 0.039 0.000 1.056 179 E HN 0.225 nan 8.360 nan 0.000 0.407 180 I N 8.371 128.943 120.570 0.004 0.000 2.587 180 I HA 0.051 4.204 4.170 -0.028 0.000 0.284 180 I C -1.918 174.210 176.117 0.019 0.000 1.134 180 I CA -1.996 59.308 61.300 0.008 0.000 1.410 180 I CB 0.318 38.322 38.000 0.007 0.000 1.392 180 I HN 0.447 nan 8.210 nan 0.000 0.545 181 P HA 0.133 nan 4.420 nan 0.000 0.276 181 P C -0.316 176.973 177.300 -0.019 0.000 1.230 181 P CA -0.386 62.715 63.100 0.002 0.000 0.776 181 P CB 0.491 32.188 31.700 -0.004 0.000 0.888 182 M N 3.768 123.348 119.600 -0.033 0.000 2.251 182 M HA 0.059 4.523 4.480 -0.028 0.000 0.343 182 M C 0.994 177.244 176.300 -0.082 0.000 1.245 182 M CA 1.023 56.269 55.300 -0.090 0.000 1.061 182 M CB 0.011 32.547 32.600 -0.106 0.000 1.723 182 M HN 0.388 nan 8.290 nan 0.000 0.449 183 R N 2.781 123.220 120.500 -0.101 0.000 2.707 183 R HA 0.672 4.995 4.340 -0.028 0.000 0.272 183 R C -3.150 173.096 176.300 -0.089 0.000 1.011 183 R CA -1.993 54.062 56.100 -0.076 0.000 0.893 183 R CB 0.255 30.525 30.300 -0.049 0.000 1.233 183 R HN 0.207 nan 8.270 nan 0.000 0.464 184 P HA 0.021 nan 4.420 nan 0.000 0.260 184 P C 0.621 177.888 177.300 -0.055 0.000 1.172 184 P CA 1.892 64.954 63.100 -0.063 0.000 0.760 184 P CB 0.720 32.394 31.700 -0.043 0.000 0.773 185 G N 2.505 111.271 108.800 -0.057 0.000 2.234 185 G HA2 -0.308 3.635 3.960 -0.028 0.000 0.260 185 G HA3 -0.308 3.635 3.960 -0.028 0.000 0.260 185 G C 0.270 175.147 174.900 -0.038 0.000 0.987 185 G CA 0.183 45.263 45.100 -0.033 0.000 0.625 185 G HN 0.613 nan 8.290 nan 0.000 0.532 186 Q N -0.304 119.450 119.800 -0.077 0.000 3.021 186 Q HA 0.584 4.908 4.340 -0.028 0.000 0.234 186 Q C 1.080 176.957 176.000 -0.205 0.000 0.930 186 Q CA -0.499 55.253 55.803 -0.086 0.000 0.714 186 Q CB 0.403 29.127 28.738 -0.024 0.000 1.325 186 Q HN 0.312 nan 8.270 nan 0.000 0.473 187 L N 2.168 123.099 121.223 -0.486 0.000 2.599 187 L HA 0.210 4.533 4.340 -0.028 0.000 0.230 187 L C -0.421 175.985 176.870 -0.772 0.000 1.141 187 L CA 0.637 54.977 54.840 -0.833 0.000 0.877 187 L CB 0.076 41.279 42.059 -1.427 0.000 1.009 187 L HN 0.367 nan 8.230 nan 0.000 0.447 188 F N -1.721 118.254 119.950 0.042 0.000 2.629 188 F HA 0.347 4.857 4.527 -0.028 0.000 0.316 188 F C 0.197 176.015 175.800 0.030 0.000 1.081 188 F CA -1.496 56.528 58.000 0.040 0.000 0.954 188 F CB 1.312 40.337 39.000 0.042 0.000 1.337 188 F HN -0.312 nan 8.300 nan 0.000 0.474 189 M N 4.135 123.873 119.600 0.230 0.000 2.364 189 M HA 0.141 4.605 4.480 -0.028 0.000 0.342 189 M C -0.620 175.750 176.300 0.117 0.000 1.601 189 M CA 0.073 55.442 55.300 0.115 0.000 1.156 189 M CB -0.328 32.306 32.600 0.057 0.000 1.912 189 M HN 0.662 nan 8.290 nan 0.000 0.460 190 D N 5.784 126.239 120.400 0.092 0.000 2.332 190 D HA 0.349 4.972 4.640 -0.028 0.000 0.252 190 D C -2.483 173.842 176.300 0.043 0.000 1.050 190 D CA -1.694 52.356 54.000 0.085 0.000 0.970 190 D CB 0.689 41.536 40.800 0.079 0.000 1.141 190 D HN 0.275 nan 8.370 nan 0.000 0.485 191 P HA -0.192 nan 4.420 nan 0.000 0.215 191 P C 1.485 178.780 177.300 -0.008 0.000 1.157 191 P CA 1.594 64.702 63.100 0.013 0.000 0.874 191 P CB 0.161 31.877 31.700 0.027 0.000 0.790 192 K N -0.025 120.378 120.400 0.006 0.000 1.991 192 K HA -0.171 4.132 4.320 -0.028 0.000 0.212 192 K C 2.224 178.813 176.600 -0.019 0.000 1.049 192 K CA 1.655 57.941 56.287 -0.001 0.000 0.932 192 K CB -0.227 32.280 32.500 0.012 0.000 0.717 192 K HN -0.099 nan 8.250 nan 0.000 0.441 193 R N 0.256 120.749 120.500 -0.010 0.000 2.115 193 R HA -0.064 4.259 4.340 -0.028 0.000 0.230 193 R C 2.381 178.655 176.300 -0.043 0.000 1.111 193 R CA 1.493 57.583 56.100 -0.018 0.000 0.976 193 R CB -0.227 30.070 30.300 -0.004 0.000 0.870 193 R HN 0.385 nan 8.270 nan 0.000 0.445 194 M N 0.487 120.057 119.600 -0.050 0.000 2.080 194 M HA -0.210 4.253 4.480 -0.028 0.000 0.260 194 M C 1.588 177.792 176.300 -0.160 0.000 1.068 194 M CA 1.792 57.038 55.300 -0.089 0.000 1.109 194 M CB 0.025 32.578 32.600 -0.078 0.000 1.342 194 M HN 0.089 nan 8.290 nan 0.000 0.405 195 I N 0.598 121.061 120.570 -0.178 0.000 2.315 195 I HA -0.231 3.922 4.170 -0.028 0.000 0.248 195 I C 2.077 178.059 176.117 -0.226 0.000 1.117 195 I CA 1.504 62.621 61.300 -0.305 0.000 1.404 195 I CB -1.484 36.381 38.000 -0.225 0.000 1.071 195 I HN 0.424 nan 8.210 nan 0.000 0.419 196 E N 0.871 121.008 120.200 -0.105 0.000 2.160 196 E HA -0.191 4.142 4.350 -0.028 0.000 0.195 196 E C 2.133 178.695 176.600 -0.063 0.000 0.991 196 E CA 1.447 57.816 56.400 -0.052 0.000 0.810 196 E CB -0.071 29.614 29.700 -0.024 0.000 0.742 196 E HN 0.489 nan 8.360 nan 0.000 0.466 197 A N -0.090 122.673 122.820 -0.094 0.000 2.169 197 A HA 0.028 4.331 4.320 -0.028 0.000 0.212 197 A C 0.866 178.388 177.584 -0.103 0.000 1.153 197 A CA -0.012 51.977 52.037 -0.080 0.000 0.756 197 A CB 0.083 19.040 19.000 -0.073 0.000 0.813 197 A HN 0.207 nan 8.150 nan 0.000 0.471 198 C N 1.408 120.592 119.300 -0.193 0.000 2.401 198 C HA 0.637 5.080 4.460 -0.028 0.000 0.365 198 C C -0.162 174.816 174.990 -0.019 0.000 1.250 198 C CA -0.198 58.685 59.018 -0.224 0.000 2.131 198 C CB 0.496 27.880 27.740 -0.595 0.000 2.445 198 C HN 0.763 nan 8.230 nan 0.000 0.550 199 D N -0.079 120.390 120.400 0.114 0.000 2.725 199 D HA 0.143 4.766 4.640 -0.028 0.000 0.292 199 D C 0.037 176.473 176.300 0.226 0.000 1.288 199 D CA -0.657 53.478 54.000 0.225 0.000 0.784 199 D CB 0.163 41.050 40.800 0.144 0.000 1.308 199 D HN 0.403 nan 8.370 nan 0.000 0.429 200 E N -0.393 119.942 120.200 0.225 0.000 2.333 200 E HA -0.110 4.223 4.350 -0.028 0.000 0.200 200 E C 0.764 177.609 176.600 0.407 0.000 1.010 200 E CA 1.095 57.653 56.400 0.263 0.000 0.841 200 E CB -0.346 29.474 29.700 0.199 0.000 0.757 200 E HN 0.327 nan 8.360 nan 0.000 0.508 201 N N 0.081 118.943 118.700 0.271 0.000 2.236 201 N HA 0.019 4.742 4.740 -0.028 0.000 0.196 201 N C -0.421 174.923 175.510 -0.277 0.000 1.114 201 N CA 0.248 53.417 53.050 0.199 0.000 0.859 201 N CB 0.687 39.254 38.487 0.133 0.000 0.982 201 N HN 0.020 nan 8.380 nan 0.000 0.493 202 T N 2.294 116.771 114.554 -0.128 0.000 2.769 202 T HA 0.125 4.458 4.350 -0.028 0.000 0.293 202 T C 1.941 176.437 174.700 -0.341 0.000 0.931 202 T CA -0.245 61.727 62.100 -0.213 0.000 1.139 202 T CB 0.462 69.288 68.868 -0.069 0.000 0.881 202 T HN 0.237 nan 8.240 nan 0.000 0.532 203 I N 0.968 121.238 120.570 -0.501 0.000 2.676 203 I HA 0.364 4.517 4.170 -0.028 0.000 0.259 203 I C 0.925 177.021 176.117 -0.035 0.000 1.194 203 I CA 0.193 61.291 61.300 -0.337 0.000 1.473 203 I CB -0.035 37.820 38.000 -0.242 0.000 1.096 203 I HN 0.635 nan 8.210 nan 0.000 0.443 204 G N 0.134 108.897 108.800 -0.063 0.000 2.355 204 G HA2 0.444 4.387 3.960 -0.028 0.000 0.296 204 G HA3 0.444 4.387 3.960 -0.028 0.000 0.296 204 G C -1.678 173.169 174.900 -0.089 0.000 1.507 204 G CA -0.492 44.590 45.100 -0.030 0.000 0.823 204 G HN -0.065 nan 8.290 nan 0.000 0.569 205 V N -0.061 119.800 119.914 -0.089 0.000 2.547 205 V HA 0.648 4.751 4.120 -0.028 0.000 0.299 205 V C -0.082 175.904 176.094 -0.182 0.000 1.040 205 V CA -0.675 61.545 62.300 -0.133 0.000 0.913 205 V CB 1.779 33.540 31.823 -0.103 0.000 0.992 205 V HN 0.693 nan 8.190 nan 0.000 0.449 206 V N 6.337 126.084 119.914 -0.278 0.000 2.289 206 V HA 0.313 4.416 4.120 -0.028 0.000 0.272 206 V C -2.432 173.492 176.094 -0.283 0.000 1.026 206 V CA -1.740 60.329 62.300 -0.384 0.000 0.807 206 V CB 1.265 32.565 31.823 -0.872 0.000 1.044 206 V HN 0.761 nan 8.190 nan 0.000 0.443 207 P HA 0.199 nan 4.420 nan 0.000 0.268 207 P C -0.091 177.147 177.300 -0.103 0.000 1.205 207 P CA 0.196 63.230 63.100 -0.109 0.000 0.771 207 P CB 0.438 32.099 31.700 -0.066 0.000 0.858 208 T N 3.431 117.944 114.554 -0.068 0.000 2.801 208 T HA 0.278 4.611 4.350 -0.028 0.000 0.306 208 T C -0.487 174.193 174.700 -0.033 0.000 1.020 208 T CA -0.038 62.036 62.100 -0.042 0.000 0.948 208 T CB -0.449 68.403 68.868 -0.026 0.000 0.962 208 T HN 0.167 nan 8.240 nan 0.000 0.465 209 F N 3.644 123.468 119.950 -0.210 0.000 2.541 209 F HA 0.522 5.032 4.527 -0.029 0.000 0.351 209 F C 0.910 176.663 175.800 -0.078 0.000 1.209 209 F CA -0.489 57.335 58.000 -0.294 0.000 1.277 209 F CB -0.351 38.284 39.000 -0.609 0.000 1.632 209 F HN 0.792 nan 8.300 nan 0.000 0.619 210 G N 3.243 111.938 108.800 -0.174 0.000 2.499 210 G HA2 -0.027 3.916 3.960 -0.028 0.000 0.474 210 G HA3 -0.027 3.916 3.960 -0.028 0.000 0.474 210 G C -1.205 173.616 174.900 -0.131 0.000 1.044 210 G CA -0.798 44.182 45.100 -0.199 0.000 1.316 210 G HN 0.388 nan 8.290 nan 0.000 0.617 211 V N 2.319 122.139 119.914 -0.158 0.000 2.529 211 V HA 0.180 4.283 4.120 -0.028 0.000 0.292 211 V C 2.112 178.153 176.094 -0.087 0.000 1.028 211 V CA 1.077 63.330 62.300 -0.078 0.000 1.074 211 V CB 0.889 32.742 31.823 0.050 0.000 0.958 211 V HN 0.797 nan 8.190 nan 0.000 0.481 212 T N 4.257 118.633 114.554 -0.298 0.000 2.699 212 T HA -0.219 4.114 4.350 -0.028 0.000 0.268 212 T C 1.397 175.929 174.700 -0.280 0.000 1.036 212 T CA 2.200 64.039 62.100 -0.435 0.000 1.147 212 T CB -0.349 67.993 68.868 -0.876 0.000 0.862 212 T HN 0.736 nan 8.240 nan 0.000 0.446 213 Y N 1.470 121.865 120.300 0.157 0.000 2.395 213 Y HA 0.046 4.580 4.550 -0.028 0.000 0.293 213 Y C 2.856 178.959 175.900 0.339 0.000 1.123 213 Y CA 0.959 59.197 58.100 0.231 0.000 1.227 213 Y CB -0.650 37.939 38.460 0.216 0.000 1.012 213 Y HN 0.417 nan 8.280 nan 0.000 0.552 214 T N -6.335 108.413 114.554 0.324 0.000 2.980 214 T HA 0.492 4.825 4.350 -0.028 0.000 0.252 214 T C 1.752 176.534 174.700 0.135 0.000 0.962 214 T CA 0.567 62.820 62.100 0.256 0.000 0.932 214 T CB 0.382 69.458 68.868 0.347 0.000 1.188 214 T HN 0.332 nan 8.240 nan 0.000 0.500 215 G N 1.616 110.459 108.800 0.072 0.000 2.232 215 G HA2 -0.200 3.743 3.960 -0.028 0.000 0.226 215 G HA3 -0.200 3.743 3.960 -0.028 0.000 0.226 215 G C -0.136 174.611 174.900 -0.254 0.000 0.996 215 G CA -0.176 44.893 45.100 -0.052 0.000 0.626 215 G HN 0.700 nan 8.290 nan 0.000 0.509 216 N N 0.300 118.838 118.700 -0.270 0.000 2.508 216 N HA 0.514 5.237 4.740 -0.028 0.000 0.264 216 N C -0.317 174.769 175.510 -0.707 0.000 1.216 216 N CA -0.109 52.621 53.050 -0.533 0.000 0.943 216 N CB 0.350 38.460 38.487 -0.628 0.000 1.113 216 N HN 0.195 nan 8.380 nan 0.000 0.447 217 Y N 0.677 120.505 120.300 -0.787 0.000 2.319 217 Y HA 0.139 4.672 4.550 -0.029 0.000 0.328 217 Y C 0.794 176.118 175.900 -0.959 0.000 1.133 217 Y CA -0.337 57.140 58.100 -1.038 0.000 1.265 217 Y CB 0.372 37.942 38.460 -1.482 0.000 1.218 217 Y HN 0.400 nan 8.280 nan 0.000 0.508 218 E N 2.602 122.538 120.200 -0.440 0.000 2.259 218 E HA 0.247 4.580 4.350 -0.028 0.000 0.281 218 E C -1.344 175.140 176.600 -0.193 0.000 1.027 218 E CA -0.458 55.772 56.400 -0.283 0.000 0.838 218 E CB 0.658 30.288 29.700 -0.117 0.000 1.066 218 E HN 0.331 nan 8.360 nan 0.000 0.401 219 F N 4.087 124.080 119.950 0.072 0.000 2.404 219 F HA 0.227 4.737 4.527 -0.028 0.000 0.358 219 F C -1.512 174.318 175.800 0.051 0.000 1.120 219 F CA -2.207 55.852 58.000 0.098 0.000 1.144 219 F CB 1.160 40.205 39.000 0.077 0.000 1.133 219 F HN 0.411 nan 8.300 nan 0.000 0.495 220 P HA -0.174 nan 4.420 nan 0.000 0.221 220 P C 1.586 178.944 177.300 0.096 0.000 1.150 220 P CA 0.907 64.050 63.100 0.073 0.000 0.800 220 P CB 0.218 31.901 31.700 -0.027 0.000 0.787 221 Q N 0.312 120.172 119.800 0.100 0.000 1.975 221 Q HA -0.156 4.167 4.340 -0.028 0.000 0.205 221 Q C -0.666 175.390 176.000 0.093 0.000 0.990 221 Q CA 2.987 58.824 55.803 0.057 0.000 0.845 221 Q CB -1.736 27.009 28.738 0.012 0.000 0.913 221 Q HN 0.173 nan 8.270 nan 0.000 0.420 222 P HA -0.181 nan 4.420 nan 0.000 0.216 222 P C 0.976 178.324 177.300 0.080 0.000 1.153 222 P CA 1.401 64.546 63.100 0.075 0.000 0.858 222 P CB -0.150 31.596 31.700 0.075 0.000 0.789 223 L N -1.700 119.575 121.223 0.086 0.000 2.012 223 L HA -0.242 4.081 4.340 -0.028 0.000 0.210 223 L C 2.767 179.672 176.870 0.058 0.000 1.073 223 L CA 1.675 56.547 54.840 0.054 0.000 0.748 223 L CB -1.516 40.567 42.059 0.039 0.000 0.891 223 L HN 0.151 nan 8.230 nan 0.000 0.431 224 H N 0.748 119.817 119.070 -0.002 0.000 2.353 224 H HA -0.208 4.331 4.556 -0.028 0.000 0.298 224 H C 1.779 177.114 175.328 0.011 0.000 1.103 224 H CA 2.200 58.245 56.048 -0.005 0.000 1.293 224 H CB 0.095 29.843 29.762 -0.023 0.000 1.372 224 H HN 0.362 nan 8.280 nan 0.000 0.501 225 D N 0.270 120.760 120.400 0.149 0.000 2.123 225 D HA -0.113 4.511 4.640 -0.028 0.000 0.196 225 D C 2.230 178.558 176.300 0.046 0.000 0.992 225 D CA 1.322 55.379 54.000 0.094 0.000 0.833 225 D CB -0.494 40.351 40.800 0.075 0.000 0.954 225 D HN 0.474 nan 8.370 nan 0.000 0.455 226 A N 0.383 123.224 122.820 0.036 0.000 2.015 226 A HA -0.063 4.241 4.320 -0.028 0.000 0.219 226 A C 2.356 179.965 177.584 0.042 0.000 1.163 226 A CA 0.663 52.720 52.037 0.033 0.000 0.646 226 A CB -0.572 18.434 19.000 0.011 0.000 0.806 226 A HN 0.208 nan 8.150 nan 0.000 0.448 227 L N -0.673 120.543 121.223 -0.012 0.000 2.156 227 L HA -0.132 4.191 4.340 -0.028 0.000 0.208 227 L C 1.873 178.760 176.870 0.030 0.000 1.095 227 L CA 0.981 55.825 54.840 0.008 0.000 0.770 227 L CB -0.601 41.405 42.059 -0.088 0.000 0.914 227 L HN 0.253 nan 8.230 nan 0.000 0.439 228 D N 0.464 120.838 120.400 -0.044 0.000 2.097 228 D HA -0.216 4.407 4.640 -0.028 0.000 0.195 228 D C 2.108 178.429 176.300 0.036 0.000 0.989 228 D CA 1.269 55.260 54.000 -0.015 0.000 0.827 228 D CB -0.037 40.761 40.800 -0.004 0.000 0.966 228 D HN 0.218 nan 8.370 nan 0.000 0.456 229 K N -0.374 120.063 120.400 0.063 0.000 2.097 229 K HA -0.135 4.168 4.320 -0.028 0.000 0.205 229 K C 2.120 178.783 176.600 0.105 0.000 1.050 229 K CA 0.546 56.875 56.287 0.071 0.000 0.938 229 K CB -0.252 32.292 32.500 0.074 0.000 0.718 229 K HN 0.018 nan 8.250 nan 0.000 0.442 230 F N 2.387 122.328 119.950 -0.015 0.000 2.171 230 F HA -0.173 4.337 4.527 -0.028 0.000 0.300 230 F C 2.493 178.290 175.800 -0.006 0.000 1.090 230 F CA 1.767 59.761 58.000 -0.009 0.000 1.293 230 F CB -0.326 38.667 39.000 -0.012 0.000 1.013 230 F HN 0.175 nan 8.300 nan 0.000 0.486 231 Q N -0.100 119.701 119.800 0.002 0.000 2.084 231 Q HA -0.163 4.160 4.340 -0.028 0.000 0.202 231 Q C 2.271 178.213 176.000 -0.097 0.000 0.978 231 Q CA 1.524 57.281 55.803 -0.077 0.000 0.844 231 Q CB -0.312 28.424 28.738 -0.004 0.000 0.898 231 Q HN 0.461 nan 8.270 nan 0.000 0.426 232 A N 0.812 123.599 122.820 -0.054 0.000 1.930 232 A HA -0.177 4.126 4.320 -0.028 0.000 0.217 232 A C 1.581 179.120 177.584 -0.075 0.000 1.175 232 A CA 1.664 53.673 52.037 -0.048 0.000 0.627 232 A CB -0.409 18.581 19.000 -0.017 0.000 0.815 232 A HN 0.428 nan 8.150 nan 0.000 0.443 233 D N -0.966 119.375 120.400 -0.098 0.000 2.224 233 D HA -0.070 4.554 4.640 -0.028 0.000 0.205 233 D C 1.893 178.088 176.300 -0.175 0.000 0.965 233 D CA 2.001 55.935 54.000 -0.109 0.000 0.852 233 D CB -0.091 40.665 40.800 -0.074 0.000 0.947 233 D HN 0.640 nan 8.370 nan 0.000 0.494 234 T N -5.148 109.232 114.554 -0.291 0.000 3.009 234 T HA 0.377 4.710 4.350 -0.028 0.000 0.267 234 T C 1.644 176.204 174.700 -0.233 0.000 0.942 234 T CA 0.791 62.696 62.100 -0.325 0.000 0.883 234 T CB 0.933 69.431 68.868 -0.616 0.000 1.192 234 T HN 0.139 nan 8.240 nan 0.000 0.524 235 G N 1.894 110.578 108.800 -0.194 0.000 2.234 235 G HA2 -0.224 3.719 3.960 -0.028 0.000 0.260 235 G HA3 -0.224 3.719 3.960 -0.028 0.000 0.260 235 G C 0.056 174.897 174.900 -0.099 0.000 0.987 235 G CA 0.236 45.267 45.100 -0.115 0.000 0.625 235 G HN 0.696 nan 8.290 nan 0.000 0.532 236 I N 1.696 122.164 120.570 -0.171 0.000 2.452 236 I HA 0.303 4.456 4.170 -0.028 0.000 0.287 236 I C -0.227 175.923 176.117 0.054 0.000 1.079 236 I CA -0.282 60.993 61.300 -0.040 0.000 1.387 236 I CB 1.058 39.056 38.000 -0.004 0.000 1.404 236 I HN 0.036 nan 8.210 nan 0.000 0.522 237 D N 8.509 128.968 120.400 0.098 0.000 2.441 237 D HA 0.434 5.057 4.640 -0.028 0.000 0.231 237 D C -0.610 175.774 176.300 0.139 0.000 1.073 237 D CA -0.274 53.785 54.000 0.100 0.000 0.850 237 D CB 0.696 41.536 40.800 0.067 0.000 1.062 237 D HN 0.271 nan 8.370 nan 0.000 0.524 238 I N 2.848 123.502 120.570 0.139 0.000 2.412 238 I HA 0.268 4.421 4.170 -0.028 0.000 0.296 238 I C 0.384 176.543 176.117 0.069 0.000 0.987 238 I CA -0.895 60.477 61.300 0.120 0.000 1.180 238 I CB 1.642 39.704 38.000 0.104 0.000 1.340 238 I HN 0.186 nan 8.210 nan 0.000 0.455 239 D N 5.597 126.051 120.400 0.090 0.000 2.432 239 D HA 0.583 5.206 4.640 -0.028 0.000 0.258 239 D C -0.379 175.952 176.300 0.051 0.000 1.146 239 D CA -0.257 53.792 54.000 0.082 0.000 1.015 239 D CB 1.422 42.302 40.800 0.132 0.000 1.107 239 D HN 0.290 nan 8.370 nan 0.000 0.529 240 M N -0.129 119.503 119.600 0.054 0.000 2.535 240 M HA 0.271 4.734 4.480 -0.028 0.000 0.314 240 M C -0.925 175.401 176.300 0.042 0.000 1.153 240 M CA -0.680 54.627 55.300 0.011 0.000 0.924 240 M CB 2.499 35.086 32.600 -0.022 0.000 1.710 240 M HN 0.320 nan 8.290 nan 0.000 0.451 241 H N 2.364 121.373 119.070 -0.102 0.000 2.547 241 H HA 0.527 5.066 4.556 -0.028 0.000 0.342 241 H C -1.504 173.717 175.328 -0.179 0.000 1.048 241 H CA -0.679 55.302 56.048 -0.113 0.000 1.204 241 H CB 1.029 30.756 29.762 -0.058 0.000 1.493 241 H HN 0.475 nan 8.280 nan 0.000 0.511 242 I N 4.264 124.484 120.570 -0.583 0.000 2.315 242 I HA 0.084 4.237 4.170 -0.028 0.000 0.291 242 I C 0.206 176.118 176.117 -0.341 0.000 1.006 242 I CA -0.494 60.577 61.300 -0.382 0.000 1.265 242 I CB 0.906 38.688 38.000 -0.363 0.000 1.387 242 I HN 0.737 nan 8.210 nan 0.000 0.475 243 D N 6.519 126.882 120.400 -0.063 0.000 2.402 243 D HA 0.307 4.930 4.640 -0.028 0.000 0.235 243 D C 0.429 176.741 176.300 0.019 0.000 1.226 243 D CA -0.110 53.964 54.000 0.122 0.000 0.918 243 D CB 0.895 41.867 40.800 0.287 0.000 1.043 243 D HN 0.625 nan 8.370 nan 0.000 0.506 244 A N 3.399 126.184 122.820 -0.058 0.000 2.708 244 A HA 0.486 4.789 4.320 -0.028 0.000 0.293 244 A C 1.830 179.433 177.584 0.032 0.000 1.303 244 A CA 0.337 52.318 52.037 -0.093 0.000 0.949 244 A CB -0.076 18.718 19.000 -0.345 0.000 1.121 244 A HN 0.556 nan 8.150 nan 0.000 0.542 245 A N 0.699 123.570 122.820 0.084 0.000 1.929 245 A HA -0.267 4.037 4.320 -0.028 0.000 0.221 245 A C 2.432 180.157 177.584 0.235 0.000 1.211 245 A CA 2.919 55.038 52.037 0.137 0.000 0.657 245 A CB -0.630 18.400 19.000 0.051 0.000 0.827 245 A HN 1.137 nan 8.150 nan 0.000 0.462 246 S N -2.377 113.451 115.700 0.214 0.000 2.591 246 S HA 0.275 4.728 4.470 -0.028 0.000 0.235 246 S C 2.067 176.840 174.600 0.289 0.000 1.074 246 S CA 0.855 59.288 58.200 0.389 0.000 0.925 246 S CB -0.964 62.501 63.200 0.441 0.000 0.818 246 S HN 0.770 nan 8.310 nan 0.000 0.535 247 G N 1.493 110.355 108.800 0.103 0.000 2.470 247 G HA2 0.126 4.069 3.960 -0.028 0.000 0.220 247 G HA3 0.126 4.069 3.960 -0.028 0.000 0.220 247 G C 1.337 176.216 174.900 -0.035 0.000 1.121 247 G CA 0.631 45.734 45.100 0.004 0.000 0.766 247 G HN 0.643 nan 8.290 nan 0.000 0.553 248 G N 0.240 109.024 108.800 -0.026 0.000 2.448 248 G HA2 -0.095 3.848 3.960 -0.028 0.000 0.219 248 G HA3 -0.095 3.848 3.960 -0.028 0.000 0.219 248 G C 0.956 175.894 174.900 0.063 0.000 1.127 248 G CA 0.298 45.364 45.100 -0.057 0.000 0.766 248 G HN 0.377 nan 8.290 nan 0.000 0.552 249 F N -0.281 119.935 119.950 0.443 0.000 2.684 249 F HA 0.511 5.022 4.527 -0.026 0.000 0.298 249 F C 1.387 177.516 175.800 0.549 0.000 1.120 249 F CA -0.301 58.004 58.000 0.509 0.000 1.332 249 F CB 0.468 39.834 39.000 0.611 0.000 0.986 249 F HN -0.010 nan 8.300 nan 0.000 0.524 250 L N -1.326 120.158 121.223 0.435 0.000 2.738 250 L HA 0.303 4.627 4.340 -0.028 0.000 0.175 250 L C 2.449 179.505 176.870 0.311 0.000 1.125 250 L CA 0.757 55.842 54.840 0.409 0.000 0.857 250 L CB -0.905 41.278 42.059 0.207 0.000 1.300 250 L HN -0.010 nan 8.230 nan 0.000 0.499 251 A N 0.940 123.867 122.820 0.177 0.000 1.948 251 A HA -0.127 4.176 4.320 -0.028 0.000 0.220 251 A C -0.475 177.185 177.584 0.127 0.000 1.177 251 A CA 1.999 54.116 52.037 0.133 0.000 0.636 251 A CB -1.869 17.132 19.000 0.002 0.000 0.815 251 A HN 0.263 nan 8.150 nan 0.000 0.449 252 P HA -0.097 nan 4.420 nan 0.000 0.221 252 P C 0.654 177.776 177.300 -0.297 0.000 1.145 252 P CA 1.042 64.032 63.100 -0.183 0.000 0.795 252 P CB -0.087 31.315 31.700 -0.497 0.000 0.775 253 F N -1.628 118.438 119.950 0.193 0.000 2.419 253 F HA 0.039 4.550 4.527 -0.027 0.000 0.283 253 F C 2.090 177.973 175.800 0.138 0.000 1.044 253 F CA 0.525 58.623 58.000 0.164 0.000 1.376 253 F CB -1.340 37.787 39.000 0.213 0.000 1.131 253 F HN -0.281 nan 8.300 nan 0.000 0.585 254 V N -2.535 117.567 119.914 0.314 0.000 3.590 254 V HA 0.616 4.719 4.120 -0.028 0.000 0.265 254 V C 0.679 176.814 176.094 0.069 0.000 1.239 254 V CA 0.604 63.000 62.300 0.159 0.000 1.117 254 V CB -0.326 31.551 31.823 0.089 0.000 0.818 254 V HN 0.174 nan 8.190 nan 0.000 0.451 255 A N 1.039 123.921 122.820 0.103 0.000 3.474 255 A HA 0.615 4.918 4.320 -0.028 0.000 0.251 255 A C -1.539 176.121 177.584 0.128 0.000 1.062 255 A CA -0.359 51.733 52.037 0.092 0.000 0.945 255 A CB 0.222 19.279 19.000 0.096 0.000 1.296 255 A HN 0.305 nan 8.150 nan 0.000 0.592 256 P HA -0.103 nan 4.420 nan 0.000 0.228 256 P C 0.166 177.532 177.300 0.109 0.000 1.151 256 P CA 1.103 64.281 63.100 0.129 0.000 0.770 256 P CB 0.328 32.092 31.700 0.107 0.000 0.786 257 D N -0.306 120.144 120.400 0.083 0.000 2.333 257 D HA 0.074 4.697 4.640 -0.028 0.000 0.208 257 D C 1.015 177.347 176.300 0.052 0.000 0.984 257 D CA 0.149 54.174 54.000 0.042 0.000 0.873 257 D CB -0.209 40.607 40.800 0.026 0.000 0.935 257 D HN 0.264 nan 8.370 nan 0.000 0.521 258 I N 1.675 122.323 120.570 0.130 0.000 2.587 258 I HA -0.062 4.091 4.170 -0.028 0.000 0.284 258 I C 0.064 176.283 176.117 0.171 0.000 1.134 258 I CA -0.071 61.342 61.300 0.187 0.000 1.410 258 I CB 0.821 39.006 38.000 0.308 0.000 1.392 258 I HN -0.334 nan 8.210 nan 0.000 0.545 259 V N 8.261 128.203 119.914 0.046 0.000 2.353 259 V HA 0.115 4.218 4.120 -0.028 0.000 0.264 259 V C 0.483 176.515 176.094 -0.104 0.000 1.049 259 V CA -0.070 62.167 62.300 -0.106 0.000 0.896 259 V CB 0.297 32.025 31.823 -0.159 0.000 1.025 259 V HN 0.972 nan 8.190 nan 0.000 0.475 260 W N 3.873 124.917 121.300 -0.427 0.000 1.952 260 W HA 0.241 4.884 4.660 -0.029 0.000 0.236 260 W C -0.153 175.958 176.519 -0.680 0.000 0.880 260 W CA 0.259 57.227 57.345 -0.628 0.000 1.095 260 W CB -0.006 28.760 29.460 -1.156 0.000 0.933 260 W HN 0.632 nan 8.180 nan 0.000 0.553 261 D N 0.710 120.248 120.400 -1.437 0.000 2.489 261 D HA 0.238 4.861 4.640 -0.028 0.000 0.232 261 D C 0.781 176.527 176.300 -0.923 0.000 1.230 261 D CA -0.457 52.538 54.000 -1.675 0.000 1.101 261 D CB -0.528 39.071 40.800 -2.001 0.000 1.198 261 D HN -0.236 nan 8.370 nan 0.000 0.611 262 F N -0.214 119.436 119.950 -0.500 0.000 2.699 262 F HA 0.215 4.724 4.527 -0.029 0.000 0.298 262 F C 2.321 177.973 175.800 -0.248 0.000 1.154 262 F CA 0.174 58.009 58.000 -0.276 0.000 1.457 262 F CB -0.432 38.484 39.000 -0.140 0.000 1.106 262 F HN 0.012 nan 8.300 nan 0.000 0.585 263 R N 0.208 120.584 120.500 -0.207 0.000 2.117 263 R HA -0.126 4.197 4.340 -0.028 0.000 0.243 263 R C 0.489 176.639 176.300 -0.250 0.000 1.143 263 R CA 0.770 56.715 56.100 -0.257 0.000 0.968 263 R CB -0.521 29.539 30.300 -0.401 0.000 0.863 263 R HN 0.224 nan 8.270 nan 0.000 0.444 264 L N 2.209 123.233 121.223 -0.330 0.000 2.369 264 L HA 0.105 4.428 4.340 -0.028 0.000 0.279 264 L C -1.536 175.248 176.870 -0.142 0.000 1.108 264 L CA -1.651 52.920 54.840 -0.447 0.000 0.852 264 L CB 0.856 42.586 42.059 -0.549 0.000 1.169 264 L HN -0.086 nan 8.230 nan 0.000 0.452 265 P HA -0.122 nan 4.420 nan 0.000 0.218 265 P C 1.162 178.601 177.300 0.231 0.000 1.149 265 P CA 1.287 64.478 63.100 0.152 0.000 0.817 265 P CB 0.126 31.924 31.700 0.162 0.000 0.785 266 R N -0.770 119.980 120.500 0.417 0.000 2.280 266 R HA 0.067 4.390 4.340 -0.028 0.000 0.207 266 R C 0.309 176.702 176.300 0.156 0.000 1.043 266 R CA 0.179 56.405 56.100 0.210 0.000 1.006 266 R CB -0.405 29.914 30.300 0.032 0.000 0.885 266 R HN 0.073 nan 8.270 nan 0.000 0.467 267 V N 2.263 122.250 119.914 0.122 0.000 2.415 267 V HA -0.007 4.096 4.120 -0.028 0.000 0.267 267 V C 0.756 176.948 176.094 0.164 0.000 1.042 267 V CA 0.597 62.899 62.300 0.004 0.000 1.000 267 V CB 1.152 32.828 31.823 -0.244 0.000 1.015 267 V HN 0.052 nan 8.190 nan 0.000 0.478 268 K N 2.588 123.105 120.400 0.195 0.000 2.348 268 K HA 0.198 4.501 4.320 -0.028 0.000 0.194 268 K C 0.534 177.396 176.600 0.436 0.000 1.052 268 K CA 0.393 56.879 56.287 0.331 0.000 1.004 268 K CB 0.564 33.242 32.500 0.298 0.000 0.873 268 K HN 0.834 nan 8.250 nan 0.000 0.523 269 S N -1.037 114.805 115.700 0.237 0.000 2.565 269 S HA 0.657 5.110 4.470 -0.028 0.000 0.269 269 S C -0.890 173.457 174.600 -0.423 0.000 1.153 269 S CA -1.060 57.178 58.200 0.063 0.000 0.835 269 S CB 1.467 64.596 63.200 -0.118 0.000 1.122 269 S HN -0.040 nan 8.310 nan 0.000 0.462 270 I N 1.663 121.946 120.570 -0.477 0.000 2.722 270 I HA 0.618 4.771 4.170 -0.028 0.000 0.295 270 I C -0.563 175.333 176.117 -0.369 0.000 1.161 270 I CA -0.578 60.256 61.300 -0.777 0.000 1.032 270 I CB 2.674 40.005 38.000 -1.115 0.000 1.244 270 I HN 0.942 nan 8.210 nan 0.000 0.421 271 S N 3.747 119.263 115.700 -0.307 0.000 2.568 271 S HA 0.998 5.451 4.470 -0.028 0.000 0.293 271 S C -0.771 173.903 174.600 0.123 0.000 1.089 271 S CA -0.656 57.602 58.200 0.097 0.000 0.945 271 S CB 2.605 65.958 63.200 0.254 0.000 1.077 271 S HN 0.969 nan 8.310 nan 0.000 0.485 272 A N 1.030 124.061 122.820 0.352 0.000 2.610 272 A HA 0.810 5.113 4.320 -0.028 0.000 0.291 272 A C -0.917 176.927 177.584 0.434 0.000 1.086 272 A CA -0.886 51.393 52.037 0.403 0.000 0.677 272 A CB 1.192 20.520 19.000 0.547 0.000 1.278 272 A HN 0.920 nan 8.150 nan 0.000 0.414 273 S N 0.274 116.220 115.700 0.410 0.000 2.438 273 S HA 0.475 4.928 4.470 -0.028 0.000 0.316 273 S C 1.292 176.078 174.600 0.309 0.000 1.084 273 S CA 0.002 58.297 58.200 0.159 0.000 1.107 273 S CB 1.432 64.655 63.200 0.039 0.000 0.981 273 S HN 1.375 nan 8.310 nan 0.000 0.466 274 G N 2.039 110.938 108.800 0.165 0.000 2.442 274 G HA2 -0.219 3.724 3.960 -0.028 0.000 0.219 274 G HA3 -0.219 3.724 3.960 -0.028 0.000 0.219 274 G C 0.995 175.946 174.900 0.086 0.000 1.141 274 G CA 0.641 45.847 45.100 0.176 0.000 0.763 274 G HN 0.940 nan 8.290 nan 0.000 0.554 275 H N -0.596 118.538 119.070 0.106 0.000 2.533 275 H HA 0.380 4.919 4.556 -0.029 0.000 0.271 275 H C 1.336 176.698 175.328 0.058 0.000 1.000 275 H CA 0.045 56.124 56.048 0.052 0.000 1.149 275 H CB 0.269 30.036 29.762 0.007 0.000 1.375 275 H HN 0.269 nan 8.280 nan 0.000 0.582 276 K N 0.530 121.110 120.400 0.301 0.000 3.860 276 K HA 0.166 4.469 4.320 -0.028 0.000 0.165 276 K C 0.748 177.395 176.600 0.078 0.000 1.146 276 K CA -0.369 56.027 56.287 0.182 0.000 1.673 276 K CB 0.039 32.729 32.500 0.318 0.000 2.306 276 K HN 0.008 nan 8.250 nan 0.000 0.504 277 F N 1.569 121.729 119.950 0.350 0.000 2.748 277 F HA 0.059 4.570 4.527 -0.027 0.000 0.299 277 F C 2.004 178.025 175.800 0.369 0.000 1.154 277 F CA 0.552 58.763 58.000 0.352 0.000 1.446 277 F CB -0.436 38.792 39.000 0.379 0.000 1.112 277 F HN 0.490 nan 8.300 nan 0.000 0.584 278 G N 0.021 109.010 108.800 0.315 0.000 2.499 278 G HA2 -0.197 3.746 3.960 -0.028 0.000 0.221 278 G HA3 -0.197 3.746 3.960 -0.028 0.000 0.221 278 G C 1.287 176.237 174.900 0.083 0.000 1.109 278 G CA 1.187 46.120 45.100 -0.280 0.000 0.749 278 G HN 0.493 nan 8.290 nan 0.000 0.568 279 L N -2.763 118.539 121.223 0.133 0.000 4.892 279 L HA -0.185 4.138 4.340 -0.028 0.000 0.403 279 L C 1.402 178.326 176.870 0.091 0.000 0.913 279 L CA 0.032 54.931 54.840 0.098 0.000 1.653 279 L CB -2.120 39.966 42.059 0.045 0.000 1.780 279 L HN 0.446 nan 8.230 nan 0.000 0.597 280 A N 0.841 123.710 122.820 0.082 0.000 2.313 280 A HA 0.646 4.949 4.320 -0.028 0.000 0.261 280 A C -1.814 175.822 177.584 0.088 0.000 1.090 280 A CA -0.676 51.406 52.037 0.075 0.000 0.807 280 A CB -0.011 19.026 19.000 0.062 0.000 1.055 280 A HN 0.090 nan 8.150 nan 0.000 0.492 281 P HA 0.182 nan 4.420 nan 0.000 0.272 281 P C -0.361 176.971 177.300 0.054 0.000 1.240 281 P CA -0.274 62.837 63.100 0.018 0.000 0.791 281 P CB 0.327 31.997 31.700 -0.050 0.000 0.978 282 L N 0.737 121.953 121.223 -0.011 0.000 2.615 282 L HA 0.092 4.415 4.340 -0.028 0.000 0.284 282 L C 1.586 178.469 176.870 0.023 0.000 1.237 282 L CA 1.535 56.326 54.840 -0.082 0.000 0.905 282 L CB -1.116 40.841 42.059 -0.170 0.000 1.149 282 L HN 0.912 nan 8.230 nan 0.000 0.499 283 G N 2.122 111.062 108.800 0.234 0.000 2.155 283 G HA2 -0.174 3.769 3.960 -0.028 0.000 0.135 283 G HA3 -0.174 3.769 3.960 -0.028 0.000 0.135 283 G C -0.475 174.422 174.900 -0.005 0.000 1.023 283 G CA -0.308 44.849 45.100 0.094 0.000 0.688 283 G HN 0.752 nan 8.290 nan 0.000 0.499 284 C N 0.569 119.875 119.300 0.011 0.000 2.481 284 C HA 0.936 5.379 4.460 -0.028 0.000 0.324 284 C C 0.619 175.246 174.990 -0.606 0.000 1.170 284 C CA 0.693 59.493 59.018 -0.363 0.000 1.361 284 C CB 0.724 28.321 27.740 -0.238 0.000 1.977 284 C HN 1.447 nan 8.230 nan 0.000 0.459 285 G N 3.292 111.663 108.800 -0.716 0.000 2.680 285 G HA2 0.806 4.749 3.960 -0.028 0.000 0.290 285 G HA3 0.806 4.749 3.960 -0.028 0.000 0.290 285 G C -2.154 172.273 174.900 -0.787 0.000 1.355 285 G CA -0.580 44.184 45.100 -0.559 0.000 0.903 285 G HN 0.756 nan 8.290 nan 0.000 0.474 286 W N -0.575 120.808 121.300 0.139 0.000 3.022 286 W HA 0.595 5.237 4.660 -0.030 0.000 0.335 286 W C -0.800 175.832 176.519 0.189 0.000 1.133 286 W CA -0.936 56.522 57.345 0.187 0.000 1.219 286 W CB 2.577 32.204 29.460 0.278 0.000 1.409 286 W HN 0.415 nan 8.180 nan 0.000 0.507 287 V N 5.591 125.710 119.914 0.342 0.000 2.760 287 V HA 0.659 4.762 4.120 -0.028 0.000 0.309 287 V C -1.311 174.819 176.094 0.061 0.000 1.077 287 V CA -0.877 61.497 62.300 0.123 0.000 0.910 287 V CB 1.412 33.142 31.823 -0.154 0.000 1.008 287 V HN 0.421 nan 8.190 nan 0.000 0.424 288 I N 5.755 126.367 120.570 0.070 0.000 2.608 288 I HA 0.505 4.658 4.170 -0.028 0.000 0.295 288 I C -0.608 175.533 176.117 0.039 0.000 1.049 288 I CA -0.590 60.828 61.300 0.197 0.000 1.063 288 I CB 2.035 40.337 38.000 0.504 0.000 1.248 288 I HN 0.619 nan 8.210 nan 0.000 0.424 289 W N 4.394 125.866 121.300 0.287 0.000 2.570 289 W HA 0.374 5.017 4.660 -0.028 0.000 0.337 289 W C 1.477 177.902 176.519 -0.157 0.000 1.067 289 W CA -0.610 56.853 57.345 0.196 0.000 1.229 289 W CB 1.740 31.297 29.460 0.162 0.000 1.355 289 W HN 0.685 nan 8.180 nan 0.000 0.555 290 R N 0.969 121.446 120.500 -0.038 0.000 2.133 290 R HA -0.223 4.100 4.340 -0.028 0.000 0.247 290 R C -0.279 175.890 176.300 -0.217 0.000 1.151 290 R CA 2.451 58.281 56.100 -0.451 0.000 0.971 290 R CB -0.040 30.228 30.300 -0.053 0.000 0.866 290 R HN 0.661 nan 8.270 nan 0.000 0.447 291 D N -3.894 116.509 120.400 0.004 0.000 2.890 291 D HA -0.019 4.604 4.640 -0.028 0.000 0.306 291 D C -0.086 176.243 176.300 0.048 0.000 1.280 291 D CA -0.604 53.401 54.000 0.009 0.000 0.742 291 D CB 0.017 40.806 40.800 -0.019 0.000 1.266 291 D HN -0.185 nan 8.370 nan 0.000 0.433 292 E N 0.406 120.614 120.200 0.013 0.000 2.097 292 E HA -0.210 4.123 4.350 -0.028 0.000 0.196 292 E C 1.413 177.999 176.600 -0.023 0.000 1.000 292 E CA 1.600 57.990 56.400 -0.016 0.000 0.804 292 E CB -0.134 29.553 29.700 -0.021 0.000 0.740 292 E HN 0.634 nan 8.360 nan 0.000 0.454 293 E N 0.391 120.594 120.200 0.005 0.000 2.171 293 E HA -0.170 4.163 4.350 -0.028 0.000 0.197 293 E C 1.885 178.510 176.600 0.042 0.000 0.997 293 E CA 1.032 57.443 56.400 0.019 0.000 0.810 293 E CB -0.112 29.608 29.700 0.034 0.000 0.738 293 E HN 0.221 nan 8.360 nan 0.000 0.467 294 A N 0.654 123.525 122.820 0.085 0.000 2.119 294 A HA -0.044 4.259 4.320 -0.028 0.000 0.217 294 A C 1.064 178.686 177.584 0.063 0.000 1.153 294 A CA 0.373 52.520 52.037 0.185 0.000 0.692 294 A CB 0.104 19.320 19.000 0.360 0.000 0.799 294 A HN 0.135 nan 8.150 nan 0.000 0.458 295 L N 0.816 121.936 121.223 -0.172 0.000 2.366 295 L HA 0.488 4.811 4.340 -0.028 0.000 0.266 295 L C -2.858 173.809 176.870 -0.338 0.000 1.010 295 L CA -2.709 51.826 54.840 -0.508 0.000 0.879 295 L CB 1.140 42.672 42.059 -0.878 0.000 1.228 295 L HN -0.165 nan 8.230 nan 0.000 0.439 296 P HA -0.008 nan 4.420 nan 0.000 0.256 296 P C 0.303 177.434 177.300 -0.283 0.000 1.173 296 P CA 0.183 63.188 63.100 -0.158 0.000 0.768 296 P CB 0.484 32.167 31.700 -0.027 0.000 0.758 297 Q N 2.631 122.312 119.800 -0.199 0.000 2.248 297 Q HA -0.213 4.110 4.340 -0.028 0.000 0.208 297 Q C 1.292 177.130 176.000 -0.271 0.000 0.984 297 Q CA 1.732 57.402 55.803 -0.221 0.000 0.875 297 Q CB -0.245 28.408 28.738 -0.141 0.000 0.910 297 Q HN 0.543 nan 8.270 nan 0.000 0.433 298 E N -0.195 119.872 120.200 -0.221 0.000 2.265 298 E HA -0.115 4.218 4.350 -0.028 0.000 0.196 298 E C 1.747 178.097 176.600 -0.418 0.000 0.996 298 E CA 0.578 56.849 56.400 -0.215 0.000 0.832 298 E CB -0.136 29.589 29.700 0.042 0.000 0.756 298 E HN 0.324 nan 8.360 nan 0.000 0.491 299 L N -0.157 120.696 121.223 -0.617 0.000 2.418 299 L HA 0.059 4.382 4.340 -0.028 0.000 0.218 299 L C 0.279 176.813 176.870 -0.561 0.000 1.125 299 L CA -0.084 54.269 54.840 -0.812 0.000 0.835 299 L CB 0.280 41.440 42.059 -1.499 0.000 0.953 299 L HN -0.067 nan 8.230 nan 0.000 0.454 300 V N 0.390 120.020 119.914 -0.474 0.000 2.498 300 V HA 0.123 4.226 4.120 -0.028 0.000 0.279 300 V C -0.290 175.704 176.094 -0.168 0.000 1.048 300 V CA -0.242 61.939 62.300 -0.198 0.000 0.967 300 V CB 0.914 32.626 31.823 -0.184 0.000 0.988 300 V HN -0.073 nan 8.190 nan 0.000 0.473 301 F N 3.652 123.623 119.950 0.034 0.000 2.415 301 F HA 0.435 4.945 4.527 -0.028 0.000 0.348 301 F C 0.753 176.592 175.800 0.066 0.000 1.119 301 F CA -0.495 57.540 58.000 0.058 0.000 1.069 301 F CB 1.091 40.152 39.000 0.102 0.000 1.124 301 F HN 0.417 nan 8.300 nan 0.000 0.472 302 N N 3.390 122.183 118.700 0.155 0.000 2.419 302 N HA 0.344 5.067 4.740 -0.028 0.000 0.264 302 N C -0.915 174.701 175.510 0.177 0.000 1.031 302 N CA -0.178 52.950 53.050 0.131 0.000 0.951 302 N CB 1.793 40.318 38.487 0.063 0.000 1.101 302 N HN 0.320 nan 8.380 nan 0.000 0.488 303 V N -0.342 119.681 119.914 0.180 0.000 2.532 303 V HA 0.424 4.527 4.120 -0.028 0.000 0.295 303 V C 0.249 176.457 176.094 0.190 0.000 1.041 303 V CA -1.076 61.337 62.300 0.188 0.000 0.926 303 V CB 1.715 33.662 31.823 0.206 0.000 0.992 303 V HN 0.333 nan 8.190 nan 0.000 0.457 304 D N 2.798 123.297 120.400 0.165 0.000 2.350 304 D HA 0.451 5.074 4.640 -0.028 0.000 0.249 304 D C -0.496 175.944 176.300 0.233 0.000 1.119 304 D CA 0.583 54.678 54.000 0.159 0.000 0.886 304 D CB 1.002 41.856 40.800 0.090 0.000 1.195 304 D HN 0.801 nan 8.370 nan 0.000 0.437 305 Y N -0.640 119.674 120.300 0.024 0.000 2.669 305 Y HA 0.377 4.910 4.550 -0.028 0.000 0.335 305 Y C 0.371 176.273 175.900 0.003 0.000 1.116 305 Y CA -1.061 57.046 58.100 0.012 0.000 1.081 305 Y CB 0.255 38.716 38.460 0.003 0.000 1.297 305 Y HN 0.191 nan 8.280 nan 0.000 0.484 306 L N 1.319 122.401 121.223 -0.234 0.000 2.127 306 L HA -0.022 4.301 4.340 -0.028 0.000 0.211 306 L C 2.037 178.611 176.870 -0.494 0.000 1.089 306 L CA 1.786 56.460 54.840 -0.276 0.000 0.757 306 L CB -0.473 41.513 42.059 -0.123 0.000 0.899 306 L HN 1.080 nan 8.230 nan 0.000 0.434 307 G N -1.380 106.789 108.800 -1.053 0.000 3.210 307 G HA2 0.390 4.333 3.960 -0.028 0.000 0.220 307 G HA3 0.390 4.333 3.960 -0.028 0.000 0.220 307 G C 0.796 175.280 174.900 -0.692 0.000 1.200 307 G CA 0.516 45.119 45.100 -0.828 0.000 0.834 307 G HN 0.555 nan 8.290 nan 0.000 0.524 308 G N -0.300 108.122 108.800 -0.630 0.000 2.713 308 G HA2 0.041 3.984 3.960 -0.028 0.000 0.215 308 G HA3 0.041 3.984 3.960 -0.028 0.000 0.215 308 G C -0.435 174.404 174.900 -0.103 0.000 1.265 308 G CA 0.011 44.958 45.100 -0.255 0.000 1.204 308 G HN 1.252 nan 8.290 nan 0.000 0.545 309 Q N -0.347 119.563 119.800 0.182 0.000 2.386 309 Q HA 0.704 5.027 4.340 -0.028 0.000 0.274 309 Q C -1.436 174.751 176.000 0.311 0.000 1.011 309 Q CA -1.011 54.993 55.803 0.336 0.000 0.867 309 Q CB 1.930 30.765 28.738 0.162 0.000 1.409 309 Q HN 0.870 nan 8.270 nan 0.000 0.395 310 I N 0.872 121.555 120.570 0.188 0.000 2.603 310 I HA 0.666 4.819 4.170 -0.028 0.000 0.300 310 I C 0.257 176.397 176.117 0.038 0.000 1.017 310 I CA -1.252 60.070 61.300 0.036 0.000 1.098 310 I CB 2.224 40.148 38.000 -0.128 0.000 1.279 310 I HN 0.809 nan 8.210 nan 0.000 0.437 311 G N 2.048 110.872 108.800 0.040 0.000 2.332 311 G HA2 0.567 4.510 3.960 -0.028 0.000 0.310 311 G HA3 0.567 4.510 3.960 -0.028 0.000 0.310 311 G C -0.367 174.587 174.900 0.090 0.000 1.123 311 G CA -0.240 44.901 45.100 0.068 0.000 0.873 311 G HN 0.667 nan 8.290 nan 0.000 0.460 312 T N -0.598 114.056 114.554 0.166 0.000 2.887 312 T HA 0.635 4.968 4.350 -0.028 0.000 0.288 312 T C -1.257 173.676 174.700 0.389 0.000 1.021 312 T CA -0.858 61.387 62.100 0.241 0.000 1.000 312 T CB 1.851 70.840 68.868 0.203 0.000 1.034 312 T HN 0.290 nan 8.240 nan 0.000 0.467 313 F N 2.893 122.962 119.950 0.199 0.000 2.359 313 F HA 0.773 5.283 4.527 -0.028 0.000 0.369 313 F C -0.472 175.478 175.800 0.249 0.000 1.084 313 F CA -1.692 56.420 58.000 0.187 0.000 1.096 313 F CB 0.216 39.255 39.000 0.066 0.000 1.335 313 F HN 1.090 nan 8.300 nan 0.000 0.457 314 A N 5.987 128.966 122.820 0.266 0.000 2.572 314 A HA 0.611 4.914 4.320 -0.028 0.000 0.295 314 A C 0.031 177.671 177.584 0.093 0.000 1.072 314 A CA -0.574 51.527 52.037 0.108 0.000 0.691 314 A CB 1.014 20.171 19.000 0.263 0.000 1.291 314 A HN 0.628 nan 8.150 nan 0.000 0.404 315 I N 0.524 121.109 120.570 0.026 0.000 2.400 315 I HA -0.044 4.109 4.170 -0.028 0.000 0.248 315 I C 0.905 177.074 176.117 0.088 0.000 1.109 315 I CA 0.388 61.734 61.300 0.076 0.000 1.425 315 I CB -0.064 37.984 38.000 0.081 0.000 1.094 315 I HN 0.610 nan 8.210 nan 0.000 0.425 316 N N 0.139 118.878 118.700 0.065 0.000 2.327 316 N HA 0.141 4.864 4.740 -0.028 0.000 0.257 316 N C -0.023 175.643 175.510 0.259 0.000 1.281 316 N CA 0.106 53.214 53.050 0.096 0.000 0.942 316 N CB 1.274 39.757 38.487 -0.007 0.000 1.199 316 N HN -0.024 nan 8.380 nan 0.000 0.532 317 F N -0.135 119.854 119.950 0.066 0.000 2.022 317 F HA 0.278 4.788 4.527 -0.028 0.000 0.211 317 F C 0.377 176.284 175.800 0.178 0.000 1.278 317 F CA -0.294 57.784 58.000 0.130 0.000 1.261 317 F CB -0.321 38.718 39.000 0.065 0.000 1.929 317 F HN 0.194 nan 8.300 nan 0.000 0.136 318 S N 2.481 118.240 115.700 0.099 0.000 2.552 318 S HA 0.418 4.871 4.470 -0.028 0.000 0.289 318 S C -0.628 174.009 174.600 0.061 0.000 1.304 318 S CA -0.065 58.159 58.200 0.039 0.000 1.063 318 S CB -0.290 62.969 63.200 0.098 0.000 0.848 318 S HN 0.539 nan 8.310 nan 0.000 0.499 319 R N 1.328 121.856 120.500 0.046 0.000 2.765 319 R HA 0.422 4.745 4.340 -0.028 0.000 0.277 319 R C -3.672 172.622 176.300 -0.011 0.000 1.028 319 R CA -1.746 54.350 56.100 -0.007 0.000 0.860 319 R CB 0.347 30.604 30.300 -0.072 0.000 1.270 319 R HN 0.289 nan 8.270 nan 0.000 0.484 320 P HA 0.151 nan 4.420 nan 0.000 0.276 320 P C -0.220 177.056 177.300 -0.038 0.000 1.244 320 P CA -0.363 62.697 63.100 -0.065 0.000 0.801 320 P CB 1.427 33.082 31.700 -0.075 0.000 1.006 321 A N 1.750 124.556 122.820 -0.025 0.000 2.307 321 A HA 0.247 4.550 4.320 -0.028 0.000 0.218 321 A C 2.038 179.631 177.584 0.015 0.000 1.228 321 A CA 0.826 52.895 52.037 0.053 0.000 0.857 321 A CB -1.211 17.828 19.000 0.066 0.000 0.897 321 A HN 0.614 nan 8.150 nan 0.000 0.495 322 G N -0.144 108.639 108.800 -0.030 0.000 2.408 322 G HA2 -0.192 3.751 3.960 -0.028 0.000 0.217 322 G HA3 -0.192 3.751 3.960 -0.028 0.000 0.217 322 G C 1.432 176.323 174.900 -0.015 0.000 1.150 322 G CA 1.026 46.109 45.100 -0.027 0.000 0.776 322 G HN 0.546 nan 8.290 nan 0.000 0.542 323 Q N -0.081 119.697 119.800 -0.037 0.000 2.124 323 Q HA 0.012 4.335 4.340 -0.028 0.000 0.202 323 Q C 2.759 178.770 176.000 0.019 0.000 0.977 323 Q CA 1.028 56.813 55.803 -0.030 0.000 0.850 323 Q CB -0.398 28.294 28.738 -0.076 0.000 0.901 323 Q HN 0.332 nan 8.270 nan 0.000 0.429 324 V N 0.426 120.362 119.914 0.036 0.000 2.343 324 V HA -0.254 3.849 4.120 -0.028 0.000 0.247 324 V C 1.984 178.188 176.094 0.183 0.000 1.051 324 V CA 1.597 63.994 62.300 0.161 0.000 1.036 324 V CB -0.386 31.566 31.823 0.215 0.000 0.654 324 V HN 0.370 nan 8.190 nan 0.000 0.451 325 I N 0.140 120.790 120.570 0.135 0.000 2.202 325 I HA -0.221 3.932 4.170 -0.028 0.000 0.242 325 I C 2.631 178.860 176.117 0.188 0.000 1.091 325 I CA 1.501 62.898 61.300 0.160 0.000 1.368 325 I CB -0.554 37.504 38.000 0.097 0.000 1.058 325 I HN 0.287 nan 8.210 nan 0.000 0.410 326 A N 0.050 122.936 122.820 0.109 0.000 1.933 326 A HA -0.287 4.016 4.320 -0.028 0.000 0.218 326 A C 2.218 179.879 177.584 0.128 0.000 1.175 326 A CA 1.915 54.019 52.037 0.112 0.000 0.628 326 A CB -0.625 18.396 19.000 0.034 0.000 0.814 326 A HN 0.442 nan 8.150 nan 0.000 0.444 327 Q N -1.379 118.454 119.800 0.055 0.000 2.096 327 Q HA -0.230 4.093 4.340 -0.028 0.000 0.204 327 Q C 1.851 177.646 176.000 -0.341 0.000 0.982 327 Q CA 2.276 58.001 55.803 -0.130 0.000 0.850 327 Q CB -0.624 28.102 28.738 -0.020 0.000 0.901 327 Q HN 0.688 nan 8.270 nan 0.000 0.422 328 Y N -0.231 119.945 120.300 -0.208 0.000 2.165 328 Y HA -0.285 4.248 4.550 -0.029 0.000 0.286 328 Y C 2.025 177.940 175.900 0.025 0.000 1.155 328 Y CA 1.871 59.903 58.100 -0.115 0.000 1.164 328 Y CB -0.811 37.675 38.460 0.043 0.000 0.978 328 Y HN 0.397 nan 8.280 nan 0.000 0.513 329 Y N 1.102 121.354 120.300 -0.079 0.000 2.224 329 Y HA -0.200 4.337 4.550 -0.023 0.000 0.289 329 Y C 2.106 177.958 175.900 -0.079 0.000 1.146 329 Y CA 2.123 60.163 58.100 -0.100 0.000 1.182 329 Y CB -0.289 38.165 38.460 -0.011 0.000 0.983 329 Y HN 0.131 nan 8.280 nan 0.000 0.524 330 E N -0.134 119.984 120.200 -0.135 0.000 2.072 330 E HA -0.156 4.177 4.350 -0.028 0.000 0.191 330 E C 2.101 178.767 176.600 0.109 0.000 0.985 330 E CA 1.061 57.386 56.400 -0.125 0.000 0.801 330 E CB -0.698 29.023 29.700 0.034 0.000 0.750 330 E HN 0.449 nan 8.360 nan 0.000 0.452 331 F N 1.201 121.150 119.950 -0.003 0.000 2.095 331 F HA -0.127 4.385 4.527 -0.027 0.000 0.298 331 F C 2.496 178.219 175.800 -0.128 0.000 1.104 331 F CA 0.554 58.552 58.000 -0.003 0.000 1.232 331 F CB -1.234 37.740 39.000 -0.044 0.000 0.987 331 F HN -0.014 nan 8.300 nan 0.000 0.475 332 L N 0.158 121.305 121.223 -0.127 0.000 2.017 332 L HA -0.220 4.103 4.340 -0.028 0.000 0.208 332 L C 2.748 179.515 176.870 -0.171 0.000 1.073 332 L CA 1.866 56.577 54.840 -0.216 0.000 0.745 332 L CB -0.508 41.318 42.059 -0.389 0.000 0.894 332 L HN 0.181 nan 8.230 nan 0.000 0.432 333 R N -0.107 120.224 120.500 -0.282 0.000 2.153 333 R HA -0.090 4.233 4.340 -0.028 0.000 0.218 333 R C 1.934 178.133 176.300 -0.168 0.000 1.072 333 R CA 1.005 56.943 56.100 -0.271 0.000 0.990 333 R CB -0.253 29.751 30.300 -0.495 0.000 0.889 333 R HN 0.323 nan 8.270 nan 0.000 0.452 334 L N 0.470 121.620 121.223 -0.120 0.000 2.200 334 L HA 0.258 4.581 4.340 -0.028 0.000 0.200 334 L C 1.309 178.193 176.870 0.025 0.000 1.072 334 L CA 0.594 55.391 54.840 -0.071 0.000 0.787 334 L CB -0.680 41.263 42.059 -0.195 0.000 0.957 334 L HN 0.539 nan 8.230 nan 0.000 0.459 335 G N 0.361 109.218 108.800 0.094 0.000 2.682 335 G HA2 -0.342 3.601 3.960 -0.028 0.000 0.256 335 G HA3 -0.342 3.601 3.960 -0.028 0.000 0.256 335 G C 0.479 175.424 174.900 0.074 0.000 1.333 335 G CA 0.451 45.589 45.100 0.064 0.000 0.904 335 G HN 0.244 nan 8.290 nan 0.000 0.569 336 R N 0.240 120.785 120.500 0.075 0.000 2.075 336 R HA -0.006 4.318 4.340 -0.028 0.000 0.232 336 R C 2.677 179.030 176.300 0.088 0.000 1.126 336 R CA 1.660 57.852 56.100 0.153 0.000 0.963 336 R CB -0.343 30.089 30.300 0.219 0.000 0.858 336 R HN 0.784 nan 8.270 nan 0.000 0.435 337 E N 0.440 120.677 120.200 0.062 0.000 2.058 337 E HA -0.185 4.148 4.350 -0.028 0.000 0.194 337 E C 1.943 178.544 176.600 0.001 0.000 0.997 337 E CA 1.665 58.088 56.400 0.039 0.000 0.801 337 E CB -0.246 29.471 29.700 0.027 0.000 0.746 337 E HN 0.387 nan 8.360 nan 0.000 0.450 338 G N -0.528 108.257 108.800 -0.024 0.000 2.394 338 G HA2 -0.244 3.699 3.960 -0.028 0.000 0.214 338 G HA3 -0.244 3.699 3.960 -0.028 0.000 0.214 338 G C 1.176 175.984 174.900 -0.153 0.000 1.176 338 G CA 0.753 45.803 45.100 -0.083 0.000 0.786 338 G HN 0.311 nan 8.290 nan 0.000 0.533 339 Y N 1.465 121.562 120.300 -0.340 0.000 2.256 339 Y HA -0.112 4.422 4.550 -0.027 0.000 0.288 339 Y C 3.288 178.983 175.900 -0.343 0.000 1.155 339 Y CA 1.731 59.511 58.100 -0.534 0.000 1.203 339 Y CB -0.276 37.304 38.460 -1.465 0.000 0.980 339 Y HN 0.150 nan 8.280 nan 0.000 0.530 340 T N -0.531 113.988 114.554 -0.057 0.000 2.737 340 T HA -0.163 4.170 4.350 -0.028 0.000 0.265 340 T C 1.822 176.570 174.700 0.081 0.000 1.038 340 T CA 1.559 63.726 62.100 0.111 0.000 1.144 340 T CB -0.143 68.814 68.868 0.150 0.000 0.866 340 T HN 0.193 nan 8.240 nan 0.000 0.434 341 K N 0.531 120.943 120.400 0.020 0.000 2.057 341 K HA -0.040 4.263 4.320 -0.028 0.000 0.207 341 K C 2.274 178.869 176.600 -0.007 0.000 1.049 341 K CA 0.850 57.140 56.287 0.005 0.000 0.931 341 K CB -0.483 32.003 32.500 -0.023 0.000 0.714 341 K HN 0.093 nan 8.250 nan 0.000 0.440 342 V N 1.535 121.415 119.914 -0.055 0.000 2.295 342 V HA -0.264 3.839 4.120 -0.028 0.000 0.246 342 V C 2.320 178.433 176.094 0.030 0.000 1.049 342 V CA 1.653 63.910 62.300 -0.072 0.000 1.024 342 V CB -0.420 31.293 31.823 -0.184 0.000 0.648 342 V HN 0.360 nan 8.190 nan 0.000 0.447 343 Q N -0.102 119.766 119.800 0.114 0.000 2.079 343 Q HA -0.173 4.150 4.340 -0.028 0.000 0.200 343 Q C 2.020 178.184 176.000 0.273 0.000 0.974 343 Q CA 1.609 57.543 55.803 0.218 0.000 0.840 343 Q CB -0.847 28.105 28.738 0.358 0.000 0.898 343 Q HN 0.728 nan 8.270 nan 0.000 0.430 344 N N 0.974 119.822 118.700 0.247 0.000 2.094 344 N HA -0.189 4.534 4.740 -0.028 0.000 0.191 344 N C 1.785 177.392 175.510 0.161 0.000 1.023 344 N CA 1.385 54.571 53.050 0.227 0.000 0.857 344 N CB -0.131 38.433 38.487 0.129 0.000 1.013 344 N HN 0.306 nan 8.380 nan 0.000 0.426 345 A N 0.454 123.323 122.820 0.082 0.000 1.883 345 A HA -0.183 4.120 4.320 -0.028 0.000 0.217 345 A C 2.294 179.904 177.584 0.042 0.000 1.186 345 A CA 1.914 53.971 52.037 0.033 0.000 0.624 345 A CB -0.774 18.215 19.000 -0.019 0.000 0.822 345 A HN 0.270 nan 8.150 nan 0.000 0.444 346 S N -1.368 114.360 115.700 0.046 0.000 2.382 346 S HA -0.150 4.303 4.470 -0.028 0.000 0.228 346 S C 1.800 176.398 174.600 -0.003 0.000 1.027 346 S CA 1.517 59.733 58.200 0.027 0.000 0.991 346 S CB -0.569 62.659 63.200 0.045 0.000 0.823 346 S HN 0.637 nan 8.310 nan 0.000 0.469 347 Y N 2.069 122.395 120.300 0.044 0.000 2.242 347 Y HA -0.118 4.415 4.550 -0.028 0.000 0.291 347 Y C 2.678 178.594 175.900 0.027 0.000 1.137 347 Y CA 1.026 59.137 58.100 0.019 0.000 1.181 347 Y CB -0.527 37.935 38.460 0.003 0.000 0.989 347 Y HN 0.288 nan 8.280 nan 0.000 0.527 348 Q N -0.799 119.103 119.800 0.170 0.000 2.084 348 Q HA -0.156 4.167 4.340 -0.028 0.000 0.202 348 Q C 2.379 178.442 176.000 0.104 0.000 0.978 348 Q CA 1.834 57.700 55.803 0.104 0.000 0.844 348 Q CB -0.370 28.395 28.738 0.045 0.000 0.898 348 Q HN 0.281 nan 8.270 nan 0.000 0.426 349 V N 0.823 120.785 119.914 0.081 0.000 2.332 349 V HA -0.314 3.789 4.120 -0.028 0.000 0.248 349 V C 2.182 178.367 176.094 0.152 0.000 1.055 349 V CA 1.920 64.276 62.300 0.092 0.000 1.038 349 V CB -0.941 30.895 31.823 0.022 0.000 0.651 349 V HN 0.438 nan 8.190 nan 0.000 0.450 350 A N -0.220 122.676 122.820 0.126 0.000 1.873 350 A HA -0.045 4.258 4.320 -0.028 0.000 0.215 350 A C 2.427 180.059 177.584 0.079 0.000 1.186 350 A CA 1.915 54.015 52.037 0.105 0.000 0.616 350 A CB -0.800 18.240 19.000 0.066 0.000 0.823 350 A HN 0.555 nan 8.150 nan 0.000 0.442 351 A N -1.345 121.533 122.820 0.097 0.000 1.902 351 A HA -0.131 4.172 4.320 -0.028 0.000 0.217 351 A C 2.138 179.746 177.584 0.041 0.000 1.181 351 A CA 1.758 53.825 52.037 0.051 0.000 0.623 351 A CB -0.911 18.128 19.000 0.064 0.000 0.818 351 A HN 0.719 nan 8.150 nan 0.000 0.443 352 Y N 0.597 120.874 120.300 -0.038 0.000 2.114 352 Y HA -0.228 4.305 4.550 -0.028 0.000 0.282 352 Y C 1.991 177.840 175.900 -0.084 0.000 1.165 352 Y CA 1.982 60.045 58.100 -0.061 0.000 1.148 352 Y CB -0.471 37.957 38.460 -0.054 0.000 0.972 352 Y HN 0.228 nan 8.280 nan 0.000 0.504 353 L N -0.540 120.583 121.223 -0.167 0.000 2.046 353 L HA -0.222 4.101 4.340 -0.028 0.000 0.208 353 L C 2.804 179.504 176.870 -0.284 0.000 1.077 353 L CA 1.108 55.788 54.840 -0.265 0.000 0.747 353 L CB -1.073 40.951 42.059 -0.059 0.000 0.896 353 L HN 0.336 nan 8.230 nan 0.000 0.432 354 A N 0.232 122.929 122.820 -0.205 0.000 1.892 354 A HA -0.282 4.021 4.320 -0.028 0.000 0.218 354 A C 1.908 179.201 177.584 -0.486 0.000 1.188 354 A CA 2.341 54.175 52.037 -0.339 0.000 0.631 354 A CB -0.648 18.158 19.000 -0.324 0.000 0.822 354 A HN 0.386 nan 8.150 nan 0.000 0.447 355 D N -0.561 119.616 120.400 -0.372 0.000 2.144 355 D HA -0.088 4.535 4.640 -0.028 0.000 0.200 355 D C 1.960 178.069 176.300 -0.318 0.000 0.978 355 D CA 1.167 54.971 54.000 -0.326 0.000 0.833 355 D CB -0.209 40.464 40.800 -0.212 0.000 0.961 355 D HN 0.441 nan 8.370 nan 0.000 0.470 356 E N 0.234 120.189 120.200 -0.410 0.000 2.076 356 E HA 0.026 4.359 4.350 -0.028 0.000 0.190 356 E C 2.465 178.879 176.600 -0.310 0.000 0.979 356 E CA 0.098 56.267 56.400 -0.386 0.000 0.807 356 E CB -0.094 29.261 29.700 -0.575 0.000 0.761 356 E HN 0.351 nan 8.360 nan 0.000 0.454 357 I N 1.297 121.650 120.570 -0.362 0.000 2.315 357 I HA -0.226 3.927 4.170 -0.028 0.000 0.248 357 I C 2.357 178.467 176.117 -0.010 0.000 1.117 357 I CA 0.912 61.997 61.300 -0.358 0.000 1.404 357 I CB -0.249 37.393 38.000 -0.598 0.000 1.071 357 I HN -0.018 nan 8.210 nan 0.000 0.419 358 A N 0.996 123.813 122.820 -0.005 0.000 1.978 358 A HA -0.226 4.077 4.320 -0.028 0.000 0.220 358 A C 2.157 179.779 177.584 0.064 0.000 1.170 358 A CA 1.551 53.674 52.037 0.144 0.000 0.636 358 A CB -0.456 18.448 19.000 -0.159 0.000 0.810 358 A HN 0.408 nan 8.150 nan 0.000 0.448 359 K N -0.448 119.935 120.400 -0.028 0.000 2.504 359 K HA 0.149 4.453 4.320 -0.028 0.000 0.195 359 K C 1.075 177.667 176.600 -0.013 0.000 1.036 359 K CA 0.649 56.916 56.287 -0.033 0.000 0.984 359 K CB -0.118 32.347 32.500 -0.057 0.000 0.788 359 K HN 0.497 nan 8.250 nan 0.000 0.488 360 L N -0.634 120.607 121.223 0.029 0.000 2.556 360 L HA 0.219 4.542 4.340 -0.028 0.000 0.226 360 L C 1.018 177.908 176.870 0.034 0.000 1.089 360 L CA -0.239 54.651 54.840 0.083 0.000 0.864 360 L CB 0.595 42.755 42.059 0.168 0.000 1.067 360 L HN 0.124 nan 8.230 nan 0.000 0.477 361 G N -0.256 108.381 108.800 -0.271 0.000 2.645 361 G HA2 0.474 4.417 3.960 -0.028 0.000 0.292 361 G HA3 0.474 4.417 3.960 -0.028 0.000 0.292 361 G C -2.984 171.344 174.900 -0.953 0.000 1.415 361 G CA -0.545 44.082 45.100 -0.788 0.000 0.785 361 G HN -0.329 nan 8.290 nan 0.000 0.483 362 P HA 0.409 nan 4.420 nan 0.000 0.258 362 P C -1.655 175.517 177.300 -0.214 0.000 1.647 362 P CA -0.283 62.608 63.100 -0.348 0.000 1.099 362 P CB 0.159 31.741 31.700 -0.196 0.000 1.604 363 Y N 0.287 120.618 120.300 0.052 0.000 2.485 363 Y HA 0.497 5.031 4.550 -0.028 0.000 0.345 363 Y C 0.743 176.637 175.900 -0.010 0.000 0.998 363 Y CA -1.612 56.482 58.100 -0.010 0.000 1.059 363 Y CB 2.141 40.497 38.460 -0.174 0.000 1.234 363 Y HN 0.306 nan 8.280 nan 0.000 0.461 364 E N 2.349 122.613 120.200 0.107 0.000 2.210 364 E HA 0.491 4.824 4.350 -0.028 0.000 0.266 364 E C -1.908 174.687 176.600 -0.009 0.000 0.883 364 E CA -0.526 55.939 56.400 0.108 0.000 0.761 364 E CB 0.959 30.708 29.700 0.081 0.000 1.156 364 E HN 0.431 nan 8.360 nan 0.000 0.412 365 F N 4.134 124.161 119.950 0.127 0.000 2.404 365 F HA 0.374 4.884 4.527 -0.029 0.000 0.339 365 F C 0.985 176.845 175.800 0.101 0.000 1.105 365 F CA -0.457 57.618 58.000 0.125 0.000 1.087 365 F CB 1.138 40.178 39.000 0.068 0.000 1.143 365 F HN 0.541 nan 8.300 nan 0.000 0.491 366 I N 0.740 121.452 120.570 0.236 0.000 3.616 366 I HA 0.093 4.246 4.170 -0.028 0.000 0.296 366 I C 0.066 176.312 176.117 0.215 0.000 1.226 366 I CA 0.589 62.005 61.300 0.193 0.000 1.394 366 I CB 0.709 38.786 38.000 0.128 0.000 1.171 366 I HN 0.464 nan 8.210 nan 0.000 0.442 367 C N 0.765 120.200 119.300 0.224 0.000 2.701 367 C HA 0.447 4.890 4.460 -0.028 0.000 0.336 367 C C 0.847 175.950 174.990 0.188 0.000 1.123 367 C CA -0.249 58.862 59.018 0.155 0.000 1.326 367 C CB 0.967 28.762 27.740 0.092 0.000 1.833 367 C HN 0.470 nan 8.230 nan 0.000 0.473 368 T N 0.272 114.885 114.554 0.098 0.000 3.252 368 T HA 0.408 4.742 4.350 -0.028 0.000 0.286 368 T C 1.115 175.830 174.700 0.026 0.000 1.013 368 T CA 0.695 62.816 62.100 0.034 0.000 0.914 368 T CB 0.070 68.891 68.868 -0.079 0.000 1.131 368 T HN 2.247 nan 8.240 nan 0.000 0.529 369 G N 2.684 111.517 108.800 0.055 0.000 2.221 369 G HA2 -0.295 3.648 3.960 -0.028 0.000 0.265 369 G HA3 -0.295 3.648 3.960 -0.028 0.000 0.265 369 G C -0.063 174.945 174.900 0.180 0.000 1.041 369 G CA -0.273 44.899 45.100 0.120 0.000 0.807 369 G HN 0.761 nan 8.290 nan 0.000 0.502 370 R N 0.095 120.628 120.500 0.055 0.000 2.265 370 R HA 0.366 4.689 4.340 -0.028 0.000 0.314 370 R C -1.194 175.022 176.300 -0.140 0.000 1.053 370 R CA -1.553 54.529 56.100 -0.031 0.000 0.931 370 R CB 1.257 31.537 30.300 -0.032 0.000 1.024 370 R HN 0.084 nan 8.270 nan 0.000 0.457 371 P HA -0.206 nan 4.420 nan 0.000 0.219 371 P C 0.288 177.483 177.300 -0.175 0.000 1.146 371 P CA 1.308 63.986 63.100 -0.703 0.000 0.808 371 P CB 0.169 31.353 31.700 -0.860 0.000 0.779 372 D N -0.738 119.623 120.400 -0.065 0.000 2.349 372 D HA -0.075 4.548 4.640 -0.028 0.000 0.224 372 D C 1.472 177.923 176.300 0.250 0.000 1.029 372 D CA 0.541 54.602 54.000 0.103 0.000 0.879 372 D CB -0.283 40.548 40.800 0.051 0.000 0.906 372 D HN 0.242 nan 8.370 nan 0.000 0.528 373 E N -0.547 119.704 120.200 0.085 0.000 2.364 373 E HA 0.334 4.667 4.350 -0.028 0.000 0.203 373 E C 0.888 177.242 176.600 -0.409 0.000 0.888 373 E CA 0.370 56.801 56.400 0.051 0.000 0.989 373 E CB 1.158 30.865 29.700 0.011 0.000 0.985 373 E HN 0.318 nan 8.360 nan 0.000 0.499 374 G N 0.754 109.097 108.800 -0.762 0.000 2.562 374 G HA2 0.301 4.244 3.960 -0.028 0.000 0.190 374 G HA3 0.301 4.244 3.960 -0.028 0.000 0.190 374 G C -1.253 173.081 174.900 -0.943 0.000 1.196 374 G CA -0.427 43.780 45.100 -1.488 0.000 0.986 374 G HN 0.116 nan 8.290 nan 0.000 0.512 375 I N -1.448 118.773 120.570 -0.582 0.000 3.076 375 I HA 0.732 4.885 4.170 -0.028 0.000 0.313 375 I C -2.514 173.394 176.117 -0.348 0.000 1.053 375 I CA -2.884 58.173 61.300 -0.404 0.000 1.048 375 I CB 2.388 40.166 38.000 -0.369 0.000 1.264 375 I HN 0.106 nan 8.210 nan 0.000 0.498 376 P HA 0.263 nan 4.420 nan 0.000 0.241 376 P C -1.015 176.191 177.300 -0.157 0.000 1.760 376 P CA 0.188 62.981 63.100 -0.512 0.000 1.081 376 P CB -0.178 31.137 31.700 -0.642 0.000 1.975 377 A N 1.645 124.411 122.820 -0.089 0.000 2.498 377 A HA 0.677 4.980 4.320 -0.028 0.000 0.298 377 A C -0.996 176.606 177.584 0.030 0.000 1.075 377 A CA -0.639 51.374 52.037 -0.041 0.000 0.714 377 A CB 1.601 20.561 19.000 -0.066 0.000 1.299 377 A HN 0.077 nan 8.150 nan 0.000 0.407 378 V N 0.300 120.258 119.914 0.074 0.000 2.448 378 V HA 0.589 4.692 4.120 -0.028 0.000 0.295 378 V C -0.455 175.766 176.094 0.211 0.000 1.025 378 V CA -0.548 61.857 62.300 0.176 0.000 0.859 378 V CB 1.079 33.021 31.823 0.199 0.000 0.988 378 V HN 1.073 nan 8.190 nan 0.000 0.431 379 C N 7.656 127.111 119.300 0.258 0.000 2.481 379 C HA 0.925 5.368 4.460 -0.028 0.000 0.324 379 C C -0.908 174.155 174.990 0.123 0.000 1.170 379 C CA -0.691 58.403 59.018 0.127 0.000 1.361 379 C CB 0.138 27.918 27.740 0.068 0.000 1.977 379 C HN 0.882 nan 8.230 nan 0.000 0.459 380 F N 4.177 123.929 119.950 -0.330 0.000 2.662 380 F HA 0.847 5.356 4.527 -0.029 0.000 0.312 380 F C -0.922 174.626 175.800 -0.420 0.000 1.113 380 F CA -0.950 56.721 58.000 -0.549 0.000 0.951 380 F CB 1.025 39.279 39.000 -1.243 0.000 1.344 380 F HN 0.671 nan 8.300 nan 0.000 0.462 381 K N 1.049 121.291 120.400 -0.264 0.000 2.372 381 K HA 0.775 5.078 4.320 -0.028 0.000 0.251 381 K C -1.613 174.991 176.600 0.006 0.000 1.055 381 K CA -1.065 55.080 56.287 -0.237 0.000 0.879 381 K CB 2.071 34.463 32.500 -0.181 0.000 1.384 381 K HN 0.792 nan 8.250 nan 0.000 0.465 382 L N 1.658 122.894 121.223 0.021 0.000 2.371 382 L HA 0.293 4.617 4.340 -0.028 0.000 0.272 382 L C 0.179 177.071 176.870 0.038 0.000 1.124 382 L CA -0.773 54.130 54.840 0.105 0.000 0.816 382 L CB 0.504 42.572 42.059 0.015 0.000 1.129 382 L HN 0.527 nan 8.230 nan 0.000 0.448 383 K N 1.711 122.137 120.400 0.044 0.000 2.511 383 K HA -0.026 4.277 4.320 -0.028 0.000 0.280 383 K C -0.545 176.048 176.600 -0.010 0.000 1.008 383 K CA -0.272 56.025 56.287 0.015 0.000 1.050 383 K CB 0.122 32.627 32.500 0.009 0.000 0.889 383 K HN 0.435 nan 8.250 nan 0.000 0.484 384 D N 1.470 121.862 120.400 -0.012 0.000 2.583 384 D HA -0.043 4.580 4.640 -0.028 0.000 0.232 384 D C 1.290 177.576 176.300 -0.023 0.000 1.128 384 D CA 1.539 55.527 54.000 -0.020 0.000 0.859 384 D CB 0.459 41.250 40.800 -0.016 0.000 1.169 384 D HN 0.789 nan 8.370 nan 0.000 0.481 385 G N 2.208 110.992 108.800 -0.028 0.000 2.166 385 G HA2 -0.340 3.603 3.960 -0.028 0.000 0.260 385 G HA3 -0.340 3.603 3.960 -0.028 0.000 0.260 385 G C 0.348 175.226 174.900 -0.036 0.000 0.986 385 G CA 0.628 45.711 45.100 -0.028 0.000 0.683 385 G HN 0.546 nan 8.290 nan 0.000 0.527 386 E N 0.318 120.491 120.200 -0.046 0.000 2.166 386 E HA 0.542 4.875 4.350 -0.028 0.000 0.275 386 E C -1.083 175.463 176.600 -0.090 0.000 0.941 386 E CA -0.772 55.590 56.400 -0.062 0.000 0.784 386 E CB 1.043 30.704 29.700 -0.065 0.000 1.115 386 E HN 0.093 nan 8.360 nan 0.000 0.399 387 D N 4.973 125.314 120.400 -0.097 0.000 2.440 387 D HA 0.240 4.863 4.640 -0.028 0.000 0.252 387 D C -1.939 174.271 176.300 -0.150 0.000 1.180 387 D CA -1.830 52.095 54.000 -0.125 0.000 0.894 387 D CB 1.400 42.153 40.800 -0.078 0.000 1.111 387 D HN 0.304 nan 8.370 nan 0.000 0.544 388 P HA 0.275 nan 4.420 nan 0.000 0.255 388 P C 0.711 177.941 177.300 -0.117 0.000 1.248 388 P CA 0.163 63.124 63.100 -0.231 0.000 0.807 388 P CB 0.613 32.083 31.700 -0.383 0.000 1.150 389 G N -0.177 108.546 108.800 -0.128 0.000 2.138 389 G HA2 -0.156 3.787 3.960 -0.028 0.000 0.193 389 G HA3 -0.156 3.787 3.960 -0.028 0.000 0.193 389 G C -0.251 174.764 174.900 0.191 0.000 0.998 389 G CA -0.070 45.065 45.100 0.058 0.000 0.668 389 G HN 0.557 nan 8.290 nan 0.000 0.516 390 Y N -2.185 118.144 120.300 0.047 0.000 2.702 390 Y HA 0.731 5.264 4.550 -0.028 0.000 0.336 390 Y C -0.155 175.780 175.900 0.058 0.000 1.203 390 Y CA -0.785 57.349 58.100 0.057 0.000 1.072 390 Y CB 0.342 38.839 38.460 0.062 0.000 1.327 390 Y HN 0.760 nan 8.280 nan 0.000 0.456 391 T N -1.013 113.669 114.554 0.213 0.000 2.948 391 T HA 0.466 4.800 4.350 -0.028 0.000 0.285 391 T C 0.577 175.416 174.700 0.233 0.000 1.019 391 T CA -0.927 61.252 62.100 0.133 0.000 1.013 391 T CB 1.262 70.228 68.868 0.164 0.000 1.117 391 T HN 0.855 nan 8.240 nan 0.000 0.533 392 L N -0.147 121.090 121.223 0.024 0.000 2.191 392 L HA -0.044 4.279 4.340 -0.028 0.000 0.212 392 L C 2.306 179.116 176.870 -0.101 0.000 1.103 392 L CA 1.265 56.055 54.840 -0.083 0.000 0.769 392 L CB -0.723 41.132 42.059 -0.340 0.000 0.908 392 L HN 0.707 nan 8.230 nan 0.000 0.438 393 Y N 0.298 120.600 120.300 0.003 0.000 2.181 393 Y HA -0.264 4.269 4.550 -0.029 0.000 0.288 393 Y C 2.486 178.401 175.900 0.025 0.000 1.146 393 Y CA 1.238 59.343 58.100 0.008 0.000 1.164 393 Y CB -0.525 37.943 38.460 0.013 0.000 0.982 393 Y HN 0.249 nan 8.280 nan 0.000 0.515 394 D N -0.326 120.203 120.400 0.216 0.000 2.117 394 D HA -0.144 4.479 4.640 -0.028 0.000 0.198 394 D C 2.213 178.545 176.300 0.053 0.000 0.982 394 D CA 0.947 55.034 54.000 0.145 0.000 0.828 394 D CB -0.556 40.356 40.800 0.187 0.000 0.967 394 D HN 0.242 nan 8.370 nan 0.000 0.464 395 L N 0.868 122.097 121.223 0.010 0.000 2.083 395 L HA -0.120 4.203 4.340 -0.028 0.000 0.209 395 L C 2.277 179.082 176.870 -0.109 0.000 1.083 395 L CA 1.505 56.255 54.840 -0.150 0.000 0.752 395 L CB -0.822 41.099 42.059 -0.230 0.000 0.899 395 L HN -0.108 nan 8.230 nan 0.000 0.433 396 S N -1.079 114.598 115.700 -0.038 0.000 2.383 396 S HA -0.238 4.215 4.470 -0.028 0.000 0.227 396 S C 2.043 176.663 174.600 0.033 0.000 1.026 396 S CA 1.450 59.650 58.200 -0.001 0.000 0.981 396 S CB -0.314 62.900 63.200 0.024 0.000 0.818 396 S HN 0.652 nan 8.310 nan 0.000 0.472 397 E N 0.079 120.305 120.200 0.043 0.000 2.031 397 E HA -0.179 4.154 4.350 -0.028 0.000 0.193 397 E C 2.274 178.875 176.600 0.002 0.000 0.994 397 E CA 0.922 57.342 56.400 0.034 0.000 0.800 397 E CB -0.070 29.654 29.700 0.040 0.000 0.752 397 E HN 0.227 nan 8.360 nan 0.000 0.447 398 R N 0.595 121.080 120.500 -0.025 0.000 2.096 398 R HA -0.145 4.178 4.340 -0.028 0.000 0.240 398 R C 2.503 178.791 176.300 -0.020 0.000 1.139 398 R CA 1.044 57.107 56.100 -0.061 0.000 0.952 398 R CB -1.317 28.932 30.300 -0.084 0.000 0.854 398 R HN 0.326 nan 8.270 nan 0.000 0.436 399 L N 0.208 121.435 121.223 0.006 0.000 2.043 399 L HA -0.168 4.156 4.340 -0.028 0.000 0.212 399 L C 2.637 179.615 176.870 0.180 0.000 1.075 399 L CA 1.465 56.373 54.840 0.114 0.000 0.752 399 L CB -0.367 41.741 42.059 0.082 0.000 0.891 399 L HN 0.168 nan 8.230 nan 0.000 0.432 400 R N -0.181 120.382 120.500 0.105 0.000 2.152 400 R HA -0.125 4.198 4.340 -0.028 0.000 0.232 400 R C 2.213 178.536 176.300 0.038 0.000 1.117 400 R CA 1.019 57.168 56.100 0.082 0.000 0.981 400 R CB -0.233 30.101 30.300 0.056 0.000 0.870 400 R HN 0.385 nan 8.270 nan 0.000 0.451 401 L N 0.011 121.242 121.223 0.013 0.000 2.376 401 L HA -0.096 4.227 4.340 -0.028 0.000 0.219 401 L C 1.579 178.441 176.870 -0.013 0.000 1.133 401 L CA 1.037 55.862 54.840 -0.026 0.000 0.816 401 L CB -0.013 41.996 42.059 -0.082 0.000 0.933 401 L HN 0.114 nan 8.230 nan 0.000 0.449 402 R N -0.742 119.784 120.500 0.043 0.000 2.468 402 R HA 0.219 4.542 4.340 -0.028 0.000 0.280 402 R C 1.078 177.350 176.300 -0.047 0.000 0.963 402 R CA 0.592 56.727 56.100 0.058 0.000 1.083 402 R CB 0.809 31.216 30.300 0.178 0.000 1.200 402 R HN 0.345 nan 8.270 nan 0.000 0.541 403 G N 0.505 109.253 108.800 -0.086 0.000 2.232 403 G HA2 -0.224 3.719 3.960 -0.028 0.000 0.226 403 G HA3 -0.224 3.719 3.960 -0.028 0.000 0.226 403 G C -0.363 174.373 174.900 -0.273 0.000 0.996 403 G CA -0.520 44.436 45.100 -0.241 0.000 0.626 403 G HN 0.266 nan 8.290 nan 0.000 0.509 404 W N 1.164 122.485 121.300 0.034 0.000 2.315 404 W HA 0.683 5.328 4.660 -0.026 0.000 0.316 404 W C 0.487 177.013 176.519 0.011 0.000 1.211 404 W CA -0.720 56.642 57.345 0.028 0.000 1.201 404 W CB 1.021 30.508 29.460 0.045 0.000 1.184 404 W HN 0.173 nan 8.180 nan 0.000 0.544 405 Q N 2.664 122.612 119.800 0.247 0.000 2.368 405 Q HA 0.472 4.795 4.340 -0.028 0.000 0.256 405 Q C -1.516 174.570 176.000 0.143 0.000 0.980 405 Q CA -0.296 55.603 55.803 0.161 0.000 0.887 405 Q CB 0.926 29.730 28.738 0.110 0.000 1.221 405 Q HN 0.385 nan 8.270 nan 0.000 0.458 406 V N 7.842 127.826 119.914 0.116 0.000 2.380 406 V HA 0.489 4.592 4.120 -0.028 0.000 0.286 406 V C -2.231 173.891 176.094 0.047 0.000 1.015 406 V CA -1.684 60.651 62.300 0.058 0.000 0.834 406 V CB 1.392 33.235 31.823 0.034 0.000 1.009 406 V HN 0.807 nan 8.190 nan 0.000 0.428 407 P HA 0.406 nan 4.420 nan 0.000 0.276 407 P C -0.675 176.648 177.300 0.039 0.000 1.230 407 P CA -0.011 63.174 63.100 0.141 0.000 0.776 407 P CB 1.690 33.539 31.700 0.248 0.000 0.888 408 A N 4.160 126.988 122.820 0.013 0.000 2.331 408 A HA 0.842 5.146 4.320 -0.028 0.000 0.320 408 A C -0.686 176.853 177.584 -0.075 0.000 1.138 408 A CA -0.491 51.383 52.037 -0.271 0.000 0.790 408 A CB 0.378 19.119 19.000 -0.433 0.000 1.206 408 A HN 0.570 nan 8.150 nan 0.000 0.470 409 F N -0.536 119.285 119.950 -0.215 0.000 2.779 409 F HA 0.773 5.283 4.527 -0.028 0.000 0.316 409 F C -0.064 175.673 175.800 -0.106 0.000 1.164 409 F CA -0.485 57.479 58.000 -0.059 0.000 0.924 409 F CB 0.945 39.933 39.000 -0.020 0.000 1.348 409 F HN 0.565 nan 8.300 nan 0.000 0.467 410 T N 0.181 114.852 114.554 0.196 0.000 2.922 410 T HA 0.690 5.023 4.350 -0.028 0.000 0.285 410 T C 0.028 174.813 174.700 0.142 0.000 1.005 410 T CA -0.744 61.395 62.100 0.065 0.000 1.061 410 T CB 1.139 70.052 68.868 0.075 0.000 1.007 410 T HN 0.766 nan 8.240 nan 0.000 0.502 411 L N 1.094 122.325 121.223 0.014 0.000 2.475 411 L HA 0.547 4.870 4.340 -0.028 0.000 0.212 411 L C 1.553 178.378 176.870 -0.076 0.000 1.204 411 L CA -0.593 54.239 54.840 -0.013 0.000 0.843 411 L CB -0.207 41.824 42.059 -0.047 0.000 1.360 411 L HN 0.969 nan 8.230 nan 0.000 0.527 412 G N -2.016 106.709 108.800 -0.125 0.000 2.671 412 G HA2 0.512 4.455 3.960 -0.028 0.000 0.275 412 G HA3 0.512 4.455 3.960 -0.028 0.000 0.275 412 G C 0.288 175.149 174.900 -0.064 0.000 1.368 412 G CA -0.114 44.918 45.100 -0.113 0.000 1.044 412 G HN 0.958 nan 8.290 nan 0.000 0.543 413 G N -0.098 108.676 108.800 -0.042 0.000 2.672 413 G HA2 -0.344 3.599 3.960 -0.028 0.000 0.324 413 G HA3 -0.344 3.599 3.960 -0.028 0.000 0.324 413 G C 0.974 175.857 174.900 -0.028 0.000 1.286 413 G CA 0.964 46.049 45.100 -0.026 0.000 1.004 413 G HN 0.713 nan 8.290 nan 0.000 0.548 414 E N 1.194 121.376 120.200 -0.031 0.000 2.502 414 E HA 0.367 4.700 4.350 -0.028 0.000 0.194 414 E C 1.824 178.400 176.600 -0.039 0.000 1.062 414 E CA 0.513 56.895 56.400 -0.030 0.000 0.867 414 E CB 0.150 29.833 29.700 -0.028 0.000 0.888 414 E HN 0.689 nan 8.360 nan 0.000 0.510 415 A N 1.058 123.849 122.820 -0.050 0.000 2.713 415 A HA 0.080 4.383 4.320 -0.028 0.000 0.296 415 A C 1.492 179.046 177.584 -0.050 0.000 1.255 415 A CA -0.183 51.819 52.037 -0.058 0.000 0.955 415 A CB -0.078 18.872 19.000 -0.082 0.000 1.149 415 A HN 0.098 nan 8.150 nan 0.000 0.538 416 T N -1.520 113.013 114.554 -0.036 0.000 3.085 416 T HA -0.076 4.257 4.350 -0.028 0.000 0.263 416 T C 1.173 175.865 174.700 -0.014 0.000 1.127 416 T CA 1.617 63.702 62.100 -0.025 0.000 1.103 416 T CB -0.342 68.514 68.868 -0.020 0.000 0.921 416 T HN 0.418 nan 8.240 nan 0.000 0.510 417 D N 0.028 120.415 120.400 -0.021 0.000 2.363 417 D HA 0.160 4.783 4.640 -0.028 0.000 0.220 417 D C 0.167 176.447 176.300 -0.034 0.000 0.994 417 D CA 0.227 54.216 54.000 -0.018 0.000 0.890 417 D CB -0.112 40.676 40.800 -0.020 0.000 0.906 417 D HN 0.479 nan 8.370 nan 0.000 0.530 418 I N 1.064 121.601 120.570 -0.055 0.000 2.315 418 I HA 0.137 4.291 4.170 -0.028 0.000 0.291 418 I C -0.476 175.557 176.117 -0.140 0.000 1.006 418 I CA -0.726 60.518 61.300 -0.094 0.000 1.265 418 I CB 1.766 39.704 38.000 -0.103 0.000 1.387 418 I HN -0.291 nan 8.210 nan 0.000 0.475 419 V N 7.695 127.498 119.914 -0.184 0.000 2.383 419 V HA 0.320 4.423 4.120 -0.028 0.000 0.275 419 V C 0.169 175.991 176.094 -0.453 0.000 1.036 419 V CA -0.626 61.480 62.300 -0.323 0.000 0.889 419 V CB 1.272 32.881 31.823 -0.358 0.000 0.985 419 V HN 0.517 nan 8.190 nan 0.000 0.459 420 V N 2.804 122.339 119.914 -0.632 0.000 2.769 420 V HA 0.705 4.808 4.120 -0.028 0.000 0.312 420 V C -0.308 175.236 176.094 -0.917 0.000 1.058 420 V CA -0.927 60.926 62.300 -0.746 0.000 0.952 420 V CB 1.912 33.322 31.823 -0.688 0.000 1.019 420 V HN 0.841 nan 8.190 nan 0.000 0.445 421 M N 3.240 122.263 119.600 -0.962 0.000 2.336 421 M HA 0.586 5.049 4.480 -0.028 0.000 0.342 421 M C -0.471 175.481 176.300 -0.580 0.000 1.128 421 M CA -0.597 54.215 55.300 -0.814 0.000 1.016 421 M CB 1.470 33.465 32.600 -1.008 0.000 1.665 421 M HN 0.898 nan 8.290 nan 0.000 0.445 422 R N 4.847 125.185 120.500 -0.270 0.000 2.534 422 R HA 0.650 4.973 4.340 -0.028 0.000 0.301 422 R C -1.760 174.526 176.300 -0.023 0.000 0.961 422 R CA -0.532 55.530 56.100 -0.064 0.000 0.871 422 R CB 1.359 31.729 30.300 0.117 0.000 1.170 422 R HN 0.776 nan 8.270 nan 0.000 0.446 423 I N 4.829 125.398 120.570 -0.002 0.000 2.355 423 I HA 0.292 4.445 4.170 -0.028 0.000 0.288 423 I C -0.098 175.961 176.117 -0.098 0.000 0.999 423 I CA -0.700 60.576 61.300 -0.041 0.000 1.163 423 I CB 1.793 39.803 38.000 0.017 0.000 1.316 423 I HN 0.399 nan 8.210 nan 0.000 0.454 424 M N 5.331 124.816 119.600 -0.192 0.000 2.144 424 M HA 0.274 4.737 4.480 -0.028 0.000 0.356 424 M C -0.866 175.341 176.300 -0.154 0.000 1.217 424 M CA -0.297 54.860 55.300 -0.238 0.000 1.087 424 M CB 1.086 33.419 32.600 -0.443 0.000 1.609 424 M HN 0.566 nan 8.290 nan 0.000 0.467 425 C N 5.699 125.000 119.300 0.002 0.000 2.239 425 C HA 0.612 5.055 4.460 -0.028 0.000 0.323 425 C C 0.576 175.675 174.990 0.182 0.000 1.205 425 C CA -0.899 58.225 59.018 0.175 0.000 1.584 425 C CB -0.455 27.439 27.740 0.256 0.000 2.201 425 C HN 0.873 nan 8.230 nan 0.000 0.475 426 R N 1.663 122.231 120.500 0.113 0.000 2.960 426 R HA 0.673 4.996 4.340 -0.028 0.000 0.249 426 R C -0.275 176.049 176.300 0.040 0.000 1.192 426 R CA -0.967 55.140 56.100 0.012 0.000 1.035 426 R CB 0.956 31.121 30.300 -0.226 0.000 1.234 426 R HN 0.572 nan 8.270 nan 0.000 0.493 427 R N -0.248 120.236 120.500 -0.026 0.000 2.502 427 R HA 0.115 4.438 4.340 -0.028 0.000 0.292 427 R C 0.354 176.576 176.300 -0.129 0.000 0.998 427 R CA 1.998 58.041 56.100 -0.094 0.000 1.056 427 R CB -0.088 30.148 30.300 -0.107 0.000 0.939 427 R HN 0.956 nan 8.270 nan 0.000 0.411 428 G N 3.998 112.633 108.800 -0.274 0.000 2.339 428 G HA2 -0.287 3.656 3.960 -0.028 0.000 0.209 428 G HA3 -0.287 3.656 3.960 -0.028 0.000 0.209 428 G C -0.038 174.749 174.900 -0.188 0.000 1.015 428 G CA -0.043 44.875 45.100 -0.303 0.000 0.635 428 G HN 0.596 nan 8.290 nan 0.000 0.499 429 F N 4.569 124.407 119.950 -0.186 0.000 2.677 429 F HA 0.519 5.028 4.527 -0.030 0.000 0.358 429 F C 0.604 176.429 175.800 0.041 0.000 1.266 429 F CA -0.766 57.174 58.000 -0.100 0.000 1.262 429 F CB -0.160 38.836 39.000 -0.008 0.000 1.684 429 F HN 0.076 nan 8.300 nan 0.000 0.671 430 E N 2.603 122.730 120.200 -0.121 0.000 2.342 430 E HA 0.032 4.365 4.350 -0.028 0.000 0.257 430 E C 1.330 177.857 176.600 -0.121 0.000 1.150 430 E CA -0.406 55.970 56.400 -0.040 0.000 0.926 430 E CB 0.611 30.378 29.700 0.112 0.000 1.074 430 E HN 0.489 nan 8.360 nan 0.000 0.449 431 M N 1.356 120.881 119.600 -0.125 0.000 2.089 431 M HA -0.220 4.243 4.480 -0.028 0.000 0.257 431 M C 0.950 177.160 176.300 -0.150 0.000 1.071 431 M CA 1.810 57.006 55.300 -0.172 0.000 1.096 431 M CB -0.547 31.937 32.600 -0.193 0.000 1.330 431 M HN 0.374 nan 8.290 nan 0.000 0.403 432 D N -0.962 119.359 120.400 -0.131 0.000 2.149 432 D HA -0.154 4.469 4.640 -0.028 0.000 0.198 432 D C 1.903 178.066 176.300 -0.228 0.000 0.990 432 D CA 1.450 55.326 54.000 -0.206 0.000 0.839 432 D CB -0.436 40.174 40.800 -0.317 0.000 0.948 432 D HN 0.441 nan 8.370 nan 0.000 0.460 433 F N 1.167 121.064 119.950 -0.088 0.000 2.259 433 F HA 0.006 4.515 4.527 -0.030 0.000 0.298 433 F C 2.490 178.279 175.800 -0.019 0.000 1.088 433 F CA 0.695 58.726 58.000 0.051 0.000 1.358 433 F CB -0.416 38.658 39.000 0.124 0.000 1.040 433 F HN -0.084 nan 8.300 nan 0.000 0.505 434 A N -0.161 122.540 122.820 -0.198 0.000 1.898 434 A HA -0.134 4.169 4.320 -0.028 0.000 0.216 434 A C 2.209 179.837 177.584 0.072 0.000 1.181 434 A CA 1.293 53.264 52.037 -0.110 0.000 0.620 434 A CB -0.505 18.410 19.000 -0.142 0.000 0.819 434 A HN 0.181 nan 8.150 nan 0.000 0.442 435 E N -0.326 119.918 120.200 0.075 0.000 2.097 435 E HA -0.221 4.112 4.350 -0.028 0.000 0.196 435 E C 1.959 178.618 176.600 0.098 0.000 1.000 435 E CA 1.463 57.922 56.400 0.099 0.000 0.804 435 E CB -0.521 29.201 29.700 0.037 0.000 0.740 435 E HN 0.524 nan 8.360 nan 0.000 0.454 436 L N 0.972 122.278 121.223 0.138 0.000 1.994 436 L HA -0.125 4.199 4.340 -0.028 0.000 0.208 436 L C 2.350 179.375 176.870 0.257 0.000 1.071 436 L CA 1.444 56.428 54.840 0.241 0.000 0.745 436 L CB -0.880 41.391 42.059 0.354 0.000 0.892 436 L HN 0.156 nan 8.230 nan 0.000 0.431 437 L N -0.801 120.479 121.223 0.094 0.000 2.010 437 L HA -0.331 3.992 4.340 -0.028 0.000 0.219 437 L C 2.626 179.433 176.870 -0.105 0.000 1.077 437 L CA 2.430 57.038 54.840 -0.387 0.000 0.773 437 L CB -0.516 41.228 42.059 -0.525 0.000 0.892 437 L HN 0.398 nan 8.230 nan 0.000 0.436 438 L N -0.393 120.809 121.223 -0.035 0.000 2.012 438 L HA -0.293 4.030 4.340 -0.028 0.000 0.210 438 L C 2.520 179.430 176.870 0.066 0.000 1.073 438 L CA 1.650 56.475 54.840 -0.025 0.000 0.748 438 L CB -0.506 41.518 42.059 -0.059 0.000 0.891 438 L HN 0.340 nan 8.230 nan 0.000 0.431 439 E N -0.111 120.140 120.200 0.085 0.000 2.070 439 E HA -0.262 4.071 4.350 -0.028 0.000 0.197 439 E C 1.805 178.486 176.600 0.136 0.000 1.004 439 E CA 1.606 58.071 56.400 0.107 0.000 0.805 439 E CB -0.049 29.718 29.700 0.112 0.000 0.744 439 E HN 0.446 nan 8.360 nan 0.000 0.451 440 D N -0.634 119.864 120.400 0.165 0.000 2.178 440 D HA -0.155 4.468 4.640 -0.028 0.000 0.201 440 D C 1.572 177.956 176.300 0.140 0.000 0.980 440 D CA 0.813 54.922 54.000 0.183 0.000 0.842 440 D CB -0.168 40.817 40.800 0.308 0.000 0.948 440 D HN 0.210 nan 8.370 nan 0.000 0.472 441 Y N 1.661 121.951 120.300 -0.017 0.000 2.153 441 Y HA -0.100 4.433 4.550 -0.029 0.000 0.289 441 Y C 2.072 177.973 175.900 0.001 0.000 1.127 441 Y CA 1.387 59.471 58.100 -0.027 0.000 1.131 441 Y CB 0.040 38.468 38.460 -0.055 0.000 0.995 441 Y HN -0.188 nan 8.280 nan 0.000 0.505 442 K N -0.057 120.509 120.400 0.276 0.000 2.044 442 K HA -0.246 4.057 4.320 -0.028 0.000 0.210 442 K C 2.298 178.965 176.600 0.112 0.000 1.049 442 K CA 1.594 57.985 56.287 0.173 0.000 0.927 442 K CB -0.507 32.065 32.500 0.121 0.000 0.713 442 K HN 0.382 nan 8.250 nan 0.000 0.443 443 A N 1.042 123.926 122.820 0.106 0.000 1.933 443 A HA -0.149 4.154 4.320 -0.028 0.000 0.218 443 A C 2.207 179.845 177.584 0.091 0.000 1.175 443 A CA 1.849 53.946 52.037 0.100 0.000 0.628 443 A CB -0.505 18.554 19.000 0.098 0.000 0.814 443 A HN 0.208 nan 8.150 nan 0.000 0.444 444 S N 0.043 115.763 115.700 0.032 0.000 2.382 444 S HA -0.087 4.366 4.470 -0.028 0.000 0.228 444 S C 1.811 176.380 174.600 -0.052 0.000 1.027 444 S CA 1.390 59.574 58.200 -0.027 0.000 0.991 444 S CB -0.440 62.673 63.200 -0.145 0.000 0.823 444 S HN 0.516 nan 8.310 nan 0.000 0.469 445 L N 1.234 122.406 121.223 -0.085 0.000 2.056 445 L HA -0.109 4.214 4.340 -0.028 0.000 0.207 445 L C 2.668 179.543 176.870 0.009 0.000 1.078 445 L CA 1.278 56.053 54.840 -0.109 0.000 0.749 445 L CB -0.475 41.570 42.059 -0.023 0.000 0.901 445 L HN 0.283 nan 8.230 nan 0.000 0.433 446 K N -0.376 120.062 120.400 0.064 0.000 2.026 446 K HA -0.260 4.043 4.320 -0.028 0.000 0.208 446 K C 2.300 178.969 176.600 0.115 0.000 1.048 446 K CA 1.717 58.053 56.287 0.082 0.000 0.929 446 K CB -0.296 32.259 32.500 0.092 0.000 0.713 446 K HN 0.097 nan 8.250 nan 0.000 0.439 447 Y N 1.595 121.929 120.300 0.057 0.000 2.114 447 Y HA -0.253 4.280 4.550 -0.027 0.000 0.282 447 Y C 1.986 177.985 175.900 0.165 0.000 1.165 447 Y CA 1.795 59.968 58.100 0.122 0.000 1.148 447 Y CB -0.226 38.254 38.460 0.032 0.000 0.972 447 Y HN 0.029 nan 8.280 nan 0.000 0.504 448 L N -0.988 120.352 121.223 0.195 0.000 2.083 448 L HA -0.248 4.075 4.340 -0.028 0.000 0.209 448 L C 2.774 179.698 176.870 0.090 0.000 1.083 448 L CA 1.682 56.600 54.840 0.130 0.000 0.752 448 L CB -0.817 41.254 42.059 0.019 0.000 0.899 448 L HN 0.256 nan 8.230 nan 0.000 0.433 449 S N -0.518 115.218 115.700 0.061 0.000 2.423 449 S HA -0.178 4.275 4.470 -0.028 0.000 0.231 449 S C 1.506 176.080 174.600 -0.044 0.000 1.014 449 S CA 1.433 59.656 58.200 0.037 0.000 0.965 449 S CB -0.225 63.001 63.200 0.043 0.000 0.785 449 S HN 0.397 nan 8.310 nan 0.000 0.495 450 D N 0.167 120.501 120.400 -0.109 0.000 2.355 450 D HA 0.113 4.736 4.640 -0.028 0.000 0.218 450 D C -0.192 175.697 176.300 -0.686 0.000 1.004 450 D CA 0.654 54.451 54.000 -0.339 0.000 0.880 450 D CB -0.011 40.570 40.800 -0.365 0.000 0.911 450 D HN 0.600 nan 8.370 nan 0.000 0.528 451 H N -1.250 117.703 119.070 -0.194 0.000 2.514 451 H HA 0.198 4.737 4.556 -0.028 0.000 0.226 451 H C -1.879 173.426 175.328 -0.038 0.000 1.421 451 H CA -1.079 54.876 56.048 -0.156 0.000 1.394 451 H CB 1.199 30.796 29.762 -0.275 0.000 1.701 451 H HN -0.069 nan 8.280 nan 0.000 0.515 452 P HA -0.062 nan 4.420 nan 0.000 0.233 452 P C 0.940 178.280 177.300 0.067 0.000 1.167 452 P CA 0.725 63.858 63.100 0.055 0.000 0.770 452 P CB 0.417 32.130 31.700 0.022 0.000 0.837 453 K N -0.494 119.947 120.400 0.067 0.000 2.504 453 K HA 0.061 4.364 4.320 -0.028 0.000 0.195 453 K C 1.776 178.424 176.600 0.080 0.000 1.036 453 K CA 0.420 56.746 56.287 0.064 0.000 0.984 453 K CB -0.456 32.078 32.500 0.056 0.000 0.788 453 K HN 0.189 nan 8.250 nan 0.000 0.488 454 L N 0.812 122.100 121.223 0.109 0.000 2.109 454 L HA -0.117 4.206 4.340 -0.028 0.000 0.207 454 L C 1.313 178.248 176.870 0.109 0.000 1.086 454 L CA 0.499 55.408 54.840 0.115 0.000 0.760 454 L CB -0.250 41.901 42.059 0.152 0.000 0.910 454 L HN 0.289 nan 8.230 nan 0.000 0.437 455 Q N 0.485 120.355 119.800 0.116 0.000 2.320 455 Q HA 0.041 4.364 4.340 -0.028 0.000 0.311 455 Q C 1.014 177.065 176.000 0.086 0.000 1.083 455 Q CA 0.983 56.857 55.803 0.119 0.000 1.001 455 Q CB 0.252 29.051 28.738 0.102 0.000 1.074 455 Q HN 0.412 nan 8.270 nan 0.000 0.379 456 G N 3.614 112.470 108.800 0.093 0.000 2.213 456 G HA2 -0.275 3.668 3.960 -0.028 0.000 0.236 456 G HA3 -0.275 3.668 3.960 -0.028 0.000 0.236 456 G C 0.565 175.488 174.900 0.038 0.000 0.991 456 G CA 0.268 45.407 45.100 0.064 0.000 0.629 456 G HN 0.688 nan 8.290 nan 0.000 0.517 457 I N 1.580 122.177 120.570 0.045 0.000 2.233 457 I HA 0.181 4.334 4.170 -0.028 0.000 0.243 457 I C 2.118 178.234 176.117 -0.002 0.000 1.093 457 I CA 1.101 62.414 61.300 0.023 0.000 1.380 457 I CB -0.321 37.700 38.000 0.035 0.000 1.067 457 I HN 0.413 nan 8.210 nan 0.000 0.413 458 A N 0.456 123.289 122.820 0.021 0.000 2.450 458 A HA 0.188 4.492 4.320 -0.028 0.000 0.255 458 A C 0.557 178.038 177.584 -0.173 0.000 1.096 458 A CA 0.114 52.144 52.037 -0.013 0.000 0.778 458 A CB 0.671 19.716 19.000 0.076 0.000 1.031 458 A HN 0.427 nan 8.150 nan 0.000 0.494 459 Q N -0.288 119.325 119.800 -0.311 0.000 2.040 459 Q HA 0.144 4.467 4.340 -0.028 0.000 0.212 459 Q C -0.222 175.437 176.000 -0.568 0.000 0.766 459 Q CA 0.016 55.507 55.803 -0.521 0.000 0.967 459 Q CB 0.713 29.303 28.738 -0.247 0.000 1.202 459 Q HN 0.819 nan 8.270 nan 0.000 0.446 460 Q N 0.758 120.331 119.800 -0.378 0.000 2.293 460 Q HA 0.327 4.650 4.340 -0.028 0.000 0.261 460 Q C -1.053 174.976 176.000 0.048 0.000 0.960 460 Q CA -0.487 55.234 55.803 -0.136 0.000 0.882 460 Q CB 0.901 29.619 28.738 -0.034 0.000 1.275 460 Q HN 0.054 nan 8.270 nan 0.000 0.445 461 N N 1.680 120.472 118.700 0.153 0.000 2.458 461 N HA 0.077 4.800 4.740 -0.028 0.000 0.258 461 N C -0.710 174.956 175.510 0.260 0.000 1.219 461 N CA 0.261 53.505 53.050 0.324 0.000 0.902 461 N CB 0.733 39.382 38.487 0.269 0.000 1.076 461 N HN 0.534 nan 8.380 nan 0.000 0.455 462 S N 1.309 117.188 115.700 0.299 0.000 2.584 462 S HA 0.158 4.611 4.470 -0.028 0.000 0.273 462 S C 0.247 174.982 174.600 0.224 0.000 1.311 462 S CA -0.624 57.728 58.200 0.252 0.000 1.034 462 S CB 0.332 63.679 63.200 0.245 0.000 0.939 462 S HN 0.412 nan 8.310 nan 0.000 0.513 463 F N 3.506 123.499 119.950 0.072 0.000 2.580 463 F HA -0.018 4.492 4.527 -0.028 0.000 0.398 463 F C 1.426 177.201 175.800 -0.042 0.000 1.023 463 F CA 0.139 58.167 58.000 0.046 0.000 1.188 463 F CB 0.331 39.371 39.000 0.067 0.000 1.005 463 F HN 0.685 nan 8.300 nan 0.000 0.546 464 K N 4.465 124.431 120.400 -0.722 0.000 2.391 464 K HA 0.060 4.363 4.320 -0.028 0.000 0.197 464 K C 1.002 177.100 176.600 -0.837 0.000 1.087 464 K CA 0.227 55.974 56.287 -0.900 0.000 1.012 464 K CB -0.149 31.506 32.500 -1.410 0.000 0.925 464 K HN 0.672 nan 8.250 nan 0.000 0.547 465 H N 0.443 118.940 119.070 -0.954 0.000 2.529 465 H HA 0.114 4.653 4.556 -0.029 0.000 0.277 465 H C 0.260 175.303 175.328 -0.475 0.000 0.999 465 H CA 1.030 56.717 56.048 -0.602 0.000 1.256 465 H CB 0.820 30.329 29.762 -0.422 0.000 1.402 465 H HN 0.226 nan 8.280 nan 0.000 0.566 466 T N 0.000 114.351 114.554 -0.339 0.000 3.816 466 T HA 0.000 4.333 4.350 -0.028 0.000 0.228 466 T CA 0.000 62.128 62.100 0.046 0.000 1.349 466 T CB 0.000 68.916 68.868 0.080 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658